Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609265/Gau-26721.inp" -scrdir="/scratch/webmo-5066/609265/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26722. 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; -------- C4H7(-1) -------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.54 B2 1.309 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 D1 180. D2 -180. D3 0. D4 0. D5 180. D6 180. D7 -60. D8 60. 3 tetrahedral angles replaced. 3 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 6 0 1.133627 0.000000 2.194500 4 6 0 1.133627 0.000000 3.734500 5 1 0 2.077595 0.000000 4.279500 6 1 0 0.189660 0.000000 4.279500 7 1 0 2.077595 0.000000 1.649500 8 1 0 -0.943968 0.000000 2.085000 9 1 0 -1.027662 0.000000 -0.363333 10 1 0 0.513831 0.889981 -0.363333 11 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 C 2.470008 1.309000 0.000000 4 C 3.902768 2.470008 1.540000 0.000000 5 H 4.757155 3.438206 2.288733 1.090000 0.000000 6 H 4.283701 2.746057 2.288733 1.090000 1.887935 7 H 2.652782 2.080479 1.090000 2.288733 2.630000 8 H 2.288733 1.090000 2.080479 2.652782 3.734390 9 H 1.090000 2.163046 3.348684 4.632862 5.585564 10 H 1.090000 2.163046 2.778259 4.238921 4.979290 11 H 1.090000 2.163046 2.778259 4.238921 4.979290 6 7 8 9 10 6 H 0.000000 7 H 3.237468 0.000000 8 H 2.470008 3.052786 0.000000 9 H 4.799768 3.700556 2.449763 0.000000 10 H 4.738465 2.699800 2.985227 1.779963 0.000000 11 H 4.738465 2.699800 2.985227 1.779963 1.779963 11 11 H 0.000000 Stoichiometry C4H7(1-) Framework group CS[SG(C4H5),X(H2)] Deg. of freedom 18 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 0.341997 1.857210 -0.000000 2 6 0 -0.364797 0.488984 -0.000000 3 6 0 0.341997 -0.612798 0.000000 4 6 0 -0.364797 -1.981024 0.000000 5 1 0 0.223748 -2.898475 0.000000 6 1 0 -1.453604 -2.031994 0.000000 7 1 0 1.430805 -0.561829 0.000000 8 1 0 -1.453604 0.438015 -0.000000 9 1 0 -0.404284 2.651669 -0.000000 10 1 0 0.965269 1.944191 0.889981 11 1 0 0.965269 1.944191 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 36.2671191 3.9687853 3.6600368 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 **** 11 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 56 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 108.1077824054 Hartrees. NAtoms= 11 NActive= 11 NUniq= 10 SFac= 1.21D+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= 74 RedAO= T EigKep= 3.81D-03 NBF= 56 18 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 56 18 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") (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') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5929674. 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) = -156.528977913 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (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') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -9.99283 -9.94777 -9.91423 -9.89433 -0.56025 Alpha occ. eigenvalues -- -0.47981 -0.37127 -0.31346 -0.22721 -0.22450 Alpha occ. eigenvalues -- -0.20001 -0.15492 -0.12850 -0.09522 -0.03730 Alpha occ. eigenvalues -- 0.11502 Alpha