Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124577/Gau-24314.inp" -scrdir="/scratch/webmo-13362/124577/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24315. 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. 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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-May-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; ----------------------------------- C5H5(-1) cyclopentadienyl anion D5h ----------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 5 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.41425 B2 1.41425 B3 1.41425 B4 1.41425 B5 1.09064 B6 1.09064 B7 1.09064 B8 1.09064 B9 1.09064 A1 107.99996 A2 108.00002 A3 108.00002 A4 126.00003 A5 126.00001 A6 125.99997 A7 126.00002 A8 125.99998 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 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 1.414247 3 6 0 1.345030 0.000000 1.851272 4 6 0 2.176302 0.000000 0.707123 5 6 0 1.345028 0.000000 -0.437027 6 1 0 1.682053 0.000000 -1.474283 7 1 0 3.266938 0.000000 0.707122 8 1 0 1.682055 0.000000 2.888529 9 1 0 -0.882342 0.000000 2.055307 10 1 0 -0.882343 0.000000 -0.641059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414247 0.000000 3 C 2.288299 1.414247 0.000000 4 C 2.288299 2.288300 1.414246 0.000000 5 C 1.414247 2.288300 2.288300 1.414247 0.000000 6 H 2.236697 3.342590 3.342590 2.236698 1.090636 7 H 3.342590 3.342590 2.236697 1.090636 2.236697 8 H 3.342590 2.236697 1.090636 2.236697 3.342590 9 H 2.236697 1.090636 2.236698 3.342590 3.342590 10 H 1.090636 2.236697 3.342590 3.342590 2.236697 6 7 8 9 10 6 H 0.000000 7 H 2.696367 0.000000 8 H 4.362812 2.696366 0.000000 9 H 4.362812 4.362812 2.696367 0.000000 10 H 2.696366 4.362812 4.362812 2.696366 0.000000 Stoichiometry C5H5(1-) Framework group D5H[5C2(.CH)] Deg. of freedom 2 Full point group D5H NOp 20 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 1.203030 0.000000 2 6 0 -1.144150 0.371757 0.000000 3 6 0 -0.707123 -0.973272 0.000000 4 6 0 0.707123 -0.973272 0.000000 5 6 0 1.144150 0.371757 0.000000 6 1 0 2.181406 0.708782 0.000000 7 1 0 1.348183 -1.855615 0.000000 8 1 0 -1.348183 -1.855615 0.000000 9 1 0 -2.181406 0.708782 0.000000 10 1 0 0.000000 2.293666 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9173600 8.9173600 4.4586800 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 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 **** 5 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 **** 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 **** 9 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 **** 10 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 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 29 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 148.8152149182 Hartrees. NAtoms= 10 NActive= 10 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 85 RedAO= T EigKep= 1.71D-03 NBF= 36 9 29 11 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 29 11 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: Occupied (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2") (E1") (E1") Virtual (E2") (E2") (A1') (E1') (E1') (E2') (E2') (E1') (E1') (E2') (E2') (A2') (A2") (A1') (E2') (E2') (E1') (E1') (E1") (E1") (A1') (E2") (E2") (E1') (E1') (E2') (E2') (A2') (A1') (E1') (E1') (E2') (E2') (E1') (E1') (A2") (E2") (E2") (E2') (E2') (E1") (E1") (A1') (A1') (E2') (E2') (E1') (E1') (E1") (E1") (E1') (E1') (E2") (E2") (A1") (E2') (E2') (E1') (E1') (E2') (E2') (A2') (A1') (E1') (E1') (E2') (E2') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=8545252. 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(RB3LYP) = -193.500761454 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2") (E1") (E1") Virtual (A1') (E2") (E2") (E1') (E1') (E2') (E2') (E1') (E1') (E2') (E2') (A2') (A1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (E2") (E2") (E1') (E1') (E2') (E2') (A2') (E1') (E1') (A1') (E2') (E2') (E1') (E1') (A2") (E2") (E2") (E2') (E2') (E1") (E1") (A1') (A1') (E2') (E2') (E1') (E1') (E1") (E1") (E1') (E1') (E2") (E2") (A1") (E2') (E2') (E1') (E1') (E2') (E2') (A2') (A1') (E1') (E1') (E2') (E2') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -9.93289 -9.93258 -9.93258 -9.93203 -9.93203 Alpha occ. eigenvalues -- -0.60160 -0.44739 -0.44739 -0.29794 -0.29794 Alpha occ. eigenvalues -- -0.28113 -0.14771 -0.14771 -0.12678 -0.12678 Alpha occ. eigenvalues -- -0.11097 0.04126 0.04126 Alpha virt. eigenvalues -- 0.30331 0.31540 0.31540 0.35849 0.35849 Alpha virt. eigenvalues -- 0.36032 0.36032 0.47674 0.47674 0.57261 Alpha virt. eigenvalues -- 0.57261 0.67916 0.76846 0.78203 0.83404 Alpha virt. eigenvalues -- 0.83404 0.83766 0.83766 0.83908 0.83908 Alpha virt. eigenvalues -- 0.90063 0.90730 0.90730 1.03707 1.03707 Alpha virt. eigenvalues -- 1.06488 1.06488 1.10468 1.15213 1.15213 Alpha virt. eigenvalues -- 1.15336 1.35198 1.35198 1.42009 1.42009 Alpha virt. eigenvalues -- 1.61419 1.63363 1.63363 1.69395 1.69395 Alpha virt. eigenvalues -- 1.79608 1.79608 1.94302 2.08511 2.21456 Alpha virt. eigenvalues -- 2.21456 2.26909 2.26909 2.46030 2.46030 Alpha virt. eigenvalues -- 2.46588 2.46588 2.55303 2.55303 2.76606 Alpha virt. eigenvalues -- 2.84119 2.84119 2.91595 2.91595 3.18903 Alpha virt. eigenvalues -- 3.18903 3.21257 4.31861 4.38187 4.38187 Alpha virt. eigenvalues -- 4.70881 4.70881 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E1')--O (E1')--O (E2')--O (E2')--O Eigenvalues -- -9.93289 -9.93258 -9.93258 -9.93203 -9.93203 1 1 C 1S 0.44383 0.62784 0.00000 0.62811 0.00000 2 2S 0.02161 0.03113 0.00000 0.03167 0.00000 3 2PX 0.00000 0.00000 0.00028 0.00000 -0.00003 4 2PY 0.00019 0.00008 0.00000 -0.00024 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00274 -0.00725 0.00000 -0.01736 0.00000 7 3PX 0.00000 0.00000 -0.00170 0.00000 0.00130 8 3PY -0.00027 0.00077 0.00000 0.00500 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00442 -0.00603 0.00000 -0.00547 0.00000 11 4YY -0.00426 -0.00593 0.00000 -0.00542 0.00000 12 4ZZ -0.00438 -0.00604 0.00000 -0.00583 0.00000 13 4XY 0.00000 0.00000 -0.00009 0.00000 0.00010 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.44383 0.19401 0.59711 -0.50815 -0.36919 17 2S 0.02161 0.00962 0.02960 -0.02562 -0.01862 18 2PX -0.00018 -0.00011 -0.00004 -0.00019 -0.00013 19 2PY 0.00006 -0.00025 0.00011 0.00004 0.00007 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00274 -0.00224 -0.00690 0.01404 0.01020 22 3PX 0.00025 0.00027 -0.00086 0.00408 0.00247 23 3PY -0.00008 0.00162 -0.00027 -0.00052 -0.00191 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00427 -0.00188 -0.00563 0.00436 0.00323 26 4YY -0.00441 -0.00182 -0.00574 0.00446 0.00317 27 4ZZ -0.00438 -0.00187 -0.00574 0.00472 0.00343 