Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395826/Gau-834032.inp" -scrdir="/scratch/webmo-1704971/395826/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 834033. 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 26-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) allyl anion 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 1.39125 B2 1.39125 B3 1.0842 B4 1.08737 B5 1.09657 B6 1.08737 B7 1.0842 A1 132.18322 A2 120.89969 A3 121.9462 A4 113.90839 A5 121.9462 A6 120.89969 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 1.391246 3 6 0 1.030915 0.000000 2.325473 4 1 0 0.818776 0.000000 3.388719 5 1 0 2.076835 0.000000 2.028116 6 1 0 -1.002479 0.000000 1.835660 7 1 0 0.922681 0.000000 -0.575351 8 1 0 -0.930318 0.000000 -0.556777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391246 0.000000 3 C 2.543740 1.391246 0.000000 4 H 3.486231 2.158770 1.084202 0.000000 5 H 2.902843 2.172291 1.087368 1.853093 0.000000 6 H 2.091557 1.096571 2.091557 2.393525 3.085323 7 H 1.087368 2.172291 2.902843 3.965431 2.847826 8 H 1.084202 2.158770 3.486231 4.315816 3.965431 6 7 8 6 H 0.000000 7 H 3.085323 0.000000 8 H 2.393525 1.853093 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 -1.271870 -0.179989 2 6 0 -0.000000 0.000000 0.383849 3 6 0 0.000000 1.271870 -0.179989 4 1 0 -0.000000 2.157908 0.444855 5 1 0 -0.000000 1.423913 -1.256675 6 1 0 -0.000000 0.000000 1.480420 7 1 0 -0.000000 -1.423913 -1.256675 8 1 0 -0.000000 -2.157908 0.444855 --------------------------------------------------------------------- Rotational constants (GHZ): 60.6264094 9.6637297 8.3351270 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 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.3090581387 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= 9.43D-05 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) (A2) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (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) = -117.316940970 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.96475 -9.92446 -9.92446 -0.55681 -0.44376 Alpha occ. eigenvalues -- -0.33183 -0.25092 -0.21106 -0.16630 -0.13472 Alpha occ. eigenvalues -- -0.08333 0.05449 Alpha virt. eigenvalues -- 0.15610 0.16449 0.17495 0.19130 0.19834 Alpha virt. eigenvalues -- 0.19868 0.23987 0.24015 0.25174 0.26418 Alpha virt. eigenvalues -- 0.28674 0.30190 0.30619 0.33987 0.36180 Alpha virt. eigenvalues -- 0.37330 0.40674 0.41622 0.49162 0.53790 Alpha virt. eigenvalues -- 0.58055 0.62423 0.67559 0.71061 0.72253 Alpha virt. eigenvalues -- 0.72991 0.75096 0.76517 0.78266 0.82551 Alpha virt. eigenvalues -- 0.83182 0.84769 0.87424 0.88747 0.93240 Alpha virt. eigenvalues -- 0.96091 0.97283 0.99436 1.00443 1.02066 Alpha virt. eigenvalues -- 1.02750 1.12814 1.24247 1.28356 1.30695 Alpha virt. eigenvalues -- 1.35448 1.47534 1.49728 1.53226 1.56214 Alpha virt. eigenvalues -- 1.59697 1.71664 1.86824 1.93162 1.93757 Alpha virt. eigenvalues -- 2.00585 2.10955 2.13788 2.30295 2.33462 Alpha virt. eigenvalues -- 2.35263 2.40307 2.42925 2.58152 2.61717 Alpha virt. eigenvalues -- 2.69002 2.73735 2.90520 2.92460 3.00386 Alpha virt. eigenvalues -- 3.01926 3.08840 3.09825 3.11209 3.14925 Alpha virt. eigenvalues -- 3.32352 3.37290 3.37667 3.41599 3.45110 Alpha virt. eigenvalues -- 3.54377 3.54442 3.56975 3.61841 3.66106 Alpha virt. eigenvalues -- 3.76997 3.78694 3.82883 3.86419 3.99011 Alpha virt. eigenvalues -- 4.01769 4.04591 4.35992 4.37327 4.80561 Alpha virt. eigenvalues -- 5.09434 24.04708 24.16847 24.28363 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -9.96475 -9.92446 -9.92446 -0.55681 -0.44376 1 1 C 1S 0.00391 0.39806 0.39805 -0.06014 -0.07859 2 2S 0.00329 0.32756 0.32746 -0.09277 -0.12211 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00070 -0.00031 -0.00011 0.03689 0.00030 5 2PZ 0.00036 -0.00006 -0.00015 0.01520 0.01079 6 3S 0.00059 0.01429 0.01495 0.23885 0.32172 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00274 0.00157 0.00078 0.05280 0.00633 9 3PZ -0.00141 0.00041 0.00088 0.02174 0.01540 10 4S -0.00156 -0.00421 0.00235 0.12745 0.17714 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00186 0.00001 -0.00013 0.01492 -0.00938 13 4PZ -0.00196 -0.00071 0.00180 0.00721 -0.00085 14 5S -0.01418 0.01099 -0.01802 0.06984 0.01103 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00296 0.00372 -0.00378 0.01383 -0.00422 17 5PZ -0.00052 0.00094 -0.00009 0.00044 -0.00028 18 6D 0 0.00010 0.00030 0.00021 -0.00009 0.00273 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00015 0.00013 0.00006 0.00375 0.00209 21 6D+2 0.00015 -0.00073 -0.00060 -0.00719 -0.00649 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00118 -0.00117 0.00335 -0.00105 0.00123 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00266 -0.00074 0.00105 0.00279 0.00292 26 7D+2 0.00124 -0.00083 -0.00005 -0.00588 -0.00141 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.56291 0.00000 -0.00566 -0.09203 0.00000 29 2S 0.46328 0.00000 -0.00457 -0.14268 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 -0.00106 0.00000 0.00000 -0.10663 32 2PZ 0.00036 0.00000 -0.00044 -0.01665 0.00000 33 3S 0.02005 0.00000 0.00247 0.37682 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00383 0.00000 0.00000 -0.14586 36 3PZ -0.00055 0.00000 0.00127 -0.02552 0.00000 37 4S -0.00176 0.00000 -0.01463 0.17225 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00131 0.00000 0.00000 -0.06213 40 4PZ 0.00148 0.00000 -0.00109 0.00036 0.00000 41 5S 0.02752 0.00000 0.03381 -0.12554 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00472 0.00000 0.00000 -0.00086 44 5PZ -0.00544 0.00000 -0.00677 0.02895 0.00000 45 6D 0 0.00038 0.00000 -0.00005 -0.00027 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 -0.00010 0.00000 0.00000 0.00796 48 6D+2 -0.00095 0.00000 -0.00016 -0.01116 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00069 0.00000 0.00366 -0.00042 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 -0.00473 0.00000 0.00000 0.00165 53 7D+2 -0.00077 0.00000 0.00634 -0.00736 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00391 -0.39806 0.39805 -0.06014 0.07859 56 2S 0.00329 -0.32756 0.32746 -0.09277 0.12211 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00070 -0.00031 0.00011 -0.03689 0.00030 59 2PZ 0.00036 0.00006 -0.00015 0.01520 -0.01079 60 3S 0.00059 -0.01429 0.01495 0.23885 -0.32172 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00274 0.00157 -0.00078 -0.05280 0.00633 63 3PZ -0.00141 -0.00041 0.00088 0.02174 -0.01540 64 4S -0.00156 0.00421 0.00235 0.12745 -0.17714 