virt. eigenvalues -- 0.28146 0.28288 0.31413 0.33764 0.35101 Alpha virt. eigenvalues -- 0.37171 0.39445 0.41878 0.45404 0.52425 Alpha virt. eigenvalues -- 0.58670 0.70812 0.74776 0.76032 0.79124 Alpha virt. eigenvalues -- 0.80981 0.82947 0.88465 0.90054 0.90788 Alpha virt. eigenvalues -- 0.95914 0.99910 1.06312 1.07717 1.09183 Alpha virt. eigenvalues -- 1.10703 1.13416 1.14209 1.17358 1.25245 Alpha virt. eigenvalues -- 1.36222 1.39602 1.47528 1.59584 1.64981 Alpha virt. eigenvalues -- 1.65883 1.82992 1.98927 2.00241 2.04780 Alpha virt. eigenvalues -- 2.09128 2.26735 2.28989 2.33485 2.37542 Alpha virt. eigenvalues -- 2.39506 2.48514 2.52025 2.59173 2.67420 Alpha virt. eigenvalues -- 2.73116 2.88687 3.09292 3.16830 4.31755 Alpha virt. eigenvalues -- 4.36424 4.51253 4.68066 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -9.99283 -9.94777 -9.91423 -9.89433 -0.56025 1 1 C 1S 0.99295 -0.00001 -0.00136 -0.00002 -0.13651 2 2S 0.04985 -0.00008 -0.00016 -0.00011 0.26020 3 2PX 0.00015 0.00002 0.00019 -0.00002 -0.01006 4 2PY 0.00029 0.00005 0.00015 -0.00000 -0.03312 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01740 -0.00019 0.00340 0.00080 0.22380 7 3PX 0.00043 -0.00013 -0.00106 -0.00000 0.00698 8 3PY 0.00099 -0.00015 -0.00153 -0.00042 -0.00606 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00906 0.00003 -0.00022 -0.00004 -0.00051 11 4YY -0.00920 0.00008 -0.00035 0.00000 0.00260 12 4ZZ -0.00902 -0.00001 -0.00002 -0.00003 -0.00099 13 4XY -0.00013 0.00000 -0.00021 0.00001 0.00043 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 0.00116 0.01507 0.99262 0.00023 -0.13372 17 2S -0.00017 0.00014 0.04964 -0.00007 0.24826 18 2PX -0.00007 -0.00025 0.00015 0.00007 0.05876 19 2PY -0.00011 0.00033 0.00013 0.00005 -0.00723 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00400 0.00553 -0.01531 -0.00029 0.16752 22 3PX 0.00080 0.00104 -0.00191 -0.00032 -0.00505 23 3PY 0.00242 -0.00224 0.00011 -0.00052 0.00815 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00016 -0.00043 -0.00931 0.00006 0.00215 26 4YY -0.00030 -0.00038 -0.00926 0.00005 0.00578 27 4ZZ -0.00016 -0.00029 -0.00961 -0.00006 -0.01429 28 4XY -0.00005 0.00003 -0.00019 -0.00006 0.00074 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 -0.00002 0.99271 -0.01564 -0.00206 -0.10542 32 2S -0.00008 0.04899 -0.00139 -0.00027 0.20290 33 2PX -0.00005 0.00024 0.00020 0.00015 -0.02921 34 2PY -0.00009 0.00035 -0.00032 0.00021 0.07460 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00029 -0.01505 0.00572 0.00330 0.13869 37 3PX 0.00013 0.00153 -0.00069 -0.00060 0.01086 38 3PY 0.00087 -0.00077 0.00246 -0.00148 0.01683 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00008 -0.00913 -0.00011 -0.00024 0.00055 41 4YY 0.00005 -0.00910 -0.00008 -0.00043 0.00328 42 4ZZ -0.00005 -0.00949 0.00001 -0.00013 -0.01197 43 4XY -0.00006 -0.00022 -0.00001 -0.00012 -0.00369 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 -0.00003 0.00182 -0.00027 0.99286 -0.03214 47 2S -0.00013 -0.00009 -0.00012 0.04822 0.05827 48 2PX 0.00002 -0.00007 -0.00000 -0.00010 0.00926 49 2PY -0.00003 -0.00013 -0.00001 -0.00015 0.02938 