28 4XY -0.00006 -0.00008 -0.00001 -0.00003 0.00008 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.44383 -0.50794 0.36904 0.19410 0.59737 32 2S 0.02161 -0.02518 0.01830 0.00979 0.03012 33 2PX -0.00011 0.00017 0.00016 0.00002 0.00014 34 2PY -0.00015 -0.00005 -0.00017 0.00008 0.00018 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00274 0.00587 -0.00426 -0.00536 -0.01651 37 3PX 0.00016 -0.00044 -0.00138 0.00009 -0.00312 38 3PY 0.00022 0.00110 0.00044 -0.00198 -0.00361 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00437 0.00490 -0.00346 -0.00177 -0.00516 41 4YY -0.00431 0.00478 -0.00357 -0.00160 -0.00520 42 4ZZ -0.00438 0.00489 -0.00355 -0.00180 -0.00554 43 4XY 0.00009 -0.00003 0.00006 -0.00002 0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.44383 -0.50794 -0.36904 0.19410 -0.59737 47 2S 0.02161 -0.02518 -0.01830 0.00979 -0.03012 48 2PX 0.00011 -0.00017 0.00016 -0.00002 0.00014 49 2PY -0.00015 -0.00005 0.00017 0.00008 -0.00018 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00274 0.00587 0.00426 -0.00536 0.01651 52 3PX -0.00016 0.00044 -0.00138 -0.00009 -0.00312 53 3PY 0.00022 0.00110 -0.00044 -0.00198 0.00361 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00437 0.00490 0.00346 -0.00177 0.00516 56 4YY -0.00431 0.00478 0.00357 -0.00160 0.00520 57 4ZZ -0.00438 0.00489 0.00355 -0.00180 0.00554 58 4XY -0.00009 0.00003 0.00006 0.00002 0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.44383 0.19401 -0.59711 -0.50815 0.36919 62 2S 0.02161 0.00962 -0.02960 -0.02562 0.01862 63 2PX 0.00018 0.00011 -0.00004 0.00019 -0.00013 64 2PY 0.00006 -0.00025 -0.00011 0.00004 -0.00007 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00274 -0.00224 0.00690 0.01404 -0.01020 67 3PX -0.00025 -0.00027 -0.00086 -0.00408 0.00247 68 3PY -0.00008 0.00162 0.00027 -0.00052 0.00191 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00427 -0.00188 0.00563 0.00436 -0.00323 71 4YY -0.00441 -0.00182 0.00574 0.00446 -0.00317 72 4ZZ -0.00438 -0.00187 0.00574 0.00472 -0.00343 73 4XY 0.00006 0.00008 -0.00001 0.00003 0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00029 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0.00000 0.00066 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 61 5 C 1S -0.00019 0.00000 -0.00006 0.00000 0.00000 62 2S 0.00277 -0.00033 0.00072 0.00000 0.00000 63 2PX 0.00149 -0.00011 0.00050 0.00000 0.00000 64 2PY 0.00037 -0.00060 0.00135 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00042 0.00183 66 3S 0.00149 -0.00056 0.00056 0.00000 0.00000 67 3PX -0.00039 -0.00003 0.00000 0.00000 0.00000 68 3PY -0.00017 -0.00037 0.00016 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00041 0.00148 70 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00003 -0.00005 -0.00005 0.00000 0.00000 72 4ZZ -0.00004 0.00002 -0.00002 0.00000 0.00000 73 4XY -0.00014 -0.00001 -0.00007 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 76 6 H 1S -0.00002 0.00000 0.00004 0.00000 0.00000 77 2S -0.00073 0.00012 0.00022 0.00000 0.00000 78 7 H 1S 0.00233 -0.00077 0.00397 0.00000 0.00000 79 2S 0.00367 -0.00129 0.00117 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 81 2S 0.00032 0.00012 0.00033 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00000 -0.00002 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00004 0.00000 -0.00001 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05119 62 2S -0.01315 0.31931 63 2PX 0.00000 0.00000 0.38851 64 2PY 0.00000 0.00000 0.00000 0.39776 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.37846 66 3S -0.02868 0.19206 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.03613 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.08462 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.17365 70 4XX -0.00160 0.00173 0.00000 0.00000 0.00000 71 4YY -0.00131 -0.00307 0.00000 0.00000 0.00000 72 4ZZ -0.00088 -0.01128 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00194 0.02942 0.08491 0.00896 0.00000 77 2S -0.00151 0.01186 0.07464 0.00788 0.00000 78 7 H 1S 0.00000 -0.00013 0.00000 -0.00054 0.00000 79 2S 0.00021 -0.00300 -0.00025 -0.01263 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00023 0.00021 0.00053 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00023 0.00069 0.00005 0.00000 84 10 H 1S 0.00000 -0.00013 -0.00014 -0.00040 0.00000 85 2S 0.00021 -0.00300 -0.00268 -0.01019 0.00000 66 67 68 69 70 66 3S 0.27854 67 3PX 0.00000 0.05493 68 3PY 0.00000 0.00000 0.06716 69 3PZ 0.00000 0.00000 0.00000 0.25099 70 4XX 0.00385 0.00000 0.00000 0.00000 0.00168 71 4YY -0.00299 0.00000 0.00000 0.00000 -0.00025 72 4ZZ -0.00749 0.00000 0.00000 0.00000 -0.00007 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.03744 0.01830 0.00193 0.00000 0.00566 77 2S 0.04143 0.00868 0.00092 0.00000 0.00726 78 7 H 1S -0.00394 0.00027 -0.00399 0.00000 0.00000 79 2S -0.02406 0.00110 -0.02234 0.00000 -0.00005 80 8 H 1S 0.00017 0.00000 0.00021 0.00000 0.00000 81 2S 0.00351 0.00035 0.00366 0.00000 -0.00002 82 9 H 1S 0.00017 0.00018 0.00003 0.00000 0.00000 83 2S 0.00351 0.00358 0.00042 0.00000 -0.00005 84 10 H 1S -0.00394 -0.00245 -0.00126 0.00000 -0.00002 85 2S -0.02406 -0.01175 -0.00948 0.00000 -0.00064 71 72 73 74 75 71 4YY 0.00099 72 4ZZ 0.00013 0.00096 73 4XY 0.00000 0.00000 0.00123 74 4XZ 0.00000 0.00000 0.00000 0.00028 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00083 76 6 H 1S -0.00115 -0.00077 0.00152 0.00000 0.00000 77 2S -0.00319 -0.00129 0.00045 0.00000 0.00000 78 7 H 1S 0.00004 0.00000 0.00001 0.00000 0.00000 79 2S 0.00016 0.00012 0.00009 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00006 0.00000 0.00001 0.00000 0.00000 85 2S 0.00093 0.00012 -0.00009 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21836 77 2S 0.15268 0.28753 78 7 H 1S 0.00000 -0.00045 0.21836 79 2S -0.00045 -0.00419 0.15268 0.28753 80 8 H 1S 0.00000 0.00000 0.00000 -0.00045 0.21836 81 2S 0.00000 -0.00021 -0.00045 -0.00419 0.15268 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00021 0.00000 -0.00021 -0.00045 84 10 H 1S 0.00000 -0.00045 0.00000 0.00000 0.00000 85 2S -0.00045 -0.00419 0.00000 -0.00021 0.00000 81 82 83 84 85 81 2S 0.28753 82 9 H 1S -0.00045 0.21836 83 2S -0.00419 0.15268 0.28753 84 10 H 1S 0.00000 0.00000 -0.00045 0.21836 85 2S -0.00021 -0.00045 -0.00419 0.15268 0.28753 Gross orbital populations: 1 1 1 C 1S 1.99174 2 2S 0.69410 3 2PX 0.72705 4 2PY 0.70505 5 2PZ 0.64409 6 3S 0.49479 7 3PX 0.22826 8 3PY 0.14797 9 3PZ 0.54595 10 4XX -0.00372 11 4YY 0.01688 12 4ZZ -0.02459 13 4XY 0.01064 14 4XZ 0.00791 15 4YZ 0.00205 16 2 C 1S 1.99174 17 2S 0.69410 18 2PX 0.70715 19 2PY 0.72495 20 2PZ 0.64409 21 3S 0.49479 22 3PX 0.15564 23 3PY 0.22060 24 3PZ 0.54595 25 4XX 0.01444 26 4YY -0.00222 27 4ZZ -0.02459 28 4XY 0.01157 29 4XZ 0.00261 30 4YZ 0.00735 31 