Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609264/Gau-26674.inp" -scrdir="/scratch/webmo-5066/609264/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26675. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------- C4H5(-1) -------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 2 A5 1 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.2012 B7 1.09 B8 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 144.73561 A6 109.47122 A7 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 60. D6 -60. 6 tetrahedral angles replaced. 6 tetrahedral angles replaced. 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 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 -0.000000 -0.513333 7 6 0 -2.584428 -0.000000 -0.913733 8 1 0 0.513831 -0.889981 -0.363333 9 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 C 2.741200 3.563717 4.580727 3.607673 3.607673 8 H 1.090000 2.163046 2.488748 3.059760 2.488748 9 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 6 C 0.000000 7 C 1.201200 0.000000 8 H 2.163046 3.270201 0.000000 9 H 2.163046 3.270201 1.779963 0.000000 Stoichiometry C4H5(1-) Framework group CS[SG(C4H),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450598 -0.688869 0.000000 2 6 0 1.001328 -1.202202 0.000000 3 1 0 1.001328 -2.292202 0.000000 4 1 0 1.515159 -0.838869 -0.889981 5 1 0 1.515159 -0.838869 0.889981 6 6 0 -0.450598 0.851131 -0.000000 7 6 0 -0.450598 2.052331 -0.000000 8 1 0 -0.964429 -1.052202 0.889981 9 1 0 -0.964429 -1.052202 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 26.9679321 4.8152306 4.3081321 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 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 **** 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 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 **** 7 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 **** 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 **** There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 95.3249066751 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 70 RedAO= T EigKep= 1.41D-03 NBF= 50 20 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 50 20 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4699374. 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) = -155.312430246 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.01810 -10.01686 -9.87292 -9.84711 -0.59451 Alpha occ. eigenvalues -- -0.46936 -0.41031 -0.28147 -0.27447 -0.20049 Alpha occ. eigenvalues -- -0.19121 -0.18566 0.02070 0.02111 0.03528 Alpha virt. eigenvalues -- 0.25395 0.30919 0.31075 0.31260 0.32386 Alpha virt. eigenvalues -- 0.35301 0.40519 0.41637 0.43963 0.63452 Alpha virt. eigenvalues -- 0.68891 0.71256 0.72233 0.74721 0.80287 Alpha virt. eigenvalues -- 0.81786 0.90456 0.93225 0.93659 1.01448 Alpha virt. eigenvalues -- 1.01895 1.03263 1.04599 1.06078 1.10498 Alpha virt. eigenvalues -- 1.11090 1.14116 1.26854 1.46822 1.54107 Alpha virt. eigenvalues -- 1.62910 1.63479 1.79817 1.85377 1.87543 Alpha virt. eigenvalues -- 1.93634 2.05106 2.09187 2.18817 2.22422 Alpha virt. eigenvalues -- 2.24577 2.27471 2.32970 2.43853 2.48766 Alpha virt. eigenvalues -- 2.50187 2.68264 2.79030 2.97756 3.02713 Alpha virt. eigenvalues -- 3.52048 4.30053 4.38717 4.48618 4.87004 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.01810 -10.01686 -9.87292 -9.84711 -0.59451 1 1 C 1S 0.08112 0.98985 -0.00077 0.00009 -0.14076 2 2S 0.00394 0.04997 0.00023 0.00021 0.27094 3 2PX -0.00009 0.00010 -0.00003 0.00001 0.05327 4 2PY -0.00002 -0.00025 -0.00058 -0.00002 -0.02239 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00142 -0.02395 0.00142 -0.00201 0.21764 7 3PX 0.00179 -0.00147 -0.00050 0.00001 0.01117 8 3PY -0.00136 -0.00232 0.00141 -0.00094 -0.01382 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00103 -0.00871 -0.00020 0.00008 0.00372 11 4YY -0.00090 -0.00887 -0.00096 0.00012 -0.00438 12 4ZZ -0.00077 -0.00854 -0.00007 0.00007 -0.00147 13 4XY 0.00009 0.00004 0.00000 0.00000 -0.00226 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 0.98958 -0.08130 -0.00003 0.00001 -0.14976 17 2S 0.04977 -0.00432 -0.00030 0.00006 0.28612 18 2PX 0.00012 0.00003 0.00005 -0.00004 -0.04686 19 2PY -0.00010 0.00009 -0.00017 0.00006 0.01312 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01636 0.00665 0.00091 -0.00003 0.23680 22 3PX 0.00068 -0.00233 -0.00056 -0.00002 -0.00320 23 3PY -0.00031 0.00062 0.00098 -0.00015 -0.00660 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00926 0.00037 0.00001 0.00003 0.00281 26 4YY -0.00910 0.00061 -0.00004 0.00001 -0.00050 27 4ZZ -0.00906 0.00070 -0.00009 0.00005 -0.00059 28 4XY 0.00007 0.00006 -0.00006 -0.00001 -0.00142 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 H 1S -0.00012 -0.00017 0.00003 -0.00000 0.09136 32 2S 0.00264 -0.00063 0.00051 -0.00015 0.02121 33 4 H 1S -0.00008 -0.00017 -0.00016 0.00001 0.08869 34 2S 0.00275 -0.00018 0.00006 0.00005 0.02198 35 5 H 1S -0.00008 -0.00017 -0.00016 0.00001 0.08869 36 2S 0.00275 -0.00018 0.00006 0.00005 0.02198 37 6 C 1S -0.00001 0.00059 0.99132 -0.04866 -0.05075 38 2S -0.00020 -0.00003 0.04926 -0.00352 0.09165 39 2PX -0.00004 0.00003 0.00007 -0.00001 0.00599 40 2PY 0.00012 0.00019 -0.00078 -0.00112 -0.04810 