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00186 0.00001 0.00013 -0.01492 -0.00938 67 4PZ -0.00196 0.00071 0.00180 0.00721 0.00085 68 5S -0.01418 -0.01099 -0.01802 0.06984 -0.01103 69 5PX 0.00000 0.00000 0.00000 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0.00000 94 6 H 1S -0.00127 0.00000 0.00000 0.00000 -0.00000 95 2S -0.00501 0.00004 0.00000 0.00006 -0.00002 96 3S -0.00566 0.00003 -0.00000 0.00002 -0.00002 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 0.00001 0.00000 0.00000 0.00000 -0.00000 100 7 H 1S 0.00015 -0.00000 0.00000 0.00000 -0.00000 101 2S 0.00064 -0.00000 0.00000 -0.00000 -0.00000 102 3S 0.00100 -0.00000 0.00000 -0.00000 -0.00001 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 0.00003 -0.00000 0.00000 0.00000 0.00000 107 2S 0.00011 -0.00000 0.00000 0.00000 0.00000 108 3S 0.00012 0.00000 0.00000 0.00000 0.00000 109 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 4PY 0.00001 0.00000 -0.00000 -0.00000 -0.00000 111 4PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 76 77 78 79 80 76 6D-2 0.00012 77 7D 0 0.00000 0.00050 78 7D+1 0.00000 -0.00000 0.00017 79 7D-1 -0.00000 0.00000 0.00000 0.00029 80 7D+2 -0.00000 0.00000 0.00000 -0.00000 0.00021 81 7D-2 0.00010 0.00000 0.00000 -0.00000 0.00000 82 4 H 1S 0.00000 -0.00000 -0.00000 -0.00073 -0.00005 83 2S 0.00000 -0.00000 -0.00000 -0.00093 -0.00011 84 3S 0.00000 -0.00000 -0.00000 -0.00006 -0.00001 85 4PX -0.00004 0.00000 0.00001 0.00000 0.00000 86 4PY 0.00000 0.00003 -0.00000 -0.00002 -0.00000 87 4PZ 0.00000 -0.00001 0.00000 0.00002 -0.00000 88 5 H 1S -0.00000 -0.00053 -0.00000 -0.00007 0.00001 89 2S -0.00000 -0.00069 0.00000 -0.00011 0.00001 90 3S -0.00000 0.00002 0.00000 -0.00000 -0.00000 91 4PX -0.00001 0.00000 -0.00002 -0.00000 0.00000 92 4PY -0.00000 -0.00001 0.00000 0.00004 -0.00001 93 4PZ -0.00000 0.00001 0.00000 -0.00001 0.00000 94 6 H 1S -0.00000 0.00021 0.00000 0.00030 -0.00004 95 2S -0.00000 0.00082 0.00000 0.00113 -0.00019 96 3S -0.00000 0.00031 0.00000 0.00035 -0.00010 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 0.00002 0.00000 0.00008 -0.00001 100 7 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 101 2S -0.00000 -0.00003 0.00000 0.00000 -0.00002 102 3S -0.00000 -0.00007 0.00000 -0.00004 -0.00006 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 -0.00000 107 2S -0.00000 -0.00000 0.00000 0.00000 -0.00001 108 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 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 0.00085 82 4 H 1S -0.00000 0.08306 83 2S -0.00000 0.08832 0.18966 84 3S -0.00000 0.02128 0.07020 0.04799 85 4PX 0.00008 0.00000 0.00000 0.00000 0.00096 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 -0.00084 -0.00340 -0.00000 89 2S 0.00000 -0.00086 -0.00751 -0.01483 -0.00000 90 3S -0.00000 -0.00294 -0.01280 -0.01567 -0.00000 91 4PX 0.00001 0.00000 0.00000 0.00000 0.00001 92 4PY -0.00000 0.00001 0.00019 0.00014 0.00000 93 4PZ 0.00000 -0.00000 -0.00016 -0.00036 -0.00000 94 6 H 1S -0.00000 -0.00000 -0.00005 -0.00081 -0.00000 95 2S -0.00000 -0.00006 -0.00089 -0.00397 -0.00000 96 3S -0.00000 -0.00058 -0.00283 -0.00603 -0.00000 97 4PX 0.00002 -0.00000 -0.00000 -0.00000 0.00000 98 4PY -0.00000 -0.00000 -0.00001 -0.00004 -0.00000 99 4PZ -0.00000 -0.00000 -0.00002 -0.00006 -0.00000 100 7 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 101 2S -0.00000 0.00000 -0.00000 -0.00002 -0.00000 102 3S -0.00000 -0.00000 -0.00002 -0.00023 -0.00000 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 0.00000 107 2S -0.00000 -0.00000 -0.00000 -0.00005 0.00000 108 3S -0.00000 -0.00000 -0.00005 -0.00031 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 0.00115 87 4PZ -0.00000 0.00061 88 5 H 1S -0.00001 0.00002 0.08273 89 2S -0.00018 0.00023 0.08836 0.19060 90 3S -0.00019 0.00002 0.02058 0.06807 0.04542 91 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PY 0.00000 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 0.00034 95 2S -0.00004 0.00000 0.00000 0.00012 0.00214 96 3S -0.00014 -0.00001 0.00035 0.00217 0.00570 97 4PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 98 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00001 99 4PZ -0.00000 0.00000 -0.00000 0.00000 0.00004 100 7 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00012 101 2S -0.00000 -0.00000 0.00000 0.00004 0.00073 102 3S -0.00000 0.00000 0.00012 0.00073 0.00239 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 4PY -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00000 -0.00002 108 3S 0.00000 0.00000 -0.00000 -0.00002 -0.00023 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 0.00086 92 4PY 0.00000 0.00021 93 4PZ 0.00000 0.00000 0.00159 94 6 H 1S -0.00000 -0.00000 -0.00000 0.08406 95 2S -0.00000 -0.00000 -0.00000 0.09168 0.20174 96 3S -0.00000 -0.00001 0.00004 0.02404 0.08156 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 -0.00000 0.00000 0.00000 0.00012 102 3S -0.00000 -0.00001 -0.00000 0.00034 0.00214 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 -0.00006 107 2S 0.00000 0.00000 0.00000 -0.00005 -0.00089 108 3S 0.00000 0.00000 0.00000 -0.00081 -0.00397 109 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 110 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 111 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.06371 97 4PX 0.00000 0.00045 98 4PY 0.00000 0.00000 0.00020 99 4PZ 0.00000 0.00000 -0.00000 0.00158 100 7 H 1S 0.00035 0.00000 -0.00000 -0.00000 0.08273 101 2S 0.00217 0.00000 -0.00000 0.00000 0.08836 102 3S 0.00570 0.00000 -0.00001 0.00004 0.02058 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 4PY -0.00001 0.00000 0.00000 -0.00000 0.00000 105 4PZ 0.00004 0.00000 -0.00000 -0.00000 0.00000 106 8 H 1S -0.00058 0.00000 -0.00000 -0.00000 -0.00001 107 2S -0.00283 0.00000 -0.00001 -0.00002 -0.00084 108 3S -0.00603 0.00000 -0.00004 -0.00006 -0.00340 109 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 4PY -0.00014 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 0.19060 102 3S 0.06807 0.04542 103 4PX 0.00000 0.00000 0.00086 104 4PY 0.00000 0.00000 0.00000 0.00021 105 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00159 106 8 H 1S -0.00086 -0.00294 0.00000 0.00001 -0.00000 107 2S -0.00751 -0.01280 0.00000 0.00019 -0.00016 108 3S -0.01483 -0.01567 0.00000 0.00014 -0.00036 109 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 110 4PY -0.00018 -0.00019 0.00000 0.00000 -0.00000 111 4PZ 0.00023 0.00002 0.00000 0.00001 0.00003 106 107 108 109 110 106 8 H 1S 0.08306 107 2S 0.08832 0.18966 108 3S 0.02128 0.07020 0.04799 109 4PX 0.00000 0.00000 0.00000 0.00096 110 4PY 0.00000 0.00000 0.00000 