3 C 1S 1.99174 32 2S 0.69410 33 2PX 0.71945 34 2PY 0.71265 35 2PZ 0.64409 36 3S 0.49479 37 3PX 0.20052 38 3PY 0.17571 39 3PZ 0.54595 40 4XX 0.00217 41 4YY 0.00854 42 4ZZ -0.02459 43 4XY 0.01308 44 4XZ 0.00589 45 4YZ 0.00408 46 4 C 1S 1.99174 47 2S 0.69410 48 2PX 0.71945 49 2PY 0.71265 50 2PZ 0.64409 51 3S 0.49479 52 3PX 0.20052 53 3PY 0.17571 54 3PZ 0.54595 55 4XX 0.00217 56 4YY 0.00854 57 4ZZ -0.02459 58 4XY 0.01308 59 4XZ 0.00589 60 4YZ 0.00408 61 5 C 1S 1.99174 62 2S 0.69410 63 2PX 0.70715 64 2PY 0.72495 65 2PZ 0.64409 66 3S 0.49479 67 3PX 0.15564 68 3PY 0.22060 69 3PZ 0.54595 70 4XX 0.01444 71 4YY -0.00222 72 4ZZ -0.02459 73 4XY 0.01157 74 4XZ 0.00261 75 4YZ 0.00735 76 6 H 1S 0.53861 77 2S 0.47323 78 7 H 1S 0.53861 79 2S 0.47323 80 8 H 1S 0.53861 81 2S 0.47323 82 9 H 1S 0.53861 83 2S 0.47323 84 10 H 1S 0.53861 85 2S 0.47323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035608 0.518082 -0.047419 -0.047419 0.518082 -0.068899 2 C 0.518082 5.035608 0.518082 -0.047419 -0.047419 0.008803 3 C -0.047419 0.518082 5.035608 0.518082 -0.047419 0.008803 4 C -0.047419 -0.047419 0.518082 5.035608 0.518082 -0.068899 5 C 0.518082 -0.047419 -0.047419 0.518082 5.035608 0.331417 6 H -0.068899 0.008803 0.008803 -0.068899 0.331417 0.811245 7 H 0.008803 0.008803 -0.068899 0.331417 -0.068899 -0.005097 8 H 0.008803 -0.068899 0.331417 -0.068899 0.008803 -0.000218 9 H -0.068899 0.331417 -0.068899 0.008803 0.008803 -0.000218 10 H 0.331417 -0.068899 0.008803 0.008803 -0.068899 -0.005097 7 8 9 10 1 C 0.008803 0.008803 -0.068899 0.331417 2 C 0.008803 -0.068899 0.331417 -0.068899 3 C -0.068899 0.331417 -0.068899 0.008803 4 C 0.331417 -0.068899 0.008803 0.008803 5 C -0.068899 0.008803 0.008803 -0.068899 6 H -0.005097 -0.000218 -0.000218 -0.005097 7 H 0.811245 -0.005097 -0.000218 -0.000218 8 H -0.005097 0.811245 -0.005097 -0.000218 9 H -0.000218 -0.005097 0.811245 -0.005097 10 H -0.000218 -0.000218 -0.005097 0.811245 Mulliken charges: 1 1 C -0.188160 2 C -0.188160 3 C -0.188160 4 C -0.188160 5 C -0.188160 6 H -0.011840 7 H -0.011840 8 H -0.011840 9 H -0.011840 10 H -0.011840 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200000 2 C -0.200000 3 C -0.200000 4 C -0.200000 5 C -0.200000 Electronic spatial extent (au): = 330.5507 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6251 YY= -36.6251 ZZ= -36.4582 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0556 YY= -0.0556 ZZ= 0.1112 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -232.9774 YYYY= -232.9774 ZZZZ= -40.3756 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6591 XXZZ= -48.2949 YYZZ= -48.2949 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.488152149182D+02 E-N=-7.540723193176D+02 KE= 1.916719581857D+02 Symmetry A1 KE= 1.109525718686D+02 Symmetry A2 KE= 2.248092179913D+00 Symmetry B1 KE= 7.440850422784D+01 Symmetry B2 KE= 4.062789909330D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -9.932894 15.872562 2 (E1')--O -9.932575 15.878539 3 (E1')--O -9.932575 15.878539 4 (E2')--O -9.932034 15.888986 5 (E2')--O -9.932034 15.888986 6 (A1')--O -0.601605 1.464318 7 (E1')--O -0.447394 1.514591 8 (E1')--O -0.447394 1.514591 9 (E2')--O -0.297944 1.282168 10 (E2')--O -0.297944 1.282168 11 (A1')--O -0.281132 0.935154 12 (E1')--O -0.147708 1.299726 13 (E1')--O -0.147708 1.299726 14 (E2')--O -0.126781 1.340241 15 (E2')--O -0.126781 1.340241 16 (A2")--O -0.110970 0.907349 17 (E1")--O 0.041259 1.124046 18 (E1")--O 0.041259 1.124046 19 (A1')--V 0.303312 0.917615 20 (E2")--V 0.315404 1.367515 21 (E2")--V 0.315404 1.367515 22 (E1')--V 0.358489 0.970981 23 (E1')--V 0.358489 0.970981 24 (E2')--V 0.360323 1.104501 25 (E2')--V 0.360323 1.104501 26 (E1')--V 0.476745 1.357397 27 (E1')--V 0.476745 1.357397 28 (E2')--V 0.572608 1.406216 29 (E2')--V 0.572608 1.406216 30 (A2')--V 0.679158 1.589017 31 (A1')--V 0.768464 1.504934 32 (A2")--V 0.782034 2.052879 33 (E1")--V 0.834044 2.093133 34 (E1")--V 0.834044 2.093133 35 (E1')--V 0.837663 2.217205 36 (E1')--V 0.837663 2.217205 37 (E2')--V 0.839076 2.708032 38 (E2')--V 0.839076 2.708032 39 (A1')--V 0.900629 1.721273 40 (E2")--V 0.907299 2.304793 41 (E2")--V 0.907299 2.304793 42 (E1')--V 1.037070 2.546990 43 (E1')--V 1.037070 2.546990 44 (E2')--V 1.064875 2.973535 45 (E2')--V 1.064875 2.973535 46 (A2')--V 1.104681 2.944159 47 (E1')--V 1.152127 2.294714 48 (E1')--V 1.152127 2.294714 49 (A1')--V 1.153361 2.637266 50 (E2')--V 1.351977 2.337513 51 (E2')--V 1.351977 2.337513 52 (E1')--V 1.420091 2.182273 53 (E1')--V 1.420091 2.182273 54 (A2")--V 1.614191 2.507118 55 (E2")--V 1.633630 2.505527 56 (E2")--V 1.633630 2.505527 57 (E2')--V 1.693948 2.504187 58 (E2')--V 1.693948 2.504187 59 (E1")--V 1.796079 2.731594 60 (E1")--V 1.796079 2.731594 61 (A1')--V 1.943017 3.057338 62 (A1')--V 2.085112 3.063181 63 (E2')--V 2.214561 3.505810 64 (E2')--V 2.214561 3.505810 65 (E1')--V 2.269094 3.570327 66 (E1')--V 2.269094 3.570327 67 (E1")--V 2.460301 3.408925 68 (E1")--V 2.460301 3.408925 69 (E1')--V 2.465875 3.569132 70 (E1')--V 2.465875 3.569132 71 (E2")--V 2.553032 3.520580 72 (E2")--V 2.553032 3.520580 73 (A1")--V 2.766057 3.746349 74 (E2')--V 2.841185 4.256270 75 (E2')--V 2.841185 4.256270 76 (E1')--V 2.915945 4.493928 77 (E1')--V 2.915945 4.493928 78 (E2')--V 3.189026 4.444004 79 (E2')--V 3.189026 4.444004 80 (A2')--V 3.212573 4.885279 81 (A1')--V 4.318607 10.179515 82 (E1')--V 4.381869 10.146223 83 (E1')--V 4.381869 10.146223 84 (E2')--V 4.708807 10.188063 85 (E2')--V 4.708807 10.188063 Total kinetic energy from orbitals= 1.916719581857D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124577/Gau-24315.EIn" output file "/scratch/webmo-13362/124577/Gau-24315.EOu" message file "/scratch/webmo-13362/124577/Gau-24315.EMs" fchk file "/scratch/webmo-13362/124577/Gau-24315.EFC" mat. el file "/scratch/webmo-13362/124577/Gau-24315.EUF" Writing Wrt12E file "/scratch/webmo-13362/124577/Gau-24315.