Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112113/Gau-670.inp" -scrdir="/scratch/webmo-13362/112113/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 671. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------- C3H5 allyl radical C2v ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 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 1.38606 B2 1.38606 B3 1.08494 B4 1.08694 B5 1.09059 B6 1.08694 B7 1.08494 A1 125.10425 A2 121.65053 A3 121.11309 A4 117.44787 A5 121.11309 A6 121.65053 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 1.386061 3 6 0 1.133946 0.000000 2.183138 4 1 0 1.068587 0.000000 3.266110 5 1 0 2.128582 0.000000 1.744811 6 1 0 -0.967827 0.000000 1.888762 7 1 0 0.930579 0.000000 -0.561651 8 1 0 -0.923574 0.000000 -0.569310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386061 0.000000 3 C 2.460066 1.386061 0.000000 4 H 3.436474 2.162513 1.084943 0.000000 5 H 2.752313 2.158602 1.086936 1.854169 0.000000 6 H 2.122289 1.090595 2.122289 2.458469 3.099753 7 H 1.086936 2.158602 2.752313 3.830249 2.599034 8 H 1.084943 2.162513 3.436474 4.321938 3.830249 6 7 8 6 H 0.000000 7 H 3.099753 0.000000 8 H 2.458469 1.854169 0.000000 Stoichiometry C3H5(2) 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 1.230033 -0.195991 2 6 0 0.000000 0.000000 0.442902 3 6 0 0.000000 -1.230033 -0.195991 4 1 0 0.000000 -2.160969 0.361198 5 1 0 0.000000 -1.299517 -1.280704 6 1 0 0.000000 0.000000 1.533497 7 1 0 0.000000 1.299517 -1.280704 8 1 0 0.000000 2.160969 0.361198 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8569801 10.2869594 8.6625330 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.8093451394 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= 55 RedAO= T EigKep= 6.84D-03 NBF= 25 5 7 18 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 7 18 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 2-A2. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2093160. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -117.260354138 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7818 S= 0.5158 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7818, after 0.7502 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 2-A2. Alpha occ. eigenvalues -- -10.19056 -10.18964 -10.18945 -0.78879 -0.67775 Alpha occ. eigenvalues -- -0.55424 -0.47448 -0.43212 -0.38256 -0.35778 Alpha occ. eigenvalues -- -0.31640 -0.19285 Alpha virt. eigenvalues -- 0.05001 0.11021 0.13403 0.15081 0.19562 Alpha virt. eigenvalues -- 0.20062 0.30948 0.37435 0.49854 0.51909 Alpha virt. eigenvalues -- 0.52518 0.58974 0.62179 0.64614 0.65891 Alpha virt. eigenvalues -- 0.66363 0.84643 0.86204 0.88246 0.92128 Alpha virt. eigenvalues -- 0.94130 0.99571 1.12001 1.13802 1.32558 Alpha virt. eigenvalues -- 1.36435 1.46434 1.66312 1.70967 1.85541 Alpha virt. eigenvalues -- 1.91654 1.94938 2.10343 2.19330 2.22091 Alpha virt. eigenvalues -- 2.31700 2.44807 2.53587 2.78172 2.90956 Alpha virt. eigenvalues -- 4.07177 4.13286 4.37899 Beta occ. eigenvalues -- -10.19379 -10.18069 -10.18068 -0.77808 -0.65257 Beta occ. eigenvalues -- -0.54752 -0.46968 -0.42617 -0.37679 -0.35519 Beta occ. eigenvalues -- -0.28434 Beta virt. eigenvalues -- -0.06751 0.07764 0.11378 0.13862 0.15994 Beta virt. eigenvalues -- 0.19970 0.20349 0.31222 0.37818 0.50200 Beta virt. eigenvalues -- 0.52194 0.55672 0.62458 0.63519 0.65664 Beta virt. eigenvalues -- 0.66659 0.67325 0.85214 0.86823 0.88059 Beta virt. eigenvalues -- 0.92975 0.94824 1.01318 1.12567 1.14469 Beta virt. eigenvalues -- 1.32751 1.38578 1.47774 1.70748 1.74903 Beta virt. eigenvalues -- 1.87755 1.92110 1.95713 2.14191 2.21233 Beta virt. eigenvalues -- 2.22561 2.33540 2.46420 2.54670 2.78503 Beta virt. eigenvalues -- 2.91195 4.08359 4.15594 4.38408 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -10.19056 -10.18964 -10.18945 -0.78879 -0.67775 1 1 C 1S 0.28750 0.70186 0.64025 -0.11704 -0.14695 2 2S 0.01413 0.03564 0.03249 0.22646 0.29191 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00031 -0.00007 -0.00014 -0.07791 0.01042 5 2PZ -0.00014 0.00000 0.00012 0.03226 0.01922 6 3S 0.00085 -0.00930 -0.01008 0.18891 0.26517 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00169 0.00088 0.00118 -0.01897 0.01666 9 3PZ 0.00017 -0.00041 -0.00041 -0.00166 0.00342 10 4XX -0.00296 -0.00687 -0.00631 -0.00882 -0.00914 11 4YY -0.00315 -0.00698 -0.00611 0.00620 -0.00228 12 4ZZ -0.00313 -0.00700 -0.00624 -0.00052 0.00304 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00013 -0.00002 -0.00014 -0.00387 0.00206 16 2 C 1S 0.90550 0.00000 -0.40720 -0.15814 0.00000 17 2S 0.04438 0.00000 -0.02056 0.30990 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00043 0.00000 0.00000 0.21506 20 2PZ -0.00003 0.00000 0.00031 -0.05557 0.00000 21 3S -0.01158 0.00000 0.01131 0.18063 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00275 0.00000 0.00000 0.03935 24 3PZ 0.00133 0.00000 -0.00176 0.02053 0.00000 25 4XX -0.00878 0.00000 0.00373 -0.01765 0.00000 26 4YY -0.00821 0.00000 0.00314 0.00494 0.00000 27 4ZZ -0.00844 0.00000 0.00344 0.00097 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00008 0.00000 0.00000 -0.01297 31 3 C 1S 0.28750 -0.70186 0.64025 -0.11704 0.14695 32 2S 0.01413 -0.03564 0.03249 0.22646 -0.29191 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00031 -0.00007 0.00014 0.07791 0.01042 35 2PZ -0.00014 0.00000 0.00012 0.03226 -0.01922 36 3S 0.00085 0.00930 -0.01008 0.18891 -0.26517 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00169 0.00088 -0.00118 0.01897 0.01666 39 3PZ 0.00017 0.00041 -0.00041 -0.00166 -0.00342 40 4XX -0.00296 0.00687 -0.00631 -0.00882 0.00914 41 4YY -0.00315 0.00698 -0.00611 0.00620 0.00228 42 4ZZ -0.00313 0.00700 -0.00624 -0.00052 -0.00304 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00013 -0.00002 0.00014 0.00387 0.00206 46 4 H 1S -0.00013 0.00021 -0.00017 0.05525 -0.11063 47 2S 0.00081 -0.00137 0.00148 0.01153 -0.02976 48 5 H 1S -0.00021 0.00017 -0.00015 0.05833 -0.09665 49 2S 0.00028 -0.00150 0.00153 0.00664 -0.02625 50 6 H 1S -0.00038 0.00000 0.00004 0.07810 0.00000 51 2S 0.00156 0.00000 -0.00072 0.00596 0.00000 52 7 H 1S -0.00021 -0.00017 -0.00015 0.05833 0.09665 53 2S 0.00028 0.00150 0.00153 0.00664 0.02625 54 8 H 1S -0.00013 -0.00021 -0.00017 0.05525 0.11063 55 2S 0.00081 0.00137 0.00148 0.01153 0.02976 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (B2)--O (A1)--O Eigenvalues -- -0.55424 -0.47448 -0.43212 -0.38256 -0.35778 1 1 C 1S 0.07394 -0.01567 0.00404 0.01896 0.01991 2 2S -0.14995 0.03200 -0.00559 -0.04271 -0.04411 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.13379 0.25956 -0.13142 0.31869 0.04731 5 2PZ 0.13970 0.13386 0.30423 0.12154 -0.25334 6 3S -0.16190 0.03503 -0.02539 -0.07599 -0.07644 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.04495 0.10716 -0.04739 0.12511 0.02395 9 3PZ 0.04478 0.06455 0.12673 0.03223 -0.09220 10 4XX 0.00380 -0.00042 0.00023 0.00035 0.00036 11 4YY 0.00536 -0.00051 0.00602 0.01371 -0.01518 12 4ZZ -0.00544 0.00236 -0.01304 -0.00561 0.02065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.01131 0.00873 -0.00336 0.01662 -0.00752 16 2 C 1S -0.11901 0.02890 0.00000 0.00000 0.00302 17 2S 0.24388 -0.06482 0.00000 0.00000 -0.01364 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.30355 -0.25409 0.00000 20 2PZ 0.15493 0.27184 0.00000 0.00000 0.32510 21 3S 0.22516 -0.03087 0.00000 0.00000 0.02372 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08946 -0.04137 0.00000 24 3PZ 0.06248 0.06107 0.00000 0.00000 0.09597 25 4XX -0.01135 0.00154 0.00000 0.00000 -0.00119 26 4YY -0.01055 0.00675 0.00000 0.00000 -0.01982 27 4ZZ 0.00761 0.00359 0.00000 0.00000 0.02983 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00015 0.01752 0.00000 31 3 C 1S 0.07394 -0.01567 -0.00404 -0.01896 0.01991 32 2S -0.14995 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0.45923 0.41371 0.00000 -0.04554 49 2S 0.00000 0.04680 -0.02566 0.00000 0.11825 50 6 H 1S 0.00000 -0.24536 0.00000 0.00000 -0.38497 51 2S 0.00000 0.02521 0.00000 0.00000 0.27417 52 7 H 1S 0.00000 0.45923 -0.41371 0.00000 -0.04554 53 2S 0.00000 0.04680 0.02566 0.00000 0.11825 54 8 H 1S 0.00000 0.13791 0.33765 0.00000 0.30375 55 2S 0.00000 0.01150 0.13530 0.00000 -0.04331 51 52 53 54 55 (B2)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.78172 2.90956 4.07177 4.13286 4.37899 1 1 C 1S 0.04053 0.03279 -0.26198 -0.33742 0.19838 2 2S -0.16863 -0.19162 1.78801 2.10797 -1.21870 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.41563 0.30768 -0.06708 0.09493 -0.23814 5 2PZ -0.17411 -0.22060 0.02565 -0.03011 0.13685 6 3S -1.42713 -0.88939 0.56801 1.40694 -1.41217 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.58055 0.52590 0.20153 -0.06884 0.19393 9 3PZ -0.77227 0.06575 0.03667 -0.04182 -0.03820 10 4XX 0.24889 0.20224 -1.01315 -1.30012 0.72043 11 4YY -0.69574 0.12764 -1.01008 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0.09918 -0.06119 53 2S -0.15302 0.05440 -0.18017 -0.35724 0.24152 54 8 H 1S 0.17171 -0.26748 0.10949 0.12400 -0.05056 55 2S 0.00311 0.00859 -0.29262 -0.28670 0.20518 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -10.19379 -10.18069 -10.18068 -0.77808 -0.65257 1 1 C 1S 0.02195 0.70210 0.70174 -0.10970 -0.14323 2 2S 0.00063 0.03401 0.03379 0.20944 0.28350 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00032 -0.00009 -0.00005 -0.08307 0.01018 5 2PZ -0.00016 0.00001 0.00007 0.03542 0.02138 6 3S 0.00469 -0.00911 -0.00890 0.15575 0.22711 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00206 0.00077 0.00039 -0.01729 0.02192 9 3PZ 0.00031 -0.00032 -0.00029 -0.00285 -0.00148 10 4XX -0.00034 -0.00678 -0.00687 -0.01585 -0.01888 11 4YY -0.00053 -0.00623 -0.00608 0.00987 0.00294 12 4ZZ -0.00049 -0.00627 -0.00622 0.00277 0.00823 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 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0.10872 0.33918 4 2PY 0.74789 0.38055 0.36733 0.01322 5 2PZ 0.73383 0.37329 0.36055 0.01274 6 3S 0.60298 0.32435 0.27863 0.04572 7 3PX 0.45061 0.35197 0.09864 0.25333 8 3PY 0.26309 0.13571 0.12738 0.00833 9 3PZ 0.27458 0.14465 0.12993 0.01471 10 4XX -0.02541 -0.00888 -0.01653 0.00765 11 4YY 0.00935 0.00216 0.00719 -0.00503 12 4ZZ 0.01393 0.00440 0.00953 -0.00513 13 4XY 0.00309 0.00125 0.00184 -0.00059 14 4XZ 0.00067 0.00028 0.00039 -0.00011 15 4YZ 0.00940 0.00468 0.00472 -0.00004 16 2 C 1S 1.99181 0.99591 0.99590 0.00001 17 2S 0.71444 0.35195 0.36249 -0.01054 18 2PX 0.55278 0.22495 0.32783 -0.10287 19 2PY 0.76596 0.37444 0.39152 -0.01708 20 2PZ 0.74544 0.36848 0.37697 -0.00849 21 3S 0.48210 0.22924 0.25286 -0.02363 22 3PX 0.41551 0.16317 0.25234 -0.08917 23 3PY 0.15237 0.06574 0.08663 -0.02089 24 3PZ 0.20283 0.09585 0.10698 -0.01114 25 4XX -0.02465 -0.01327 -0.01138 -0.00188 26 4YY 0.00155 0.00128 0.00026 0.00102 27 4ZZ 0.01215 0.00671 0.00543 0.00128 28 4XY 0.00822 0.00822 0.00000 0.00822 29 4XZ 0.00150 0.00086 0.00064 0.00022 30 4YZ 0.00996 0.00503 0.00492 0.00011 31 3 C 1S 1.99167 0.99578 0.99589 -0.00011 32 2S 0.70359 0.35973 0.34386 0.01586 33 2PX 0.55662 0.44790 0.10872 0.33918 34 2PY 0.74789 0.38055 0.36733 0.01322 35 2PZ 0.73383 0.37329 0.36055 0.01274 36 3S 0.60298 0.32435 0.27863 0.04572 37 3PX 0.45061 0.35197 0.09864 0.25333 38 3PY 0.26309 0.13571 0.12738 0.00833 39 3PZ 0.27458 0.14465 0.12993 0.01471 40 4XX -0.02541 -0.00888 -0.01653 0.00765 41 4YY 0.00935 0.00216 0.00719 -0.00503 42 4ZZ 0.01393 0.00440 0.00953 -0.00513 43 4XY 0.00309 0.00125 0.00184 -0.00059 44 4XZ 0.00067 0.00028 0.00039 -0.00011 45 4YZ 0.00940 0.00468 0.00472 -0.00004 46 4 H 1S 0.52858 0.25790 0.27068 -0.01278 47 2S 0.32623 0.15215 0.17408 -0.02193 48 5 H 1S 0.52771 0.25774 0.26997 -0.01223 49 2S 0.32995 0.15464 0.17531 -0.02067 50 6 H 1S 0.53344 0.26867 0.26477 0.00390 51 2S 0.33789 0.17228 0.16561 0.00668 52 7 H 1S 0.52771 0.25774 0.26997 -0.01223 53 2S 0.32995 0.15464 0.17531 -0.02067 54 8 H 1S 0.52858 0.25790 0.27068 -0.01278 55 2S 0.32623 0.15215 0.17408 -0.02193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.145952 0.562576 -0.049732 0.004684 -0.009191 -0.051981 2 C 0.562576 4.652139 0.562576 -0.024047 -0.034372 0.371490 3 C -0.049732 0.562576 5.145952 0.365028 0.368557 -0.051981 4 H 0.004684 -0.024047 0.365028 0.556394 -0.040633 -0.006453 5 H -0.009191 -0.034372 0.368557 -0.040633 0.562092 0.005475 6 H -0.051981 0.371490 -0.051981 -0.006453 0.005475 0.605756 7 H 0.368557 -0.034372 -0.009191 0.000022 0.005711 0.005475 8 H 0.365028 -0.024047 0.004684 -0.000184 0.000022 -0.006453 7 8 1 C 0.368557 0.365028 2 C -0.034372 -0.024047 3 C -0.009191 0.004684 4 H 0.000022 -0.000184 5 H 0.005711 0.000022 6 H 0.005475 -0.006453 7 H 0.562092 -0.040633 8 H -0.040633 0.556394 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.748160 -0.009707 -0.032719 -0.000056 0.000408 -0.001152 2 C -0.009707 -0.255093 -0.009707 -0.001325 -0.000448 0.003223 3 C -0.032719 -0.009707 0.748160 -0.002128 -0.003070 -0.001152 4 H -0.000056 -0.001325 -0.002128 -0.033286 0.001763 0.000329 5 H 0.000408 -0.000448 -0.003070 0.001763 -0.031359 -0.000090 6 H -0.001152 0.003223 -0.001152 0.000329 -0.000090 0.009183 7 H -0.003070 -0.000448 0.000408 -0.000011 -0.000096 -0.000090 8 H -0.002128 -0.001325 -0.000056 0.000006 -0.000011 0.000329 7 8 1 C -0.003070 -0.002128 2 C -0.000448 -0.001325 3 C 0.000408 -0.000056 4 H -0.000011 0.000006 5 H -0.000096 -0.000011 6 H -0.000090 0.000329 7 H -0.031359 0.001763 8 H 0.001763 -0.033286 Mulliken charges and spin densities: 1 2 1 C -0.335893 0.699736 2 C -0.031943 -0.274831 3 C -0.335893 0.699736 4 H 0.145189 -0.034708 5 H 0.142340 -0.032903 6 H 0.128671 0.010581 7 H 0.142340 -0.032903 8 H 0.145189 -0.034708 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.048364 0.632125 2 C 0.096729 -0.264249 3 C -0.048364 0.632125 Electronic spatial extent (au): = 179.1598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0768 Tot= 0.0768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5087 YY= -17.5862 ZZ= -17.4202 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6703 YY= 1.2522 ZZ= 1.4182 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3838 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1246 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0818 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3345 YYYY= -159.1237 ZZZZ= -48.4011 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.1383 XXZZ= -13.1650 YYZZ= -35.3023 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.480934513939D+01 E-N=-4.004926885029D+02 KE= 1.160717633379D+02 Symmetry A1 KE= 7.334601190720D+01 Symmetry A2 KE= 1.212567849335D+00 Symmetry B1 KE= 2.021960101316D+00 Symmetry B2 KE= 3.949122348001D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.190563 15.876222 2 (B2)--O -10.189645 15.873164 3 (A1)--O -10.189448 15.880003 4 (A1)--O -0.788786 1.521452 5 (B2)--O -0.677748 1.480031 6 (A1)--O -0.554240 1.255444 7 (A1)--O -0.474475 1.013840 8 (B2)--O -0.432116 1.181899 9 (B2)--O -0.382563 1.229096 10 (A1)--O -0.357780 1.140714 11 (B1)--O -0.316403 1.019539 12 (A2)--O -0.192854 1.212568 13 (B1)--V 0.050012 1.377982 14 (A1)--V 0.110214 0.908790 15 (A1)--V 0.134033 0.942972 16 (B2)--V 0.150810 1.070435 17 (B2)--V 0.195623 0.992052 18 (A1)--V 0.200620 1.191790 19 (A1)--V 0.309476 1.232605 20 (B2)--V 0.374354 1.273177 21 (B2)--V 0.498538 1.495565 22 (A1)--V 0.519095 1.803968 23 (B1)--V 0.525179 2.005840 24 (A2)--V 0.589739 2.070841 25 (A1)--V 0.621791 1.658759 26 (A1)--V 0.646144 2.267070 27 (B2)--V 0.658912 2.166185 28 (B1)--V 0.663633 2.217158 29 (A1)--V 0.846430 2.758676 30 (B2)--V 0.862044 2.749614 31 (A1)--V 0.882465 2.623136 32 (A1)--V 0.921281 2.628651 33 (B2)--V 0.941302 2.786162 34 (B2)--V 0.995710 2.380994 35 (B2)--V 1.120006 2.080882 36 (A1)--V 1.138021 2.180323 37 (A1)--V 1.325580 2.406243 38 (A2)--V 1.364348 2.540025 39 (B1)--V 1.464343 2.611741 40 (A2)--V 1.663118 2.811494 41 (B1)--V 1.709670 2.876940 42 (A1)--V 1.855414 3.078989 43 (B2)--V 1.916536 3.318159 44 (A1)--V 1.949383 3.348890 45 (B2)--V 2.103428 3.395226 46 (B1)--V 2.193302 3.394541 47 (A1)--V 2.220913 3.628545 48 (B2)--V 2.316997 3.860693 49 (A2)--V 2.448074 3.702423 50 (A1)--V 2.535873 4.124208 51 (B2)--V 2.781723 4.640430 52 (A1)--V 2.909564 4.663970 53 (A1)--V 4.071769 10.106405 54 (B2)--V 4.132861 10.034389 55 (A1)--V 4.378992 10.017194 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -10.193793 15.877816 2 (B2)--O -10.180690 15.887604 3 (A1)--O -10.180678 15.887801 4 (A1)--O -0.778082 1.523557 5 (B2)--O -0.652571 1.444714 6 (A1)--O -0.547519 1.220536 7 (A1)--O -0.469679 1.015396 8 (B2)--O -0.426167 1.175835 9 (B2)--O -0.376792 1.218879 10 (A1)--O -0.355193 1.133232 11 (B1)--O -0.284341 1.002421 12 (A2)--V -0.067505 1.100479 13 (B1)--V 0.077643 1.308531 14 (A1)--V 0.113785 0.901786 15 (A1)--V 0.138621 0.950120 16 (B2)--V 0.159936 1.073967 17 (B2)--V 0.199696 0.996166 18 (A1)--V 0.203493 1.184377 19 (A1)--V 0.312222 1.236380 20 (B2)--V 0.378176 1.262536 21 (B2)--V 0.501997 1.493175 22 (A1)--V 0.521945 1.790456 23 (B1)--V 0.556716 2.052660 24 (A1)--V 0.624578 1.737214 25 (A2)--V 0.635190 2.178143 26 (A1)--V 0.656637 2.204869 27 (B1)--V 0.666593 2.256694 28 (B2)--V 0.673246 2.221876 29 (A1)--V 0.852144 2.804957 30 (B2)--V 0.868235 2.776149 31 (A1)--V 0.880588 2.588825 32 (A1)--V 0.929752 2.650356 33 (B2)--V 0.948236 2.780448 34 (B2)--V 1.013184 2.359589 35 (B2)--V 1.125667 2.077352 36 (A1)--V 1.144688 2.186641 37 (A1)--V 1.327511 2.407152 38 (A2)--V 1.385781 2.545251 39 (B1)--V 1.477744 2.613014 40 (A2)--V 1.707484 2.811485 41 (B1)--V 1.749029 2.874589 42 (A1)--V 1.877550 3.086652 43 (B2)--V 1.921095 3.319629 44 (A1)--V 1.957134 3.337937 45 (B2)--V 2.141907 3.414442 46 (B1)--V 2.212335 3.395832 47 (A1)--V 2.225614 3.625053 48 (B2)--V 2.335399 3.831096 49 (A2)--V 2.464204 3.701993 50 (A1)--V 2.546702 4.117967 51 (B2)--V 2.785028 4.638181 52 (A1)--V 2.911953 4.665693 53 (A1)--V 4.083586 10.116546 54 (B2)--V 4.155941 10.036514 55 (A1)--V 4.384077 10.007540 Total kinetic energy from orbitals= 1.160717633379D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.07023 78.94792 28.17058 26.33419 2 C(13) -0.04351 -48.91619 -17.45451 -16.31669 3 C(13) 0.07023 78.94792 28.17058 26.33419 4 H(1) -0.01036 -46.30714 -16.52354 -15.44640 5 H(1) -0.00991 -44.31401 -15.81234 -14.78156 6 H(1) 0.00311 13.92325 4.96816 4.64430 7 H(1) -0.00991 -44.31401 -15.81234 -14.78156 8 H(1) -0.01036 -46.30714 -16.52354 -15.44640 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.688155 -0.342434 -0.345721 2 Atom -0.212895 0.130363 0.082531 3 Atom 0.688155 -0.342434 -0.345721 4 Atom -0.003905 0.023876 -0.019971 5 Atom -0.005757 -0.039208 0.044966 6 Atom -0.009200 0.013097 -0.003897 7 Atom -0.005757 -0.039208 0.044966 8 Atom -0.003905 0.023876 -0.019971 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.006124 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 -0.006124 4 Atom 0.000000 0.000000 -0.042714 5 Atom 0.000000 0.000000 0.005946 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 -0.005946 8 Atom 0.000000 0.000000 0.042714 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3504 -47.023 -16.779 -15.685 0.0000 -0.6086 0.7935 1 C(13) Bbb -0.3377 -45.321 -16.172 -15.117 0.0000 0.7935 0.6086 Bcc 0.6882 92.344 32.951 30.803 1.0000 0.0000 0.0000 Baa -0.2129 -28.568 -10.194 -9.529 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0825 11.075 3.952 3.694 0.0000 0.0000 1.0000 Bcc 0.1304 17.494 6.242 5.835 0.0000 1.0000 0.0000 Baa -0.3504 -47.023 -16.779 -15.685 0.0000 0.6086 0.7935 3 C(13) Bbb -0.3377 -45.321 -16.172 -15.117 0.0000 0.7935 -0.6086 Bcc 0.6882 92.344 32.951 30.803 1.0000 0.0000 0.0000 Baa -0.0461 -24.575 -8.769 -8.197 0.0000 0.5212 0.8534 4 H(1) Bbb -0.0039 -2.083 -0.743 -0.695 1.0000 0.0000 0.0000 Bcc 0.0500 26.659 9.512 8.892 0.0000 0.8534 -0.5212 Baa -0.0396 -21.143 -7.544 -7.052 0.0000 0.9975 -0.0701 5 H(1) Bbb -0.0058 -3.072 -1.096 -1.025 1.0000 0.0000 0.0000 Bcc 0.0454 24.215 8.640 8.077 0.0000 0.0701 0.9975 Baa -0.0092 -4.909 -1.752 -1.637 1.0000 0.0000 0.0000 6 H(1) Bbb -0.0039 -2.079 -0.742 -0.694 0.0000 0.0000 1.0000 Bcc 0.0131 6.988 2.494 2.331 0.0000 1.0000 0.0000 Baa -0.0396 -21.143 -7.544 -7.052 0.0000 0.9975 0.0701 7 H(1) Bbb -0.0058 -3.072 -1.096 -1.025 1.0000 0.0000 0.0000 Bcc 0.0454 24.215 8.640 8.077 0.0000 -0.0701 0.9975 Baa -0.0461 -24.575 -8.769 -8.197 0.0000 -0.5212 0.8534 8 H(1) Bbb -0.0039 -2.083 -0.743 -0.695 1.0000 0.0000 0.0000 Bcc 0.0500 26.659 9.512 8.892 0.0000 0.8534 0.5212 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112113/Gau-671.EIn" output file "/scratch/webmo-13362/112113/Gau-671.EOu" message file "/scratch/webmo-13362/112113/Gau-671.EMs" fchk file "/scratch/webmo-13362/112113/Gau-671.EFC" mat. el file "/scratch/webmo-13362/112113/Gau-671.EUF" Writing Wrt12E file "/scratch/webmo-13362/112113/Gau-671.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1540 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C3H5 allyl radical C2v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy Spin ------------------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18961 0.00000 2 C 1 s Val( 2s) 1.07615 -0.18207 0.02705 3 C 1 s Ryd( 3s) 0.00040 1.25575 0.00000 4 C 1 s Ryd( 4s) 0.00002 3.78914 0.00000 5 C 1 px Val( 2p) 0.99162 -0.16720 0.58137 6 C 1 px Ryd( 3p) 0.00296 0.56527 0.00285 7 C 1 py Val( 2p) 1.11738 -0.02291 0.01389 8 C 1 py Ryd( 3p) 0.00253 0.63284 0.00003 9 C 1 pz Val( 2p) 1.17441 -0.04300 0.01401 10 C 1 pz Ryd( 3p) 0.00295 0.84763 -0.00005 11 C 1 dxy Ryd( 3d) 0.00038 1.82958 -0.00005 12 C 1 dxz Ryd( 3d) 0.00009 1.71125 0.00001 13 C 1 dyz Ryd( 3d) 0.00104 2.24620 0.00002 14 C 1 dx2y2 Ryd( 3d) 0.00098 2.17840 -0.00038 15 C 1 dz2 Ryd( 3d) 0.00124 2.14528 -0.00014 16 C 2 s Cor( 1s) 2.00000 -10.19036 0.00000 17 C 2 s Val( 2s) 0.99321 -0.10445 -0.01439 18 C 2 s Ryd( 3s) 0.00098 1.05854 0.00003 19 C 2 s Ryd( 4s) 0.00006 4.13796 0.00001 20 C 2 px Val( 2p) 1.00776 -0.08107 -0.16852 21 C 2 px Ryd( 3p) 0.00099 0.62236 -0.00073 22 C 2 py Val( 2p) 1.10005 -0.00275 -0.01738 23 C 2 py Ryd( 3p) 0.00398 0.68364 0.00004 24 C 2 pz Val( 2p) 1.20327 -0.04411 -0.00931 25 C 2 pz Ryd( 3p) 0.00458 1.03064 0.00015 26 C 2 dxy Ryd( 3d) 0.00088 1.95400 0.00088 27 C 2 dxz Ryd( 3d) 0.00027 1.78907 0.00000 28 C 2 dyz Ryd( 3d) 0.00076 2.34422 -0.00004 29 C 2 dx2y2 Ryd( 3d) 0.00077 2.35705 0.00005 30 C 2 dz2 Ryd( 3d) 0.00123 2.20739 0.00005 31 C 3 s Cor( 1s) 2.00000 -10.18961 0.00000 32 C 3 s Val( 2s) 1.07615 -0.18207 0.02705 33 C 3 s Ryd( 3s) 0.00040 1.25575 0.00000 34 C 3 s Ryd( 4s) 0.00002 3.78914 0.00000 35 C 3 px Val( 2p) 0.99162 -0.16720 0.58137 36 C 3 px Ryd( 3p) 0.00296 0.56527 0.00285 37 C 3 py Val( 2p) 1.11738 -0.02291 0.01389 38 C 3 py Ryd( 3p) 0.00253 0.63284 0.00003 39 C 3 pz Val( 2p) 1.17441 -0.04300 0.01401 40 C 3 pz Ryd( 3p) 0.00295 0.84763 -0.00005 41 C 3 dxy Ryd( 3d) 0.00038 1.82958 -0.00005 42 C 3 dxz Ryd( 3d) 0.00009 1.71125 0.00001 43 C 3 dyz Ryd( 3d) 0.00104 2.24620 0.00002 44 C 3 dx2y2 Ryd( 3d) 0.00098 2.17840 -0.00038 45 C 3 dz2 Ryd( 3d) 0.00124 2.14528 -0.00014 46 H 4 s Val( 1s) 0.78795 0.09922 -0.01893 47 H 4 s Ryd( 2s) 0.00053 0.61923 -0.00003 48 H 5 s Val( 1s) 0.79508 0.09424 -0.01815 49 H 5 s Ryd( 2s) 0.00090 0.63018 -0.00001 50 H 6 s Val( 1s) 0.76688 0.10230 0.00615 51 H 6 s Ryd( 2s) 0.00111 0.60743 0.00002 52 H 7 s Val( 1s) 0.79508 0.09424 -0.01815 53 H 7 s Ryd( 2s) 0.00090 0.63018 -0.00001 54 H 8 s Val( 1s) 0.78795 0.09922 -0.01893 55 H 8 s Ryd( 2s) 0.00053 0.61923 -0.00003 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- C 1 -0.37215 2.00000 4.35957 0.01258 6.37215 0.63862 C 2 -0.31879 2.00000 4.30429 0.01450 6.31879 -0.20916 C 3 -0.37215 2.00000 4.35957 0.01258 6.37215 0.63862 H 4 0.21152 0.00000 0.78795 0.00053 0.78848 -0.01896 H 5 0.20402 0.00000 0.79508 0.00090 0.79598 -0.01816 H 6 0.23201 0.00000 0.76688 0.00111 0.76799 0.00617 H 7 0.20402 0.00000 0.79508 0.00090 0.79598 -0.01816 H 8 0.21152 0.00000 0.78795 0.00053 0.78848 -0.01896 =============================================================================== * Total * 0.00000 5.99999 16.95638 0.04362 23.00000 1.