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00044 0.00242 -0.01059 0.00740 0.05189 43 3PX 0.00016 0.00015 -0.00022 0.00004 0.00000 44 3PY -0.00178 -0.00806 0.00068 0.00041 -0.01387 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX 0.00001 -0.00012 -0.01027 0.00014 -0.00488 47 4YY -0.00010 -0.00061 -0.00878 -0.00048 0.01106 48 4ZZ -0.00015 -0.00006 -0.01023 0.00013 -0.00527 49 4XY -0.00004 -0.00003 -0.00001 -0.00000 -0.00082 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 C 1S 0.00001 0.00003 0.04748 0.99158 -0.01393 53 2S 0.00003 0.00019 0.00131 0.04854 0.02375 54 2PX 0.00002 0.00000 -0.00000 0.00001 0.00080 55 2PY -0.00007 -0.00034 0.00029 -0.00283 -0.01881 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00120 0.00543 0.00337 -0.00965 0.02220 58 3PX -0.00010 -0.00004 0.00010 -0.00002 0.00078 59 3PY -0.00040 -0.00182 -0.00156 0.00306 -0.00479 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00001 0.00002 -0.00078 -0.00997 -0.00110 62 4YY 0.00003 0.00014 -0.00027 -0.00843 0.00023 63 4ZZ 0.00002 0.00001 -0.00079 -0.00997 -0.00113 64 4XY 0.00001 0.00000 -0.00002 0.00000 -0.00026 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00012 0.00014 -0.00013 0.00010 0.08149 68 2S 0.00026 0.00294 0.00031 0.00003 0.01875 69 9 H 1S -0.00012 0.00014 -0.00013 0.00010 0.08149 70 2S 0.00026 0.00294 0.00031 0.00003 0.01875 6 7 8 9 10 O O O O O Eigenvalues -- -0.46936 -0.41031 -0.28147 -0.27447 -0.20049 1 1 C 1S 0.10232 0.08824 0.00000 -0.01056 0.01212 2 2S -0.20860 -0.17544 0.00000 0.01254 -0.03672 3 2PX 0.09612 0.06378 0.00000 0.10930 -0.38883 4 2PY -0.06246 0.07897 0.00000 0.22964 0.10817 5 2PZ 0.00000 0.00000 0.30339 0.00000 0.00000 6 3S -0.15138 -0.24656 0.00000 0.13736 0.03264 7 3PX 0.03327 0.02572 0.00000 0.04079 -0.15580 8 3PY 0.00304 -0.00161 0.00000 0.16097 0.07484 9 3PZ 0.00000 0.00000 0.10111 0.00000 0.00000 10 4XX 0.01230 0.00500 0.00000 0.00132 -0.00813 11 4YY -0.00256 0.00957 0.00000 0.00263 0.00419 12 4ZZ -0.00408 -0.00632 0.00000 -0.00916 0.01095 13 4XY -0.00733 -0.00431 0.00000 0.00314 0.01027 14 4XZ 0.00000 0.00000 -0.00509 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01169 0.00000 0.00000 16 2 C 1S -0.11976 -0.04235 0.00000 -0.00378 0.01944 17 2S 0.23640 0.08827 0.00000 0.00703 -0.04225 18 2PX 0.09597 0.09974 0.00000 0.08949 0.39507 19 2PY -0.04872 -0.00340 0.00000 0.33981 -0.08171 20 2PZ 0.00000 0.00000 0.32716 0.00000 0.00000 21 3S 0.22796 0.08474 0.00000 0.01976 -0.08902 22 3PX 0.03901 0.03937 0.00000 0.03893 0.21520 23 3PY -0.02469 -0.00902 0.00000 0.13159 -0.04697 24 3PZ 0.00000 0.00000 0.16250 0.00000 0.00000 25 4XX -0.01113 -0.00816 0.00000 0.00278 -0.00752 26 4YY 0.00277 0.00273 0.00000 -0.01642 0.00393 27 4ZZ 0.00471 0.00509 0.00000 0.01192 0.01258 28 4XY 0.00685 0.00337 0.00000 -0.00066 0.00840 29 4XZ 0.00000 0.00000 0.00805 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01067 0.00000 0.00000 31 3 H 1S 0.11243 0.03800 0.00000 -0.21172 0.03863 32 2S 0.04816 0.01347 0.00000 -0.19754 0.05341 33 4 H 1S 0.10198 0.05818 -0.16022 0.09798 0.09217 34 2S 0.03902 0.03234 -0.12005 0.07816 0.09558 35 5 H 1S 0.10198 0.05818 0.16022 0.09798 0.09217 36 2S 0.03902 0.03234 0.12005 0.07816 0.09558 37 6 C 1S 0.12043 -0.13421 0.00000 -0.01831 -0.01474 38 2S -0.21855 0.23850 0.00000 0.04203 0.02994 39 2PX 0.01086 0.00878 0.00000 0.03314 -0.07851 40 2PY -0.00229 0.20701 0.00000 -0.19586 -0.07651 41 2PZ 0.00000 0.00000 0.05267 0.00000 0.00000 42 3S -0.14359 0.15087 0.00000 0.06238 0.05044 43 3PX 0.00052 0.00249 0.00000 0.01261 -0.03275 44 3PY 0.06423 -0.10367 0.00000 0.09271 0.04384 45 3PZ 0.00000 0.00000 0.01943 0.00000 0.00000 46 4XX 0.01158 -0.01138 0.00000 -0.00020 -0.00112 47 4YY -0.01240 -0.00086 0.00000 0.00107 -0.00039 48 4ZZ 0.01106 -0.01204 0.00000 -0.00172 -0.00052 49 4XY -0.00134 -0.00119 0.00000 -0.00348 0.00763 50 4XZ 0.00000 0.00000 0.00028 0.00000 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44 3PY 0.00005 0.00000 0.00000 -0.00000 -0.14002 45 3PZ 0.00298 0.00000 0.00000 0.00000 -0.00000 46 4XX 0.00002 -0.00105 -0.01002 0.00000 0.00000 47 4YY -0.00003 -0.00148 0.00059 0.00000 0.00000 48 4ZZ 0.00001 -0.00103 -0.01008 0.00000 0.00000 49 4XY -0.00004 0.00000 -0.00000 0.00000 0.00000 50 4XZ 0.00001 -0.00000 -0.00000 0.00000 0.00000 51 4YZ -0.00002 -0.00000 -0.00000 0.00000 0.00000 52 7 C 1S -0.00000 0.00000 -0.00156 0.00000 -0.00584 53 2S 0.00000 -0.00193 0.02106 -0.00000 0.05164 54 2PX 0.00006 0.00000 -0.00000 0.05139 0.00000 55 2PY 0.00004 -0.00936 0.08782 -0.00000 0.10721 56 2PZ 0.00005 -0.00000 0.00000 0.00000 0.00000 57 3S 0.00001 -0.00375 0.03288 0.00000 0.08187 58 3PX 0.00059 0.00000 -0.00000 0.05507 0.00000 59 3PY 0.00051 -0.01173 0.10045 0.00000 0.02531 60 3PZ 0.00044 -0.00000 0.00000 0.00000 -0.00000 61 4XX -0.00000 0.00001 -0.00123 -0.00000 -0.00261 62 4YY 0.00000 -0.00113 0.00937 -0.00000 0.00972 63 4ZZ -0.00000 0.00001 -0.00123 0.00000 -0.00262 64 4XY 0.00000 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0.05171 0.00000 0.00000 0.00000 0.06584 57 3S 0.00000 0.02350 0.00000 -0.01757 -0.00000 58 3PX 0.00000 -0.00000 0.09228 0.00000 0.00000 59 3PY -0.00000 -0.03110 0.00000 0.03346 0.00000 60 3PZ 0.05467 -0.00000 0.00000 0.00000 0.09356 61 4XX -0.00000 -0.00118 -0.00000 0.00301 0.00000 