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00092 0.00360 0.00024 -0.01189 0.04798 52 3PX 0.00011 0.00034 0.00016 -0.00024 -0.00099 53 3PY 0.00071 0.00146 0.00009 -0.00068 0.01101 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 -0.00027 0.00002 -0.00908 0.00034 56 4YY 0.00002 -0.00036 0.00008 -0.00917 0.00460 57 4ZZ -0.00007 -0.00015 -0.00003 -0.00935 -0.00416 58 4XY 0.00003 -0.00015 0.00001 -0.00009 0.00226 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 H 1S -0.00001 -0.00008 -0.00003 -0.00040 0.01336 62 2S 0.00020 0.00000 0.00008 0.00213 0.00651 63 6 H 1S -0.00008 -0.00012 0.00001 -0.00038 0.01598 64 2S 0.00007 -0.00031 -0.00002 0.00221 0.00445 65 7 H 1S -0.00008 -0.00042 -0.00009 -0.00009 0.05807 66 2S 0.00011 0.00198 -0.00040 -0.00011 0.01253 67 8 H 1S -0.00011 -0.00008 -0.00038 -0.00006 0.06203 68 2S -0.00013 -0.00016 0.00181 -0.00012 0.01246 69 9 H 1S -0.00009 0.00000 -0.00012 -0.00002 0.08324 70 2S 0.00273 0.00019 -0.00022 0.00008 0.02758 71 10 H 1S -0.00006 -0.00002 -0.00016 -0.00004 0.08465 72 2S 0.00280 0.00013 0.00036 -0.00005 0.02172 73 11 H 1S -0.00006 -0.00002 -0.00016 -0.00004 0.08465 74 2S 0.00280 0.00013 0.00036 -0.00005 0.02172 6 7 8 9 10 O O O O O Eigenvalues -- -0.47981 -0.37127 -0.31346 -0.22721 -0.22450 1 1 C 1S -0.13200 -0.04379 -0.01207 -0.00444 0.00000 2 2S 0.26078 0.08992 0.02448 0.00514 0.00000 3 2PX 0.01297 0.04492 0.13862 0.31622 0.00000 4 2PY 0.05954 0.10708 0.02531 -0.20538 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42983 6 3S 0.22661 0.08220 0.02799 0.04593 0.00000 7 3PX 0.00898 0.01408 0.06318 0.13355 0.00000 8 3PY 0.03422 0.05153 0.00723 -0.09415 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18254 10 4XX 0.00199 0.00198 -0.00260 -0.00381 0.00000 11 4YY -0.00698 -0.00790 -0.00467 -0.01012 0.00000 12 4ZZ 0.00282 0.00398 0.00641 0.01342 0.00000 13 4XY -0.00563 -0.00658 -0.00357 0.01606 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02385 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00471 16 2 C 1S 0.05125 0.10029 0.08572 -0.02233 0.00000 17 2S -0.09775 -0.19658 -0.16833 0.04670 0.00000 18 2PX -0.01641 -0.00898 0.19139 0.11273 0.00000 19 2PY 0.15212 0.03841 -0.05115 -0.04575 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.10448 21 3S -0.08311 -0.14619 -0.16119 0.02202 0.00000 22 3PX 0.00541 0.02447 0.04834 0.00893 0.00000 23 3PY 0.04254 -0.00722 -0.02418 -0.02211 0.00000 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0.00000 63 6 H 1S -0.00000 -0.00000 0.00003 0.00000 -0.00000 64 2S -0.00032 0.00001 0.00021 0.00000 -0.00000 65 7 H 1S -0.00134 -0.00083 0.00009 0.00000 -0.00000 66 2S -0.00479 -0.00114 0.00002 0.00000 -0.00000 67 8 H 1S -0.00004 0.00000 0.00007 0.00000 -0.00000 68 2S -0.00084 0.00013 0.00016 0.00000 -0.00000 69 9 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 70 2S -0.00003 -0.00000 0.00000 -0.00000 -0.00000 71 10 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 72 2S -0.00007 0.00001 -0.00000 0.00000 -0.00011 73 11 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 74 2S -0.00007 0.00001 -0.00000 0.00000 -0.00011 46 47 48 49 50 