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 3655 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 ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA 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 ALPHA FOCK MATRIX from file 10536 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: C5H5(-1) cyclopentadienyl anion D5h NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -9.93240 2 C 1 s Val( 2s) 0.95273 0.15460 3 C 1 s Ryd( 3s) 0.00033 1.22209 4 C 1 s Ryd( 4s) 0.00006 4.48843 5 C 1 px Val( 2p) 1.05667 0.23165 6 C 1 px Ryd( 3p) 0.00365 0.88156 7 C 1 py Val( 2p) 1.15679 0.21129 8 C 1 py Ryd( 3p) 0.00361 1.27611 9 C 1 pz Val( 2p) 1.19646 0.13765 10 C 1 pz Ryd( 3p) 0.00249 0.84386 11 C 1 dxy Ryd( 3d) 0.00074 2.64324 12 C 1 dxz Ryd( 3d) 0.00071 2.16801 13 C 1 dyz Ryd( 3d) 0.00029 2.07584 14 C 1 dx2y2 Ryd( 3d) 0.00107 2.51281 15 C 1 dz2 Ryd( 3d) 0.00076 2.48090 16 C 2 s Cor( 1s) 2.00000 -9.93240 17 C 2 s Val( 2s) 0.95277 0.15460 18 C 2 s Ryd( 3s) 0.00034 1.22176 19 C 2 s Ryd( 4s) 0.00007 4.48757 20 C 2 px Val( 2p) 1.14748 0.21300 21 C 2 px Ryd( 3p) 0.00356 1.23994 22 C 2 py Val( 2p) 1.06618 0.22978 23 C 2 py Ryd( 3p) 0.00355 0.92262 24 C 2 pz Val( 2p) 1.19648 0.13766 25 C 2 pz Ryd( 3p) 0.00250 0.84377 26 C 2 dxy Ryd( 3d) 0.00084 2.60019 27 C 2 dxz Ryd( 3d) 0.00033 2.08571 28 C 2 dyz Ryd( 3d) 0.00067 2.16029 29 C 2 dx2y2 Ryd( 3d) 0.00095 2.55829 30 C 2 dz2 Ryd( 3d) 0.00076 2.48202 31 C 3 s Cor( 1s) 2.00000 -9.93240 32 C 3 s Val( 2s) 0.95282 0.15461 33 C 3 s Ryd( 3s) 0.00034 1.22233 34 C 3 s Ryd( 4s) 0.00006 4.48547 35 C 3 px Val( 2p) 1.09135 0.22458 36 C 3 px Ryd( 3p) 0.00342 1.02524 37 C 3 py Val( 2p) 1.12260 0.21798 38 C 3 py Ryd( 3p) 0.00345 1.14521 39 C 3 pz Val( 2p) 1.19651 0.13767 40 C 3 pz Ryd( 3p) 0.00252 0.84367 41 C 3 dxy Ryd( 3d) 0.00104 2.52481 42 C 3 dxz Ryd( 3d) 0.00057 2.13696 43 C 3 dyz Ryd( 3d) 0.00044 2.10828 44 C 3 dx2y2 Ryd( 3d) 0.00075 2.63188 45 C 3 dz2 Ryd( 3d) 0.00076 2.48112 46 C 4 s Cor( 1s) 2.00000 -9.93240 47 C 4 s Val( 2s) 0.95282 0.15461 48 C 4 s Ryd( 3s) 0.00034 1.22233 49 C 4 s Ryd( 4s) 0.00006 4.48547 50 C 4 px Val( 2p) 1.09135 0.22458 51 C 4 px Ryd( 3p) 0.00342 1.02524 52 C 4 py Val( 2p) 1.12260 0.21798 53 C 4 py Ryd( 3p) 0.00345 1.14521 54 C 4 pz Val( 2p) 1.19651 0.13767 55 C 4 pz Ryd( 3p) 0.00252 0.84367 56 C 4 dxy Ryd( 3d) 0.00104 2.52481 57 C 4 dxz Ryd( 3d) 0.00057 2.13696 58 C 4 dyz Ryd( 3d) 0.00044 2.10828 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.63188 60 C 4 dz2 Ryd( 3d) 0.00076 2.48112 61 C 5 s Cor( 1s) 2.00000 -9.93240 62 C 5 s Val( 2s) 0.95277 0.15460 63 C 5 s Ryd( 3s) 0.00034 1.22176 64 C 5 s Ryd( 4s) 0.00007 4.48757 65 C 5 px Val( 2p) 1.14748 0.21300 66 C 5 px Ryd( 3p) 0.00356 1.23994 67 C 5 py Val( 2p) 1.06618 0.22978 68 C 5 py Ryd( 3p) 0.00355 0.92262 69 C 5 pz Val( 2p) 1.19648 0.13766 70 C 5 pz Ryd( 3p) 0.00250 0.84377 71 C 5 dxy Ryd( 3d) 0.00084 2.60019 72 C 5 dxz Ryd( 3d) 0.00033 2.08571 73 C 5 dyz Ryd( 3d) 0.00067 2.16029 74 C 5 dx2y2 Ryd( 3d) 0.00095 2.55829 75 C 5 dz2 Ryd( 3d) 0.00076 2.48202 76 H 6 s Val( 1s) 0.82226 0.28757 77 H 6 s Ryd( 2s) 0.00124 0.77260 78 H 7 s Val( 1s) 0.82216 0.28832 79 H 7 s Ryd( 2s) 0.00124 0.77156 80 H 8 s Val( 1s) 0.82216 0.28832 81 H 8 s Ryd( 2s) 0.00124 0.77156 82 H 9 s Val( 1s) 0.82226 0.28757 83 H 9 s Ryd( 2s) 0.00124 0.77260 84 H 10 s Val( 1s) 0.82232 0.28711 85 H 10 s Ryd( 2s) 0.00124 0.77327 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.37636 2.00000 4.36265 0.01371 6.37636 C 2 -0.37650 2.00000 4.36292 0.01358 6.37650 C 3 -0.37664 2.00000 4.36328 0.01336 6.37664 C 4 -0.37664 2.00000 4.36328 0.01336 6.37664 C 5 -0.37650 2.00000 4.36292 0.01358 6.37650 H 6 0.17650 0.00000 0.82226 0.00124 0.82350 H 7 0.17660 0.00000 0.82216 0.00124 0.82340 H 8 0.17660 0.00000 0.82216 0.00124 0.82340 H 9 0.17650 0.00000 0.82226 0.00124 0.82350 H 10 0.17644 0.00000 0.82232 0.00124 0.82356 ==================================================================== * Total * -1.00000 9.99999 25.92621 0.07380 36.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 25.92621 ( 99.7162% of 26) Natural Minimal Basis 35.92620 ( 99.7950% of 36) Natural Rydberg Basis 0.07380 ( 0.2050% of 36) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.95)2p( 3.41)3p( 0.01) C 2 [core]2s( 0.95)2p( 3.41)3p( 0.01) C 3 [core]2s( 0.95)2p( 3.41)3p( 0.01) C 4 [core]2s( 0.95)2p( 3.41)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.41)3p( 0.01) H 6 1s( 0.82) H 7 1s( 0.82) H 8 1s( 0.82) H 9 1s( 0.82) H 10 1s( 0.82) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.43204 2.56796 5 10 0 3 3 2 2 2 1.84 34.72469 1.27531 5 12 0 1 1 2 3 2 1.44 34.72469 1.27531 5 12 0 1 1 2 4 2 1.84 34.72469 1.27531 5 12 0 1 1 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 24.72470 ( 95.095% of 26) ================== ============================= Total Lewis 34.72469 ( 96.457% of 36) ----------------------------------------------------- Valence non-Lewis 1.23358 ( 3.427% of 36) Rydberg non-Lewis 0.04173 ( 0.116% of 36) ================== ============================= Total non-Lewis 1.27531 ( 3.543% of 36) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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. (2.00000) 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. (2.00000) 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. (2.00000) CR ( 1) C 4 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 5. (2.00000) CR ( 1) C 5 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 6. (1.19794) LP ( 1) C 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0332 0.0000 0.0000 -0.0118 0.0000 0.0000 7. (1.97816) BD ( 1) C 1- C 2 ( 49.98%) 0.7070* C 1 s( 34.95%)p 1.86( 64.99%)d 0.00( 0.06%) 0.0000 0.5912 -0.0044 -0.0022 -0.7061 -0.0333 -0.3870 0.0203 0.0000 0.0000 0.0179 0.0000 0.0000 0.0051 -0.0168 ( 50.02%) 0.7072* C 2 s( 34.97%)p 1.86( 64.97%)d 0.00( 0.06%) 0.0000 0.5913 -0.0058 -0.0022 0.5863 -0.0063 0.5517 0.0388 0.0000 0.0000 0.0173 0.0000 0.0000 0.0062 -0.0167 8. (1.97816) BD ( 1) C 1- C 5 ( 49.98%) 0.7070* C 1 s( 34.95%)p 1.86( 64.99%)d 0.00( 0.06%) 0.0000 0.5912 -0.0044 -0.0022 0.7061 0.0333 -0.3870 0.0203 0.0000 0.0000 -0.0179 0.0000 0.0000 0.0051 -0.0168 ( 50.02%) 0.7072* C 5 s( 34.97%)p 1.86( 64.97%)d 0.00( 0.06%) 0.0000 0.5913 -0.0058 -0.0022 -0.5863 0.0063 0.5517 0.0388 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0062 -0.0167 9. (1.98972) BD ( 1) C 1- H 10 ( 59.11%) 0.7688* C 1 s( 29.96%)p 2.34( 69.97%)d 0.00( 0.08%) 0.0000 0.5473 0.0066 0.0038 0.0000 0.0000 0.8365 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.0150 ( 40.89%) 0.6394* H 10 s(100.00%) 1.0000 0.0009 10. (1.97801) BD ( 1) C 2- C 3 ( 49.97%) 0.7069* C 2 s( 34.94%)p 1.86( 65.00%)d 0.00( 0.06%) 0.0000 0.5911 -0.0029 -0.0022 0.1497 -0.0309 -0.7912 -0.0247 0.0000 0.0000 -0.0113 0.0000 0.0000 -0.0146 -0.0167 ( 50.03%) 0.7073* C 3 s( 34.97%)p 1.86( 64.97%)d 0.00( 0.06%) 0.0000 0.5913 -0.0052 -0.0021 -0.3436 -0.0393 0.7281 0.0063 0.0000 0.0000 -0.0103 0.0000 0.0000 -0.0151 -0.0168 11. (1.84435) BD ( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0268 0.0000 0.0094 -0.0160 0.0000 0.0000 ( 50.00%) 0.7071* 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 0.0000 0.0000 0.0000 0.9995 -0.0268 0.0000 -0.0018 0.0185 0.0000 0.0000 12. (1.98961) BD ( 1) C 2- H 9 ( 59.11%) 0.7688* C 2 s( 29.96%)p 2.34( 69.97%)d 0.00( 0.08%) 0.0000 0.5473 0.0066 0.0038 -0.7955 -0.0029 0.2586 0.0004 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0190 -0.0149 ( 40.89%) 0.6394* H 9 s(100.00%) 1.0000 0.0009 13. (1.97792) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 34.95%)p 1.86( 64.99%)d 0.00( 0.06%) 0.0000 0.5912 -0.0034 -0.0021 0.7987 0.0159 -0.1020 -0.0366 0.0000 0.0000 0.0005 0.0000 0.0000 0.0183 -0.0168 ( 50.00%) 0.7071* C 4 s( 34.95%)p 1.86( 64.99%)d 0.00( 0.06%) 0.0000 0.5912 -0.0034 -0.0021 -0.7987 -0.0159 -0.1020 -0.0366 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0183 -0.0168 14. (1.98942) BD ( 1) C 3- H 8 ( 59.11%) 0.7688* C 3 s( 29.96%)p 2.34( 69.97%)d 0.00( 0.08%) 0.0000 0.5473 0.0065 0.0037 -0.4917 -0.0005 -0.6767 -0.0013 0.0000 0.0000 0.0222 0.0000 0.0000 -0.0073 -0.0149 ( 40.89%) 0.6395* H 8 s(100.00%) 1.0000 0.0009 15. (1.97801) BD ( 1) C 4- C 5 ( 50.03%) 0.7073* C 4 s( 34.97%)p 1.86( 64.97%)d 0.00( 0.06%) 0.0000 0.5913 -0.0052 -0.0021 0.3436 0.0393 0.7281 0.0063 0.0000 0.0000 0.0103 0.0000 0.0000 -0.0151 -0.0168 ( 49.97%) 0.7069* C 5 s( 34.94%)p 1.86( 65.00%)d 0.00( 0.06%) 0.0000 0.5911 -0.0029 -0.0022 -0.1497 0.0309 -0.7912 -0.0247 0.0000 0.0000 0.0113 0.0000 0.0000 -0.0146 -0.0167 16. (1.84435) BD ( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0268 0.0000 0.0018 0.0185 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0268 0.0000 -0.0094 -0.0160 0.0000 0.0000 17. (1.98942) BD ( 1) C 4- H 7 ( 59.11%) 0.7688* C 4 s( 29.96%)p 2.34( 69.97%)d 0.00( 0.08%) 0.0000 0.5473 0.0065 0.0037 0.4917 0.0005 -0.6767 -0.0013 0.0000 0.0000 -0.0222 0.0000 0.0000 -0.0073 -0.0149 ( 40.89%) 0.6395* H 7 s(100.00%) 1.0000 0.0009 18. (1.98961) BD ( 1) C 5- H 6 ( 59.11%) 0.7688* C 5 s( 29.96%)p 2.34( 69.97%)d 0.00( 0.08%) 0.0000 0.5473 0.0066 0.0038 0.7955 0.0029 0.2586 0.0004 0.0000 0.0000 0.0137 0.0000 0.0000 0.0190 -0.0149 ( 40.89%) 0.6394* H 6 s(100.00%) 1.0000 0.0009 ---------------- non-Lewis ---------------------------------------------------- 19. (0.01153) BD*( 1) C 1- C 2 ( 50.02%) 0.7072* C 1 s( 34.95%)p 1.86( 64.99%)d 0.00( 0.06%) 0.0000 0.5912 -0.0044 -0.0022 -0.7061 -0.0333 -0.3870 0.0203 0.0000 0.0000 0.0179 0.0000 0.0000 0.0051 -0.0168 ( 49.98%) -0.7070* C 2 s( 34.97%)p 1.86( 64.97%)d 0.00( 0.06%) 0.0000 0.5913 -0.0058 -0.0022 0.5863 -0.0063 0.5517 0.0388 0.0000 0.0000 0.0173 0.0000 0.0000 0.0062 -0.0167 20. (0.01153) BD*( 1) C 1- C 5 ( 50.02%) 0.7072* C 1 s( 34.95%)p 1.86( 64.99%)d 0.00( 0.06%) 0.0000 0.5912 -0.0044 -0.0022 0.7061 0.0333 -0.3870 0.0203 0.0000 0.0000 -0.0179 0.0000 0.0000 0.0051 -0.0168 ( 49.98%) -0.7070* C 5 s( 34.97%)p 1.86( 64.97%)d 0.00( 0.06%) 0.0000 0.5913 -0.0058 -0.0022 -0.5863 0.0063 0.5517 0.0388 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0062 -0.0167 21. (0.01478) BD*( 1) C 1- H 10 ( 40.89%) 0.6394* C 1 s( 29.96%)p 2.34( 69.97%)d 0.00( 0.08%) 0.0000 -0.5473 -0.0066 -0.0038 0.0000 0.0000 -0.8365 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0233 0.0150 ( 59.11%) -0.7688* H 10 s(100.00%) -1.0000 -0.0009 22. (0.01151) BD*( 1) C 2- C 3 ( 50.03%) 0.7073* C 2 s( 34.94%)p 1.86( 65.00%)d 0.00( 0.06%) 0.0000 0.5911 -0.0029 -0.0022 0.1497 -0.0309 -0.7912 -0.0247 0.0000 0.0000 -0.0113 0.0000 0.0000 -0.0146 -0.0167 ( 49.97%) -0.7069* C 3 s( 34.97%)p 1.86( 64.97%)d 0.00( 0.06%) 0.0000 0.5913 -0.0052 -0.0021 -0.3436 -0.0393 0.7281 0.0063 0.0000 0.0000 -0.0103 0.0000 0.0000 -0.0151 -0.0168 23. (0.55116) BD*( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0268 0.0000 0.0094 -0.0160 0.0000 0.0000 ( 50.00%) -0.7071* 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 0.0000 0.0000 0.0000 0.9995 -0.0268 0.0000 -0.0018 0.0185 0.0000 0.0000 24. (0.01475) BD*( 1) C 2- H 9 ( 40.89%) 0.6394* C 2 s( 29.96%)p 2.34( 69.97%)d 0.00( 0.08%) 0.0000 -0.5473 -0.0066 -0.0038 0.7955 0.0029 -0.2586 -0.0004 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0190 0.0149 ( 59.11%) -0.7688* H 9 s(100.00%) -1.0000 -0.0009 25. (0.01150) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 34.95%)p 1.86( 64.99%)d 0.00( 0.06%) 0.0000 0.5912 -0.0034 -0.0021 0.7987 0.0159 -0.1020 -0.0366 0.0000 0.0000 0.0005 0.0000 0.0000 0.0183 -0.0168 ( 50.00%) -0.7071* C 4 s( 34.95%)p 1.86( 64.99%)d 0.00( 0.06%) 0.0000 0.5912 -0.0034 -0.0021 -0.7987 -0.0159 -0.1020 -0.0366 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0183 -0.0168 26. (0.01470) BD*( 1) C 3- H 8 ( 40.89%) 0.6395* C 3 s( 29.96%)p 2.34( 69.97%)d 0.00( 0.08%) 0.0000 -0.5473 -0.0065 -0.0037 0.4917 0.0005 0.6767 0.0013 0.0000 0.0000 -0.0222 0.0000 0.0000 0.0073 0.0149 ( 59.11%) -0.7688* H 8 s(100.00%) -1.0000 -0.0009 27. (0.01151) BD*( 1) C 4- C 5 ( 49.97%) 0.7069* C 4 s( 34.97%)p 1.86( 64.97%)d 0.00( 0.06%) 0.0000 -0.5913 0.0052 0.0021 -0.3436 -0.0393 -0.7281 -0.0063 0.0000 0.0000 -0.0103 0.0000 0.0000 0.0151 0.0168 ( 50.03%) -0.7073* C 5 s( 34.94%)p 1.86( 65.00%)d 0.00( 0.06%) 0.0000 -0.5911 0.0029 0.0022 0.1497 -0.0309 0.7912 0.0247 0.0000 0.0000 -0.0113 0.0000 0.0000 0.0146 0.0167 28. (0.55116) BD*( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0268 0.0000 -0.0018 -0.0185 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0268 0.0000 0.0094 0.0160 0.0000 0.0000 29. (0.01470) BD*( 1) C 4- H 7 ( 40.89%) 0.6395* C 4 s( 29.96%)p 2.34( 69.97%)d 0.00( 0.08%) 0.0000 -0.5473 -0.0065 -0.0037 -0.4917 -0.0005 0.6767 0.0013 0.0000 0.0000 0.0222 0.0000 0.0000 0.0073 0.0149 ( 59.11%) -0.7688* H 7 s(100.00%) -1.0000 -0.0009 30. (0.01475) BD*( 1) C 5- H 6 ( 40.89%) 0.6394* C 5 s( 29.96%)p 2.34( 69.97%)d 0.00( 0.08%) 0.0000 -0.5473 -0.0066 -0.0038 -0.7955 -0.0029 -0.2586 -0.0004 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0190 0.0149 ( 59.11%) -0.7688* H 6 s(100.00%) -1.0000 -0.0009 31. (0.00341) RY ( 1) C 1 s( 2.19%)p38.78( 84.87%)d 5.91( 12.94%) 0.0000 -0.0197 0.1466 0.0021 0.0000 0.0000 0.0185 0.9211 0.0000 0.0000 0.0000 0.0000 0.0000 0.3537 0.0653 32. (0.00150) RY ( 2) C 1 s( 0.00%)p 1.00( 98.07%)d 0.02( 1.93%) 0.0000 0.0000 0.0000 0.0000 -0.0431 0.9894 0.0000 0.0000 0.0000 0.0000 0.1389 0.0000 0.0000 0.0000 0.0000 33. (0.00130) RY ( 3) C 1 s( 0.00%)p 1.00( 90.16%)d 0.11( 9.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0278 0.9491 0.0000 0.0000 -0.3137 0.0000 0.0000 34. (0.00071) RY ( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 35. (0.00019) RY ( 5) C 1 s( 95.20%)p 0.03( 3.30%)d 0.02( 1.50%) 0.0000 0.0092 0.9154 -0.3374 0.0000 0.0000 -0.0070 -0.1816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0791 0.0936 36. (0.00005) RY ( 6) C 1 s( 0.00%)p 1.00( 1.99%)d49.19( 98.01%) 37. (0.00003) RY ( 7) C 1 s( 77.07%)p 0.02( 1.48%)d 0.28( 21.45%) 38. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 9.85%)d 9.15( 90.15%) 39. (0.00000) RY ( 9) C 1 s( 21.77%)p 0.41( 8.96%)d 3.18( 69.27%) 40. (0.00000) RY (10) C 1 s( 3.92%)p 0.35( 1.37%)d24.16( 94.71%) 41. (0.00326) RY ( 1) C 2 s( 2.64%)p31.78( 83.95%)d 5.08( 13.41%) 0.0000 -0.0183 0.1615 0.0017 -0.0161 -0.8890 0.0111 0.2210 0.0000 0.0000 0.2199 0.0000 0.0000 -0.2849 0.0674 42. (0.00146) RY ( 2) C 2 s( 0.03%)p99.99( 97.80%)d68.36( 2.16%) 0.0000 0.0019 0.0175 0.0023 0.0164 -0.2495 0.0407 -0.9560 0.0000 0.0000 0.0904 0.0000 0.0000 0.1159 -0.0064 43. (0.00138) RY ( 3) C 2 s( 0.00%)p 1.00( 86.65%)d 0.15( 13.