0.00000 0.00115 111 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 111 4PZ 0.00061 Gross orbital populations: 1 1 1 C 1S 1.10312 2 2S 0.88561 3 2PX 0.22204 4 2PY 0.22206 5 2PZ 0.21329 6 3S 0.73983 7 3PX 0.50656 8 3PY 0.47929 9 3PZ 0.44919 10 4S 0.43126 11 4PX 0.53146 12 4PY 0.21430 13 4PZ 0.21712 14 5S 0.13684 15 5PX 0.19872 16 5PY 0.02960 17 5PZ 0.02844 18 6D 0 0.00325 19 6D+1 0.00017 20 6D-1 0.00416 21 6D+2 0.00251 22 6D-2 0.00094 23 7D 0 0.00571 24 7D+1 0.00165 25 7D-1 0.00308 26 7D+2 0.00394 27 7D-2 0.01055 28 2 C 1S 1.10338 29 2S 0.88544 30 2PX 0.16201 31 2PY 0.24989 32 2PZ 0.22390 33 3S 0.78443 34 3PX 0.40317 35 3PY 0.54571 36 3PZ 0.48182 37 4S 0.36209 38 4PX 0.32170 39 4PY 0.15728 40 4PZ 0.17302 41 5S -0.23265 42 5PX 0.04982 43 5PY -0.01730 44 5PZ -0.00293 45 6D 0 0.00467 46 6D+1 0.00038 47 6D-1 0.00436 48 6D+2 0.00351 49 6D-2 0.00483 50 7D 0 0.01171 51 7D+1 -0.00038 52 7D-1 0.01234 53 7D+2 0.00734 54 7D-2 0.06486 55 3 C 1S 1.10312 56 2S 0.88561 57 2PX 0.22204 58 2PY 0.22206 59 2PZ 0.21329 60 3S 0.73983 61 3PX 0.50656 62 3PY 0.47929 63 3PZ 0.44919 64 4S 0.43126 65 4PX 0.53146 66 4PY 0.21430 67 4PZ 0.21712 68 5S 0.13684 69 5PX 0.19872 70 5PY 0.02960 71 5PZ 0.02844 72 6D 0 0.00325 73 6D+1 0.00017 74 6D-1 0.00416 75 6D+2 0.00251 76 6D-2 0.00094 77 7D 0 0.00571 78 7D+1 0.00165 79 7D-1 0.00308 80 7D+2 0.00394 81 7D-2 0.01055 82 4 H 1S 0.28023 83 2S 0.53575 84 3S 0.13891 85 4PX 0.01142 86 4PY 0.01115 87 4PZ 0.00711 88 5 H 1S 0.27924 89 2S 0.53757 90 3S 0.14159 91 4PX 0.01033 92 4PY 0.00369 93 4PZ 0.01481 94 6 H 1S 0.28285 95 2S 0.54674 96 3S 0.14799 97 4PX 0.00592 98 4PY 0.00380 99 4PZ 0.01534 100 7 H 1S 0.27924 101 2S 0.53757 102 3S 0.14159 103 4PX 0.01033 104 4PY 0.00369 105 4PZ 0.01481 106 8 H 1S 0.28023 107 2S 0.53575 108 3S 0.13891 109 4PX 0.01142 110 4PY 0.01115 111 4PZ 0.00711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.541834 0.519657 -0.242651 0.013740 0.000933 -0.039370 2 C 0.519657 4.644955 0.519657 -0.049629 -0.082511 0.344376 3 C -0.242651 0.519657 5.541834 0.412753 0.437780 -0.039370 4 H 0.013740 -0.049629 0.412753 0.683046 -0.059115 -0.015535 5 H 0.000933 -0.082511 0.437780 -0.059115 0.675427 0.010893 6 H -0.039370 0.344376 -0.039370 -0.015535 0.010893 0.746295 7 H 0.437780 -0.082511 0.000933 -0.000271 0.004103 0.010893 8 H 0.412753 -0.049629 0.013740 -0.000415 -0.000271 -0.015535 7 8 1 C 0.437780 0.412753 2 C -0.082511 -0.049629 3 C 0.000933 0.013740 4 H -0.000271 -0.000415 5 H 0.004103 -0.000271 6 H 0.010893 -0.015535 7 H 0.675427 -0.059115 8 H -0.059115 0.683046 Mulliken charges: 1 1 C -0.644678 2 C 0.235634 3 C -0.644678 4 H 0.015425 5 H 0.012760 6 H -0.002650 7 H 0.012760 8 H 0.015425 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.616492 2 C 0.232984 3 C -0.616492 Electronic spatial extent (au): = 209.3347 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.6907 Tot= 0.6907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6102 YY= -34.8994 ZZ= -23.8914 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4765 YY= -4.7657 ZZ= 6.2423 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 1.3819 XYY= -0.0000 XXY= 0.0000 XXZ= 1.4328 XZZ= -0.0000 YZZ= 0.0000 YYZ= 3.2274 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.1523 YYYY= -285.5632 ZZZZ= -73.1447 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.9827 XXZZ= -25.2167 YYZZ= -56.5552 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 6.430905813871D+01 E-N=-4.054623079643D+02 KE= 1.167480810063D+02 Symmetry A1 KE= 7.345073849014D+01 Symmetry A2 KE= 1.940431887536D+00 Symmetry B1 KE= 1.901492662223D+00 Symmetry B2 KE= 3.945541796637D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -9.964754 15.956893 2 (B2)--O -9.924463 15.956324 3 (A1)--O -9.924462 15.955403 4 (A1)--O -0.556805 1.498284 5 (B2)--O -0.443762 1.424252 6 (A1)--O -0.331832 1.196915 7 (A1)--O -0.250919 1.006570 8 (B2)--O -0.211059 1.169752 9 (B2)--O -0.166296 1.177381 10 (A1)--O -0.134720 1.111304 11 (B1)--O -0.083332 0.950746 12 (A2)--O 0.054490 0.970216 13 (A1)--V 0.156101 0.213839 14 (B2)--V 0.164490 0.194538 15 (A1)--V 0.174947 0.204370 16 (B1)--V 0.191295 0.335316 17 (A1)--V 0.198339 0.200690 18 (B2)--V 0.198678 0.192245 19 (B1)--V 0.239865 0.339393 20 (A2)--V 0.240150 0.393229 21 (A1)--V 0.251736 0.235235 22 (B2)--V 0.264184 0.259118 23 (A1)--V 0.286743 0.380167 24 (B2)--V 0.301904 0.249738 25 (B1)--V 0.306186 1.176033 26 (A1)--V 0.339868 0.693795 27 (B2)--V 0.361801 0.777804 28 (A1)--V 0.373298 0.678832 29 (B2)--V 0.406736 0.845938 30 (A1)--V 0.416223 0.943307 31 (A1)--V 0.491619 0.993671 32 (B2)--V 0.537900 0.931496 33 (A1)--V 0.580554 0.998847 34 (B2)--V 0.624230 0.998567 35 (A1)--V 0.675592 1.459060 36 (B2)--V 0.710608 1.398154 37 (A1)--V 0.722530 1.629788 38 (B1)--V 0.729908 1.213304 39 (B1)--V 0.750961 1.301725 40 (A2)--V 0.765166 1.425173 41 (A1)--V 0.782662 1.473458 42 (B1)--V 0.825508 1.578471 43 (B2)--V 0.831821 1.766672 44 (A2)--V 0.847690 1.164578 45 (A1)--V 0.874239 2.105555 46 (B2)--V 0.887470 2.159604 47 (A1)--V 0.932400 2.224251 48 (B2)--V 0.960915 1.232575 49 (A1)--V 0.972834 1.921465 50 (A2)--V 0.994363 1.395907 51 (A1)--V 1.004431 1.189717 52 (B2)--V 1.020664 2.460457 53 (B1)--V 1.027503 1.399612 54 (A1)--V 1.128139 1.597140 55 (B2)--V 1.242468 1.576551 56 (A1)--V 1.283564 1.789938 57 (B2)--V 1.306948 1.719095 58 (B1)--V 1.354479 1.695035 59 (A2)--V 1.475341 1.867780 60 (A1)--V 1.497275 2.567909 61 (A1)--V 1.532264 2.161234 62 (B2)--V 1.562142 2.444186 63 (B2)--V 1.596973 2.615034 64 (A1)--V 1.716644 2.540195 65 (B1)--V 1.868239 2.283580 66 (B1)--V 1.931622 2.385071 67 (A2)--V 1.937567 2.375160 68 (B2)--V 2.005852 2.543473 69 (A2)--V 2.109546 2.539493 70 (A1)--V 2.137879 3.289872 71 (B1)--V 2.302953 2.752377 72 (B2)--V 2.334621 3.534030 73 (A1)--V 2.352626 3.476629 74 (A1)--V 2.403069 3.694252 75 (B2)--V 2.429254 3.723712 76 (B2)--V 2.581521 3.666946 77 (A1)--V 2.617172 3.711631 78 (B2)--V 2.690022 3.432469 79 (A1)--V 2.737351 4.185829 80 (A1)--V 2.905200 3.956629 81 (B1)--V 2.924601 6.245721 82 (A1)--V 3.003861 4.271698 83 (B2)--V 3.019255 4.348680 84 (A2)--V 3.088396 6.329761 85 (B2)--V 3.098254 4.270240 86 (B1)--V 3.112088 6.347797 87 (A1)--V 3.149249 4.442137 88 (A1)--V 3.323521 5.177306 89 (A2)--V 3.372903 4.723837 90 (B2)--V 3.376669 6.328416 91 (B1)--V 3.415995 4.852435 92 (B2)--V 3.451103 5.103889 93 (B1)--V 3.543767 4.965217 94 (A2)--V 3.544424 4.958042 95 (A1)--V 3.569748 5.908613 96 (A1)--V 3.618414 6.376057 97 (B2)--V 3.661059 6.187649 98 (A1)--V 3.769966 6.102126 99 (B1)--V 3.786937 5.277886 100 (B2)--V 3.828830 6.009254 101 (A2)--V 