46 4 C 1S 2.04771 47 2S -0.01115 0.28721 48 2PX 0.00000 0.00000 0.34160 49 2PY 0.00000 0.00000 0.00000 0.33525 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.45777 51 3S -0.02839 0.20303 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.05159 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07994 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.27513 55 4XX -0.00166 0.00354 0.00000 0.00000 0.00000 56 4YY -0.00152 0.00058 0.00000 0.00000 0.00000 57 4ZZ -0.00083 -0.01162 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 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 H 1S -0.00194 0.03108 0.02592 0.06255 0.00000 62 2S -0.00230 0.02702 0.02386 0.05318 0.00000 63 6 H 1S -0.00201 0.03225 0.08747 0.00009 0.00000 64 2S -0.00237 0.02842 0.07359 0.00004 0.00000 65 7 H 1S 0.00000 -0.00010 -0.00021 -0.00015 -0.00000 66 2S 0.00020 -0.00321 -0.00576 -0.00423 -0.00000 67 8 H 1S 0.00000 -0.00001 0.00000 -0.00004 -0.00000 68 2S 0.00003 -0.00066 0.00049 -0.00198 -0.00000 69 9 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 70 2S 0.00000 -0.00000 0.00000 -0.00001 -0.00000 71 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00000 0.00000 -0.00000 0.00001 73 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00000 0.00000 -0.00000 0.00001 51 52 53 54 55 51 3S 0.25319 52 3PX 0.00000 0.02996 53 3PY 0.00000 0.00000 0.06329 54 3PZ 0.00000 0.00000 0.00000 0.51486 55 4XX 0.00216 0.00000 0.00000 0.00000 0.00124 56 4YY 0.00125 0.00000 0.00000 0.00000 -0.00020 57 4ZZ -0.00839 0.00000 0.00000 0.00000 -0.00005 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.02436 0.00449 0.03183 0.00000 -0.00066 62 2S 0.00408 0.00634 0.04071 0.00000 -0.00234 63 6 H 1S 0.03280 0.03284 0.00067 0.00000 0.00653 64 2S 0.02015 0.04121 0.00088 0.00000 0.00683 65 7 H 1S -0.00326 -0.00013 -0.00277 -0.00000 0.00003 66 2S -0.01988 -0.00376 -0.01301 -0.00000 0.00071 67 8 H 1S -0.00121 -0.00003 -0.00110 -0.00000 0.00000 68 2S -0.00863 0.00053 -0.00697 -0.00000 0.00008 69 9 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 70 2S -0.00007 0.00000 -0.00014 -0.00000 0.00000 71 10 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 72 2S -0.00006 0.00000 -0.00001 0.00048 -0.00000 73 11 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 74 2S -0.00006 0.00000 -0.00001 0.00048 -0.00000 56 57 58 59 60 56 4YY 0.00105 57 4ZZ 0.00001 0.00103 58 4XY -0.00000 0.00000 0.00088 59 4XZ -0.00000 0.00000 0.00000 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 61 5 H 1S 0.00279 -0.00074 0.00322 -0.00000 -0.00000 62 2S 0.00408 -0.00119 0.00088 -0.00000 0.00000 63 6 H 1S -0.00110 -0.00076 0.00005 -0.00000 -0.00000 64 2S -0.00427 -0.00115 0.00002 0.00000 -0.00000 65 7 H 1S -0.00001 0.00000 0.00002 0.00000 -0.00000 66 2S -0.00048 0.00010 0.00009 0.00000 -0.00000 67 8 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 68 2S -0.00013 0.00002 0.00003 0.00000 -0.00000 69 9 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 71 10 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 72 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 73 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 