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.9307 0.0000 0.2311 -0.2830 0.0000 0.0000 44. (0.00088) RY ( 4) C 2 s( 0.00%)p 1.00( 3.56%)d27.07( 96.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.1880 0.0000 0.3603 0.9136 0.0000 0.0000 45. (0.00018) RY ( 5) C 2 s( 94.55%)p 0.04( 3.92%)d 0.02( 1.54%) 0.0000 0.0093 0.9091 -0.3447 0.0069 0.1935 -0.0016 -0.0407 0.0000 0.0000 0.0363 0.0000 0.0000 -0.0731 0.0934 46. (0.00005) RY ( 6) C 2 s( 0.05%)p43.48( 2.16%)d99.99( 97.79%) 47. (0.00003) RY ( 7) C 2 s( 73.47%)p 0.02( 1.81%)d 0.34( 24.72%) 48. (0.00000) RY ( 8) C 2 s( 24.00%)p 0.36( 8.61%)d 2.81( 67.40%) 49. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 9.82%)d 9.18( 90.18%) 50. (0.00000) RY (10) C 2 s( 5.40%)p 0.33( 1.81%)d17.17( 92.79%) 51. (0.00301) RY ( 1) C 3 s( 3.47%)p23.67( 82.06%)d 4.18( 14.48%) 0.0000 -0.0164 0.1855 0.0008 -0.0145 -0.4963 -0.0136 -0.7575 0.0000 0.0000 -0.3578 0.0000 0.0000 0.1084 0.0705 52. (0.00140) RY ( 2) C 3 s( 0.01%)p 1.00( 97.91%)d 0.02( 2.08%) 0.0000 0.0011 0.0089 0.0013 -0.0355 0.8220 0.0282 -0.5490 0.0000 0.0000 -0.0173 0.0000 0.0000 -0.1432 -0.0045 53. (0.00139) RY ( 3) C 3 s( 0.00%)p 1.00( 86.24%)d 0.16( 13.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 0.9285 0.0000 0.0087 0.3709 0.0000 0.0000 54. (0.00087) RY ( 4) C 3 s( 0.00%)p 1.00( 4.02%)d23.90( 95.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 0.1997 0.0000 0.8302 -0.5202 0.0000 0.0000 55. (0.00018) RY ( 5) C 3 s( 93.68%)p 0.05( 4.88%)d 0.02( 1.44%) 0.0000 0.0095 0.8992 -0.3580 0.0041 0.1195 0.0063 0.1857 0.0000 0.0000 -0.0660 0.0000 0.0000 0.0317 0.0953 56. (0.00005) RY ( 6) C 3 s( 0.03%)p62.42( 2.12%)d99.99( 97.85%) 57. (0.00003) RY ( 7) C 3 s( 67.83%)p 0.03( 2.32%)d 0.44( 29.84%) 58. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00( 9.78%)d 9.22( 90.22%) 59. (0.00000) RY ( 9) C 3 s( 29.64%)p 0.31( 9.23%)d 2.06( 61.12%) 60. (0.00000) RY (10) C 3 s( 5.46%)p 0.28( 1.55%)d17.02( 92.99%) 61. (0.00301) RY ( 1) C 4 s( 3.47%)p23.67( 82.06%)d 4.18( 14.48%) 0.0000 -0.0164 0.1855 0.0008 0.0145 0.4963 -0.0136 -0.7575 0.0000 0.0000 0.3578 0.0000 0.0000 0.1084 0.0705 62. (0.00140) RY ( 2) C 4 s( 0.01%)p 1.00( 97.91%)d 0.02( 2.08%) 0.0000 0.0011 0.0089 0.0013 0.0355 -0.8220 0.0282 -0.5490 0.0000 0.0000 0.0173 0.0000 0.0000 -0.1432 -0.0045 63. (0.00139) RY ( 3) C 4 s( 0.00%)p 1.00( 86.24%)d 0.16( 13.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 0.9285 0.0000 -0.0087 0.3709 0.0000 0.0000 64. (0.00087) RY ( 4) C 4 s( 0.00%)p 1.00( 4.02%)d23.90( 95.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.1997 0.0000 0.8302 0.5202 0.0000 0.0000 65. (0.00018) RY ( 5) C 4 s( 93.68%)p 0.05( 4.88%)d 0.02( 1.44%) 0.0000 0.0095 0.8992 -0.3580 -0.0041 -0.1195 0.0063 0.1857 0.0000 0.0000 0.0660 0.0000 0.0000 0.0317 0.0953 66. (0.00005) RY ( 6) C 4 s( 0.03%)p62.42( 2.12%)d99.99( 97.85%) 67. (0.00003) RY ( 7) C 4 s( 67.83%)p 0.03( 2.32%)d 0.44( 29.84%) 68. (0.00000) RY ( 8) C 4 s( 0.00%)p 1.00( 9.78%)d 9.22( 90.22%) 69. (0.00000) RY ( 9) C 4 s( 29.64%)p 0.31( 9.23%)d 2.06( 61.12%) 70. (0.00000) RY (10) C 4 s( 5.46%)p 0.28( 1.55%)d17.02( 92.99%) 71. (0.00326) RY ( 1) C 5 s( 2.64%)p31.78( 83.95%)d 5.08( 13.41%) 0.0000 -0.0183 0.1615 0.0017 0.0161 0.8890 0.0111 0.2210 0.0000 0.0000 -0.2199 0.0000 0.0000 -0.2849 0.0674 72. (0.00146) RY ( 2) C 5 s( 0.03%)p99.99( 97.80%)d68.36( 2.16%) 0.0000 0.0019 0.0175 0.0023 -0.0164 0.2495 0.0407 -0.9560 0.0000 0.0000 -0.0904 0.0000 0.0000 0.1159 -0.0064 73. (0.00138) RY ( 3) C 5 s( 0.00%)p 1.00( 86.65%)d 0.15( 13.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.9307 0.0000 -0.2311 -0.2830 0.0000 0.0000 74. (0.00088) RY ( 4) C 5 s( 0.00%)p 1.00( 3.56%)d27.07( 96.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.1880 0.0000 -0.3603 0.9136 0.0000 0.0000 75. (0.00018) RY ( 5) C 5 s( 94.55%)p 0.04( 3.92%)d 0.02( 1.54%) 0.0000 0.0093 0.9091 -0.3447 -0.0069 -0.1935 -0.0016 -0.0407 0.0000 0.0000 -0.0363 0.0000 0.0000 -0.0731 0.0934 76. (0.00005) RY ( 6) C 5 s( 0.05%)p43.48( 2.16%)d99.99( 97.79%) 77. (0.00003) RY ( 7) C 5 s( 73.47%)p 0.02( 1.81%)d 0.34( 24.72%) 78. (0.00000) RY ( 8) C 5 s( 24.00%)p 0.36( 8.61%)d 2.81( 67.40%) 79. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 9.82%)d 9.18( 90.18%) 80. (0.00000) RY (10) C 5 s( 5.40%)p 0.33( 1.81%)d17.17( 92.79%) 81. (0.00124) RY ( 1) H 6 s(100.00%) -0.0009 1.0000 82. (0.00124) RY ( 1) H 7 s(100.00%) -0.0009 1.0000 83. (0.00124) RY ( 1) H 8 s(100.00%) -0.0009 1.0000 84. (0.00124) RY ( 1) H 9 s(100.00%) -0.0009 1.0000 85. (0.00124) RY ( 1) H 10 s(100.00%) -0.0009 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 =============================================================================== 6. LP ( 1) C 1 -- -- 0.3 270.0 -- -- -- -- 7. BD ( 1) C 1- C 2 90.0 216.0 90.0 210.2 5.8 90.0 41.8 5.8 8. BD ( 1) C 1- C 5 90.0 324.0 90.0 329.8 5.8 90.0 138.2 5.8 10. BD ( 1) C 2- C 3 90.0 288.0 90.0 282.2 5.8 90.0 113.8 5.8 11. BD ( 2) C 2- C 3 90.0 288.0 0.7 285.6 89.3 0.7 110.3 89.3 13. BD ( 1) C 3- C 4 90.0 0.0 90.0 354.2 5.8 90.0 185.8 5.8 15. BD ( 1) C 4- C 5 90.0 72.0 90.0 66.2 5.8 90.0 257.8 5.8 16. BD ( 2) C 4- C 5 90.0 72.0 0.7 69.7 89.3 0.7 254.4 89.3 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 3:- C 2-: C 1 50.0/50.0 3.5935 11 6 15 16 6 2. C 4:- C 5-: C 1 50.0/50.0 3.5935 16 6 25 26 6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 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 6. LP ( 1) C 1 23. BD*( 2) C 2- C 3 87.18 0.13 0.096 6. LP ( 1) C 1 28. BD*( 2) C 4- C 5 87.18 0.13 0.096 6. LP ( 1) C 1 33. RY ( 3) C 1 5.05 0.80 0.057 6. LP ( 1) C 1 43. RY ( 3) C 2 2.42 0.85 0.041 6. LP ( 1) C 1 44. RY ( 4) C 2 1.77 1.99 0.053 6. LP ( 1) C 1 73. RY ( 3) C 5 2.42 0.85 0.041 6. LP ( 1) C 1 74. RY ( 4) C 5 1.77 1.99 0.053 7. BD ( 1) C 1- C 2 20. BD*( 1) C 1- C 5 1.61 1.11 0.038 7. BD ( 1) C 1- C 2 21. BD*( 1) C 1- H 10 1.20 0.98 0.031 7. BD ( 1) C 1- C 2 22. BD*( 1) C 2- C 3 1.62 1.11 0.038 7. BD ( 1) C 1- C 2 24. BD*( 1) C 2- H 9 1.23 0.98 0.031 7. BD ( 1) C 1- C 2 26. BD*( 1) C 3- H 8 3.25 0.98 0.050 7. BD ( 1) C 1- C 2 30. BD*( 1) C 5- H 6 3.25 0.98 0.050 7. BD ( 1) C 1- C 2 52. RY ( 2) C 3 0.66 1.22 0.025 7. BD ( 1) C 1- C 2 72. RY ( 2) C 5 0.72 1.22 0.026 7. BD ( 1) C 1- C 2 84. RY ( 1) H 9 0.70 1.08 0.024 7. BD ( 1) C 1- C 2 85. RY ( 1) H 10 0.66 1.08 0.024 8. BD ( 1) C 1- C 5 19. BD*( 1) C 1- C 2 1.61 1.11 0.038 8. BD ( 1) C 1- C 5 21. BD*( 1) C 1- H 10 1.20 0.98 0.031 8. BD ( 1) C 1- C 5 24. BD*( 1) C 2- H 9 3.25 0.98 0.050 8. BD ( 1) C 1- C 5 27. BD*( 1) C 4- C 5 1.62 1.11 0.038 8. BD ( 1) C 1- C 5 29. BD*( 1) C 4- H 7 3.25 0.98 0.050 8. BD ( 1) C 