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9999% of 6) Valence 16.95638 ( 99.7434% of 17) Natural Minimal Basis 22.95638 ( 99.8103% of 23) Natural Rydberg Basis 0.04362 ( 0.1897% of 23) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.08)2p( 3.28)3p( 0.01) C 2 [core]2s( 0.99)2p( 3.31)3p( 0.01) C 3 [core]2s( 1.08)2p( 3.28)3p( 0.01) H 4 1s( 0.79) H 5 1s( 0.80) H 6 1s( 0.77) H 7 1s( 0.80) H 8 1s( 0.79) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.18961 2 C 1 s Val( 2s) 0.55160 -0.18207 3 C 1 s Ryd( 3s) 0.00020 1.25575 4 C 1 s Ryd( 4s) 0.00001 3.78914 5 C 1 px Val( 2p) 0.78650 -0.16720 6 C 1 px Ryd( 3p) 0.00290 0.56527 7 C 1 py Val( 2p) 0.56563 -0.02291 8 C 1 py Ryd( 3p) 0.00128 0.63284 9 C 1 pz Val( 2p) 0.59421 -0.04300 10 C 1 pz Ryd( 3p) 0.00145 0.84763 11 C 1 dxy Ryd( 3d) 0.00017 1.82958 12 C 1 dxz Ryd( 3d) 0.00005 1.71125 13 C 1 dyz Ryd( 3d) 0.00053 2.24620 14 C 1 dx2y2 Ryd( 3d) 0.00030 2.17840 15 C 1 dz2 Ryd( 3d) 0.00055 2.14528 16 C 2 s Cor( 1s) 1.00000 -10.19036 17 C 2 s Val( 2s) 0.48941 -0.10445 18 C 2 s Ryd( 3s) 0.00051 1.05854 19 C 2 s Ryd( 4s) 0.00003 4.13796 20 C 2 px Val( 2p) 0.41962 -0.08107 21 C 2 px Ryd( 3p) 0.00013 0.62236 22 C 2 py Val( 2p) 0.54134 -0.00275 23 C 2 py Ryd( 3p) 0.00201 0.68364 24 C 2 pz Val( 2p) 0.59698 -0.04411 25 C 2 pz Ryd( 3p) 0.00236 1.03064 26 C 2 dxy Ryd( 3d) 0.00088 1.95400 27 C 2 dxz Ryd( 3d) 0.00014 1.78907 28 C 2 dyz Ryd( 3d) 0.00036 2.34422 29 C 2 dx2y2 Ryd( 3d) 0.00041 2.35705 30 C 2 dz2 Ryd( 3d) 0.00064 2.20739 31 C 3 s Cor( 1s) 1.00000 -10.18961 32 C 3 s Val( 2s) 0.55160 -0.18207 33 C 3 s Ryd( 3s) 0.00020 1.25575 34 C 3 s Ryd( 4s) 0.00001 3.78914 35 C 3 px Val( 2p) 0.78650 -0.16720 36 C 3 px Ryd( 3p) 0.00290 0.56527 37 C 3 py Val( 2p) 0.56563 -0.02291 38 C 3 py Ryd( 3p) 0.00128 0.63284 39 C 3 pz Val( 2p) 0.59421 -0.04300 40 C 3 pz Ryd( 3p) 0.00145 0.84763 41 C 3 dxy Ryd( 3d) 0.00017 1.82958 42 C 3 dxz Ryd( 3d) 0.00005 1.71125 43 C 3 dyz Ryd( 3d) 0.00053 2.24620 44 C 3 dx2y2 Ryd( 3d) 0.00030 2.17840 45 C 3 dz2 Ryd( 3d) 0.00055 2.14528 46 H 4 s Val( 1s) 0.38451 0.09922 47 H 4 s Ryd( 2s) 0.00025 0.61923 48 H 5 s Val( 1s) 0.38847 0.09424 49 H 5 s Ryd( 2s) 0.00044 0.63018 50 H 6 s Val( 1s) 0.38652 0.10230 51 H 6 s Ryd( 2s) 0.00056 0.60743 52 H 7 s Val( 1s) 0.38847 0.09424 53 H 7 s Ryd( 2s) 0.00044 0.63018 54 H 8 s Val( 1s) 0.38451 0.09922 55 H 8 s Ryd( 2s) 0.00025 0.61923 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.50538 1.00000 2.49794 0.00744 3.50538 C 2 -0.05481 1.00000 2.04735 0.00746 3.05481 C 3 -0.50538 1.00000 2.49794 0.00744 3.50538 H 4 0.11524 0.00000 0.38451 0.00025 0.38476 H 5 0.11109 0.00000 0.38847 0.00044 0.38891 H 6 0.11292 0.00000 0.38652 0.00056 0.38708 H 7 0.11109 0.00000 0.38847 0.00044 0.38891 H 8 0.11524 0.00000 0.38451 0.00025 0.38476 ==================================================================== * Total * -0.50000 3.00000 8.97572 0.02429 12.00000 Natural Population --------------------------------------------------------- Core 3.00000 ( 99.9999% of 3) Valence 8.97572 ( 99.7302% of 9) Natural Minimal Basis 11.97571 ( 99.7976% of 12) Natural Rydberg Basis 0.02429 ( 0.2024% of 12) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.55)2p( 1.95)3p( 0.01) C 2 [core]2s( 0.49)2p( 1.56) C 3 [core]2s( 0.55)2p( 1.95)3p( 0.01) H 4 1s( 0.38) H 5 1s( 0.39) H 6 1s( 0.39) H 7 1s( 0.39) H 8 1s( 0.38) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 11.74807 0.25193 3 8 0 1 1 1 2 2 0.78 11.53769 0.46231 3 7 0 2 0 1 3 2 0.95 11.74807 0.25193 3 8 0 1 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 3.00000 (100.000% of 3) Valence Lewis 8.74807 ( 97.201% of 9) ================== ============================= Total Lewis 11.74807 ( 97.901% of 12) ----------------------------------------------------- Valence non-Lewis 0.23938 ( 1.995% of 12) Rydberg non-Lewis 0.01255 ( 0.105% of 12) ================== ============================= Total non-Lewis 0.25193 ( 2.099% of 12) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) C 1 s(100.00%) 1.0000 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 2. (1.00000) CR ( 1) C 2 s(100.00%) 1.0000 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 3. (1.00000) CR ( 1) C 3 s(100.00%) 1.0000 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 4. (0.78879) LP ( 1) C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0523 0.0000 0.0000 0.0000 0.0000 0.0108 0.0077 0.0000 0.0000 0.0000 5. (0.99917) BD ( 1) C 1- C 2 ( 73.37%) 0.8566* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0438 0.0000 0.0000 0.0000 0.0000 -0.0135 0.0083 0.0000 0.0000 0.0000 ( 26.63%) 0.5160* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0174 0.0000 0.0000 0.0000 0.0000 0.0348 -0.0181 0.0000 0.0000 0.0000 6. (0.99548) BD ( 2) C 1- C 2 ( 49.10%) 0.7007* C 1 s( 38.60%)p 1.59( 61.33%)d 0.00( 0.06%) 0.0000 0.6212 -0.0130 0.0018 0.0000 0.0000 -0.6940 -0.0253 0.3613 0.0215 0.0000 0.0000 -0.0188 -0.0159 -0.0059 ( 50.90%) 0.7134* C 2 s( 36.08%)p 1.77( 63.85%)d 0.00( 0.07%) 0.0000 0.6005 -0.0135 0.0008 0.0000 0.0000 0.7064 0.0277 -0.3725 0.0030 0.0000 0.0000 -0.0165 -0.0196 -0.0008 7. (0.99471) BD ( 1) C 1- H 7 ( 61.18%) 0.7822* C 1 s( 30.50%)p 2.28( 69.43%)d 0.00( 0.08%) 0.0000 0.5521 0.0101 0.0009 0.0000 0.0000 0.0603 0.0218 -0.8307 -0.0078 0.0000 0.0000 -0.0020 0.0014 0.0278 ( 38.82%) 0.6230* H 7 s(100.00%) 1.0000 0.0046 8. (0.99500) BD ( 1) C 1- H 8 ( 61.48%) 0.7841* C 1 s( 30.89%)p 2.24( 69.04%)d 0.00( 0.08%) 0.0000 0.5557 0.0077 0.0000 0.0000 0.0000 0.7156 0.0145 0.4217 -0.0126 0.0000 0.0000 0.0227 -0.0160 -0.0028 ( 38.52%) 0.6206* H 8 s(100.00%) 1.0000 0.0038 9. (0.99548) BD ( 1) C 2- C 3 ( 50.90%) 0.7134* C 2 s( 36.08%)p 1.77( 63.85%)d 0.00( 0.07%) 0.0000 0.6005 -0.0135 0.0008 0.0000 0.0000 -0.7064 -0.0277 -0.3725 0.0030 0.0000 0.0000 0.0165 -0.0196 -0.0008 ( 49.10%) 0.7007* C 3 s( 38.60%)p 1.59( 61.33%)d 0.00( 0.06%) 0.0000 0.6212 -0.0130 0.0018 0.0000 0.0000 0.6940 0.0253 0.3613 0.0215 0.0000 0.0000 0.0188 -0.0159 -0.0059 10. (0.98972) BD ( 1) C 2- H 6 ( 61.50%) 0.7842* C 2 s( 27.83%)p 2.59( 72.08%)d 0.00( 0.09%) 0.0000 0.5270 0.0222 -0.0006 0.0000 0.0000 0.0000 0.0000 0.8489 -0.0145 0.0000 0.0000 0.0000 -0.0051 0.0293 ( 38.50%) 0.6204* H 6 s(100.00%) 1.0000 0.0006 11. (0.99500) BD ( 1) C 3- H 4 ( 61.48%) 0.7841* C 3 s( 30.89%)p 2.24( 69.04%)d 0.00( 0.08%) 0.0000 0.5557 0.0077 0.0000 0.0000 0.0000 -0.7156 -0.0145 0.4217 -0.0126 0.0000 0.0000 -0.0227 -0.0160 -0.0028 ( 38.52%) 0.6206* H 4 s(100.00%) 1.0000 0.0038 12. (0.99471) BD ( 1) C 3- H 5 ( 61.18%) 0.7822* C 3 s( 30.50%)p 2.28( 69.43%)d 0.00( 0.08%) 0.0000 0.5521 0.0101 0.0009 0.0000 0.0000 -0.0603 -0.0218 -0.8307 -0.0078 0.0000 0.0000 0.0020 0.0014 0.0278 ( 38.82%) 0.6230* H 5 s(100.00%) 1.0000 0.0046 ---------------- non-Lewis ---------------------------------------------------- 13. (0.20893) BD*( 1) C 1- C 2 ( 26.63%) 0.5160* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.9989 0.0438 0.0000 0.0000 0.0000 0.0000 0.0135 -0.0083 0.0000 0.0000 0.0000 ( 73.37%) -0.8566* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 -0.9991 0.0174 0.0000 0.0000 0.0000 0.0000 -0.0348 0.0181 0.0000 0.0000 0.0000 14. (0.00482) BD*( 2) C 1- C 2 ( 50.90%) 0.7134* C 1 s( 38.60%)p 1.59( 61.33%)d 0.00( 0.06%) 0.0000 0.6212 -0.0130 0.0018 0.0000 0.0000 -0.6940 -0.0253 0.3613 0.0215 0.0000 0.0000 -0.0188 -0.0159 -0.0059 ( 49.10%) -0.7007* C 2 s( 36.08%)p 1.77( 63.85%)d 0.00( 0.07%) 0.0000 0.6005 -0.0135 0.0008 0.0000 0.0000 0.7064 0.0277 -0.3725 0.0030 0.0000 0.0000 -0.0165 -0.0196 -0.0008 15. (0.00386) BD*( 1) C 1- H 7 ( 38.82%) 0.6230* C 1 s( 30.50%)p 2.28( 69.43%)d 0.00( 0.08%) 0.0000 -0.5521 -0.0101 -0.0009 0.0000 0.0000 -0.0603 -0.0218 0.8307 0.0078 0.0000 0.0000 0.0020 -0.0014 -0.0278 ( 61.18%) -0.7822* H 7 s(100.00%) -1.0000 -0.0046 16. (0.00206) BD*( 1) C 1- H 8 ( 38.52%) 0.6206* C 1 s( 30.89%)p 2.24( 69.04%)d 0.00( 0.08%) 0.0000 -0.5557 -0.0077 0.0000 0.0000 0.0000 -0.7156 -0.0145 -0.4217 0.0126 0.0000 0.0000 -0.0227 0.0160 0.0028 ( 61.48%) -0.7841* H 8 s(100.00%) -1.0000 -0.0038 17. (0.00482) BD*( 1) C 2- C 3 ( 49.10%) 0.7007* C 2 s( 36.08%)p 1.77( 63.85%)d 0.00( 0.07%) 0.0000 -0.6005 0.0135 -0.0008 0.0000 0.0000 0.7064 0.0277 0.3725 -0.0030 0.0000 0.0000 -0.0165 0.0196 0.0008 ( 50.90%) -0.7134* C 3 s( 38.60%)p 1.59( 61.33%)d 0.00( 0.06%) 0.0000 -0.6212 0.0130 -0.0018 0.0000 0.0000 -0.6940 -0.0253 -0.3613 -0.0215 0.0000 0.0000 -0.0188 0.0159 0.0059 18. (0.00897) BD*( 1) C 2- H 6 ( 38.50%) 0.6204* C 2 s( 27.83%)p 2.59( 72.08%)d 0.00( 0.09%) 0.0000 -0.5270 -0.0222 0.0006 0.0000 0.0000 0.0000 0.0000 -0.8489 0.0145 0.0000 0.0000 0.0000 0.0051 -0.0293 ( 61.50%) -0.7842* H 6 s(100.00%) -1.0000 -0.0006 19. (0.00206) BD*( 1) C 3- H 4 ( 38.52%) 0.6206* C 3 s( 30.89%)p 2.24( 69.04%)d 0.00( 0.08%) 0.0000 -0.5557 -0.0077 0.0000 0.0000 0.0000 0.7156 0.0145 -0.4217 0.0126 0.0000 0.0000 0.0227 0.0160 0.0028 ( 61.48%) -0.7841* H 4 s(100.00%) -1.0000 -0.0038 20. (0.00386) BD*( 1) C 3- H 5 ( 38.82%) 0.6230* C 3 s( 30.50%)p 2.28( 69.43%)d 0.00( 0.08%) 0.0000 -0.5521 -0.0101 -0.0009 0.0000 0.0000 0.0603 0.0218 0.8307 0.0078 0.0000 0.0000 -0.0020 -0.0014 -0.0278 ( 61.18%) -0.7822* H 5 s(100.00%) -1.0000 -0.0046 21. (0.00170) RY ( 1) C 1 s( 0.81%)p99.99( 91.92%)d 9.00( 7.27%) 0.0000 -0.0039 0.0854 0.0278 0.0000 0.0000 0.0059 0.5367 0.0125 0.7944 0.0000 0.0000 -0.1435 0.1221 0.1929 22. (0.00089) RY ( 2) C 1 s( 0.00%)p 1.00( 90.54%)d 0.10( 9.46%) 0.0000 0.0000 0.0000 0.0000 0.0371 0.9508 0.0000 0.0000 0.0000 0.0000 -0.2993 0.0704 0.0000 0.0000 0.0000 23. (0.00012) RY ( 3) C 1 s( 4.06%)p21.99( 89.27%)d 1.64( 6.67%) 0.0000 -0.0030 0.1656 -0.1147 0.0000 0.0000 -0.0397 0.7397 0.0302 -0.5857 0.0000 0.0000 0.0045 0.0935 0.2407 24. (0.00002) RY ( 4) C 1 s( 59.91%)p 0.02( 1.09%)d 0.65( 39.00%) 25. (0.00000) RY ( 5) C 1 s( 43.64%)p 0.19( 8.28%)d 1.10( 48.08%) 26. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 9.02%)d10.08( 90.98%) 27. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 28. (0.00000) RY ( 8) C 1 s( 10.92%)p 0.42( 4.57%)d 7.74( 84.51%) 29. (0.00000) RY ( 9) C 1 s( 36.00%)p 0.05( 1.95%)d 1.72( 62.06%) 30. (0.00000) RY (10) C 1 s( 44.67%)p 0.07( 3.13%)d 1.17( 52.19%) 31. (0.00249) RY ( 1) C 2 s( 0.62%)p99.99( 92.37%)d11.32( 7.01%) 0.0000 -0.0039 0.0753 -0.0227 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.9608 0.0000 0.0000 0.0000 0.1188 0.2367 32. (0.00139) RY ( 2) C 2 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 -0.0348 0.0006 0.0000 0.0000 0.0000 0.0000 0.9994 0.0006 0.0000 0.0000 0.0000 33. (0.00121) RY ( 3) C 2 s( 0.00%)p 1.00( 98.80%)d 0.01( 1.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0364 0.9933 0.0000 0.0000 0.0000 0.0000 0.1098 0.0000 0.0000 34. (0.00007) RY ( 4) C 2 s( 0.00%)p 1.00( 1.26%)d78.43( 98.74%) 35. (0.00006) RY ( 5) C 2 s( 71.29%)p 0.03( 2.48%)d 0.37( 26.23%) 36. (0.00000) RY ( 6) C 2 s( 90.30%)p 0.01( 0.50%)d 0.10( 9.20%) 37. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 38. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY ( 9) C 2 s( 18.84%)p 0.25( 4.67%)d 4.06( 76.50%) 40. (0.00000) RY (10) C 2 s( 18.96%)p 0.01( 0.14%)d 4.27( 80.89%) 41. (0.00170) RY ( 1) C 3 s( 0.81%)p99.99( 91.92%)d 9.00( 7.27%) 0.0000 -0.0039 0.0854 0.0278 0.0000 0.0000 -0.0059 -0.5367 0.0125 0.7944 0.0000 0.0000 0.1435 0.1221 0.1929 42. (0.00083) RY ( 2) C 3 s( 0.00%)p 1.00( 90.54%)d 0.10( 9.46%) 0.0000 0.0000 0.0000 0.0000 0.0460 0.9504 0.0000 0.0000 0.0000 0.0000 0.2995 0.0705 0.0000 0.0000 0.0000 43. (0.00012) RY ( 3) C 3 s( 4.06%)p21.99( 89.27%)d 1.64( 6.67%) 0.0000 -0.0030 0.1656 -0.1147 0.0000 0.0000 0.0397 -0.7397 0.0302 -0.5857 0.0000 0.0000 -0.0045 0.0935 0.2407 44. (0.00002) RY ( 4) C 3 s( 59.91%)p 0.02( 1.09%)d 0.65( 39.00%) 45. (0.00000) RY ( 5) C 3 s( 44.67%)p 0.07( 3.13%)d 1.17( 52.19%) 46. (0.00000) RY ( 6) C 3 s( 0.00%)p 1.00( 9.02%)d10.08( 90.98%) 47. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 48. (0.00000) RY ( 8) C 3 s( 43.64%)p 0.19( 8.28%)d 1.10( 48.08%) 49. (0.00000) RY ( 9) C 3 s( 36.00%)p 0.05( 1.95%)d 1.72( 62.06%) 50. (0.00000) RY (10) C 3 s( 10.92%)p 0.42( 4.57%)d 7.74( 84.51%) 51. (0.00024) RY ( 1) H 4 s(100.00%) -0.0038 1.0000 52. (0.00044) RY ( 1) H 5 s(100.00%) -0.0046 1.0000 53. (0.00056) RY ( 1) H 6 s(100.00%) -0.0006 1.0000 54. (0.00044) RY ( 1) H 7 s(100.00%) -0.0046 1.0000 55. (0.00024) RY ( 1) H 8 s(100.00%) -0.0038 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) C 3 -- -- 89.8 0.3 -- -- -- -- 5. BD ( 1) C 1- C 2 62.6 270.0 89.7 180.4 89.5 90.6 178.5 88.4 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. C 1:- C 2-: C 3 50.2/49.8 1.9969 5 4 5 6 4 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) C 3 13. BD*( 1) C 1- C 2 52.46 0.19 0.126 4. LP ( 1) C 3 32. RY ( 2) C 2 0.84 2.12 0.053 4. LP ( 1) C 3 38. RY ( 8) C 2 1.29 0.80 0.040 4. LP ( 1) C 3 42. RY ( 2) C 3 0.91 0.84 0.035 5. BD ( 1) C 1- C 2 13. BD*( 1) C 1- C 2 1.42 0.29 0.026 5. BD ( 1) C 1- C 2 42. RY ( 2) C 3 0.49 0.94 0.027 6. BD ( 2) C 1- C 2 17. BD*( 1) C 2- C 3 1.00 1.19 0.043 6. BD ( 2) C 1- C 2 18. BD*( 1) C 2- H 6 0.46 1.07 0.028 6. BD ( 2) C 1- C 2 19. BD*( 1) C 3- H 4 0.61 1.07 0.032 6. BD ( 2) C 1- C 2 41. RY ( 1) C 3 0.90 1.69 0.049 6. BD ( 2) C 1- C 2 53. RY ( 1) H 6 0.29 1.20 0.023 7. BD ( 1) C 1- H 7 18. BD*( 1) C 2- H 6 1.79 0.96 0.052 7. BD ( 1) C 1- H 7 31. RY ( 1) C 2 0.29 1.66 0.028 7. BD ( 1) C 1- H 7 33. RY ( 3) C 2 0.51 1.20 0.031 8. BD ( 1) C 1- H 8 17. BD*( 1) C 2- C 3 2.08 1.08 0.060 8. BD ( 1) C 1- H 8 31. RY ( 1) C 2 0.67 1.66 0.042 9. BD ( 1) C 2- C 3 14. BD*( 2) C 1- C 2 1.00 1.19 0.043 9. BD ( 1) C 2- C 3 16. BD*( 1) C 1- H 8 0.61 1.07 0.032 9. BD ( 1) C 2- C 3 18. BD*( 1) C 2- H 6 0.46 1.07 0.028 9. BD ( 1) C 2- C 3 21. RY ( 1) C 1 0.90 1.69 0.049 9. BD ( 1) C 2- C 3 53. RY ( 1) H 6 0.29 1.20 0.023 10. BD ( 1) C 2- H 6 15. BD*( 1) C 1- H 7 1.50 0.95 0.048 10. BD ( 1) C 2- H 6 20. BD*( 1) C 3- H 5 1.50 0.95 0.048 10. BD ( 1) C 2- H 6 21. RY ( 1) C 1 0.44 1.57 0.033 10. BD ( 1) C 2- H 6 41. RY ( 1) C 3 0.44 1.57 0.033 11. BD ( 1) C 3- H 4 14. BD*( 2) C 1- C 2 2.08 1.08 0.060 11. BD ( 1) C 3- H 4 31. RY ( 1) C 2 0.67 1.66 0.042 12. BD ( 1) C 3- H 5 18. BD*( 1) C 2- H 6 1.79 0.96 0.052 12. BD ( 1) C 3- H 5 31. RY ( 1) C 2 0.29 1.66 0.028 12. BD ( 1) C 3- H 5 33. RY ( 3) C 2 0.51 1.20 0.031 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H5) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.18961 2. CR ( 1) C 2 1.00000 -10.19036 3. CR ( 1) C 3 1.00000 -10.18961 4. LP ( 1) C 3 0.78879 -0.17121 13(v),38(v),42(g),32(v) 5. BD ( 1) C 1- C 2 0.99917 -0.27027 13(g),42(v) 6. BD ( 2) C 1- C 2 0.99548 -0.59634 17(g),41(v),19(v),18(g) 53(v) 7. BD ( 1) C 1- H 7 0.99471 -0.48898 18(v),33(v),31(v) 8. BD ( 1) C 1- H 8 0.99500 -0.49070 17(v),31(v) 9. BD ( 1) C 2- C 3 0.99548 -0.59634 14(g),21(v),16(v),18(g) 53(v) 10. BD ( 1) C 2- H 6 0.98972 -0.47534 15(v),20(v),21(v),41(v) 11. BD ( 1) C 3- H 4 0.99500 -0.49070 14(v),31(v) 12. BD ( 1) C 3- H 5 0.99471 -0.48898 18(v),33(v),31(v) ------ non-Lewis ---------------------------------- 13. BD*( 1) C 1- C 2 0.20893 0.01943 14. BD*( 2) C 1- C 2 0.00482 0.58903 15. BD*( 1) C 1- H 7 0.00386 0.47004 16. BD*( 1) C 1- H 8 0.00206 0.47669 17. BD*( 1) C 2- C 3 0.00482 0.58903 18. BD*( 1) C 2- H 6 0.00897 0.47073 19. BD*( 1) C 3- H 4 0.00206 0.47669 20. BD*( 1) C 3- H 5 0.00386 0.47004 21. RY ( 1) C 1 0.00170 1.09353 22. RY ( 2) C 1 0.00089 0.66898 23. RY ( 3) C 1 0.00012 0.73079 24. RY ( 4) C 1 0.00002 1.83285 25. RY ( 5) C 1 0.00000 2.78211 26. RY ( 6) C 1 0.00000 1.73572 27. RY ( 7) C 1 0.00000 1.70472 28. RY ( 8) C 1 0.00000 2.12579 29. RY ( 9) C 1 0.00000 2.84554 30. RY (10) C 1 0.00000 1.66292 31. RY ( 1) C 2 0.00249 1.16876 32. RY ( 2) C 2 0.00139 1.95153 33. RY ( 3) C 2 0.00121 0.71206 34. RY ( 4) C 2 0.00007 2.30495 35. RY ( 5) C 2 0.00006 3.21404 36. RY ( 6) C 2 0.00000 1.59871 37. RY ( 7) C 2 0.00000 1.78816 38. RY ( 8) C 2 0.00000 0.62500 39. RY ( 9) C 2 0.00000 2.49225 40. RY (10) C 2 0.00000 2.30906 41. RY ( 1) C 3 0.00170 1.09353 42. RY ( 2) C 3 0.00083 0.66967 43. RY ( 3) C 3 0.00012 0.73079 44. RY ( 4) C 3 0.00002 1.83285 45. RY ( 5) C 3 0.00000 1.66292 46. RY ( 6) C 3 0.00000 1.73572 47. RY ( 7) C 3 0.00000 1.70472 48. RY ( 8) C 3 0.00000 2.78211 49. RY ( 9) C 3 0.00000 2.84554 50. RY (10) C 3 0.00000 2.12579 51. RY ( 1) H 4 0.00024 0.61705 52. RY ( 1) H 5 0.00044 0.62759 53. RY ( 1) H 6 0.00056 0.60710 54. RY ( 1) H 7 0.00044 0.62759 55. RY ( 1) H 8 0.00024 0.61705 ------------------------------- Total Lewis 11.74807 ( 97.9006%) Valence non-Lewis 0.23938 ( 1.9948%) Rydberg non-Lewis 0.01255 ( 0.1046%) ------------------------------- Total unit 1 12.00000 (100.0000%) Charge unit 1 -0.50000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1144691 words of 99978766 available 7 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 9 bonding pattern(s); 3 were retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Delocalization list threshold set to 0.50 kcal/mol for reference 2 Delocalization list threshold set to 0.67 kcal/mol for reference 3 Reference 1: rho*=0.25193, f(w)=0.97085 converged after 21 iterations Reference 2: rho*=0.25193, f(w)=0.97085 converged after 21 iterations Reference 3: rho*=0.46231, f(w)=0.98701 converged after 14 iterations Multi-ref( 3): D(W)=0.02945, F(W)=0.27849 converged after 119 iterations 1 reference structure has low weight (<35.0% of 36.9%); discarded Multi-ref( 