62 4YY 0.00000 -0.00022 -0.00000 -0.01643 -0.00000 63 4ZZ 0.00000 -0.00117 -0.00000 0.00299 -0.00000 64 4XY 0.00000 -0.00000 0.00310 0.00000 0.00000 65 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 66 4YZ 0.00631 -0.00000 0.00000 -0.00000 0.00315 67 8 H 1S -0.00014 -0.00211 -0.00076 0.00310 -0.00245 68 2S -0.00372 -0.00925 -0.00355 0.01300 -0.01332 69 9 H 1S -0.00014 -0.00211 -0.00076 0.00310 -0.00245 70 2S -0.00372 -0.00925 -0.00355 0.01300 -0.01332 46 47 48 49 50 46 4XX 0.00085 47 4YY -0.00007 0.00151 48 4ZZ 0.00028 -0.00006 0.00086 49 4XY -0.00000 0.00000 0.00000 0.00048 50 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00001 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 C 1S 0.00001 -0.00085 0.00001 -0.00000 0.00000 53 2S -0.00104 0.00462 -0.00105 -0.00000 -0.00000 54 2PX -0.00000 -0.00000 -0.00000 0.00225 0.00000 55 2PY -0.00121 -0.00709 -0.00124 -0.00000 -0.00000 56 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 57 3S -0.00234 0.00351 -0.00233 0.00000 -0.00000 58 3PX 0.00000 -0.00000 -0.00000 0.00098 0.00000 59 3PY -0.00089 -0.00779 -0.00094 0.00000 -0.00000 60 3PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 61 4XX 0.00006 -0.00002 0.00002 -0.00000 0.00000 62 4YY -0.00009 -0.00090 -0.00009 -0.00000 -0.00000 63 4ZZ 0.00002 -0.00002 0.00006 0.00000 0.00000 64 4XY -0.00000 -0.00000 -0.00000 0.00026 0.00000 65 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 66 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00004 0.00000 0.00002 0.00000 68 2S 0.00007 -0.00004 0.00010 0.00009 0.00001 69 9 H 1S 0.00000 0.00004 0.00000 0.00002 0.00000 70 2S 0.00007 -0.00004 0.00010 0.00009 0.00001 51 52 53 54 55 51 4YZ 0.00052 52 7 C 1S -0.00000 2.07329 53 2S 0.00000 -0.01809 0.31798 54 2PX 0.00000 0.00000 0.00000 0.24580 55 2PY -0.00000 0.00000 0.00000 0.00000 0.48445 56 2PZ 0.00238 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 -0.04365 0.31116 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.09001 0.00000 59 3PY -0.00000 0.00000 0.00000 -0.00000 0.26256 60 3PZ 0.00102 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00000 -0.00098 -0.01014 0.00000 0.00000 62 4YY -0.00000 -0.00063 -0.01079 0.00000 0.00000 63 4ZZ -0.00000 -0.00098 -0.01019 0.00000 0.00000 64 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 65 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 66 4YZ 0.00027 -0.00000 -0.00000 0.00000 0.00000 67 8 H 1S 0.00005 -0.00000 0.00000 -0.00000 0.00000 68 2S 0.00030 -0.00000 0.00001 -0.00007 0.00031 69 9 H 1S 0.00005 -0.00000 0.00000 -0.00000 0.00000 70 2S 0.00030 -0.00000 0.00001 -0.00007 0.00031 56 57 58 59 60 56 2PZ 0.24928 57 3S 0.00000 0.52946 58 3PX 0.00000 0.00000 0.10164 59 3PY 0.00000 0.00000 -0.00000 0.47975 60 3PZ 0.09002 0.00000 0.00000 0.00000 0.10023 61 4XX 0.00000 -0.01164 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00550 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.01169 0.00000 0.00000 0.00000 64 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00000 0.00011 -0.00004 0.00024 -0.00012 68 2S -0.00027 0.00134 -0.00048 0.00374 -0.00175 69 9 H 1S -0.00000 0.00011 -0.00004 0.00024 -0.00012 70 2S -0.00027 0.00134 -0.00048 0.00374 -0.00175 61 62 63 64 65 61 4XX 0.00101 62 4YY -0.00008 0.00511 63 4ZZ 0.00034 -0.00008 0.00102 64 4XY -0.00000 0.00000 -0.00000 0.00160 65 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 67 8 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 68 2S -0.00000 0.00002 -0.00000 -0.00001 0.00000 69 9 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 70 2S -0.00000 0.00002 -0.00000 -0.00001 0.00000 66 67 68 69 70 66 4YZ 0.00159 67 8 H 1S -0.00000 0.21899 68 2S -0.00002 0.13268 0.21653 69 9 H 1S -0.00000 -0.00052 -0.00926 0.21899 70 2S -0.00002 -0.00926 -0.03441 0.13268 0.21653 Gross orbital populations: 1 1 1 C 1S 1.99221 2 2S 0.67852 3 2PX 0.67501 4 2PY 0.69556 5 2PZ 0.70892 6 3S 0.59893 7 3PX 0.25706 8 3PY 0.40675 9 3PZ 0.28344 10 4XX -0.00412 11 4YY -0.00326 12 4ZZ 0.00608 13 4XY 0.00980 14 4XZ 0.00989 15 4YZ 0.00937 16 2 C 1S 1.99191 17 2S 0.68479 18 2PX 0.69963 19 2PY 0.69766 20 2PZ 0.71272 21 3S 0.60339 22 3PX 0.32910 23 3PY 0.29078 24 3PZ 0.36519 25 4XX -0.00340 26 4YY 0.00690 27 4ZZ 0.00698 28 4XY 0.00411 29 4XZ 0.01063 30 4YZ 0.00281 31 3 H 1S 0.53688 32 2S 0.39944 33 4 H 1S 0.52972 34 2S 0.34442 35 5 H 1S 0.52972 36 2S 0.34442 37 6 C 1S 1.99181 38 2S 0.69295 39 2PX 0.64192 40 2PY 0.75064 41 2PZ 0.64261 42 3S 0.45012 43 3PX 0.50384 44 3PY -0.03335 45 3PZ 0.51306 46 4XX -0.02285 47 4YY 0.01172 48 4ZZ -0.02304 49 4XY 0.00571 50 4XZ 0.00006 51 4YZ 0.00597 52 7 C 1S 1.99273 53 2S 0.72224 54 2PX 0.45370 55 2PY 0.84766 56 2PZ 0.45932 57 3S 0.83932 58 3PX 0.33927 59 3PY 0.67842 60 3PZ 0.33790 61 4XX -0.02302 62 4YY -0.01522 63 4ZZ -0.02312 64 4XY 0.01134 65 4XZ 0.00000 66 4YZ 0.01134 67 8 H 1S 0.53857 68 2S 0.37395 69 9 H 1S 0.53857 70 2S 0.37395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.420878 0.346790 -0.030283 -0.032021 -0.032021 0.238096 2 C 0.346790 5.188185 0.294740 0.366580 0.366580 -0.060606 3 H -0.030283 0.294740 0.736115 -0.034301 -0.034301 0.005471 4 H -0.032021 0.366580 -0.034301 0.598792 -0.031936 0.004948 5 H -0.032021 0.366580 -0.034301 -0.031936 0.598792 0.004948 6 C 0.238096 -0.060606 0.005471 0.004948 0.004948 4.956386 7 C -0.265695 0.000151 -0.000142 0.001706 0.001706 1.036671 8 H 0.339204 -0.049621 -0.000491 0.007007 -0.006641 -0.027373 9 H 0.339204 -0.049621 -0.000491 -0.006641 0.007007 -0.027373 7 8 9 1 C -0.265695 0.339204 0.339204 2 C 0.000151 -0.049621 -0.049621 3 H -0.000142 -0.000491 -0.000491 4 H 0.001706 0.007007 -0.006641 5 H 0.001706 -0.006641 0.007007 6 C 1.036671 -0.027373 -0.027373 7 C 5.851455 0.003007 0.003007 8 H 0.003007 0.700880 -0.053447 9 H 0.003007 -0.053447 0.700880 Mulliken charges: 1 1 C -0.324153 2 C -0.403177 3 H 0.063683 4 H 0.125865 5 H 0.125865 6 C -0.131169 7 C -0.631865 8 H 0.087475 9 H 0.087475 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149203 2 C -0.087763 6 C -0.131169 7 C -0.631865 Electronic spatial extent (au): = 330.7747 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7285 Y= -8.1997 Z= -0.0000 Tot= 8.3799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6374 YY= -50.0229 ZZ= -27.5442 XY= 4.8449 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0974 YY= -14.2881 ZZ= 8.1907 XY= 4.8449 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0433 YYY= -59.2242 ZZZ= 0.0000 XYY= 8.5601 XXY= -4.9245 XXZ= -0.0000 XZZ= 1.5318 YZZ= -5.1084 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9828 YYYY= -483.8939 ZZZZ= -44.0348 XXXY= 52.0749 XXXZ= -0.0000 YYYX= 73.5855 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -86.9332 XXZZ= -26.7336 YYZZ= -66.7928 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 16.4451 N-N= 9.532490667509D+01 E-N=-5.570146749143D+02 KE= 1.541430913589D+02 Symmetry A' KE= 1.481495473370D+02 Symmetry A" KE= 5.993544021804D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.018102 15.881878 2 O -10.016860 15.888395 3 O -9.872924 15.872081 4 O -9.847108 15.883251 5 O -0.594508 1.326321 6 O -0.469360 1.461280 7 O -0.410310 1.711938 8 O -0.281471 0.898286 9 O -0.274470 1.044313 10 O -0.200491 1.214584 11 O -0.191210 1.037702 12 O -0.185661 1.320719 13 O 0.020705 1.087450 14 O 0.021111 1.060784 15 O 0.035281 1.382563 16 V 0.253955 0.943164 17 V 0.309194 1.073022 18 V 0.310748 0.903868 19 V 0.312597 0.937781 20 V 0.323856 0.919689 21 V 0.353009 1.249233 22 V 0.405185 1.206064 23 V 0.416368 1.515216 24 V 0.439631 1.622142 25 V 0.634524 1.503039 26 V 0.688914 1.433969 27 V 0.712558 1.633757 28 V 0.722331 1.683855 29 V 0.747211 1.932566 30 V 0.802874 1.964429 31 V 0.817858 2.528573 32 V 0.904556 2.169580 33 V 0.932250 2.290855 34 V 0.936585 2.098097 35 V 1.014481 2.642597 36 V 1.018954 2.487437 37 V 1.032632 2.409731 38 V 1.045993 2.569321 39 V 1.060777 2.466781 40 V 1.104984 2.674893 41 V 1.110902 2.152042 42 V 1.141160 2.582564 43 V 1.268535 2.702692 44 V 1.468225 2.284551 45 V 1.541065 2.905353 46 V 1.629099 2.582892 47 V 1.634785 2.615216 48 V 1.798173 2.638707 49 V 1.853768 2.619285 50 V 1.875428 2.699709 51 V 1.936338 2.875638 52 V 2.051063 3.000795 53 V 2.091874 3.316962 54 V 2.188168 3.210376 55 V 2.224222 3.286007 56 V 2.245774 3.049337 57 V 2.274706 3.142669 58 V 2.329699 3.462018 59 V 2.438529 3.633662 60 V 2.487656 3.635814 61 V 2.501865 3.649211 62 V 2.682637 4.119165 63 V 2.790305 4.313562 64 V 2.977557 4.009055 65 V 3.027127 4.097625 66 V 3.520482 6.156690 67 V 4.300533 10.127556 68 V 4.387174 9.906217 69 V 4.486178 10.241888 70 V 4.870038 10.208318 Total kinetic energy from orbitals= 1.541430913589D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C4H5(-1) Storage needed: 15064 in NPA, 19906 in NBO ( 104857105 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -9.88325 2 C 1 S Val( 2S) 1.04544 -0.04499 3 C 1 S Ryd( 3S) 0.00109 1.58489 4 C 1 S Ryd( 4S) 0.00001 4.48645 5 C 1 px Val( 2p) 1.07665 0.10976 6 C 1 px Ryd( 3p) 0.00095 0.80158 7 C 1 py Val( 2p) 1.12642 0.11421 8 C 1 py Ryd( 3p) 0.00193 0.71733 9 C 1 pz Val( 2p) 1.21643 0.10961 10 C 1 pz Ryd( 3p) 0.00141 0.98015 11 C 1 dxy Ryd( 3d) 0.00092 2.17506 12 C 1 dxz Ryd( 3d) 0.00087 2.27197 13 C 1 dyz Ryd( 3d) 0.00103 2.14229 14 C 1 dx2y2 Ryd( 3d) 0.00069 2.45852 15 C 1 dz2 Ryd( 3d) 0.00061 2.32715 16 C 2 S Cor( 1S) 1.99946 -9.88851 17 C 2 S Val( 2S) 1.10583 -0.09222 18 C 2 S Ryd( 3S) 0.00032 1.40416 19 C 2 S Ryd( 4S) 0.00001 4.36857 20 C 2 px Val( 2p) 1.12000 0.08470 21 C 2 px Ryd( 3p) 0.00064 0.69974 22 C 2 py Val( 2p) 1.18217 0.09003 23 C 2 py Ryd( 3p) 0.00097 0.84650 24 C 2 pz Val( 2p) 1.23649 0.08251 25 C 2 pz Ryd( 3p) 0.00083 0.78108 26 C 2 dxy Ryd( 3d) 0.00034 2.09638 27 C 2 dxz Ryd( 3d) 0.00106 2.23378 28 C 2 dyz Ryd( 3d) 0.00027 2.09855 29 C 2 dx2y2 Ryd( 3d) 0.00109 2.34934 30 C 2 dz2 Ryd( 3d) 0.00070 2.28114 31 H 3 S Val( 1S) 0.81830 0.21306 32 H 3 S Ryd( 2S) 0.00315 0.78754 33 H 4 S Val( 1S) 0.78044 0.24152 34 H 4 S Ryd( 2S) 0.00203 0.79997 35 H 5 S Val( 1S) 0.78044 0.24152 36 H 5 S Ryd( 2S) 0.00203 0.79997 37 C 6 S Cor( 1S) 1.99876 -9.72919 38 C 6 S Val( 2S) 0.92055 0.14726 39 C 6 S Ryd( 3S) 0.00600 1.06252 40 C 6 S Ryd( 4S) 0.00002 4.34164 41 C 6 px Val( 2p) 1.20524 0.18601 42 C 6 px Ryd( 3p) 0.00318 0.94917 43 C 6 py Val( 2p) 1.11856 0.24103 44 C 6 py Ryd( 3p) 0.01960 1.29595 45 C 6 pz Val( 2p) 1.20554 0.18448 46 C 6 pz Ryd( 3p) 0.00238 0.92006 47 C 6 dxy Ryd( 3d) 0.00063 2.40186 48 C 6 dxz Ryd( 3d) 0.00001 2.03733 49 C 6 dyz Ryd( 3d) 0.00064 2.41121 