1- C 5 30. BD*( 1) C 5- H 6 1.23 0.98 0.031 8. BD ( 1) C 1- C 5 42. RY ( 2) C 2 0.72 1.22 0.026 8. BD ( 1) C 1- C 5 62. RY ( 2) C 4 0.66 1.22 0.025 8. BD ( 1) C 1- C 5 81. RY ( 1) H 6 0.70 1.08 0.024 8. BD ( 1) C 1- C 5 85. RY ( 1) H 10 0.66 1.08 0.024 9. BD ( 1) C 1- H 10 22. BD*( 1) C 2- C 3 1.43 1.06 0.035 9. BD ( 1) C 1- H 10 27. BD*( 1) C 4- C 5 1.43 1.06 0.035 9. BD ( 1) C 1- H 10 41. RY ( 1) C 2 0.50 1.79 0.027 9. BD ( 1) C 1- H 10 71. RY ( 1) C 5 0.50 1.79 0.027 10. BD ( 1) C 2- C 3 19. BD*( 1) C 1- C 2 1.62 1.11 0.038 10. BD ( 1) C 2- C 3 21. BD*( 1) C 1- H 10 3.26 0.98 0.050 10. BD ( 1) C 2- C 3 24. BD*( 1) C 2- H 9 1.18 0.98 0.030 10. BD ( 1) C 2- C 3 25. BD*( 1) C 3- C 4 1.64 1.11 0.038 10. BD ( 1) C 2- C 3 26. BD*( 1) C 3- H 8 1.22 0.98 0.031 10. BD ( 1) C 2- C 3 29. BD*( 1) C 4- H 7 3.25 0.98 0.050 10. BD ( 1) C 2- C 3 31. RY ( 1) C 1 0.59 1.82 0.029 10. BD ( 1) C 2- C 3 32. RY ( 2) C 1 0.62 1.22 0.025 10. BD ( 1) C 2- C 3 61. RY ( 1) C 4 0.54 1.86 0.028 10. BD ( 1) C 2- C 3 62. RY ( 2) C 4 0.52 1.22 0.023 10. BD ( 1) C 2- C 3 83. RY ( 1) H 8 0.67 1.08 0.024 10. BD ( 1) C 2- C 3 84. RY ( 1) H 9 0.61 1.08 0.023 11. BD ( 2) C 2- C 3 28. BD*( 2) C 4- C 5 21.86 0.26 0.067 11. BD ( 2) C 2- C 3 33. RY ( 3) C 1 1.68 0.93 0.035 11. BD ( 2) C 2- C 3 63. RY ( 3) C 4 1.06 0.99 0.029 11. BD ( 2) C 2- C 3 64. RY ( 4) C 4 0.56 2.11 0.031 12. BD ( 1) C 2- H 9 20. BD*( 1) C 1- C 5 1.46 1.06 0.035 12. BD ( 1) C 2- H 9 25. BD*( 1) C 3- C 4 1.45 1.06 0.035 12. BD ( 1) C 2- H 9 31. RY ( 1) C 1 0.58 1.78 0.029 12. BD ( 1) C 2- H 9 51. RY ( 1) C 3 0.51 1.81 0.027 13. BD ( 1) C 3- C 4 22. BD*( 1) C 2- C 3 1.64 1.11 0.038 13. BD ( 1) C 3- C 4 24. BD*( 1) C 2- H 9 3.26 0.98 0.050 13. BD ( 1) C 3- C 4 26. BD*( 1) C 3- H 8 1.19 0.98 0.031 13. BD ( 1) C 3- C 4 27. BD*( 1) C 4- C 5 1.64 1.11 0.038 13. BD ( 1) C 3- C 4 29. BD*( 1) C 4- H 7 1.19 0.98 0.031 13. BD ( 1) C 3- C 4 30. BD*( 1) C 5- H 6 3.26 0.98 0.050 13. BD ( 1) C 3- C 4 41. RY ( 1) C 2 0.65 1.83 0.031 13. BD ( 1) C 3- C 4 71. RY ( 1) C 5 0.65 1.83 0.031 13. BD ( 1) C 3- C 4 82. RY ( 1) H 7 0.62 1.08 0.023 13. BD ( 1) C 3- C 4 83. RY ( 1) H 8 0.62 1.08 0.023 14. BD ( 1) C 3- H 8 19. BD*( 1) C 1- C 2 1.48 1.06 0.035 14. BD ( 1) C 3- H 8 27. BD*( 1) C 4- C 5 1.47 1.06 0.035 14. BD ( 1) C 3- H 8 41. RY ( 1) C 2 0.64 1.79 0.030 14. BD ( 1) C 3- H 8 61. RY ( 1) C 4 0.59 1.81 0.029 15. BD ( 1) C 4- C 5 20. BD*( 1) C 1- C 5 1.62 1.11 0.038 15. BD ( 1) C 4- C 5 21. BD*( 1) C 1- H 10 3.26 0.98 0.050 15. BD ( 1) C 4- C 5 25. BD*( 1) C 3- C 4 1.64 1.11 0.038 15. BD ( 1) C 4- C 5 26. BD*( 1) C 3- H 8 3.25 0.98 0.050 15. BD ( 1) C 4- C 5 29. BD*( 1) C 4- H 7 1.22 0.98 0.031 15. BD ( 1) C 4- C 5 30. BD*( 1) C 5- H 6 1.18 0.98 0.030 15. BD ( 1) C 4- C 5 31. RY ( 1) C 1 0.59 1.82 0.029 15. BD ( 1) C 4- C 5 32. RY ( 2) C 1 0.62 1.22 0.025 15. BD ( 1) C 4- C 5 51. RY ( 1) C 3 0.54 1.86 0.028 15. BD ( 1) C 4- C 5 52. RY ( 2) C 3 0.52 1.22 0.023 15. BD ( 1) C 4- C 5 81. RY ( 1) H 6 0.61 1.08 0.023 15. BD ( 1) C 4- C 5 82. RY ( 1) H 7 0.67 1.08 0.024 16. BD ( 2) C 4- C 5 23. BD*( 2) C 2- C 3 21.86 0.26 0.067 16. BD ( 2) C 4- C 5 33. RY ( 3) C 1 1.68 0.93 0.035 16. BD ( 2) C 4- C 5 53. RY ( 3) C 3 1.06 0.99 0.029 16. BD ( 2) C 4- C 5 54. RY ( 4) C 3 0.56 2.11 0.031 17. BD ( 1) C 4- H 7 20. BD*( 1) C 1- C 5 1.48 1.06 0.035 17. BD ( 1) C 4- H 7 22. BD*( 1) C 2- C 3 1.47 1.06 0.035 17. BD ( 1) C 4- H 7 51. RY ( 1) C 3 0.59 1.81 0.029 17. BD ( 1) C 4- H 7 71. RY ( 1) C 5 0.64 1.79 0.030 18. BD ( 1) C 5- H 6 19. BD*( 1) C 1- C 2 1.46 1.06 0.035 18. BD ( 1) C 5- H 6 25. BD*( 1) C 3- C 4 1.45 1.06 0.035 18. BD ( 1) C 5- H 6 31. RY ( 1) C 1 0.58 1.78 0.029 18. BD ( 1) C 5- H 6 61. RY ( 1) C 4 0.51 1.81 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H5) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -9.93240 2. CR ( 1) C 2 2.00000 -9.93240 3. CR ( 1) C 3 2.00000 -9.93240 4. CR ( 1) C 4 2.00000 -9.93240 5. CR ( 1) C 5 2.00000 -9.93240 6. LP ( 1) C 1 1.19794 0.13429 23(v),28(v),33(g),43(v) 73(v),44(v),74(v) 7. BD ( 1) C 1- C 2 1.97816 -0.30672 30(v),26(v),22(g),20(g) 24(g),21(g),72(v),84(v) 52(v),85(v) 8. BD ( 1) C 1- C 5 1.97816 -0.30672 24(v),29(v),27(g),19(g) 30(g),21(g),42(v),81(v) 62(v),85(v) 9. BD ( 1) C 1- H 10 1.98972 -0.26068 22(v),27(v),41(v),71(v) 10. BD ( 1) C 2- C 3 1.97801 -0.30660 21(v),29(v),25(g),19(g) 26(g),24(g),83(v),32(v) 84(v),31(v),61(v),62(v) 11. BD ( 2) C 2- C 3 1.84435 0.00525 28(v),33(v),63(v),64(v) 12. BD ( 1) C 2- H 9 1.98961 -0.26057 20(v),25(v),31(v),51(v) 13. BD ( 1) C 3- C 4 1.97792 -0.30652 24(v),30(v),22(g),27(g) 26(g),29(g),41(v),71(v) 82(v),83(v) 14. BD ( 1) C 3- H 8 1.98942 -0.26039 19(v),27(v),41(v),61(v) 15. BD ( 1) C 4- C 5 1.97801 -0.30660 21(v),26(v),25(g),20(g) 29(g),30(g),82(v),32(v) 81(v),31(v),51(v),52(v) 16. BD ( 2) C 4- C 5 1.84435 0.00525 23(v),33(v),53(v),54(v) 17. BD ( 1) C 4- H 7 1.98942 -0.26039 20(v),22(v),71(v),51(v) 18. BD ( 1) C 5- H 6 1.98961 -0.26057 19(v),25(v),31(v),61(v) ------ non-Lewis ---------------------------------- 19. BD*( 1) C 1- C 2 0.01153 0.79896 20. BD*( 1) C 1- C 5 0.01153 0.79896 21. BD*( 1) C 1- H 10 0.01478 0.67047 22. BD*( 1) C 2- C 3 0.01151 0.79883 23. BD*( 2) C 2- C 3 0.55116 0.26559 24. BD*( 1) C 2- H 9 0.01475 0.67115 25. BD*( 1) C 3- C 4 0.01150 0.79876 26. BD*( 1) C 3- H 8 0.01470 0.67224 27. BD*( 1) C 4- C 5 0.01151 0.79883 28. BD*( 2) C 4- C 5 0.55116 0.26559 29. BD*( 1) C 4- H 7 0.01470 0.67224 30. BD*( 1) C 5- H 6 0.01475 0.67115 31. RY ( 1) C 1 0.00341 1.51600 32. RY ( 2) C 1 0.00150 0.90946 33. RY ( 3) C 1 0.00130 0.93904 34. RY ( 4) C 1 0.00071 2.16801 35. RY ( 5) C 1 0.00019 1.51454 36. RY ( 6) C 1 0.00005 2.59977 37. RY ( 7) C 1 0.00003 3.62152 38. RY ( 8) C 1 0.00000 1.98402 39. RY ( 9) C 1 0.00000 2.77004 40. RY (10) C 1 0.00000 2.55661 41. RY ( 1) C 2 0.00326 1.52505 42. RY ( 2) C 2 0.00146 0.91573 43. RY ( 3) C 2 0.00138 0.98604 44. RY ( 4) C 2 0.00088 2.12099 45. RY ( 5) C 2 0.00018 1.51198 46. RY ( 6) C 2 0.00005 2.60033 47. RY ( 7) C 2 0.00003 3.54476 48. RY ( 8) C 2 0.00000 2.81711 49. RY ( 9) C 2 0.00000 1.98499 50. RY (10) C 2 0.00000 2.57997 51. RY ( 1) C 3 0.00301 1.54905 52. RY ( 2) C 3 0.00140 0.91443 53. RY ( 3) C 3 0.00139 0.99176 54. RY ( 4) C 3 0.00087 2.11442 55. RY ( 5) C 3 0.00018 1.51181 56. RY ( 6) C 3 0.00005 2.59836 57. RY ( 7) C 3 0.00003 3.42732 58. RY ( 8) C 3 0.00000 1.98499 59. RY ( 9) C 3 0.00000 2.91504 60. RY (10) C 3 0.00000 2.58214 61. RY ( 1) C 4 0.00301 1.54905 62. RY ( 2) C 4 0.00140 0.91443 63. RY ( 3) C 4 0.00139 0.99176 64. RY ( 4) C 4 0.00087 2.11442 65. RY ( 5) C 4 0.00018 1.51181 66. RY ( 6) C 4 0.00005 2.59836 67. RY ( 7) C 4 0.00003 3.42732 68. RY ( 8) C 4 0.00000 1.98499 69. RY ( 9) C 4 0.00000 2.91504 70. RY (10) C 4 0.00000 2.58214 71. RY ( 