74 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 61 62 63 64 65 61 5 H 1S 0.21132 62 2S 0.14815 0.26159 63 6 H 1S -0.00045 -0.01074 0.21121 64 2S -0.00986 -0.04386 0.14303 0.24475 65 7 H 1S -0.00000 -0.00051 0.00000 0.00028 0.22180 66 2S -0.00035 -0.00259 0.00028 0.00517 0.15218 67 8 H 1S 0.00000 0.00002 -0.00000 0.00052 0.00000 68 2S 0.00001 0.00029 0.00067 0.00748 0.00059 69 9 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00001 0.00003 71 10 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 72 2S 0.00000 0.00000 -0.00000 0.00000 0.00020 73 11 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 74 2S 0.00000 0.00000 -0.00000 0.00000 0.00020 66 67 68 69 70 66 2S 0.28318 67 8 H 1S 0.00067 0.21586 68 2S 0.00948 0.14235 0.24336 69 9 H 1S -0.00000 -0.00001 -0.00064 0.21500 70 2S 0.00030 -0.00068 -0.00149 0.12955 0.20194 71 10 H 1S 0.00020 0.00000 0.00024 -0.00044 -0.00739 72 2S 0.00327 0.00035 0.00390 -0.00703 -0.02188 73 11 H 1S 0.00020 0.00000 0.00024 -0.00044 -0.00739 74 2S 0.00327 0.00035 0.00390 -0.00703 -0.02188 71 72 73 74 71 10 H 1S 0.21625 72 2S 0.13339 0.23534 73 11 H 1S -0.00055 -0.01002 0.21625 74 2S -0.01002 -0.04451 0.13339 0.23534 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.68082 3 2PX 0.69737 4 2PY 0.71065 5 2PZ 0.69446 6 3S 0.61393 7 3PX 0.33240 8 3PY 0.38088 9 3PZ 0.32857 10 4XX -0.00009 11 4YY -0.00168 12 4ZZ 0.00474 13 4XY 0.00948 14 4XZ 0.01319 15 4YZ 0.00511 16 2 C 1S 1.99159 17 2S 0.67201 18 2PX 0.68629 19 2PY 0.69263 20 2PZ 0.73665 21 3S 0.47422 22 3PX 0.14597 23 3PY 0.18998 24 3PZ 0.60404 25 4XX 0.01328 26 4YY 0.00082 27 4ZZ -0.02437 28 4XY 0.00957 29 4XZ 0.00151 30 4YZ 0.00513 31 3 C 1S 1.99187 32 2S 0.70956 33 2PX 0.70691 34 2PY 0.76056 35 2PZ 0.55069 36 3S 0.49301 37 3PX 0.11820 38 3PY 0.24267 39 3PZ 0.44301 40 4XX 0.01296 41 4YY -0.00049 42 4ZZ -0.02544 43 4XY 0.00820 44 4XZ 0.00094 45 4YZ 0.01461 46 4 C 1S 1.99142 47 2S 0.65007 48 2PX 0.63986 49 2PY 0.62989 50 2PZ 0.76413 51 3S 0.57823 52 3PX 0.19007 53 3PY 0.26886 54 3PZ 0.82938 55 4XX 0.01376 56 4YY 0.00701 57 4ZZ -0.02578 58 4XY 0.00780 59 4XZ 0.00027 60 4YZ 0.00146 61 5 H 1S 0.53043 62 2S 0.48841 63 6 H 1S 0.52907 64 2S 0.47330 65 7 H 1S 0.54306 66 2S 0.45625 67 8 H 1S 0.53478 68 2S 0.45212 69 9 H 1S 0.53522 70 2S 0.39290 71 10 H 1S 0.53583 72 2S 0.37902 73 11 H 1S 0.53583 74 2S 0.37902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179401 0.358818 -0.027099 0.005730 -0.000298 0.000091 2 C 0.358818 5.110762 0.663260 -0.050430 0.003881 -0.017926 3 C -0.027099 0.663260 4.610047 0.534347 -0.023131 -0.023530 4 C 0.005730 -0.050430 0.534347 5.442103 0.337215 0.352187 5 H -0.000298 0.003881 -0.023131 0.337215 0.769202 -0.064902 6 H 0.000091 -0.017926 -0.023530 0.352187 -0.064902 0.742023 7 H -0.018247 -0.088766 0.332097 -0.055809 -0.003455 0.005742 8 H -0.082120 0.347006 -0.028214 -0.019579 0.000315 0.008667 9 H 0.346727 -0.021387 0.002914 -0.000214 0.000004 0.000008 10 H 0.349371 -0.052940 -0.006724 0.000432 0.000004 0.000003 11 H 0.349371 -0.052940 -0.006724 0.000432 0.000004 0.000003 7 8 9 10 11 1 C -0.018247 -0.082120 