50 C 6 dx2y2 Ryd( 3d) 0.00056 2.96721 51 C 6 dz2 Ryd( 3d) 0.00019 2.36669 52 C 7 S Cor( 1S) 1.99931 -9.61806 53 C 7 S Val( 2S) 1.47164 0.01870 54 C 7 S Ryd( 3S) 0.00601 1.41964 55 C 7 S Ryd( 4S) 0.00001 4.20524 56 C 7 px Val( 2p) 0.76668 0.25668 57 C 7 px Ryd( 3p) 0.00061 0.89381 58 C 7 py Val( 2p) 1.38058 0.29439 59 C 7 py Ryd( 3p) 0.00798 0.85916 60 C 7 pz Val( 2p) 0.77608 0.25591 61 C 7 pz Ryd( 3p) 0.00065 0.89426 62 C 7 dxy Ryd( 3d) 0.00163 2.40963 63 C 7 dxz Ryd( 3d) 0.00000 2.08299 64 C 7 dyz Ryd( 3d) 0.00163 2.40880 65 C 7 dx2y2 Ryd( 3d) 0.00114 2.70777 66 C 7 dz2 Ryd( 3d) 0.00038 2.29125 67 H 8 S Val( 1S) 0.79412 0.24992 68 H 8 S Ryd( 2S) 0.00262 0.80819 69 H 9 S Val( 1S) 0.79412 0.24992 70 H 9 S Ryd( 2S) 0.00262 0.80819 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.47375 1.99929 4.46495 0.00951 6.47375 C 2 -0.65018 1.99946 4.64449 0.00623 6.65018 H 3 0.17855 0.00000 0.81830 0.00315 0.82145 H 4 0.21753 0.00000 0.78044 0.00203 0.78247 H 5 0.21753 0.00000 0.78044 0.00203 0.78247 C 6 -0.48186 1.99876 4.44989 0.03321 6.48186 C 7 -0.41434 1.99931 4.39498 0.02006 6.41434 H 8 0.20326 0.00000 0.79412 0.00262 0.79674 H 9 0.20326 0.00000 0.79412 0.00262 0.79674 ======================================================================= * Total * -1.00000 7.99683 21.92173 0.08144 30.00000 Natural Population -------------------------------------------------------- Core 7.99683 ( 99.9604% of 8) Valence 21.92173 ( 99.6442% of 22) Natural Minimal Basis 29.91856 ( 99.7285% of 30) Natural Rydberg Basis 0.08144 ( 0.2715% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.42) C 2 [core]2S( 1.11)2p( 3.54) H 3 1S( 0.82) H 4 1S( 0.78) H 5 1S( 0.78) C 6 [core]2S( 0.92)2p( 3.53)3S( 0.01)3p( 0.03) C 7 [core]2S( 1.47)2p( 2.92)3S( 0.01)3p( 0.01) H 8 1S( 0.79) H 9 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 29.79675 0.20325 4 10 0 1 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 7.99682 ( 99.960% of 8) Valence Lewis 21.79993 ( 99.091% of 22) ================== ============================ Total Lewis 29.79675 ( 99.322% of 30) ----------------------------------------------------- Valence non-Lewis 0.15367 ( 0.512% of 30) Rydberg non-Lewis 0.04958 ( 0.165% of 30) ================== ============================ Total non-Lewis 0.20325 ( 0.678% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98844) BD ( 1) C 1 - C 2 ( 49.06%) 0.7004* C 1 s( 26.17%)p 2.82( 73.79%)d 0.00( 0.04%) 0.0001 0.5114 -0.0116 0.0007 0.8069 0.0108 -0.2942 -0.0127 -0.0000 0.0000 -0.0134 0.0000 0.0000 0.0132 -0.0090 ( 50.94%) 0.7137* C 2 s( 28.15%)p 2.55( 71.82%)d 0.00( 0.03%) 0.0004 0.5305 -0.0062 0.0022 -0.8026 -0.0009 0.2721 -0.0064 0.0000 -0.0000 -0.0082 0.0000 0.0000 0.0139 -0.0087 2. (1.98339) BD ( 1) C 1 - C 6 ( 52.98%) 0.7278* C 1 s( 26.09%)p 2.83( 73.87%)d 0.00( 0.04%) -0.0001 -0.5107 0.0082 0.0003 0.0103 0.0118 -0.8593 0.0068 0.0000 -0.0000 -0.0007 -0.0000 -0.0000 0.0182 0.0099 ( 47.02%) 0.6857* C 6 s( 42.16%)p 1.37( 57.80%)d 0.00( 0.04%) 0.0001 -0.6486 -0.0316 -0.0009 0.0159 0.0087 0.7600 0.0038 0.0000 0.0000 0.0001 0.0000 0.0000 0.0173 0.0099 3. (1.98161) BD ( 1) C 1 - H 8 ( 60.55%) 0.7782* C 1 s( 23.88%)p 3.18( 76.05%)d 0.00( 0.07%) 0.0001 -0.4886 -0.0073 0.0001 0.4168 0.0106 0.2952 -0.0043 -0.7067 0.0075 -0.0085 0.0163 0.0146 -0.0023 -0.0129 ( 39.45%) 0.6281* H 8 s(100.00%) -1.0000 -0.0046 4. (1.98161) BD ( 1) C 1 - H 9 ( 60.55%) 0.7782* C 1 s( 23.88%)p 3.18( 76.05%)d 0.00( 0.07%) 0.0001 -0.4886 -0.0073 0.0001 0.4168 0.0106 0.2952 -0.0043 0.7067 -0.0075 -0.0085 -0.0163 -0.0146 -0.0023 -0.0129 ( 39.45%) 0.6281* H 9 s(100.00%) -1.0000 -0.0046 5. (1.99210) BD ( 1) C 2 - H 3 ( 59.31%) 0.7701* C 2 s( 22.94%)p 3.36( 76.99%)d 0.00( 0.07%) 0.0000 -0.4789 -0.0008 0.0008 -0.0189 -0.0093 0.8772 0.0009 -0.0000 0.0000 0.0011 -0.0000 -0.0000 0.0239 0.0126 ( 40.69%) 0.6379* H 3 s(100.00%) -1.0000 -0.0038 6. (1.99168) BD ( 1) C 2 - H 4 ( 61.08%) 0.7816* C 2 s( 24.45%)p 3.09( 75.48%)d 0.00( 0.06%) 0.0000 0.4945 0.0016 -0.0006 0.4212 0.0073 0.2789 -0.0015 -0.7068 0.0050 0.0071 -0.0178 -0.0101 0.0032 0.0130 ( 38.92%) 0.6238* H 4 s(100.00%) 1.0000 0.0021 7. (1.99168) BD ( 1) C 2 - H 5 ( 61.08%) 0.7816* C 2 s( 24.45%)p 3.09( 75.48%)d 0.00( 0.06%) 0.0000 0.4945 0.0016 -0.0006 0.4212 0.0073 0.2789 -0.0015 0.7068 -0.0050 0.0071 0.0178 0.0101 0.0032 0.0130 ( 38.92%) 0.6238* H 5 s(100.00%) 1.0000 0.0021 8. (1.99135) BD ( 1) C 6 - C 7 ( 54.64%) 0.7392* C 6 s( 57.65%)p 0.73( 42.31%)d 0.00( 0.04%) -0.0001 0.7591 -0.0171 -0.0009 -0.0063 -0.0004 0.6474 0.0627 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0165 -0.0096 ( 45.36%) 0.6735* C 7 s( 45.78%)p 1.18( 54.12%)d 0.00( 0.11%) 0.0000 0.6734 -0.0653 -0.0007 -0.0060 -0.0002 -0.7344 -0.0424 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0281 -0.0163 9. (1.97457) BD ( 2) C 6 - C 7 ( 60.89%) 0.7803* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0179 0.0000 0.0009 0.0201 0.0000 0.0000 ( 39.11%) 0.6254* C 7 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0287 0.0000 0.0002 -0.0457 0.0000 0.0000 10. (1.96622) BD ( 3) C 6 - C 7 ( 61.18%) 0.7822* C 6 s( 0.03%)p99.99( 99.93%)d 1.19( 0.04%) 0.0001 0.0146 0.0104 0.0003 0.9994 -0.0214 -0.0078 0.0072 0.0000 0.0000 0.0196 0.0000 0.0000 -0.0008 0.0002 ( 38.82%) 0.6231* C 7 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) -0.0000 0.0018 0.0042 0.0008 0.9985 0.0278 -0.0071 0.0036 0.0000 0.0000 -0.0460 0.0000 0.0000 -0.0001 0.0000 11. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 13. (1.99876) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 14. (1.99930) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.95727) LP ( 1) C 7 s( 54.19%)p 0.84( 45.78%)d 0.00( 0.03%) -0.0012 0.7357 0.0262 0.0004 0.0035 0.0002 0.6746 -0.0528 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0148 0.0085 16. (0.00216) RY*( 1) C 1 s( 0.08%)p99.99( 78.68%)d99.99( 21.24%) -0.0000 0.0022 0.0193 0.0204 0.0242 -0.1678 0.0066 0.8706 0.0000 -0.0000 0.4399 -0.0000 -0.0000 0.0935 0.1010 17. (0.00163) RY*( 2) C 1 s( 0.00%)p 1.00( 80.48%)d 0.24( 19.52%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.8968 0.0000 0.4192 0.1396 -0.0000 -0.0000 18. (0.00099) RY*( 3) C 1 s( 80.68%)p 0.06( 4.54%)d 0.18( 14.77%) -0.0000 0.0012 0.8982 0.0073 0.0182 0.0567 0.0070 -0.2046 -0.0000 0.0000 0.3774 0.0000 0.0000 -0.0316 0.0655 19. (0.00058) RY*( 4) C 1 s( 0.00%)p 1.00( 2.48%)d39.30( 97.52%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0189 -0.1564 -0.0000 0.0047 0.9875 -0.0000 -0.0000 20. (0.00045) RY*( 5) C 1 s( 1.16%)p79.96( 92.46%)d 5.52( 6.38%) -0.0000 0.0114 0.0177 0.1054 -0.0167 0.9433 0.0132 0.1854 0.0000 -0.0000 -0.0705 -0.0000 -0.0000 0.2403 0.0327 21. (0.00017) RY*( 6) C 1 s( 15.99%)p 0.74( 11.90%)d 4.51( 72.11%) -0.0000 0.0021 0.3928 -0.0747 -0.0048 -0.2204 0.0110 0.2651 0.0000 -0.0000 -0.7015 -0.0000 -0.0000 0.4699 -0.0907 22. (0.00009) RY*( 7) C 1 s( 5.30%)p 1.99( 10.54%)d15.89( 84.16%) 23. (0.00000) RY*( 8) C 1 s( 96.74%)p 0.02( 1.95%)d 0.01( 1.31%) 24. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 17.14%)d 4.84( 82.86%) 25. (0.00000) RY*(10) C 1 s( 0.04%)p 1.73( 0.07%)d99.99( 99.89%) 26. (0.00123) RY*( 1) C 2 s( 1.63%)p45.85( 74.51%)d14.68( 23.86%) 0.0000 -0.0042 0.1273 -0.0050 -0.0004 -0.0855 -0.0133 -0.8589 -0.0000 0.0000 0.3369 -0.0000 -0.0000 0.3327 0.1202 27. (0.00105) RY*( 2) C 2 s( 0.00%)p 1.00( 72.71%)d 0.38( 27.29%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0180 0.8525 0.0000 -0.5168 0.0767 0.0000 0.0000 28. (0.00059) RY*( 3) C 2 s( 32.12%)p 1.88( 60.28%)d 0.24( 7.59%) -0.0000 -0.0072 0.5666 -0.0123 -0.0110 0.7600 -0.0034 0.1583 -0.0000 0.0000 0.1257 -0.0000 -0.0000 0.2211 0.1061 29. (0.00014) RY*( 4) C 2 s( 32.91%)p 1.55( 51.15%)d 0.48( 15.95%) -0.0000 0.0092 0.5430 0.1847 -0.0012 -0.6198 -0.0128 0.3565 0.0000 -0.0000 0.1690 0.0000 0.0000 0.3431 0.1148 30. (0.00008) RY*( 5) C 2 s( 0.00%)p 1.00( 21.57%)d 3.64( 78.43%) 31. (0.00008) RY*( 6) C 2 s( 33.46%)p 0.26( 8.63%)d 1.73( 57.91%) 32. (0.00000) RY*( 7) C 2 s( 97.59%)p 0.02( 2.11%)d 0.00( 0.30%) 33. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 5.81%)d16.22( 94.19%) 34. (0.00000) RY*( 9) C 2 s( 1.58%)p 2.12( 3.35%)d60.25( 95.07%) 35. (0.00000) RY*(10) C 2 s( 0.73%)p 0.14( 0.10%)d99.99( 99.17%) 36. (0.00316) RY*( 1) H 3 s(100.00%) -0.0038 1.0000 37. (0.00203) RY*( 1) H 4 s(100.00%) -0.0021 1.0000 38. (0.00203) RY*( 1) H 5 s(100.00%) -0.0021 1.0000 39. (0.01902) RY*( 1) C 6 s( 21.17%)p 3.71( 78.55%)d 0.01( 0.27%) 0.0000 0.0352 0.4586 -0.0134 0.0012 -0.0102 0.0550 -0.8845 -0.0000 -0.0000 0.0016 -0.0000 -0.0000 -0.0452 -0.0262 40. (0.00350) RY*( 2) C 6 s( 16.95%)p 4.61( 78.13%)d 0.29( 4.92%) -0.0000 -0.0187 0.4109 0.0176 -0.0281 -0.8548 0.0104 0.2229 0.0000 0.0000 0.2192 0.0000 0.0000 -0.0169 0.0298 41. (0.00229) RY*( 3) C 6 s( 0.00%)p 1.00( 91.75%)d 0.09( 8.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 0.9576 0.0000 -0.0493 -0.2829 0.0000 0.0000 42. (0.00059) RY*( 4) C 6 s( 61.66%)p 0.54( 33.56%)d 0.08( 4.78%) -0.0000 -0.0200 0.7787 0.0991 0.0027 0.4244 0.0074 0.3943 0.0000 0.0000 -0.2150 0.0000 0.0000 0.0351 0.0185 43. (0.00003) RY*( 5) C 6 s( 3.82%)p 0.12( 0.44%)d25.04( 95.74%) 44. (0.00000) RY*( 6) C 6 s( 0.93%)p 9.76( 9.04%)d97.15( 90.03%) 45. (0.00001) RY*( 7) C 6 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 46. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 8.07%)d11.40( 91.93%) 47. (0.00001) RY*( 9) C 6 s( 94.52%)p 0.00( 0.21%)d 0.06( 5.27%) 48. (0.00000) RY*(10) C 6 s( 1.10%)p 0.02( 0.02%)d89.50( 98.87%) 49. (0.00227) RY*( 1) C 7 s( 51.49%)p 0.94( 48.27%)d 0.00( 0.24%) 0.0000 0.0652 0.7128 -0.0509 -0.0072 0.0409 -0.0457 0.6920 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0415 0.0260 50. (0.00010) RY*( 2) C 7 s( 46.09%)p 1.09( 50.14%)d 0.08( 3.76%) 0.0000 -0.0320 0.6775 -0.0305 -0.0049 0.1340 -0.0409 -0.6941 -0.0000 -0.0000 -0.0116 -0.0000 -0.0000 -0.1703 -0.0922 51. (0.00001) RY*( 3) C 7 s( 1.51%)p65.36( 98.40%)d 0.07( 0.10%) 52. (0.00000) RY*( 4) C 7 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 53. (0.00000) RY*( 5) C 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 54. (0.00000) RY*( 6) C 7 s( 0.01%)p15.88( 0.21%)d99.99( 99.77%) 55. (0.00000) RY*( 7) C 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 56. (0.00000) RY*( 8) C 7 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 57. (0.00000) RY*( 9) C 7 s( 0.73%)p 3.36( 2.47%)d99.99( 96.80%) 58. (0.00000) RY*(10) C 7 s( 0.22%)p 3.65( 0.80%)d99.99( 98.98%) 59. (0.00263) RY*( 1) H 8 s(100.00%) -0.0046 1.0000 