2): D(W)=0.02945, F(W)=0.27851 converged after 215 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 0.25193 0.04016 0.97085 0.97450 0.97450 2 0.50000 0.25193 0.04016 0.97085 0.97450 0.97450 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 0 1 1 2. C 2 0 1 0 0 1 0 0 3. C 0 1 1 1 1 0 0 0 4. H 0 0 1 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 6. H 0 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 48.23 2* 48.23 ( C 1- C 2), C 2- C 3, C 1, ( C 3) 3 0.24 ( C 1- H 7), C 2- C 3, ( C 2- H 6), C 1, ( C 3), H 6 4 0.24 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- H 6), ( C 3- H 5), C 1, ( C 3), H 6 5 0.24 C 1- C 2, ( C 1- H 7), ( C 2- H 6), H 6 6 0.24 C 2- C 3, ( C 2- H 6), ( C 3- H 5), H 6 7 0.24 ( C 1- H 7), C 2- C 3, ( C 2- H 6), C 1, ( C 3), H 7 8 0.24 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- H 6), ( C 3- H 5), C 1, ( C 3), H 5 9 0.24 C 1- C 2, ( C 1- H 7), ( C 2- H 6), H 7 10 0.24 C 2- C 3, ( C 2- H 6), ( C 3- H 5), H 5 11 0.22 ( C 1- H 8), C 1 12 0.22 ( C 1- C 2), ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 3- H 4), C 1, C 1, ( C 3) 13 0.22 C 1- C 2, ( C 1- H 8), ( C 2- C 3), C 3 14 0.22 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 15 0.14 ( C 1- C 2), ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 3- H 4), C 1, ( C 3), H 4 16 0.14 ( C 1- H 8), C 1, ( C 3), H 8 17 0.14 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 18 0.14 C 1- C 2, ( C 1- H 8), ( C 2- C 3), H 8 19-22 0.23 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.2527 0.7536 0.0000 0.0000 0.0000 0.0000 0.4953 0.4965 c --- 0.5996 0.0000 0.0000 0.0000 0.0000 0.3845 0.3825 i --- 0.1540 0.0000 0.0000 0.0000 0.0000 0.1108 0.1140 2. C t 0.7536 0.0011 0.7536 0.0000 0.0000 0.4905 0.0000 0.0000 c 0.5996 --- 0.5996 0.0000 0.0000 0.3777 0.0000 0.0000 i 0.1540 --- 0.1540 0.0000 0.0000 0.1129 0.0000 0.0000 3. C t 0.0000 0.7536 0.2527 0.4965 0.4953 0.0000 0.0000 0.0000 c 0.0000 0.5996 --- 0.3825 0.3845 0.0000 0.0000 0.0000 i 0.0000 0.1540 --- 0.1140 0.1108 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.4965 0.0014 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3825 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1140 --- 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.4953 0.0000 0.0024 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3845 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1108 0.0000 --- 0.0000 0.0000 0.0000 6. H t 0.0000 0.4905 0.0000 0.0000 0.0000 0.0048 0.0000 0.0000 c 0.0000 0.3777 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.1129 0.0000 0.0000 0.0000 --- 0.0000 0.0000 7. H t 0.4953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 c 0.3845 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.1108 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.4965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 c 0.3825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.1140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 1.7453 1.3665 0.3788 2. C 1.9977 1.5768 0.4209 3. C 1.7453 1.3665 0.3788 4. H 0.4965 0.3825 0.1140 5. H 0.4953 0.3845 0.1108 6. H 0.4905 0.3777 0.1129 7. H 0.4953 0.3845 0.1108 8. H 0.4965 0.3825 0.1140 $NRTSTRA STR ! Wgt = 48.23% LONE 3 1 END BOND D 1 2 S 1 7 S 1 8 S 2 3 S 2 6 S 3 4 S 3 5 END END STR ! Wgt = 48.23% LONE 1 1 END BOND S 1 2 S 1 7 S 1 8 D 2 3 S 2 6 S 3 4 S 3 5 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.18067 2 C 1 s Val( 2s) 0.52455 -0.13253 3 C 1 s Ryd( 3s) 0.00020 1.28197 4 C 1 s Ryd( 4s) 0.00001 3.80836 5 C 1 px Val( 2p) 0.20512 -0.05055 6 C 1 px Ryd( 3p) 0.00006 0.60293 7 C 1 py Val( 2p) 0.55175 -0.00533 8 C 1 py Ryd( 3p) 0.00125 0.63828 9 C 1 pz Val( 2p) 0.58020 -0.02503 10 C 1 pz Ryd( 3p) 0.00150 0.85436 11 C 1 dxy Ryd( 3d) 0.00021 1.87271 12 C 1 dxz Ryd( 3d) 0.00004 1.75555 13 C 1 dyz Ryd( 3d) 0.00051 2.25422 14 C 1 dx2y2 Ryd( 3d) 0.00068 2.22256 15 C 1 dz2 Ryd( 3d) 0.00069 2.16574 16 C 2 s Cor( 1s) 1.00000 -10.19376 17 C 2 s Val( 2s) 0.50380 -0.12066 18 C 2 s Ryd( 3s) 0.00047 1.05137 19 C 2 s Ryd( 4s) 0.00003 4.13217 20 C 2 px Val( 2p) 0.58814 -0.11534 21 C 2 px Ryd( 3p) 0.00086 0.61377 22 C 2 py Val( 2p) 0.55871 -0.00944 23 C 2 py Ryd( 3p) 0.00197 0.68391 24 C 2 pz Val( 2p) 0.60629 -0.05133 25 C 2 pz Ryd( 3p) 0.00222 1.02988 26 C 2 dxy Ryd( 3d) 0.00000 1.94536 27 C 2 dxz Ryd( 3d) 0.00014 1.77580 28 C 2 dyz Ryd( 3d) 0.00040 2.34170 29 C 2 dx2y2 Ryd( 3d) 0.00036 2.34303 30 C 2 dz2 Ryd( 3d) 0.00059 2.20052 31 C 3 s Cor( 1s) 1.00000 -10.18067 32 C 3 s Val( 2s) 0.52455 -0.13253 33 C 3 s Ryd( 3s) 0.00020 1.28197 34 C 3 s Ryd( 4s) 0.00001 3.80836 35 C 3 px Val( 2p) 0.20512 -0.05055 36 C 3 px Ryd( 3p) 0.00006 0.60293 37 C 3 py Val( 2p) 0.55175 -0.00533 38 C 3 py Ryd( 3p) 0.00125 0.63828 39 C 3 pz Val( 2p) 0.58020 -0.02503 40 C 3 pz Ryd( 3p) 0.00150 0.85436 41 C 3 dxy Ryd( 3d) 0.00021 1.87271 42 C 3 dxz Ryd( 3d) 0.00004 1.75555 43 C 3 dyz Ryd( 3d) 0.00051 2.25422 44 C 3 dx2y2 Ryd( 3d) 0.00068 2.22256 45 C 3 dz2 Ryd( 3d) 0.00069 2.16574 46 H 4 s Val( 1s) 0.40344 0.09368 47 H 4 s Ryd( 2s) 0.00028 0.61713 48 H 5 s Val( 1s) 0.40661 0.08901 49 H 5 s Ryd( 2s) 0.00045 0.62820 50 H 6 s Val( 1s) 0.38037 0.10386 51 H 6 s Ryd( 2s) 0.00055 0.60798 52 H 7 s Val( 1s) 0.40661 0.08901 53 H 7 s Ryd( 2s) 0.00045 0.62820 54 H 8 s Val( 1s) 0.40344 0.09368 55 H 8 s Ryd( 2s) 0.00028 0.61713 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.13323 1.00000 1.86162 0.00514 2.86677 C 2 -0.26398 1.00000 2.25694 0.00704 3.26398 C 3 0.13323 1.00000 1.86162 0.00514 2.86677 H 4 0.09628 0.00000 0.40344 0.00028 0.40372 H 5 0.09293 0.00000 0.40661 0.00045 0.40707 H 6 0.11909 0.00000 0.38037 0.00055 0.38091 H 7 0.09293 0.00000 0.40661 0.00045 0.40707 H 8 0.09628 0.00000 0.40344 0.00028 0.40372 ==================================================================== * Total * 0.50000 3.00000 7.98067 0.01934 11.00000 Natural Population --------------------------------------------------------- Core 3.00000 ( 99.9999% of 3) Valence 7.98067 ( 99.7583% of 8) Natural Minimal Basis 10.98066 ( 99.8242% of 11) Natural Rydberg Basis 0.01934 ( 0.1758% of 11) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.52)2p( 1.34) C 2 [core]2s( 0.50)2p( 1.75)3p( 0.01) C 3 [core]2s( 0.52)2p( 1.34) H 4 1s( 0.40) H 5 1s( 0.41) H 6 1s( 0.38) H 7 1s( 0.41) H 8 1s( 0.40) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 10.54896 0.45104 3 7 0 1 1 2 2 2 0.79 10.75439 0.24561 3 8 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 3.00000 (100.000% of 3) Valence Lewis 7.75440 ( 96.930% of 8) ================== ============================= Total Lewis 10.75439 ( 97.767% of 11) ----------------------------------------------------- Valence non-Lewis 0.23624 ( 2.148% of 11) Rydberg non-Lewis 0.00937 ( 0.085% of 11) ================== ============================= Total non-Lewis 0.24561 ( 2.233% of 11) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) C 1 s(100.00%) 1.0000 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 2. (1.00000) CR ( 1) C 2 s(100.00%) 1.0000 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 3. (1.00000) CR ( 1) C 3 s(100.00%) 1.0000 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 4. (0.99512) BD ( 1) C 1- C 2 ( 47.31%) 0.6878* C 1 s( 38.42%)p 1.60( 61.48%)d 0.00( 0.10%) 0.0000 0.6196 -0.0184 -0.0001 0.0000 0.0000 -0.6946 -0.0270 0.3620 0.0230 0.0000 0.0000 -0.0181 -0.0254 0.0000 ( 52.69%) 0.7259* C 2 s( 36.30%)p 1.75( 63.64%)d 0.00( 0.06%) 0.0000 0.6024 -0.0107 0.0000 0.0000 0.0000 0.7063 0.0279 -0.3697 0.0031 0.0000 0.0000 -0.0171 -0.0182 -0.0018 5. (0.79457) BD ( 2) C 1- C 2 ( 25.85%) 0.5085* C 1 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0165 0.0000 0.0000 0.0000 0.0000 -0.0321 0.0139 0.0000 0.0000 0.0000 ( 74.15%) 0.8611* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0383 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 6. (0.99477) BD ( 1) C 1- H 7 ( 59.36%) 0.7704* C 1 s( 30.56%)p 2.27( 69.33%)d 0.00( 0.11%) 0.0000 0.5528 0.0057 -0.0009 0.0000 0.0000 0.0594 0.0209 -0.8302 -0.0080 0.0000 0.0000 -0.0016 -0.0067 0.0328 ( 40.64%) 0.6375* H 7 s(100.00%) 1.0000 -0.0009 7. (0.99519) BD ( 1) C 1- H 8 ( 59.60%) 0.7720* C 1 s( 30.91%)p 2.23( 68.98%)d 0.00( 0.11%) 0.0000 0.5559 0.0030 -0.0019 0.0000 0.0000 0.7151 0.0140 0.4220 -0.0114 0.0000 0.0000 0.0230 -0.0243 0.0022 ( 