1) C 5 0.00326 1.52505 72. RY ( 2) C 5 0.00146 0.91573 73. RY ( 3) C 5 0.00138 0.98604 74. RY ( 4) C 5 0.00088 2.12099 75. RY ( 5) C 5 0.00018 1.51198 76. RY ( 6) C 5 0.00005 2.60033 77. RY ( 7) C 5 0.00003 3.54476 78. RY ( 8) C 5 0.00000 2.81711 79. RY ( 9) C 5 0.00000 1.98499 80. RY (10) C 5 0.00000 2.57997 81. RY ( 1) H 6 0.00124 0.77213 82. RY ( 1) H 7 0.00124 0.77106 83. RY ( 1) H 8 0.00124 0.77106 84. RY ( 1) H 9 0.00124 0.77213 85. RY ( 1) H 10 0.00124 0.77281 ------------------------------- Total Lewis 34.72469 ( 96.4575%) Valence non-Lewis 1.23358 ( 3.4266%) Rydberg non-Lewis 0.04173 ( 0.1159%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 1 1 END BOND S 1 2 S 1 5 S 1 10 D 2 3 S 2 9 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1538495 words of 99966100 available 45 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 45 bonding pattern(s); 5 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Delocalization list threshold set to 1.00 kcal/mol for reference 5 Reference 1: rho*=1.27531, f(w)=0.98914 converged after 19 iterations Reference 2: rho*=1.27530, f(w)=0.98914 converged after 22 iterations Reference 3: rho*=1.27527, f(w)=0.98914 converged after 22 iterations Reference 4: rho*=1.27527, f(w)=0.98914 converged after 22 iterations Reference 5: rho*=1.27530, f(w)=0.98914 converged after 22 iterations Multi-ref( 5): D(W)=0.05294, F(W)=0.40522 converged after 209 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.20001 1.27531 0.12386 0.98914 0.99260 0.99260 2 0.20000 1.27530 0.12386 0.98914 0.99260 0.99260 3 0.20000 1.27527 0.12386 0.98914 0.99260 0.99260 4 0.20000 1.27527 0.12386 0.98914 0.99260 0.99260 5 0.20000 1.27530 0.12386 0.98914 0.99260 0.99260 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 ---- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 1 0 0 0 0 1 2. C 2 0 1 0 0 0 0 0 1 0 3. C 0 1 1 1 0 0 0 1 0 0 4. C 0 0 1 0 2 0 1 0 0 0 5. C 1 0 0 2 0 1 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 0 9. H 0 1 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 15.88 2* 15.88 ( C 1- C 2), C 1- C 5, C 2- C 3, ( C 4- C 5), ( C 3), C 4 3* 15.88 ( C 1- C 2), C 1- C 5, C 3- C 4, ( C 4- C 5), C 2, ( C 3) 4* 15.88 C 3- C 4, ( C 4- C 5), ( C 3), C 5 5* 15.88 ( C 1- C 2), C 2- C 3, C 1, ( C 3) 6 1.33 ( C 1- C 2), C 2 7 1.33 ( C 1- C 2), C 1- C 5, ( C 4- C 5), C 4 8 1.33 ( C 4- C 5), C 4 9 1.33 ( C 1- C 2), C 2- C 3, ( C 4- C 5), ( C 3), C 4, C 5 10 1.33 ( C 1- C 2), C 3- C 4, ( C 4- C 5), C 1, ( C 3), C 5 11 1.33 ( C 1- C 2), C 3- C 4, ( C 4- C 5), C 1, C 2, ( C 3) 12 1.33 ( C 1- C 2), C 1- C 5, ( C 4- C 5), C 2 13 1.33 ( C 4- C 5), ( C 3), C 4, C 5 14 1.33 ( C 1- C 2), C 1, C 2, ( C 3) 15 1.33 ( C 1- C 2), C 2- C 3, ( C 4- C 5), C 1, ( C 3), C 5 16-210 7.33 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.2392 1.3653 0.0000 0.0000 1.3653 0.0000 0.0000 0.0000 0.0000 c --- 1.2631 0.0000 0.0000 1.2631 0.0000 0.0000 0.0000 0.0000 i --- 0.1022 0.0000 0.0000 0.1022 0.0000 0.0000 0.0000 0.0000 2. C t 1.3653 0.2392 1.3653 0.0000 0.0000 0.0000 0.0000 0.0000 0.9874 c 1.2631 --- 1.2628 0.0000 0.0000 0.0000 0.0000 0.0000 0.8075 i 0.1022 --- 0.1025 0.0000 0.0000 0.0000 0.0000 0.0000 0.1799 3. C t 0.0000 1.3653 0.2391 1.3653 0.0000 0.0000 0.0000 0.9874 0.0000 c 0.0000 1.2628 --- 1.2633 0.0000 0.0000 0.0000 0.8075 0.0000 i 0.0000 0.1025 --- 0.1021 0.0000 0.0000 0.0000 0.1799 0.0000 4. C t 0.0000 0.0000 1.3653 0.2391 1.3653 0.0000 0.9874 0.0000 0.0000 c 0.0000 0.0000 1.2633 --- 1.2628 0.0000 0.8075 0.0000 0.0000 i 0.0000 0.0000 0.1021 --- 0.1025 0.0000 0.1799 0.0000 0.0000 5. C t 1.3653 0.0000 0.0000 1.3653 0.2392 0.9874 0.0000 0.0000 0.0000 c 1.2631 0.0000 0.0000 1.2628 --- 0.8075 0.0000 0.0000 0.0000 i 0.1022 0.0000 0.0000 0.1025 --- 0.1799 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9874 0.0081 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.8075 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1799 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9874 0.0000 0.0000 0.0081 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8075 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1799 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9874 0.0000 0.0000 0.0000 0.0000 0.0081 0.0000 c 0.0000 0.0000 0.8075 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.1799 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 c 0.0000 0.8075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.1799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 ---- ------ 1. C t 0.9875 c 0.8075 i 0.1799 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. H t 0.0000 c 0.0000 i 0.0000 7. H t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0082 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.7181 3.3337 0.3844 2. C 3.7180 3.3334 0.3847 3. C 3.7180 3.3335 0.3845 4. C 3.7180 3.3335 0.3845 5. C 3.7180 3.3334 0.3847 6. H 0.9874 0.8075 0.1799 7. H 0.9874 0.8075 0.1799 8. H 0.9874 0.8075 0.1799 9. H 0.9874 0.8075 0.1799 10. H 0.9875 0.8075 0.1799 $NRTSTR STR ! Wgt = 15.88% LONE 3 1 END BOND D 1 2 S 1 5 S 1 10 S 2 3 S 2 9 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END END STR ! Wgt = 15.88% LONE 4 1 END BOND S 1 2 D 1 5 S 1 10 D 2 3 S 2 9 S 3 4 S 3 8 S 4 5 S 4 7 S 5 6 END END STR ! Wgt = 15.88% LONE 2 1 END BOND S 1 2 D 1 5 S 1 10 S 2 3 S 2 9 D 3 4 S 3 8 S 4 5 S 4 7 S 5 6 END END STR ! Wgt = 15.88% LONE 5 1 END BOND D 1 2 S 1 5 S 1 10 S 2 3 S 2 9 D 3 4 S 3 8 S 4 5 S 4 7 S 5 6 END END STR ! Wgt = 15.88% LONE 1 1 END BOND S 1 2 S 1 5 S 1 10 D 2 3 S 2 9 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END END $END Maximum scratch memory used by NBO was 1685900 words Maximum scratch memory used by G09NBO was 45140 words Read Unf file /scratch/webmo-13362/124577/Gau-24315.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H5(-1) cyclopentadienyl anion D5h NAtoms= 10 NBasis= 85 NBsUse= 85 ICharg= -1 Multip= 1 NE= 36 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= 10 LenBuf= 4000 N= 10 0 0 0 0 Recovered energy= -193.500761454 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-31G(d)\C5H5(1-)\BESSELMAN\24-May-2017 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C5H5(-1) cyclopentadienyl anion D5h\\-1,1\C\C,1,1.414246804\C,2,1.41 4247365,1,107.9999567\C,3,1.414246,2,108.0000226,1,0.,0\C,4,1.41424736 5,3,108.0000226,2,0.,0\H,5,1.09063553,4,126.0000273,3,180.,0\H,4,1.090 636096,3,126.0000122,2,180.,0\H,3,1.090636096,2,125.9999653,1,180.,0\H ,2,1.09063553,1,126.000016,5,180.,0\H,1,1.090636,2,125.9999792,3,180., 0\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-193.5007615\RMSD=8.381e-09 \Dipole=0.,0.,0.\Quadrupole=-0.0413529,0.0827059,-0.0413529,0.,0.,0.\P G=D05H [5C2(.C1H1)]\\@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 09:04:18 2017.