60. (0.00263) RY*( 1) H 9 s(100.00%) -0.0046 1.0000 61. (0.01614) BD*( 1) C 1 - C 2 ( 50.94%) 0.7137* C 1 s( 26.17%)p 2.82( 73.79%)d 0.00( 0.04%) 0.0001 0.5114 -0.0116 0.0007 0.8069 0.0108 -0.2942 -0.0127 -0.0000 0.0000 -0.0134 0.0000 0.0000 0.0132 -0.0090 ( 49.06%) -0.7004* C 2 s( 28.15%)p 2.55( 71.82%)d 0.00( 0.03%) 0.0004 0.5305 -0.0062 0.0022 -0.8026 -0.0009 0.2721 -0.0064 0.0000 -0.0000 -0.0082 0.0000 0.0000 0.0139 -0.0087 62. (0.03809) BD*( 1) C 1 - C 6 ( 47.02%) 0.6857* C 1 s( 26.09%)p 2.83( 73.87%)d 0.00( 0.04%) 0.0001 0.5107 -0.0082 -0.0003 -0.0103 -0.0118 0.8593 -0.0068 -0.0000 0.0000 0.0007 0.0000 0.0000 -0.0182 -0.0099 ( 52.98%) -0.7278* C 6 s( 42.16%)p 1.37( 57.80%)d 0.00( 0.04%) -0.0001 0.6486 0.0316 0.0009 -0.0159 -0.0087 -0.7600 -0.0038 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0173 -0.0099 63. (0.02050) BD*( 1) C 1 - H 8 ( 39.45%) 0.6281* C 1 s( 23.88%)p 3.18( 76.05%)d 0.00( 0.07%) -0.0001 0.4886 0.0073 -0.0001 -0.4168 -0.0106 -0.2952 0.0043 0.7067 -0.0075 0.0085 -0.0163 -0.0146 0.0023 0.0129 ( 60.55%) -0.7782* H 8 s(100.00%) 1.0000 0.0046 64. (0.02050) BD*( 1) C 1 - H 9 ( 39.45%) 0.6281* C 1 s( 23.88%)p 3.18( 76.05%)d 0.00( 0.07%) -0.0001 0.4886 0.0073 -0.0001 -0.4168 -0.0106 -0.2952 0.0043 -0.7067 0.0075 0.0085 0.0163 0.0146 0.0023 0.0129 ( 60.55%) -0.7782* H 9 s(100.00%) 1.0000 0.0046 65. (0.01288) BD*( 1) C 2 - H 3 ( 40.69%) 0.6379* C 2 s( 22.94%)p 3.36( 76.99%)d 0.00( 0.07%) -0.0000 0.4789 0.0008 -0.0008 0.0189 0.0093 -0.8772 -0.0009 0.0000 -0.0000 -0.0011 0.0000 0.0000 -0.0239 -0.0126 ( 59.31%) -0.7701* H 3 s(100.00%) 1.0000 0.0038 66. (0.00875) BD*( 1) C 2 - H 4 ( 38.92%) 0.6238* C 2 s( 24.45%)p 3.09( 75.48%)d 0.00( 0.06%) -0.0000 -0.4945 -0.0016 0.0006 -0.4212 -0.0073 -0.2789 0.0015 0.7068 -0.0050 -0.0071 0.0178 0.0101 -0.0032 -0.0130 ( 61.08%) -0.7816* H 4 s(100.00%) -1.0000 -0.0021 67. (0.00875) BD*( 1) C 2 - H 5 ( 38.92%) 0.6238* C 2 s( 24.45%)p 3.09( 75.48%)d 0.00( 0.06%) -0.0000 -0.4945 -0.0016 0.0006 -0.4212 -0.0073 -0.2789 0.0015 -0.7068 0.0050 -0.0071 -0.0178 -0.0101 -0.0032 -0.0130 ( 61.08%) -0.7816* H 5 s(100.00%) -1.0000 -0.0021 68. (0.00884) BD*( 1) C 6 - C 7 ( 45.36%) 0.6735* C 6 s( 57.65%)p 0.73( 42.31%)d 0.00( 0.04%) 0.0001 -0.7591 0.0171 0.0009 0.0063 0.0004 -0.6474 -0.0627 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0165 0.0096 ( 54.64%) -0.7392* C 7 s( 45.78%)p 1.18( 54.12%)d 0.00( 0.11%) -0.0000 -0.6734 0.0653 0.0007 0.0060 0.0002 0.7344 0.0424 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0281 0.0163 69. (0.01006) BD*( 2) C 6 - C 7 ( 39.11%) 0.6254* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0179 -0.0000 -0.0009 -0.0201 -0.0000 -0.0000 ( 60.89%) -0.7803* C 7 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9985 -0.0287 -0.0000 -0.0002 0.0457 -0.0000 -0.0000 70. (0.00915) BD*( 3) C 6 - C 7 ( 38.82%) 0.6231* C 6 s( 0.03%)p99.99( 99.93%)d 1.19( 0.04%) -0.0001 -0.0146 -0.0104 -0.0003 -0.9994 0.0214 0.0078 -0.0072 -0.0000 -0.0000 -0.0196 -0.0000 -0.0000 0.0008 -0.0002 ( 61.18%) -0.7822* C 7 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 -0.0018 -0.0042 -0.0008 -0.9985 -0.0278 0.0071 -0.0036 -0.0000 -0.0000 0.0460 -0.0000 -0.0000 0.0001 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 340.5 90.0 339.4 1.1 90.0 161.7 1.2 2. BD ( 1) C 1 - C 6 90.0 90.0 90.0 91.5 1.5 90.0 268.2 1.8 3. BD ( 1) C 1 - H 8 35.3 215.3 36.5 214.2 1.4 -- -- -- 4. BD ( 1) C 1 - H 9 144.7 215.3 143.5 214.2 1.4 -- -- -- 5. BD ( 1) C 2 - H 3 90.0 270.0 90.0 271.8 1.8 -- -- -- 6. BD ( 1) C 2 - H 4 144.7 35.3 144.0 32.9 1.6 -- -- -- 7. BD ( 1) C 2 - H 5 35.3 35.3 36.0 32.9 1.6 -- -- -- 9. BD ( 2) C 6 - C 7 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 3) C 6 - C 7 90.0 90.0 90.0 0.0 90.0 90.0 359.8 89.8 15. LP ( 1) C 7 -- -- 90.0 89.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 40. RY*( 2) C 6 1.48 1.50 0.042 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 1 - C 6 0.99 1.02 0.029 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 2 - H 3 0.61 1.01 0.022 1. BD ( 1) C 1 - C 2 / 66. BD*( 1) C 2 - H 4 0.61 1.02 0.022 1. BD ( 1) C 1 - C 2 / 67. BD*( 1) C 2 - H 5 0.61 1.02 0.022 1. BD ( 1) C 1 - C 2 / 68. BD*( 1) C 6 - C 7 2.10 1.68 0.053 1. BD ( 1) C 1 - C 2 / 70. BD*( 3) C 6 - C 7 1.75 0.84 0.034 2. BD ( 1) C 1 - C 6 / 26. RY*( 1) C 2 0.71 1.61 0.030 2. BD ( 1) C 1 - C 6 / 49. RY*( 1) C 7 1.26 1.64 0.041 2. BD ( 1) C 1 - C 6 / 61. BD*( 1) C 1 - C 2 0.61 0.94 0.021 2. BD ( 1) C 1 - C 6 / 63. BD*( 1) C 1 - H 8 0.69 1.02 0.024 2. BD ( 1) C 1 - C 6 / 64. BD*( 1) C 1 - H 9 0.69 1.02 0.024 2. BD ( 1) C 1 - C 6 / 65. BD*( 1) C 2 - H 3 2.23 0.99 0.042 2. BD ( 1) C 1 - C 6 / 68. BD*( 1) C 6 - C 7 7.14 1.65 0.097 3. BD ( 1) C 1 - H 8 / 41. RY*( 3) C 6 0.93 1.35 0.032 3. BD ( 1) C 1 - H 8 / 62. BD*( 1) C 1 - C 6 0.66 0.93 0.022 3. BD ( 1) C 1 - H 8 / 66. BD*( 1) C 2 - H 4 2.69 0.93 0.045 3. BD ( 1) C 1 - H 8 / 68. BD*( 1) C 6 - C 7 2.09 1.59 0.051 3. BD ( 1) C 1 - H 8 / 69. BD*( 2) C 6 - C 7 2.01 0.75 0.035 3. BD ( 1) C 1 - H 8 / 70. BD*( 3) C 6 - C 7 0.64 0.75 0.020 4. BD ( 1) C 1 - H 9 / 41. RY*( 3) C 6 0.93 1.35 0.032 4. BD ( 1) C 1 - H 9 / 62. BD*( 1) C 1 - C 6 0.66 0.93 0.022 4. BD ( 1) C 1 - H 9 / 67. BD*( 1) C 2 - H 5 2.69 0.93 0.045 4. BD ( 1) C 1 - H 9 / 68. BD*( 