3.864190 5.393635 102 (B2)--V 3.990114 5.734645 103 (A1)--V 4.017686 5.773955 104 (A1)--V 4.045911 5.835496 105 (B2)--V 4.359918 6.166071 106 (A1)--V 4.373270 6.235364 107 (A1)--V 4.805612 6.894856 108 (B2)--V 5.094339 7.600227 109 (A1)--V 24.047082 60.330450 110 (B2)--V 24.168467 60.340305 111 (A1)--V 24.283629 60.356172 Total kinetic energy from orbitals= 1.167480810063D+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) allyl anion C2v Storage needed: 37527 in NPA, 49708 in NBO (********** available) GSVD: LWork= 5129 too small for GESVD, short by 8733 words or 8733 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -9.79315 2 C 1 S Val( 2S) 1.02411 0.01395 3 C 1 S Ryd( 4S) 0.00156 0.86992 4 C 1 S Ryd( 3S) 0.00010 0.72901 5 C 1 S Ryd( 5S) 0.00000 23.08746 6 C 1 px Val( 2p) 1.47001 0.08639 7 C 1 px Ryd( 3p) 0.03062 0.39060 8 C 1 px Ryd( 4p) 0.00006 1.00319 9 C 1 px Ryd( 5p) 0.00000 2.67450 10 C 1 py Val( 2p) 1.09338 0.15601 11 C 1 py Ryd( 3p) 0.00950 0.56818 12 C 1 py Ryd( 4p) 0.00047 1.33556 13 C 1 py Ryd( 5p) 0.00008 3.06888 14 C 1 pz Val( 2p) 1.13393 0.17700 15 C 1 pz Ryd( 3p) 0.00649 0.70394 16 C 1 pz Ryd( 4p) 0.00049 1.19679 17 C 1 pz Ryd( 5p) 0.00003 2.98143 18 C 1 dxy Ryd( 3d) 0.00014 1.77846 19 C 1 dxy Ryd( 4d) 0.00005 2.93644 20 C 1 dxz Ryd( 3d) 0.00032 1.62555 21 C 1 dxz Ryd( 4d) 0.00013 2.83090 22 C 1 dyz Ryd( 3d) 0.00131 2.15475 23 C 1 dyz Ryd( 4d) 0.00015 3.23738 24 C 1 dx2y2 Ryd( 3d) 0.00127 2.10126 25 C 1 dx2y2 Ryd( 4d) 0.00008 3.19280 26 C 1 dz2 Ryd( 3d) 0.00087 2.05704 27 C 1 dz2 Ryd( 4d) 0.00020 3.19630 28 C 2 S Cor( 1S) 1.99924 -9.81842 29 C 2 S Val( 2S) 0.96062 0.02917 30 C 2 S Ryd( 3S) 0.00354 0.91087 31 C 2 S Ryd( 4S) 0.00019 1.18128 32 C 2 S Ryd( 5S) 0.00000 22.54054 33 C 2 px Val( 2p) 0.99184 0.11637 34 C 2 px Ryd( 4p) 0.00121 0.74639 35 C 2 px Ryd( 3p) 0.00056 0.50647 36 C 2 px Ryd( 5p) 0.00002 2.84201 37 C 2 py Val( 2p) 1.11169 0.15266 38 C 2 py Ryd( 4p) 0.00535 0.98857 39 C 2 py Ryd( 3p) 0.00013 0.61931 40 C 2 py Ryd( 5p) 0.00013 3.51190 41 C 2 pz Val( 2p) 1.13269 0.16756 42 C 2 pz Ryd( 4p) 0.00591 1.09953 43 C 2 pz Ryd( 3p) 0.00052 0.58151 44 C 2 pz Ryd( 5p) 0.00007 3.38089 45 C 2 dxy Ryd( 4d) 0.00206 2.92159 46 C 2 dxy Ryd( 3d) 0.00000 1.98854 47 C 2 dxz Ryd( 4d) 0.00011 2.75023 48 C 2 dxz Ryd( 3d) 0.00000 1.83969 49 C 2 dyz Ryd( 4d) 0.00062 3.21920 50 C 2 dyz Ryd( 3d) 0.00053 2.32558 51 C 2 dx2y2 Ryd( 4d) 0.00023 3.34035 52 C 2 dx2y2 Ryd( 3d) 0.00092 2.42558 53 C 2 dz2 Ryd( 4d) 0.00057 3.23394 54 C 2 dz2 Ryd( 3d) 0.00082 2.21511 55 C 3 S Cor( 1S) 1.99929 -9.79315 56 C 3 S Val( 2S) 1.02411 0.01395 57 C 3 S Ryd( 4S) 0.00156 0.86992 58 C 3 S Ryd( 3S) 0.00010 0.72901 59 C 3 S Ryd( 5S) 0.00000 23.08746 60 C 3 px Val( 2p) 1.47001 0.08639 61 C 3 px Ryd( 3p) 0.03062 0.39060 62 C 3 px Ryd( 4p) 0.00006 1.00319 63 C 3 px Ryd( 5p) 0.00000 2.67450 64 C 3 py Val( 2p) 1.09338 0.15601 65 C 3 py Ryd( 3p) 0.00950 0.56818 66 C 3 py Ryd( 4p) 0.00047 1.33556 67 C 3 py Ryd( 5p) 0.00008 3.06888 68 C 3 pz Val( 2p) 1.13393 0.17700 69 C 3 pz Ryd( 3p) 0.00649 0.70394 70 C 3 pz Ryd( 4p) 0.00049 1.19679 71 C 3 pz Ryd( 5p) 0.00003 2.98143 72 C 3 dxy Ryd( 3d) 0.00014 1.77846 73 C 3 dxy Ryd( 4d) 0.00005 2.93644 74 C 3 dxz Ryd( 3d) 0.00032 1.62555 75 C 3 dxz Ryd( 4d) 0.00013 2.83090 76 C 3 dyz Ryd( 3d) 0.00131 2.15475 77 C 3 dyz Ryd( 4d) 0.00015 3.23738 78 C 3 dx2y2 Ryd( 3d) 0.00127 2.10126 79 C 3 dx2y2 Ryd( 4d) 0.00008 3.19280 80 C 3 dz2 Ryd( 3d) 0.00087 2.05704 81 C 3 dz2 Ryd( 4d) 0.00020 3.19630 82 H 4 S Val( 1S) 0.83873 0.24202 83 H 4 S Ryd( 2S) 0.00068 0.73042 84 H 4 S Ryd( 3S) 0.00021 2.40777 85 H 4 px Ryd( 2p) 0.00025 2.02268 86 H 4 py Ryd( 2p) 0.00020 2.87365 87 H 4 pz Ryd( 2p) 0.00022 2.67354 88 H 5 S Val( 1S) 0.84438 0.24224 89 H 5 S Ryd( 2S) 0.00200 0.84746 90 H 5 S Ryd( 3S) 0.00013 2.27629 91 H 5 px Ryd( 2p) 0.00041 2.03441 92 H 5 py Ryd( 2p) 0.00006 2.50649 93 H 5 pz Ryd( 2p) 0.00039 2.99570 94 H 6 S Val( 1S) 0.85141 0.22514 95 H 6 S Ryd( 2S) 0.00365 0.57044 96 H 6 S Ryd( 3S) 0.00007 2.49420 97 H 6 px Ryd( 2p) 0.00019 2.04528 98 H 6 py Ryd( 2p) 0.00014 2.63743 99 H 6 pz Ryd( 2p) 0.00032 3.02085 100 H 7 S Val( 1S) 0.84438 0.24224 101 H 7 S Ryd( 2S) 0.00200 0.84746 102 H 7 S Ryd( 3S) 0.00013 2.27629 103 H 7 px Ryd( 2p) 0.00041 2.03441 104 H 7 py Ryd( 2p) 0.00006 2.50649 105 H 7 pz Ryd( 2p) 0.00039 2.99570 106 H 8 S Val( 1S) 0.83873 0.24202 107 H 8 S Ryd( 2S) 0.00068 0.73042 108 H 8 S Ryd( 3S) 0.00021 2.40777 109 H 8 px Ryd( 2p) 0.00025 2.02268 110 H 8 py Ryd( 2p) 0.00020 2.87365 111 H 8 pz Ryd( 2p) 0.00022 2.67354 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 -0.77465 1.99929 4.72143 0.05393 6.77465 C 2 -0.21957 1.99924 4.19684 0.02349 6.21957 C 3 -0.77465 1.99929 4.72143 0.05393 6.77465 H 4 0.15969 0.00000 0.83873 0.00157 0.84031 H 5 0.15263 0.00000 0.84438 0.00299 0.84737 H 6 0.14421 0.00000 0.85141 0.00438 0.85579 H 7 0.15263 0.00000 0.84438 0.00299 0.84737 H 8 0.15969 0.00000 0.83873 0.00157 0.84031 ======================================================================= * Total * -1.00000 5.99781 17.85733 0.14485 24.00000 Natural Population -------------------------------------------------------- Core 5.99781 ( 99.9636% of 6) Valence 17.85733 ( 99.2074% of 18) Natural Minimal Basis 23.85515 ( 99.3964% of 24) Natural Rydberg Basis 0.14485 ( 0.6036% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.70)3p( 0.05) C 2 [core]2S( 0.96)2p( 3.24)4p( 0.01) C 3 [core]2S( 1.02)2p( 3.70)3p( 0.05) H 4 1S( 0.84) H 5 1S( 0.84) H 6 1S( 0.85) H 7 1S( 0.84) H 8 1S( 0.84) 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 23.35466 0.64534 3 8 0 1 1 1 0.52 2(2) 1.90 23.35466 0.64534 3 8 0 1 1 1 0.52 3(1) 1.80 23.35466 0.64534 3 8 0 1 1 1 0.52 4(2) 1.80 23.35466 0.64534 3 8 0 1 1 1 0.52 5(1) 1.70 23.35466 0.64534 3 8 0 1 1 1 0.52 6(2) 1.70 23.35466 0.64534 3 8 0 1 1 1 0.52 7(1) 1.60 23.35466 0.64534 3 8 0 1 1 1 0.52 8(2) 1.60 23.35466 0.64534 3 8 0 1 1 1 0.52 9(1) 1.50 23.35466 0.64534 3 8 0 1 1 1 0.52 10(2) 1.50 23.35466 0.64534 3 8 0 1 1 1 0.52 11(1) 1.90 23.35466 0.64534 3 8 0 1 1 1 0.52 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99782 ( 99.964% of 6) Valence Lewis 17.35684 ( 96.427% of 18) ================== ============================ Total Lewis 23.35466 ( 97.311% of 24) ----------------------------------------------------- Valence non-Lewis 0.57550 ( 2.398% of 24) Rydberg non-Lewis 0.06984 ( 0.291% of 24) ================== ============================ Total non-Lewis 0.64534 ( 2.689% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98871) BD ( 1) C 1 - C 2 ( 48.16%) 0.6940* C 1 s( 39.64%)p 1.52( 60.19%)d 0.00( 