0.346727 0.349371 0.349371 2 C -0.088766 0.347006 -0.021387 -0.052940 -0.052940 3 C 0.332097 -0.028214 0.002914 -0.006724 -0.006724 4 C -0.055809 -0.019579 -0.000214 0.000432 0.000432 5 H -0.003455 0.000315 0.000004 0.000004 0.000004 6 H 0.005742 0.008667 0.000008 0.000003 0.000003 7 H 0.809347 0.010747 0.000323 0.003668 0.003668 8 H 0.010747 0.743907 -0.002820 0.004495 0.004495 9 H 0.000323 -0.002820 0.676042 -0.036735 -0.036735 10 H 0.003668 0.004495 -0.036735 0.718376 -0.065096 11 H 0.003668 0.004495 -0.036735 -0.065096 0.718376 Mulliken charges: 1 1 C -0.461745 2 C -0.199338 3 C -0.027244 4 C -0.546414 5 H -0.018839 6 H -0.002368 7 H 0.000685 8 H 0.013099 9 H 0.071874 10 H 0.085145 11 H 0.085145 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.219580 2 C -0.186239 3 C -0.026560 4 C -0.567621 Electronic spatial extent (au): = 394.9955 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0507 Y= 3.7370 Z= 0.0000 Tot= 3.8819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4244 YY= -44.3405 ZZ= -32.4658 XY= -2.4789 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9858 YY= -8.9303 ZZ= 2.9444 XY= -2.4789 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8531 YYY= 21.4096 ZZZ= 0.0000 XYY= 2.1242 XXY= 1.4917 XXZ= 0.0000 XZZ= 1.6371 YZZ= 5.7100 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.3936 YYYY= -537.4478 ZZZZ= -44.0123 XXXY= -28.4227 XXXZ= -0.0000 YYYX= -43.0682 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.6205 XXZZ= -23.2561 YYZZ= -94.0269 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.1941 N-N= 1.081077824054D+02 E-N=-5.852344200816D+02 KE= 1.550879252197D+02 Symmetry A' KE= 1.489883193502D+02 Symmetry A" KE= 6.099605869497D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -9.992827 15.883506 2 O -9.947772 15.882556 3 O -9.914228 15.878996 4 O -9.894326 15.885606 5 O -0.560253 1.406267 6 O -0.479809 1.425042 7 O -0.371273 1.382498 8 O -0.313461 1.089762 9 O -0.227207 1.007798 10 O -0.224497 0.931922 11 O -0.200009 1.164360 12 O -0.154922 1.115693 13 O -0.128497 1.056865 14 O -0.095219 1.315211 15 O -0.037301 1.015376 16 O 0.115017 1.102504 17 V 0.281461 1.120386 18 V 0.282882 0.963677 19 V 0.314126 0.870930 20 V 0.337641 0.995231 21 V 0.351012 1.001999 22 V 0.371708 1.091046 23 V 0.394449 1.181939 24 V 0.418785 0.966188 25 V 0.454043 1.505801 26 V 0.524248 1.300757 27 V 0.586703 1.223009 28 V 0.708125 1.621824 29 V 0.747759 1.887968 30 V 0.760321 1.765775 31 V 0.791240 2.015734 32 V 0.809812 2.027847 33 V 0.829466 2.212485 34 V 0.884653 2.205348 35 V 0.900541 1.853195 36 V 0.907879 2.237458 37 V 0.959140 2.239100 38 V 0.999103 2.567732 39 V 1.063123 2.629488 40 V 1.077168 2.785557 41 V 1.091829 2.626393 42 V 1.107028 2.647427 43 V 1.134165 2.624202 44 V 1.142086 2.843190 45 V 1.173579 2.633177 46 V 1.252446 2.283165 47 V 1.362218 2.217442 48 V 1.396025 2.348130 49 V 1.475281 2.332656 50 V 1.595842 2.410530 51 V 1.649811 2.559129 52 V 1.658827 2.546886 53 V 1.829919 2.730475 54 V 1.989270 2.827270 55 V 2.002407 2.995589 56 V 2.047795 3.202542 57 V 2.091285 3.191531 58 V 2.267354 3.185911 59 V 2.289889 3.407220 