1) C 6 - C 7 2.09 1.59 0.051 4. BD ( 1) C 1 - H 9 / 69. BD*( 2) C 6 - C 7 2.01 0.75 0.035 4. BD ( 1) C 1 - H 9 / 70. BD*( 3) C 6 - C 7 0.64 0.75 0.020 5. BD ( 1) C 2 - H 3 / 62. BD*( 1) C 1 - C 6 2.48 0.96 0.044 6. BD ( 1) C 2 - H 4 / 17. RY*( 2) C 1 0.58 1.69 0.028 6. BD ( 1) C 2 - H 4 / 63. BD*( 1) C 1 - H 8 2.44 0.97 0.044 7. BD ( 1) C 2 - H 5 / 17. RY*( 2) C 1 0.58 1.69 0.028 7. BD ( 1) C 2 - H 5 / 64. BD*( 1) C 1 - H 9 2.44 0.97 0.044 8. BD ( 1) C 6 - C 7 / 18. RY*( 3) C 1 0.70 2.22 0.035 8. BD ( 1) C 6 - C 7 / 39. RY*( 1) C 6 0.89 1.78 0.036 8. BD ( 1) C 6 - C 7 / 49. RY*( 1) C 7 0.53 1.84 0.028 8. BD ( 1) C 6 - C 7 / 62. BD*( 1) C 1 - C 6 8.39 1.20 0.090 9. BD ( 2) C 6 - C 7 / 63. BD*( 1) C 1 - H 8 2.74 0.61 0.037 9. BD ( 2) C 6 - C 7 / 64. BD*( 1) C 1 - H 9 2.74 0.61 0.037 10. BD ( 3) C 6 - C 7 / 61. BD*( 1) C 1 - C 2 3.96 0.53 0.041 10. BD ( 3) C 6 - C 7 / 63. BD*( 1) C 1 - H 8 0.84 0.61 0.020 10. BD ( 3) C 6 - C 7 / 64. BD*( 1) C 1 - H 9 0.84 0.61 0.020 10. BD ( 3) C 6 - C 7 / 65. BD*( 1) C 2 - H 3 0.97 0.58 0.021 11. CR ( 1) C 1 / 28. RY*( 3) C 2 0.79 10.94 0.083 11. CR ( 1) C 1 / 39. RY*( 1) C 6 0.87 11.07 0.088 11. CR ( 1) C 1 / 68. BD*( 1) C 6 - C 7 2.50 11.15 0.149 12. CR ( 1) C 2 / 20. RY*( 5) C 1 0.92 10.82 0.089 13. CR ( 1) C 6 / 16. RY*( 1) C 1 0.78 10.76 0.082 13. CR ( 1) C 6 / 49. RY*( 1) C 7 2.43 10.98 0.146 13. CR ( 1) C 6 / 62. BD*( 1) C 1 - C 6 1.22 10.35 0.101 13. CR ( 1) C 6 / 68. BD*( 1) C 6 - C 7 3.38 11.00 0.172 14. CR ( 1) C 7 / 39. RY*( 1) C 6 6.34 10.81 0.235 14. CR ( 1) C 7 / 62. BD*( 1) C 1 - C 6 9.55 10.24 0.282 15. LP ( 1) C 7 / 39. RY*( 1) C 6 18.08 1.25 0.135 15. LP ( 1) C 7 / 62. BD*( 1) C 1 - C 6 18.07 0.68 0.099 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H5) 1. BD ( 1) C 1 - C 2 1.98844 -0.40759 68(v),70(v),40(v),62(g) 65(g),66(g),67(g) 2. BD ( 1) C 1 - C 6 1.98339 -0.38627 68(g),65(v),49(v),26(v) 63(g),64(g),61(g) 3. BD ( 1) C 1 - H 8 1.98161 -0.31792 66(v),68(v),69(v),41(v) 62(g),70(v) 4. BD ( 1) C 1 - H 9 1.98161 -0.31792 67(v),68(v),69(v),41(v) 62(g),70(v) 5. BD ( 1) C 2 - H 3 1.99210 -0.34224 62(v) 6. BD ( 1) C 2 - H 4 1.99168 -0.33704 63(v),17(v) 7. BD ( 1) C 2 - H 5 1.99168 -0.33704 64(v),17(v) 8. BD ( 1) C 6 - C 7 1.99135 -0.58579 62(g),39(g),18(v),49(g) 9. BD ( 2) C 6 - C 7 1.97457 0.02010 63(v),64(v) 10. BD ( 3) C 6 - C 7 1.96622 0.02074 61(v),65(r),63(v),64(v) 11. CR ( 1) C 1 1.99929 -9.88330 68(v),39(v),28(v) 12. CR ( 1) C 2 1.99946 -9.88819 20(v) 13. CR ( 1) C 6 1.99876 -9.72946 68(g),49(v),62(g),16(v) 14. CR ( 1) C 7 1.99930 -9.62040 62(v),39(v) 15. LP ( 1) C 7 1.95727 -0.06397 39(v),62(v) 16. RY*( 1) C 1 0.00216 1.03257 17. RY*( 2) C 1 0.00163 1.35738 18. RY*( 3) C 1 0.00099 1.63874 19. RY*( 4) C 1 0.00058 2.09034 20. RY*( 5) C 1 0.00045 0.92941 21. RY*( 6) C 1 0.00017 2.07698 22. RY*( 7) C 1 0.00009 2.23894 23. RY*( 8) C 1 0.00000 4.39174 24. RY*( 9) C 1 0.00000 1.94186 25. RY*( 10) C 1 0.00000 2.23071 26. RY*( 1) C 2 0.00123 1.22409 27. RY*( 2) C 2 0.00105 1.17879 28. RY*( 3) C 2 0.00059 1.05729 29. RY*( 4) C 2 0.00014 1.29704 30. RY*( 5) C 2 0.00008 1.94417 31. RY*( 6) C 2 0.00008 1.97414 32. RY*( 7) C 2 0.00000 4.08586 33. RY*( 8) C 2 0.00000 1.98604 34. RY*( 9) C 2 0.00000 2.17367 35. RY*( 10) C 2 0.00000 2.22364 36. RY*( 1) H 3 0.00316 0.78538 37. RY*( 1) H 4 0.00203 0.79875 38. RY*( 1) H 5 0.00203 0.79875 39. RY*( 1) C 6 0.01902 1.19016 40. RY*( 2) C 6 0.00350 1.09142 41. RY*( 3) C 6 0.00229 1.03140 42. RY*( 4) C 6 0.00059 1.16676 43. RY*( 5) C 6 0.00003 3.42313 44. RY*( 6) C 6 0.00000 2.29688 45. RY*( 7) C 6 0.00001 2.03493 46. RY*( 8) C 6 0.00000 2.30275 47. RY*( 9) C 6 0.00001 4.11771 48. RY*( 10) C 6 0.00000 2.10001 49. RY*( 1) C 7 0.00227 1.24983 50. RY*( 2) C 7 0.00010 1.20110 51. RY*( 3) C 7 0.00001 0.89763 52. RY*( 4) C 7 0.00000 4.11497 53. RY*( 5) C 7 0.00000 0.88927 54. RY*( 6) C 7 0.00000 2.40696 55. RY*( 7) C 7 0.00000 2.08299 56. RY*( 8) C 7 0.00000 2.40607 57. RY*( 9) C 7 0.00000 2.61485 58. RY*( 10) C 7 0.00000 2.25409 59. RY*( 1) H 8 0.00263 0.80546 60. RY*( 1) H 9 0.00263 0.80546 61. BD*( 1) C 1 - C 2 0.01614 0.54990 62. BD*( 1) C 1 - C 6 0.03809 0.61640 63. BD*( 1) C 1 - H 8 0.02050 0.63092 64. BD*( 1) C 1 - H 9 0.02050 0.63092 65. BD*( 1) C 2 - H 3 0.01288 0.60079 66. BD*( 1) C 2 - H 4 0.00875 0.61642 67. BD*( 1) C 2 - H 5 0.00875 0.61642 68. BD*( 1) C 6 - C 7 0.00884 1.26804 69. BD*( 2) C 6 - C 7 0.01006 0.42753 70. BD*( 3) C 6 - C 7 0.00915 0.42859 ------------------------------- Total Lewis 29.79675 ( 99.3225%) Valence non-Lewis 0.15367 ( 0.5122%) Rydberg non-Lewis 0.04958 ( 0.1653%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C4H5(1-)\AVANAARTSEN\11-Mar-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C4H5(-1)\\-1,1\C\C,1,1.54\H,2,1.09,1,109.47122063\H,2,1.09,1,109.4 7122063,3,120.,0\H,2,1.09,1,109.47122063,3,-120.,0\C,1,1.54,2,109.4712 2063,3,179.9999991,0\C,6,1.2012,2,144.7356103,1,179.9999991,0\H,1,1.09 ,2,109.47122063,3,60.,0\H,1,1.09,2,109.47122063,3,-60.,0\\Version=ES64 L-G16RevB.01\State=1-A'\HF=-155.3124302\RMSD=2.716e-09\Dipole=2.814820 6,0.,1.7164864\Quadrupole=-6.6747783,6.0895602,0.5852181,-0.0000002,-7 .5647143,-0.0000001\PG=CS [SG(C4H1),X(H4)]\\@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 15:09:22 2019.