0.18%) 0.0002 0.6290 -0.0257 0.0021 0.0003 0.0000 0.0000 0.0000 0.0000 0.7089 -0.0694 -0.0011 0.0037 0.3057 -0.0321 0.0036 0.0019 0.0000 0.0000 0.0000 0.0000 0.0223 0.0016 -0.0350 0.0039 -0.0044 -0.0040 ( 51.84%) 0.7200* C 2 s( 38.73%)p 1.58( 61.20%)d 0.00( 0.07%) 0.0000 0.6221 -0.0182 -0.0016 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.7063 0.0294 0.0039 -0.0001 -0.3349 -0.0015 0.0068 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0087 0.0113 -0.0010 -0.0209 -0.0061 0.0013 2. (1.98533) BD ( 2) C 1 - C 2 ( 66.51%) 0.8156* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 0.0730 0.0013 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.0062 0.0122 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 33.49%) 0.5787* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0349 0.0238 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0320 0.0001 -0.0103 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.98480) BD ( 1) C 1 - H 7 ( 57.79%) 0.7602* C 1 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) 0.0002 -0.5486 -0.0141 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.1265 -0.0207 0.0066 -0.0034 0.8244 -0.0452 -0.0017 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0020 -0.0051 0.0000 -0.0016 -0.0251 -0.0067 ( 42.21%) 0.6497* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0035 -0.0002 0.0000 -0.0008 -0.0202 4. (1.98567) BD ( 1) C 1 - H 8 ( 57.90%) 0.7609* C 1 s( 30.23%)p 2.31( 69.69%)d 0.00( 0.08%) 0.0004 -0.5497 -0.0089 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.6869 -0.0457 -0.0013 -0.0015 -0.4718 0.0184 0.0063 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0235 0.0048 0.0092 0.0054 -0.0090 0.0056 ( 42.10%) 0.6489* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 0.0002 0.0000 -0.0138 0.0139 5. (1.98871) BD ( 1) C 2 - C 3 ( 51.84%) 0.7200* C 2 s( 38.73%)p 1.58( 61.20%)d 0.00( 0.07%) 0.0000 0.6221 -0.0182 -0.0016 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7063 -0.0294 -0.0039 0.0001 -0.3349 -0.0015 0.0068 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0113 -0.0010 -0.0209 -0.0061 0.0013 ( 48.16%) 0.6940* C 3 s( 39.64%)p 1.52( 60.19%)d 0.00( 0.18%) 0.0002 0.6290 -0.0257 0.0021 0.0003 0.0000 0.0000 0.0000 0.0000 -0.7089 0.0694 0.0011 -0.0037 0.3057 -0.0321 0.0036 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0223 -0.0016 -0.0350 0.0039 -0.0044 -0.0040 6. (1.96577) BD ( 1) C 2 - H 6 ( 57.37%) 0.7574* C 2 s( 22.68%)p 3.41( 77.24%)d 0.00( 0.08%) -0.0004 0.4743 0.0426 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8787 0.0131 -0.0148 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0063 -0.0024 0.0057 0.0260 ( 42.63%) 0.6529* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0042 0.0001 0.0000 0.0000 -0.0174 7. (1.98567) BD ( 1) C 3 - H 4 ( 57.90%) 0.7609* C 3 s( 30.23%)p 2.31( 69.69%)d 0.00( 0.08%) -0.0004 0.5497 0.0089 -0.0008 -0.0004 0.0000 0.0000 0.0000 0.0000 0.6869 -0.0457 -0.0013 -0.0015 0.4718 -0.0184 -0.0063 0.0019 0.0000 0.0000 0.0000 0.0000 0.0235 0.0048 -0.0092 -0.0054 0.0090 -0.0056 ( 42.10%) 0.6489* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 -0.0002 0.0000 -0.0138 -0.0139 8. (1.98480) BD ( 1) C 3 - H 5 ( 57.79%) 0.7602* C 3 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) 0.0002 -0.5486 -0.0141 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1265 0.0207 -0.0066 0.0034 0.8244 -0.0452 -0.0017 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0051 0.0000 -0.0016 -0.0251 -0.0067 ( 42.21%) 0.6497* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0035 -0.0002 0.0000 0.0008 -0.0202 9. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 10. (1.99924) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0004 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. (1.99929) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -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 12. (1.48738) LP ( 1) C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9941 0.1072 0.0033 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 -0.0059 0.0139 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.01573) RY*( 1) C 1 s( 0.00%)p 1.00( 98.43%)d 0.02( 1.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0725 0.9876 0.0580 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0890 -0.0089 0.0500 -0.0724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.00472) RY*( 2) C 1 s( 5.88%)p15.39( 90.54%)d 0.61( 3.57%) -0.0000 0.0010 0.2417 -0.0179 0.0092 -0.0000 -0.0000 -0.0000 -0.0000 0.0406 0.5591 -0.2589 0.0354 -0.0211 -0.6988 0.1846 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0036 0.1152 0.0355 0.0543 0.0040 0.1350 15. (0.00102) RY*( 3) C 1 s( 41.81%)p 1.25( 52.28%)d 0.14( 5.91%) -0.0000 0.0088 0.6236 0.1708 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0388 0.1892 -0.2866 -0.1944 0.0312 0.3139 -0.5149 -0.0321 -0.0000 -0.0000 -0.0000 -0.0000 0.1329 -0.1475 0.1063 -0.0546 -0.0213 0.0702 16. (0.00020) RY*( 4) C 1 s( 5.80%)p10.01( 58.04%)d 6.23( 36.16%) 0.0000 -0.0044 0.0744 0.2289 -0.0075 -0.0000 -0.0000 -0.0000 -0.0000 -0.0644 -0.5075 0.0954 -0.1321 -0.0337 -0.4780 -0.0898 -0.2334 -0.0000 -0.0000 -0.0000 -0.0000 0.5598 -0.1769 0.0125 -0.0953 0.0302 0.0818 17. (0.00014) RY*( 5) C 1 s( 33.40%)p 0.59( 19.58%)d 1.41( 47.02%) -0.0000 -0.0028 0.1134 0.5643 -0.0523 -0.0000 -0.0000 -0.0000 -0.0000 -0.0054 -0.0987 0.3322 -0.1057 -0.0155 -0.1260 -0.1419 0.1681 -0.0000 -0.0000 -0.0000 -0.0000 -0.3872 0.2112 -0.2653 0.2651 -0.2515 0.2680 18. (0.00008) RY*( 6) C 1 s( 9.58%)p 6.16( 58.98%)d 3.28( 31.45%) 19. (0.00000) RY*( 7) C 1 s( 94.09%)p 0.03( 2.85%)d 0.03( 3.06%) 20. (0.00001) RY*( 8) C 1 s( 7.69%)p 7.81( 60.07%)d 4.19( 32.24%) 21. (0.00000) RY*( 9) C 1 s( 4.60%)p20.30( 93.33%)d 0.45( 2.07%) 22. (0.00000) RY*(10) C 1 s( 28.44%)p 0.75( 21.35%)d 1.77( 50.21%) 23. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(12) C 1 s( 19.93%)p 4.01( 79.90%)d 0.01( 0.17%) 25. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 26. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 27. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 28. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 29. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(18) C 1 s( 1.42%)p 6.18( 8.77%)d63.27( 89.81%) 31. (0.00000) RY*(19) C 1 s( 20.52%)p 0.66( 13.62%)d 3.21( 65.85%) 32. (0.00000) RY*(20) C 1 s( 3.83%)p 0.94( 3.60%)d24.19( 92.57%) 33. (0.00000) RY*(21) C 1 s( 2.32%)p 1.32( 3.05%)d40.76( 94.63%) 34. (0.00000) RY*(22) C 1 s( 20.71%)p 1.66( 34.33%)d 2.17( 44.96%) 35. (0.00680) RY*( 1) C 2 s( 2.00%)p44.41( 88.69%)d 4.66( 9.31%) -0.0000 -0.0024 0.1409 0.0091 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0243 0.9250 -0.1613 0.0692 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.1603 -0.0168 0.2586 -0.0140 36. (0.00406) RY*( 2) C 2 s( 0.00%)p 1.00( 95.12%)d 0.05( 4.88%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0390 0.9620 0.0218 -0.1537 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1346 -0.1753 0.0000 -0.0000 0.0000 -0.0000 37. (0.00307) RY*( 3) C 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0320 0.0011 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0017 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (0.00118) RY*( 4) C 2 s( 78.51%)p 0.14( 10.70%)d 0.14( 10.79%) 0.0000 0.0016 0.8301 -0.3098 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0375 -0.2482 -0.1942 0.0790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1372 -0.1735 0.1966 -0.1426 39. (0.00061) RY*( 5) C 2 s( 0.00%)p 1.00( 25.88%)d 2.86( 74.12%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.2088 0.4013 -0.2325 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8199 -0.2628 -0.0000 0.0000 -0.0000 0.0000 40. (0.00011) RY*( 6) C 2 s( 60.73%)p 0.06( 3.44%)d 0.59( 35.83%) 0.0000 0.0132 0.4481 0.6370 -0.0249 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0321 -0.0074 0.1822 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.1177 0.5495 -0.0118 0.2058 41. (0.00005) RY*( 7) C 2 s( 0.00%)p 1.00( 13.83%)d 6.23( 86.17%) 42. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 72.79%)d 0.37( 27.21%) 43. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 92.43%)d 0.08( 7.57%) 44. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*(11) C 2 s( 14.85%)p 5.73( 85.10%)d 0.00( 0.05%) 46. (0.00000) RY*(12) C 2 s( 0.67%)p99.99( 99.15%)d 0.27( 0.18%) 47. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 48. (0.00000) RY*(14) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 50. (0.00000) RY*(16) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00(100.00%) 52. (0.00000) RY*(18) C 2 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 53. (0.00000) RY*(19) C 2 s( 3.32%)p 0.92( 3.06%)d28.15( 93.61%) 54. (0.00001) RY*(20) C 2 s( 31.74%)p 0.14( 4.56%)d 2.01( 63.71%) 55. (0.00000) RY*(21) C 2 s( 4.72%)p 1.04( 4.93%)d19.15( 90.35%) 56. (0.00000) RY*(22) C 2 s( 3.33%)p 0.21( 0.68%)d28.80( 95.98%) 57. (0.01397) RY*( 1) C 3 s( 0.00%)p 1.00( 98.43%)d 0.02( 1.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1070 0.9845 0.0579 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0892 0.0091 0.0496 -0.0723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (0.00472) RY*( 2) C 3 s( 5.88%)p15.39( 90.54%)d 0.61( 3.57%) -0.0000 0.0010 0.2417 -0.0179 0.0092 -0.0000 -0.0000 -0.0000 -0.0000 -0.0406 -0.5591 0.2589 -0.0354 -0.0211 -0.6988 0.1846 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0036 -0.1152 0.0355 0.0543 0.0040 0.1350 59. (0.00102) RY*( 3) C 3 s( 41.81%)p 1.25( 52.28%)d 0.14( 5.91%) -0.0000 0.0088 0.6236 0.1708 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0388 -0.1892 0.2866 0.1944 0.0312 0.3139 -0.5149 -0.0321 0.0000 0.0000 0.0000 0.0000 -0.1329 0.1475 0.1063 -0.0546 -0.0213 0.0702 60. (0.00020) RY*( 4) C 3 s( 5.80%)p10.01( 58.04%)d 6.23( 36.16%) 0.0000 -0.0044 0.0744 0.2289 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0644 0.5075 -0.0954 0.1321 -0.0337 -0.4780 -0.0898 -0.2334 0.0000 0.0000 0.0000 0.0000 -0.5598 0.1769 0.0125 -0.0953 0.0302 0.0818 61. (0.00014) RY*( 5) C 3 s( 33.40%)p 0.59( 19.58%)d 1.41( 47.02%) -0.0000 -0.0028 0.1134 0.5643 -0.0523 0.0000 0.0000 0.0000 0.0000 0.0054 0.0987 -0.3322 0.1057 -0.0155 -0.1260 -0.1419 0.1681 0.0000 0.0000 0.0000 0.0000 0.3872 -0.2112 -0.2653 0.2651 -0.2515 0.2680 62. (0.00008) RY*( 6) C 3 s( 9.58%)p 6.16( 58.98%)d 3.28( 31.45%) 63. (0.00000) RY*( 7) C 3 s( 93.85%)p 0.03( 3.03%)d 0.03( 3.12%) 64. (0.00000) RY*( 8) C 3 s( 60.59%)p 0.58( 35.34%)d 0.07( 4.07%) 65. (0.00000) RY*( 9) C 3 s( 3.93%)p23.55( 92.59%)d 0.89( 3.48%) 66. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 67. (0.00000) RY*(11) C 3 s( 22.57%)p 3.31( 74.79%)d 0.12( 2.64%) 68. (0.00000) RY*(12) C 3 s( 3.89%)p24.52( 95.45%)d 0.17( 0.66%) 69. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 70. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 71. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 72. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 73. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 74. (0.00000) RY*(18) C 3 s( 1.82%)p 2.14( 3.89%)d51.81( 94.29%) 75. (0.00001) RY*(19) C 3 s( 4.53%)p 1.38( 6.23%)d19.72( 89.25%) 76. (0.00000) RY*(20) C 3 s( 1.70%)p 0.77( 1.31%)d56.91( 96.98%) 77. (0.00000) RY*(21) C 3 s( 3.01%)p 0.53( 1.59%)d31.71( 95.40%) 78. (0.00000) RY*(22) C 3 s( 7.65%)p 0.87( 6.68%)d11.20( 85.67%) 79. (0.00070) RY*( 1) H 4 s( 97.16%)p 0.03( 2.84%) -0.0022 0.9856 0.0125 0.0000 -0.1624 0.0456 80. (0.00025) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 81. (0.00023) RY*( 3) H 4 s( 92.83%)p 0.08( 7.17%) 0.0016 -0.0448 0.9625 0.0000 -0.1325 0.2326 82. (0.00005) RY*( 4) H 4 s( 7.38%)p12.55( 92.62%) 83. (0.00002) RY*( 5) H 4 s( 2.67%)p36.46( 97.33%) 84. (0.00201) RY*( 1) H 5 s( 99.71%)p 0.00( 0.29%) -0.0036 0.9985 0.0012 0.0000 -0.0538 0.0039 85. (0.00041) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 86. (0.00014) RY*( 3) H 5 s( 87.53%)p 0.14( 12.47%) 0.0019 -0.0186 0.9354 0.0000 -0.3340 -0.1147 87. (0.00004) RY*( 4) H 5 s( 11.60%)p 7.62( 88.40%) 88. (0.00003) RY*( 5) H 5 s( 1.21%)p81.95( 98.79%) 89. (0.00367) RY*( 1) H 6 s( 99.94%)p 0.00( 0.06%) 0.0046 0.9997 -0.0002 0.0000 0.0000 0.0249 90. (0.00019) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 91. (0.00014) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 92. (0.00007) RY*( 4) H 6 s( 87.28%)p 0.15( 12.72%) 93. (0.00003) RY*( 5) H 6 s( 12.81%)p 6.80( 87.19%) 94. (0.00201) RY*( 1) H 7 s( 99.71%)p 0.00( 0.29%) -0.0036 0.9985 0.0012 0.0000 0.0538 0.0039 95. (0.00041) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 96. (0.00014) RY*( 3) H 7 s( 87.53%)p 0.14( 12.47%) 0.0019 -0.0186 0.9354 0.0000 0.3340 -0.1147 97. (0.00004) RY*( 4) H 7 s( 11.60%)p 7.62( 88.40%) 98. (0.00003) RY*( 5) H 7 s( 1.21%)p81.95( 98.79%) 99. (0.00070) RY*( 1) H 8 s( 97.16%)p 0.03( 2.84%) -0.0022 0.9856 0.0125 0.0000 0.1624 0.0456 100. (0.00025) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 101. (0.00023) RY*( 3) H 8 s( 92.83%)p 0.08( 7.17%) 0.0016 -0.0448 0.9625 0.0000 0.1325 0.2326 102. (0.00005) RY*( 4) H 8 s( 7.38%)p12.55( 92.62%) 103. (0.00002) RY*( 5) H 8 s( 2.67%)p36.46( 97.33%) 104. (0.01219) BD*( 1) C 1 - C 2 ( 51.84%) 0.7200* C 1 s( 