40.40%) 0.6356* H 8 s(100.00%) 1.0000 -0.0022 8. (0.99512) BD ( 1) C 2- C 3 ( 52.69%) 0.7259* C 2 s( 36.30%)p 1.75( 63.64%)d 0.00( 0.06%) 0.0000 0.6024 -0.0107 0.0000 0.0000 0.0000 -0.7063 -0.0279 -0.3697 0.0031 0.0000 0.0000 0.0171 -0.0182 -0.0018 ( 47.31%) 0.6878* C 3 s( 38.42%)p 1.60( 61.48%)d 0.00( 0.10%) 0.0000 0.6196 -0.0184 -0.0001 0.0000 0.0000 0.6946 0.0270 0.3620 0.0230 0.0000 0.0000 0.0181 -0.0254 0.0000 9. (0.98965) BD ( 1) C 2- H 6 ( 62.12%) 0.7882* C 2 s( 27.41%)p 2.65( 72.51%)d 0.00( 0.08%) 0.0000 0.5230 0.0231 -0.0008 0.0000 0.0000 0.0000 0.0000 0.8514 -0.0144 0.0000 0.0000 0.0000 -0.0027 0.0275 ( 37.88%) 0.6155* H 6 s(100.00%) 1.0000 0.0026 10. (0.99519) BD ( 1) C 3- H 4 ( 59.60%) 0.7720* C 3 s( 30.91%)p 2.23( 68.98%)d 0.00( 0.11%) 0.0000 0.5559 0.0030 -0.0019 0.0000 0.0000 -0.7151 -0.0140 0.4220 -0.0114 0.0000 0.0000 -0.0230 -0.0243 0.0022 ( 40.40%) 0.6356* H 4 s(100.00%) 1.0000 -0.0022 11. (0.99477) BD ( 1) C 3- H 5 ( 59.36%) 0.7704* C 3 s( 30.56%)p 2.27( 69.33%)d 0.00( 0.11%) 0.0000 0.5528 0.0057 -0.0009 0.0000 0.0000 -0.0594 -0.0209 -0.8302 -0.0080 0.0000 0.0000 0.0016 -0.0067 0.0328 ( 40.64%) 0.6375* H 5 s(100.00%) 1.0000 -0.0009 ---------------- non-Lewis ---------------------------------------------------- 12. (0.20543) LV ( 1) C 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0165 0.0000 0.0000 0.0000 0.0000 0.0321 0.0139 0.0000 0.0000 0.0000 13. (0.00475) BD*( 1) C 1- C 2 ( 52.69%) 0.7259* C 1 s( 38.42%)p 1.60( 61.48%)d 0.00( 0.10%) 0.0000 0.6196 -0.0184 -0.0001 0.0000 0.0000 -0.6946 -0.0270 0.3620 0.0230 0.0000 0.0000 -0.0181 -0.0254 0.0000 ( 47.31%) -0.6878* C 2 s( 36.30%)p 1.75( 63.64%)d 0.00( 0.06%) 0.0000 0.6024 -0.0107 0.0000 0.0000 0.0000 0.7063 0.0279 -0.3697 0.0031 0.0000 0.0000 -0.0171 -0.0182 -0.0018 14. (0.00000) BD*( 2) C 1- C 2 ( 74.15%) 0.8611* C 1 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) ( 25.85%) -0.5085* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 15. (0.00393) BD*( 1) C 1- H 7 ( 40.64%) 0.6375* C 1 s( 30.56%)p 2.27( 69.33%)d 0.00( 0.11%) 0.0000 -0.5528 -0.0057 0.0009 0.0000 0.0000 -0.0594 -0.0209 0.8302 0.0080 0.0000 0.0000 0.0016 0.0067 -0.0328 ( 59.36%) -0.7704* H 7 s(100.00%) -1.0000 0.0009 16. (0.00232) BD*( 1) C 1- H 8 ( 40.40%) 0.6356* C 1 s( 30.91%)p 2.23( 68.98%)d 0.00( 0.11%) 0.0000 -0.5559 -0.0030 0.0019 0.0000 0.0000 -0.7151 -0.0140 -0.4220 0.0114 0.0000 0.0000 -0.0230 0.0243 -0.0022 ( 59.60%) -0.7720* H 8 s(100.00%) -1.0000 0.0022 17. (0.00475) BD*( 1) C 2- C 3 ( 47.31%) 0.6878* C 2 s( 36.30%)p 1.75( 63.64%)d 0.00( 0.06%) 0.0000 -0.6024 0.0107 0.0000 0.0000 0.0000 0.7063 0.0279 0.3697 -0.0031 0.0000 0.0000 -0.0171 0.0182 0.0018 ( 52.69%) -0.7259* C 3 s( 38.42%)p 1.60( 61.48%)d 0.00( 0.10%) 0.0000 -0.6196 0.0184 0.0001 0.0000 0.0000 -0.6946 -0.0270 -0.3620 -0.0230 0.0000 0.0000 -0.0181 0.0254 0.0000 18. (0.00882) BD*( 1) C 2- H 6 ( 37.88%) 0.6155* C 2 s( 27.41%)p 2.65( 72.51%)d 0.00( 0.08%) 0.0000 -0.5230 -0.0231 0.0008 0.0000 0.0000 0.0000 0.0000 -0.8514 0.0144 0.0000 0.0000 0.0000 0.0027 -0.0275 ( 62.12%) -0.7882* H 6 s(100.00%) -1.0000 -0.0026 19. (0.00232) BD*( 1) C 3- H 4 ( 40.40%) 0.6356* C 3 s( 30.91%)p 2.23( 68.98%)d 0.00( 0.11%) 0.0000 -0.5559 -0.0030 0.0019 0.0000 0.0000 0.7151 0.0140 -0.4220 0.0114 0.0000 0.0000 0.0230 0.0243 -0.0022 ( 59.60%) -0.7720* H 4 s(100.00%) -1.0000 0.0022 20. (0.00393) BD*( 1) C 3- H 5 ( 40.64%) 0.6375* C 3 s( 30.56%)p 2.27( 69.33%)d 0.00( 0.11%) 0.0000 -0.5528 -0.0057 0.0009 0.0000 0.0000 0.0594 0.0209 0.8302 0.0080 0.0000 0.0000 -0.0016 0.0067 -0.0328 ( 59.36%) -0.7704* H 5 s(100.00%) -1.0000 0.0009 21. (0.00170) RY ( 1) C 1 s( 0.48%)p99.99( 92.39%)d14.75( 7.12%) 0.0000 -0.0035 0.0666 0.0195 0.0000 0.0000 0.0068 0.5190 0.0108 0.8090 0.0000 0.0000 -0.1427 0.1165 0.1931 22. (0.00015) RY ( 2) C 1 s( 5.86%)p14.94( 87.54%)d 1.13( 6.61%) 0.0000 0.0049 0.2327 -0.0665 0.0000 0.0000 -0.0411 0.7475 0.0308 -0.5603 0.0000 0.0000 0.0216 0.2001 0.1599 23. (0.00001) RY ( 3) C 1 s( 62.08%)p 0.00( 0.17%)d 0.61( 37.74%) 24. (0.00000) RY ( 4) C 1 s( 65.99%)p 0.03( 1.88%)d 0.49( 32.12%) 25. (0.00000) RY ( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 27. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 28. (0.00000) RY ( 8) C 1 s( 51.38%)p 0.08( 4.31%)d 0.86( 44.31%) 29. (0.00000) RY ( 9) C 1 s( 13.03%)p 0.05( 0.65%)d 6.63( 86.32%) 30. (0.00000) RY (10) C 1 s( 1.29%)p10.27( 13.26%)d66.16( 85.45%) 31. (0.00235) RY ( 1) C 2 s( 0.57%)p99.99( 91.53%)d13.96( 7.90%) 0.0000 -0.0035 0.0721 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.9564 0.0000 0.0000 0.0000 0.1352 0.2465 32. (0.00116) RY ( 2) C 2 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0360 0.9910 0.0000 0.0000 0.0000 0.0000 0.1289 0.0000 0.0000 33. (0.00007) RY ( 3) C 2 s( 0.00%)p 1.00( 1.72%)d57.17( 98.28%) 34. (0.00006) RY ( 4) C 2 s( 76.45%)p 0.04( 2.74%)d 0.27( 20.81%) 35. (0.00000) RY ( 5) C 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY ( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 38. (0.00000) RY ( 8) C 2 s( 96.60%)p 0.00( 0.15%)d 0.03( 3.25%) 39. (0.00000) RY ( 9) C 2 s( 2.76%)p 0.39( 1.08%)d34.89( 96.17%) 40. (0.00000) RY (10) C 2 s( 23.62%)p 0.20( 4.65%)d 3.04( 71.73%) 41. (0.00170) RY ( 1) C 3 s( 0.48%)p99.99( 92.39%)d14.75( 7.12%) 0.0000 -0.0035 0.0666 0.0195 0.0000 0.0000 -0.0068 -0.5190 0.0108 0.8090 0.0000 0.0000 0.1427 0.1165 0.1931 42. (0.00015) RY ( 2) C 3 s( 5.86%)p14.94( 87.54%)d 1.13( 6.61%) 0.0000 0.0049 0.2327 -0.0665 0.0000 0.0000 0.0411 -0.7475 0.0308 -0.5603 0.0000 0.0000 -0.0216 0.2001 0.1599 43. (0.00001) RY ( 3) C 3 s( 62.08%)p 0.00( 0.17%)d 0.61( 37.74%) 44. (0.00000) RY ( 4) C 3 s( 51.38%)p 0.08( 4.31%)d 0.86( 44.31%) 45. (0.00000) RY ( 5) C 3 s( 0.00%)p 1.00(100.00%) 46. (0.00000) RY ( 6) C 3 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 47. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 48. (0.00000) RY ( 8) C 3 s( 1.29%)p10.27( 13.26%)d66.16( 85.45%) 49. (0.00000) RY ( 9) C 3 s( 13.03%)p 0.05( 0.65%)d 6.63( 86.32%) 50. (0.00000) RY (10) C 3 s( 65.99%)p 0.03( 1.88%)d 0.49( 32.12%) 51. (0.00028) RY ( 1) H 4 s(100.00%) 0.0022 1.0000 52. (0.00045) RY ( 1) H 5 s(100.00%) 0.0009 1.0000 53. (0.00055) RY ( 1) H 6 s(100.00%) -0.0026 1.0000 54. (0.00045) RY ( 1) H 7 s(100.00%) 0.0009 1.0000 55. (0.00028) RY ( 1) H 8 s(100.00%) 0.0022 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. BD ( 2) C 1- C 2 62.6 270.0 89.5 181.2 88.7 90.5 180.0 89.8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. BD ( 1) C 1- C 2 16. BD*( 1) C 1- H 8 0.32 1.07 0.024 4. BD ( 1) C 1- C 2 17. BD*( 1) C 2- C 3 0.94 1.19 0.042 4. BD ( 1) C 1- C 2 18. BD*( 1) C 2- H 6 0.44 1.06 0.027 4. BD ( 1) C 1- C 2 19. BD*( 1) C 3- H 4 0.65 1.07 0.033 4. BD ( 1) C 1- C 2 41. RY ( 1) C 3 0.90 1.69 0.049 4. BD ( 1) C 1- C 2 53. RY ( 1) H 6 0.27 1.19 0.022 5. BD ( 2) C 1- C 2 12. LV ( 1) C 3 51.18 0.17 0.119 5. BD ( 2) C 1- C 2 14. BD*( 2) C 1- C 2 3.18 0.28 0.038 5. BD ( 2) C 1- C 2 35. RY ( 5) C 2 0.26 0.84 0.019 5. BD ( 2) C 1- C 2 36. RY ( 6) C 2 0.30 2.17 0.032 5. BD ( 2) C 1- C 2 45. RY ( 5) C 3 1.33 0.83 0.042 5. BD ( 2) C 1- C 2 46. RY ( 6) C 3 0.39 2.09 0.036 6. BD ( 1) C 1- H 7 18. BD*( 1) C 2- H 6 1.72 0.95 0.051 6. BD ( 1) C 1- H 7 31. RY ( 1) C 2 0.28 1.66 0.027 6. BD ( 1) C 1- H 7 32. RY ( 2) C 2 0.48 1.20 0.030 7. BD ( 1) C 1- H 8 17. BD*( 1) C 2- C 3 1.93 1.08 0.058 7. BD ( 1) C 1- H 8 31. RY ( 1) C 2 0.64 1.66 0.041 8. BD ( 1) C 2- C 3 13. BD*( 1) C 1- C 2 0.94 1.19 0.042 8. BD ( 1) C 2- C 3 16. BD*( 1) C 1- H 8 0.65 1.07 0.033 8. BD ( 1) C 2- C 3 18. BD*( 1) C 2- H 6 0.44 1.06 0.027 8. BD ( 1) C 2- C 3 19. BD*( 1) C 3- H 4 0.32 1.07 0.024 8. BD ( 1) C 2- C 3 21. RY ( 1) C 1 0.90 1.69 0.049 8. BD ( 1) C 2- C 3 53. RY ( 1) H 6 0.27 1.19 0.022 9. BD ( 1) C 2- H 6 15. BD*( 1) C 1- H 7 1.53 0.96 0.048 9. BD ( 1) C 2- H 6 20. BD*( 1) C 3- H 5 1.53 0.96 0.048 9. BD ( 1) C 2- H 6 21. RY ( 1) C 1 0.46 1.58 0.034 9. BD ( 1) C 2- H 6 41. RY ( 1) C 3 0.46 1.58 0.034 10. BD ( 1) C 3- H 4 13. BD*( 1) C 1- C 2 1.93 1.08 0.058 10. BD ( 1) C 3- H 4 31. RY ( 1) C 2 0.64 1.66 0.041 11. BD ( 1) C 3- H 5 18. BD*( 1) C 2- H 6 1.72 0.95 0.051 11. BD ( 1) C 3- H 5 31. RY ( 1) C 2 0.28 1.66 0.027 11. BD ( 1) C 3- H 5 32. RY ( 2) C 2 0.48 1.20 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H5) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.18067 