39.64%)p 1.52( 60.19%)d 0.00( 0.18%) 0.0002 0.6290 -0.0257 0.0021 0.0003 0.0000 0.0000 0.0000 0.0000 0.7089 -0.0694 -0.0011 0.0037 0.3057 -0.0321 0.0036 0.0019 0.0000 0.0000 0.0000 0.0000 0.0223 0.0016 -0.0350 0.0039 -0.0044 -0.0040 ( 48.16%) -0.6940* C 2 s( 38.73%)p 1.58( 61.20%)d 0.00( 0.07%) 0.0000 0.6221 -0.0182 -0.0016 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.7063 0.0294 0.0039 -0.0001 -0.3349 -0.0015 0.0068 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0087 0.0113 -0.0010 -0.0209 -0.0061 0.0013 105. (0.49301) BD*( 2) C 1 - C 2 ( 33.49%) 0.5787* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9972 -0.0730 -0.0013 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0075 -0.0062 -0.0122 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 66.51%) -0.8156* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9985 -0.0349 -0.0238 -0.0047 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0320 -0.0001 0.0103 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 106. (0.01187) BD*( 1) C 1 - H 7 ( 42.21%) 0.6497* C 1 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) -0.0002 0.5486 0.0141 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.1265 0.0207 -0.0066 0.0034 -0.8244 0.0452 0.0017 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0020 0.0051 -0.0000 0.0016 0.0251 0.0067 ( 57.79%) -0.7602* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0035 0.0002 -0.0000 0.0008 0.0202 107. (0.00523) BD*( 1) C 1 - H 8 ( 42.10%) 0.6489* C 1 s( 30.23%)p 2.31( 69.69%)d 0.00( 0.08%) -0.0004 0.5497 0.0089 -0.0008 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.6869 0.0457 0.0013 0.0015 0.4718 -0.0184 -0.0063 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0235 -0.0048 -0.0092 -0.0054 0.0090 -0.0056 ( 57.90%) -0.7609* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 -0.0002 -0.0000 0.0138 -0.0139 108. (0.01219) BD*( 1) C 2 - C 3 ( 48.16%) 0.6940* C 2 s( 38.73%)p 1.58( 61.20%)d 0.00( 0.07%) -0.0000 -0.6221 0.0182 0.0016 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7063 0.0294 0.0039 -0.0001 0.3349 0.0015 -0.0068 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0087 0.0113 0.0010 0.0209 0.0061 -0.0013 ( 51.84%) -0.7200* C 3 s( 39.64%)p 1.52( 60.19%)d 0.00( 0.18%) -0.0002 -0.6290 0.0257 -0.0021 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.7089 -0.0694 -0.0011 0.0037 -0.3057 0.0321 -0.0036 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0223 0.0016 0.0350 -0.0039 0.0044 0.0040 109. (0.02388) BD*( 1) C 2 - H 6 ( 42.63%) 0.6529* C 2 s( 22.68%)p 3.41( 77.24%)d 0.00( 0.08%) 0.0004 -0.4743 -0.0426 -0.0039 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.8787 -0.0131 0.0148 0.0043 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0063 0.0024 -0.0057 -0.0260 ( 57.37%) -0.7574* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0042 -0.0001 -0.0000 -0.0000 0.0174 110. (0.00523) BD*( 1) C 3 - H 4 ( 42.10%) 0.6489* C 3 s( 30.23%)p 2.31( 69.69%)d 0.00( 0.08%) 0.0004 -0.5497 -0.0089 0.0008 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.6869 0.0457 0.0013 0.0015 -0.4718 0.0184 0.0063 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0235 -0.0048 0.0092 0.0054 -0.0090 0.0056 ( 57.90%) -0.7609* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 0.0002 -0.0000 0.0138 0.0139 111. (0.01187) BD*( 1) C 3 - H 5 ( 42.21%) 0.6497* C 3 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.07%) -0.0002 0.5486 0.0141 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1265 -0.0207 0.0066 -0.0034 -0.8244 0.0452 0.0017 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0020 -0.0051 -0.0000 0.0016 0.0251 0.0067 ( 57.79%) -0.7602* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0035 0.0002 -0.0000 -0.0008 0.0202 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 66.1 90.0 -- -- -- 116.2 270.0 2.3 2. BD ( 2) C 1 - C 2 66.1 90.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 113.9 90.0 116.2 90.0 2.3 -- -- -- 12. LP ( 1) C 3 -- -- 90.0 0.0 -- -- -- -- 105. BD*( 2) C 1 - C 2 66.1 90.0 90.0 0.0 90.0 90.0 0.0 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 / 58. RY*( 2) C 3 1.06 1.44 0.035 1. BD ( 1) C 1 - C 2 / 59. RY*( 3) C 3 1.28 1.89 0.044 1. BD ( 1) C 1 - C 2 / 89. RY*( 1) H 6 0.51 1.06 0.021 1. BD ( 1) C 1 - C 2 /106. BD*( 1) C 1 - H 7 0.82 1.13 0.027 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - H 8 0.89 1.13 0.028 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 2 - C 3 3.89 1.27 0.063 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 2 - H 6 0.79 1.11 0.027 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 3 - H 4 1.63 1.13 0.038 2. BD ( 2) C 1 - C 2 / 12. LP ( 1) C 3 9.91 0.11 0.058 2. BD ( 2) C 1 - C 2 / 57. RY*( 1) C 3 3.76 0.43 0.036 2. BD ( 2) C 1 - C 2 /105. BD*( 2) C 1 - C 2 2.78 0.26 0.028 3. BD ( 1) C 1 - H 7 / 35. RY*( 1) C 2 0.82 1.54 0.032 3. BD ( 1) C 1 - H 7 / 36. RY*( 2) C 2 1.80 1.69 0.049 3. BD ( 1) C 1 - H 7 / 38. RY*( 4) C 2 0.54 1.47 0.025 3. BD ( 1) C 1 - H 7 /104. BD*( 1) C 1 - C 2 0.76 1.08 0.026 3. BD ( 1) C 1 - H 7 /109. BD*( 1) C 2 - H 6 4.34 0.91 0.056 4. BD ( 1) C 1 - H 8 / 35. RY*( 1) C 2 1.77 1.55 0.047 4. BD ( 1) C 1 - H 8 / 36. RY*( 2) C 2 0.75 1.69 0.032 4. BD ( 1) C 1 - H 8 /104. BD*( 1) C 1 - C 2 0.84 1.08 0.027 4. BD ( 1) C 1 - H 8 /108. BD*( 1) C 2 - C 3 6.33 1.08 0.074 4. BD ( 1) C 1 - H 8 /109. BD*( 1) C 2 - H 6 0.65 0.91 0.022 5. BD ( 1) C 2 - C 3 / 14. RY*( 2) C 1 1.06 1.44 0.035 5. BD ( 1) C 2 - C 3 / 15. RY*( 3) C 1 1.28 1.89 0.044 5. BD ( 1) C 2 - C 3 / 89. RY*( 1) H 6 0.51 1.06 0.021 5. BD ( 1) C 2 - C 3 /104. BD*( 1) C 1 - C 2 3.89 1.27 0.063 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - H 8 1.63 1.13 0.038 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 2 - H 6 0.79 1.11 0.027 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 3 - H 4 0.89 1.13 0.028 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 3 - H 5 0.82 1.13 0.027 6. BD ( 1) C 2 - H 6 / 14. RY*( 2) C 1 1.58 1.24 0.040 6. BD ( 1) C 2 - H 6 / 58. RY*( 2) C 3 1.58 1.24 0.040 6. BD ( 1) C 2 - H 6 /106. BD*( 1) C 1 - H 7 5.46 0.92 0.064 6. BD ( 1) C 2 - H 6 /107. BD*( 1) C 1 - H 8 0.68 0.93 0.023 6. BD ( 1) C 2 - H 6 /110. BD*( 1) C 3 - H 4 0.68 0.93 0.023 6. BD ( 1) C 2 - H 6 /111. BD*( 1) C 3 - H 5 5.46 0.92 0.064 7. BD ( 1) C 3 - H 4 / 35. RY*( 1) C 2 1.77 1.55 0.047 7. BD ( 1) C 3 - H 4 / 36. RY*( 2) C 2 0.75 1.69 0.032 7. BD ( 1) C 3 - H 4 /104. BD*( 1) C 1 - C 2 6.33 1.08 0.074 7. BD ( 1) C 3 - H 4 /108. BD*( 1) C 2 - C 3 0.84 1.08 0.027 7. BD ( 1) C 3 - H 4 /109. BD*( 1) C 2 - H 6 0.65 0.91 0.022 8. BD ( 1) C 3 - H 5 / 35. RY*( 