2. CR ( 1) C 2 1.00000 -10.19376 3. CR ( 1) C 3 1.00000 -10.18067 4. BD ( 1) C 1- C 2 0.99512 -0.58707 17(g),41(v),19(v),18(g) 16(g),53(v) 5. BD ( 2) C 1- C 2 0.79457 -0.22387 12(v),14(g),45(v),46(v) 36(g),35(g) 6. BD ( 1) C 1- H 7 0.99477 -0.47758 18(v),32(v),31(v) 7. BD ( 1) C 1- H 8 0.99519 -0.47891 17(v),31(v) 8. BD ( 1) C 2- C 3 0.99512 -0.58707 13(g),21(v),16(v),18(g) 19(g),53(v) 9. BD ( 1) C 2- H 6 0.98965 -0.47822 15(v),20(v),21(v),41(v) 10. BD ( 1) C 3- H 4 0.99519 -0.47891 13(v),31(v) 11. BD ( 1) C 3- H 5 0.99477 -0.47758 18(v),32(v),31(v) ------ non-Lewis ---------------------------------- 12. LV ( 1) C 3 0.20543 -0.05045 13. BD*( 1) C 1- C 2 0.00475 0.59952 14. BD*( 2) C 1- C 2 0.00000 0.05435 15. BD*( 1) C 1- H 7 0.00393 0.47824 16. BD*( 1) C 1- H 8 0.00232 0.48467 17. BD*( 1) C 2- C 3 0.00475 0.59952 18. BD*( 1) C 2- H 6 0.00882 0.46806 19. BD*( 1) C 3- H 4 0.00232 0.48467 20. BD*( 1) C 3- H 5 0.00393 0.47824 21. RY ( 1) C 1 0.00170 1.10054 22. RY ( 2) C 1 0.00015 0.71703 23. RY ( 3) C 1 0.00001 1.94454 24. RY ( 4) C 1 0.00000 3.30110 25. RY ( 5) C 1 0.00000 0.60584 26. RY ( 6) C 1 0.00000 1.87024 27. RY ( 7) C 1 0.00000 1.75500 28. RY ( 8) C 1 0.00000 1.68373 29. RY ( 9) C 1 0.00000 2.47543 30. RY (10) C 1 0.00000 1.97861 31. RY ( 1) C 2 0.00235 1.18303 32. RY ( 2) C 2 0.00116 0.72293 33. RY ( 3) C 2 0.00007 2.29183 34. RY ( 4) C 2 0.00006 3.04681 35. RY ( 5) C 2 0.00000 0.61825 36. RY ( 6) C 2 0.00000 1.94536 37. RY ( 7) C 2 0.00000 1.77506 38. RY ( 8) C 2 0.00000 1.58660 39. RY ( 9) C 2 0.00000 2.35221 40. RY (10) C 2 0.00000 2.58057 41. RY ( 1) C 3 0.00170 1.10054 42. RY ( 2) C 3 0.00015 0.71703 43. RY ( 3) C 3 0.00001 1.94454 44. RY ( 4) C 3 0.00000 1.68373 45. RY ( 5) C 3 0.00000 0.60588 46. RY ( 6) C 3 0.00000 1.87020 47. RY ( 7) C 3 0.00000 1.75500 48. RY ( 8) C 3 0.00000 1.97861 49. RY ( 9) C 3 0.00000 2.47543 50. RY (10) C 3 0.00000 3.30110 51. RY ( 1) H 4 0.00028 0.61839 52. RY ( 1) H 5 0.00045 0.62870 53. RY ( 1) H 6 0.00055 0.60656 54. RY ( 1) H 7 0.00045 0.62870 55. RY ( 1) H 8 0.00028 0.61839 ------------------------------- Total Lewis 10.75439 ( 97.7672%) Valence non-Lewis 0.23624 ( 2.1476%) Rydberg non-Lewis 0.00937 ( 0.0852%) ------------------------------- Total unit 1 11.00000 (100.0000%) Charge unit 1 0.50000 $CHOOSE ALPHA LONE 3 1 END BOND D 1 2 S 1 7 S 1 8 S 2 3 S 2 6 S 3 4 S 3 5 END END BETA BOND D 1 2 S 1 7 S 1 8 S 2 3 S 2 6 S 3 4 S 3 5 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1144691 words of 99978766 available 7 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 7 bonding pattern(s); 3 were retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Delocalization list threshold set to 0.50 kcal/mol for reference 2 Delocalization list threshold set to 0.90 kcal/mol for reference 3 Reference 1: rho*=0.24561, f(w)=0.97344 converged after 20 iterations Reference 2: rho*=0.24561, f(w)=0.97344 converged after 20 iterations Reference 3: rho*=0.45104, f(w)=0.98691 converged after 14 iterations Multi-ref( 3): D(W)=0.02930, F(W)=0.27594 converged after 118 iterations 1 reference structure has low weight (<35.0% of 37.1%); discarded Multi-ref( 2): D(W)=0.02930, F(W)=0.27594 converged after 221 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 0.24561 0.03927 0.97344 0.97663 0.97663 2 0.50000 0.24561 0.03927 0.97344 0.97663 0.97663 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 1 1 2. C 1 0 2 0 0 1 0 0 3. C 0 2 0 1 1 0 0 0 4. H 0 0 1 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 6. H 0 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 48.22 2* 48.22 C 1- C 2, ( C 2- C 3) 3 0.24 C 1- C 2, ( C 1- H 7), ( C 2- H 6), H 7 4 0.24 C 2- C 3, ( C 2- H 6), ( C 3- H 5), H 5 5 0.24 C 1- C 2, C 1- C 2, ( C 1- H 7), ( C 2- C 3), ( C 2- H 6), H 7 6 0.24 C 1- C 2, ( C 2- H 6), ( C 3- H 5), H 5 7 0.23 C 1- C 2, ( C 1- H 7), ( C 2- H 6), H 6 8 0.23 C 2- C 3, ( C 2- H 6), ( C 3- H 5), H 6 9 0.23 C 1- C 2, C 1- C 2, ( C 1- H 7), ( C 2- C 3), ( C 2- H 6), H 6 10 0.23 C 1- C 2, ( C 2- H 6), ( C 3- H 5), H 6 11 0.21 C 1- C 2, ( C 1- H 8), ( C 2- C 3), C 3 12 0.21 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 13 0.21 C 1- C 2, C 1- C 2, ( C 1- H 8), ( C 2- C 3), ( C 2- C 3), C 3 14 0.21 ( C 3- H 4), C 1 15 0.15 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 16 0.15 C 1- C 2, ( C 1- H 8), ( C 2- C 3), H 8 17 0.15 ( C 3- H 4), H 4 18 0.15 C 1- C 2, C 1- C 2, ( C 1- H 8), ( C 2- C 3), ( C 2- C 3), H 8 19-22 0.25 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0027 0.7535 0.0000 0.0000 0.0000 0.0000 0.4953 0.4964 c --- 0.5791 0.0000 0.0000 0.0000 0.0000 0.4026 0.4011 i --- 0.1744 0.0000 0.0000 0.0000 0.0000 0.0927 0.0953 2. C t 0.7535 0.0012 0.7535 0.0000 0.0000 0.4906 0.0000 0.0000 c 0.5791 --- 0.5791 0.0000 0.0000 0.3717 0.0000 0.0000 i 0.1744 --- 0.1744 0.0000 0.0000 0.1189 0.0000 0.0000 3. C t 0.0000 0.7535 0.0027 0.4964 0.4953 0.0000 0.0000 0.0000 c 0.0000 0.5791 --- 0.4011 0.4026 0.0000 0.0000 0.0000 i 0.0000 0.1744 --- 0.0953 0.0927 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.4964 0.0015 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.4011 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0953 --- 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.4953 0.0000 0.0024 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.4026 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0927 0.0000 --- 0.0000 0.0000 0.0000 6. H t 0.0000 0.4906 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 c 0.0000 0.3717 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.1189 0.0000 0.0000 0.0000 --- 0.0000 0.0000 7. H t 0.4953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 c 0.4026 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0927 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.4964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 c 0.4011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 1.7452 1.3828 0.3624 2. C 1.9975 1.5298 0.4677 3. C 1.7452 1.3828 0.3624 4. H 0.4964 0.4011 0.0953 5. H 0.4953 0.4026 0.0927 6. H 0.4906 0.3717 0.1189 7. H 0.4953 0.4026 0.0927 8. H 0.4964 0.4011 0.0953 Natural Bond Order (total): Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.2554 1.5071 0.0000 0.0000 0.0000 0.0000 0.9905 0.9929 2. C 1.5071 0.0024 1.5071 0.0000 0.0000 0.9811 0.0000 0.0000 3. C 0.0000 1.5071 0.2554 0.9929 0.9905 0.0000 0.0000 0.0000 4. H 0.0000 0.0000 0.9929 0.0028 0.0000 0.0000 0.0000 0.0000 5. H 0.0000 0.0000 0.9905 0.0000 0.0047 0.0000 0.0000 0.0000 6. H 0.0000 0.9811 0.0000 0.0000 0.0000 0.0094 0.0000 0.0000 7. H 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.0000 8. H 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.4905 2.7493 0.7412 2. C 3.9952 3.1066 0.8886 3. C 3.4905 2.7493 0.7412 4. H 0.9929 0.7836 0.2093 5. H 0.9905 0.7871 0.2035 6. H 0.9811 0.7493 0.2318 7. H 0.9905 0.7871 0.2035 8. H 0.9929 0.7836 0.2093 $NRTSTRB STR ! Wgt = 48.22% BOND S 1 2 S 1 7 S 1 8 D 2 3 S 2 6 S 3 4 S 3 5 END END STR ! Wgt = 48.22% BOND D 1 2 S 1 7 S 1 8 S 2 3 S 2 6 S 3 4 S 3 5 END END $END Maximum scratch memory used by NBO was 1291458 words Maximum scratch memory used by G09NBO was 29913 words Read Unf file /scratch/webmo-13362/112113/Gau-671.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C3H5 allyl radical C2v NAtoms= 8 NBasis= 55 NBsUse= 55 ICharg= 0 Multip= 2 NE= 23 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 8 LenBuf= 4000 N= 8 0 0 0 0 Recovered energy= -117.260354138 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\UB3LYP\6-31G(d)\C3H5(2)\BESSELMAN\24-Apr-2017 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C3H5 allyl radical C2v\\0,2\C\C,1,1.386061127\C,2,1.386061127,1,125. 1042539\H,3,1.084943048,2,121.6505274,1,180.,0\H,3,1.086936207,2,121.1 130895,1,0.,0\H,2,1.090595,1,117.4478731,3,180.,0\H,1,1.086936207,2,12 1.1130895,3,0.,0\H,1,1.084943048,2,121.6505274,3,180.,0\\Version=EM64L -G09RevD.01\State=2-A2\HF=-117.2603541\S2=0.781799\S2-1=0.\S2A=0.75019 4\RMSD=4.194e-09\Dipole=-0.0268231,0.,0.0139322\Quadrupole=1.0281588,- 1.9853383,0.9571795,0.,-0.0504887,0.\PG=C02V [C2(C1H1),SGV(C2H4)]\\@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 0 minutes 23.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:36:39 2017.