1) C 2 0.82 1.54 0.032 8. BD ( 1) C 3 - H 5 / 36. RY*( 2) C 2 1.80 1.69 0.049 8. BD ( 1) C 3 - H 5 / 38. RY*( 4) C 2 0.54 1.47 0.025 8. BD ( 1) C 3 - H 5 /108. BD*( 1) C 2 - C 3 0.76 1.08 0.026 8. BD ( 1) C 3 - H 5 /109. BD*( 1) C 2 - H 6 4.34 0.91 0.056 9. CR ( 1) C 1 / 36. RY*( 2) C 2 1.87 11.19 0.129 9. CR ( 1) C 1 /108. BD*( 1) C 2 - C 3 1.61 10.58 0.117 10. CR ( 1) C 2 / 15. RY*( 3) C 1 0.91 11.23 0.090 10. CR ( 1) C 2 / 16. RY*( 4) C 1 0.58 11.12 0.072 10. CR ( 1) C 2 / 59. RY*( 3) C 3 0.91 11.23 0.090 10. CR ( 1) C 2 / 60. RY*( 4) C 3 0.58 11.12 0.072 10. CR ( 1) C 2 / 92. RY*( 4) H 6 0.55 12.35 0.073 10. CR ( 1) C 2 /106. BD*( 1) C 1 - H 7 0.52 10.46 0.066 10. CR ( 1) C 2 /111. BD*( 1) C 3 - H 5 0.52 10.46 0.066 11. CR ( 1) C 3 / 36. RY*( 2) C 2 1.87 11.19 0.129 11. CR ( 1) C 3 /104. BD*( 1) C 1 - C 2 1.61 10.58 0.117 12. LP ( 1) C 3 / 37. RY*( 3) C 2 1.14 2.84 0.059 12. LP ( 1) C 3 / 44. RY*( 10) C 2 1.45 0.67 0.032 12. LP ( 1) C 3 / 47. RY*( 13) C 2 0.57 0.43 0.016 12. LP ( 1) C 3 / 57. RY*( 1) C 3 1.46 0.31 0.022 12. LP ( 1) C 3 /105. BD*( 2) C 1 - C 2 111.03 0.15 0.116 105. BD*( 2) C 1 - C 2 / 13. RY*( 1) C 1 7.64 0.16 0.062 105. BD*( 2) C 1 - C 2 / 23. RY*( 11) C 1 0.64 0.80 0.041 105. BD*( 2) C 1 - C 2 / 37. RY*( 3) C 2 1.14 2.68 0.099 105. BD*( 2) C 1 - C 2 / 44. RY*( 10) C 2 2.32 0.52 0.063 105. BD*( 2) C 1 - C 2 / 47. RY*( 13) C 2 0.60 0.28 0.023 105. BD*( 2) C 1 - C 2 / 57. RY*( 1) C 3 6.46 0.16 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 1.98871 -0.48581 108(g),110(v),59(v),58(v) 107(g),106(g),109(g),89(v) 2. BD ( 2) C 1 - C 2 1.98533 -0.03393 12(v),57(v),105(g) 3. BD ( 1) C 1 - H 7 1.98480 -0.29324 109(v),36(v),35(v),104(g) 38(v) 4. BD ( 1) C 1 - H 8 1.98567 -0.29439 108(v),35(v),104(g),36(v) 109(v) 5. BD ( 1) C 2 - C 3 1.98871 -0.48581 104(g),107(v),15(v),14(v) 110(g),111(g),109(g),89(v) 6. BD ( 1) C 2 - H 6 1.96577 -0.28142 106(v),111(v),14(v),58(v) 107(v),110(v) 7. BD ( 1) C 3 - H 4 1.98567 -0.29439 104(v),35(v),108(g),36(v) 109(v) 8. BD ( 1) C 3 - H 5 1.98480 -0.29324 109(v),36(v),35(v),108(g) 38(v) 9. CR ( 1) C 1 1.99929 -9.79350 36(v),108(v) 10. CR ( 1) C 2 1.99924 -9.81869 15(v),59(v),16(v),60(v) 92(v),106(v),111(v) 11. CR ( 1) C 3 1.99929 -9.79350 36(v),104(v) 12. LP ( 1) C 3 1.48738 0.07890 105(v),44(v),57(g),37(v) 47(v) 13. RY*( 1) C 1 0.01573 0.39185 14. RY*( 2) C 1 0.00472 0.95514 15. RY*( 3) C 1 0.00102 1.40737 16. RY*( 4) C 1 0.00020 1.30300 17. RY*( 5) C 1 0.00014 1.25839 18. RY*( 6) C 1 0.00008 2.10547 19. RY*( 7) C 1 0.00000 22.04105 20. RY*( 8) C 1 0.00001 2.02991 21. RY*( 9) C 1 0.00000 3.04272 22. RY*( 10) C 1 0.00000 1.84936 23. RY*( 11) C 1 0.00000 1.02780 24. RY*( 12) C 1 0.00000 1.40729 25. RY*( 13) C 1 0.00000 1.76587 26. RY*( 14) C 1 0.00000 2.93508 27. RY*( 15) C 1 0.00000 1.62349 28. RY*( 16) C 1 0.00000 2.82857 29. RY*( 17) C 1 0.00000 2.67256 30. RY*( 18) C 1 0.00000 3.71986 31. RY*( 19) C 1 0.00000 2.02140 32. RY*( 20) C 1 0.00000 3.24798 33. RY*( 21) C 1 0.00000 2.00239 34. RY*( 22) C 1 0.00000 2.05052 35. RY*( 1) C 2 0.00680 1.25142 36. RY*( 2) C 2 0.00406 1.39921 37. RY*( 3) C 2 0.00307 2.91502 38. RY*( 4) C 2 0.00118 1.17933 39. RY*( 5) C 2 0.00061 2.04633 40. RY*( 6) C 2 0.00011 1.34390 41. RY*( 7) C 2 0.00005 3.27998 42. RY*( 8) C 2 0.00000 1.08931 43. RY*( 9) C 2 0.00000 2.83939 44. RY*( 10) C 2 0.00000 0.75086 45. RY*( 11) C 2 0.00000 0.62881 46. RY*( 12) C 2 0.00000 3.37552 47. RY*( 13) C 2 0.00000 0.50559 48. RY*( 14) C 2 0.00000 1.99223 49. RY*( 15) C 2 0.00000 2.75012 50. RY*( 16) C 2 0.00000 1.83971 51. RY*( 17) C 2 0.00000 2.84197 52. RY*( 18) C 2 0.00000 22.63697 53. RY*( 19) C 2 0.00000 3.30152 54. RY*( 20) C 2 0.00001 2.02346 55. RY*( 21) C 2 0.00000 2.92176 56. RY*( 22) C 2 0.00000 2.23860 57. RY*( 1) C 3 0.01397 0.39376 58. RY*( 2) C 3 0.00472 0.95514 59. RY*( 3) C 3 0.00102 1.40737 60. RY*( 4) C 3 0.00020 1.30300 61. RY*( 5) C 3 0.00014 1.25839 62. RY*( 6) C 3 0.00008 2.10547 63. RY*( 7) C 3 0.00000 21.59949 64. RY*( 8) C 3 0.00000 1.10536 65. RY*( 9) C 3 0.00000 3.05298 66. RY*( 10) C 3 0.00000 1.02792 67. RY*( 11) C 3 0.00000 1.10332 68. RY*( 12) C 3 0.00000 2.23413 69. RY*( 13) C 3 0.00000 1.76742 70. RY*( 14) C 3 0.00000 2.93480 71. RY*( 15) C 3 0.00000 1.62245 72. RY*( 16) C 3 0.00000 2.82815 73. RY*( 17) C 3 0.00000 2.67263 74. RY*( 18) C 3 0.00000 3.88137 75. RY*( 19) C 3 0.00001 2.17935 76. RY*( 20) C 3 0.00000 3.23125 77. RY*( 21) C 3 0.00000 2.03222 78. RY*( 22) C 3 0.00000 2.99301 79. RY*( 1) H 4 0.00070 0.80922 80. RY*( 2) H 4 0.00025 2.02268 81. RY*( 3) H 4 0.00023 2.39351 82. RY*( 4) H 4 0.00005 2.59048 83. RY*( 5) H 4 0.00002 2.89028 84. RY*( 1) H 5 0.00201 0.84397 85. RY*( 2) H 5 0.00041 2.03441 86. RY*( 3) H 5 0.00014 2.31329 87. RY*( 4) H 5 0.00004 2.52972 88. RY*( 5) H 5 0.00003 2.93551 89. RY*( 1) H 6 0.00367 0.57565 90. RY*( 2) H 6 0.00019 2.04528 91. RY*( 3) H 6 0.00014 2.63743 92. RY*( 4) H 6 0.00007 2.53319 93. RY*( 5) H 6 0.00003 2.97374 94. RY*( 1) H 7 0.00201 0.84397 95. RY*( 2) H 7 0.00041 2.03441 96. RY*( 3) H 7 0.00014 2.31329 97. RY*( 4) H 7 0.00004 2.52972 98. RY*( 5) H 7 0.00003 2.93551 99. RY*( 1) H 8 0.00070 0.80922 100. RY*( 2) H 8 0.00025 2.02268 101. RY*( 3) H 8 0.00023 2.39351 102. RY*( 4) H 8 0.00005 2.59048 103. RY*( 5) H 8 0.00002 2.89028 104. BD*( 1) C 1 - C 2 0.01219 0.78900 105. BD*( 2) C 1 - C 2 0.49301 0.23052 12(v),13(g),57(v),44(g) 37(g),23(g),47(g) 106. BD*( 1) C 1 - H 7 0.01187 0.64272 107. BD*( 1) C 1 - H 8 0.00523 0.64607 108. BD*( 1) C 2 - C 3 0.01219 0.78900 109. BD*( 1) C 2 - H 6 0.02388 0.62059 110. BD*( 1) C 3 - H 4 0.00523 0.64607 111. BD*( 1) C 3 - H 5 0.01187 0.64272 ------------------------------- Total Lewis 23.35466 ( 97.3111%) Valence non-Lewis 0.57550 ( 2.3979%) Rydberg non-Lewis 0.06984 ( 0.2910%) ------------------------------- Total unit 1 24.00000 (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\26-Aug- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H5(-1) allyl anion C2v\\-1,1\C\C,1,1.391246415\C,2,1.391246415,1,132.1832227 \H,3,1.084201716,2,120.8996889,1,180.,0\H,3,1.087368298,2,121.9462005, 1,0.,0\H,2,1.096571,1,113.9083886,3,180.,0\H,1,1.087368298,2,121.94620 05,3,0.,0\H,1,1.084201716,2,120.8996889,3,180.,0\\Version=ES64L-G16Rev C.01\State=1-A1\HF=-117.316941\RMSD=6.346e-09\Dipole=-0.248443,0.,0.11 01383\Quadrupole=3.2967348,-1.0977684,-2.1989664,0.,-3.0322408,0.\PG=C 02V [C2(C1H1),SGV(C2H4)]\\@ The archive entry for this job was punched. THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 1 minutes 18.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 26 09:07:58 2026.