60 V 2.334854 3.395545 61 V 2.375420 3.537757 62 V 2.395055 3.484085 63 V 2.485135 3.574610 64 V 2.520252 3.509192 65 V 2.591732 3.775065 66 V 2.674195 3.899105 67 V 2.731157 3.748851 68 V 2.886873 4.294282 69 V 3.092918 4.890962 70 V 3.168295 4.502507 71 V 4.317552 10.010124 72 V 4.364244 10.169551 73 V 4.512530 10.111581 74 V 4.680659 10.130056 Total kinetic energy from orbitals= 1.550879252197D+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: C4H7(-1) Storage needed: 16876 in NPA, 22262 in NBO ( 104856885 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -9.86335 2 C 1 S Val( 2S) 1.10080 -0.05810 3 C 1 S Ryd( 3S) 0.00011 1.41698 4 C 1 S Ryd( 4S) 0.00001 4.42129 5 C 1 px Val( 2p) 1.19895 0.11297 6 C 1 px Ryd( 3p) 0.00149 0.81412 7 C 1 py Val( 2p) 1.15529 0.11570 8 C 1 py Ryd( 3p) 0.00119 0.76155 9 C 1 pz Val( 2p) 1.20920 0.11687 10 C 1 pz Ryd( 3p) 0.00025 0.80912 11 C 1 dxy Ryd( 3d) 0.00092 2.39298 12 C 1 dxz Ryd( 3d) 0.00129 2.38176 13 C 1 dyz Ryd( 3d) 0.00068 1.95100 14 C 1 dx2y2 Ryd( 3d) 0.00043 2.17450 15 C 1 dz2 Ryd( 3d) 0.00058 2.32162 16 C 2 S Cor( 1S) 1.99887 -9.76919 17 C 2 S Val( 2S) 0.92810 0.09196 18 C 2 S Ryd( 3S) 0.00097 1.26555 19 C 2 S Ryd( 4S) 0.00004 4.34992 20 C 2 px Val( 2p) 1.14866 0.20403 21 C 2 px Ryd( 3p) 0.00333 1.16197 22 C 2 py Val( 2p) 1.01150 0.20901 23 C 2 py Ryd( 3p) 0.00447 0.93494 24 C 2 pz Val( 2p) 1.34795 0.13747 25 C 2 pz Ryd( 3p) 0.00659 0.84981 26 C 2 dxy Ryd( 3d) 0.00056 2.63170 27 C 2 dxz Ryd( 3d) 0.00023 2.06892 28 C 2 dyz Ryd( 3d) 0.00044 2.20773 29 C 2 dx2y2 Ryd( 3d) 0.00082 2.59173 30 C 2 dz2 Ryd( 3d) 0.00042 2.46481 31 C 3 S Cor( 1S) 1.99888 -9.79681 32 C 3 S Val( 2S) 0.96425 0.07711 33 C 3 S Ryd( 3S) 0.00096 1.31112 34 C 3 S Ryd( 4S) 0.00002 4.30581 35 C 3 px Val( 2p) 1.15552 0.19822 36 C 3 px Ryd( 3p) 0.00494 1.25820 37 C 3 py Val( 2p) 1.10348 0.20098 38 C 3 py Ryd( 3p) 0.00439 0.95232 39 C 3 pz Val( 2p) 1.00360 0.15014 40 C 3 pz Ryd( 3p) 0.00148 0.84958 41 C 3 dxy Ryd( 3d) 0.00049 2.63533 42 C 3 dxz Ryd( 3d) 0.00010 2.05638 43 C 3 dyz Ryd( 3d) 0.00165 2.18823 44 C 3 dx2y2 Ryd( 3d) 0.00101 2.58778 45 C 3 dz2 Ryd( 3d) 0.00047 2.46305 46 C 4 S Cor( 1S) 1.99955 -9.78785 47 C 4 S Val( 2S) 1.05858 0.02857 48 C 4 S Ryd( 3S) 0.00017 1.17228 49 C 4 S Ryd( 4S) 0.00001 4.38678 50 C 4 px Val( 2p) 1.12816 0.22793 51 C 4 px Ryd( 3p) 0.00354 1.08361 52 C 4 py Val( 2p) 1.04993 0.22568 53 C 4 py Ryd( 3p) 0.00327 0.90737 54 C 4 pz Val( 2p) 1.59276 0.13678 55 C 4 pz Ryd( 3p) 0.00690 0.85142 56 C 4 dxy Ryd( 3d) 0.00064 2.46679 57 C 4 dxz Ryd( 3d) 0.00002 2.01182 58 C 4 dyz Ryd( 3d) 0.00012 2.08686 59 C 4 dx2y2 Ryd( 3d) 0.00079 2.47763 60 C 4 dz2 Ryd( 3d) 0.00058 2.37817 61 H 5 S Val( 1S) 0.85011 0.29776 62 H 5 S Ryd( 2S) 0.00082 0.83917 63 H 6 S Val( 1S) 0.84232 0.30143 64 H 6 S Ryd( 2S) 0.00087 0.85053 65 H 7 S Val( 1S) 0.82872 0.27438 66 H 7 S Ryd( 2S) 0.00187 0.79521 67 H 8 S Val( 1S) 0.82296 0.29140 68 H 8 S Ryd( 2S) 0.00143 0.82381 69 H 9 S Val( 1S) 0.80625 0.24207 70 H 9 S Ryd( 2S) 0.00135 0.80528 71 H 10 S Val( 1S) 0.81338 0.24734 72 H 10 S Ryd( 2S) 0.00334 0.82017 73 H 11 S Val( 1S) 0.81338 0.24734 74 H 11 S Ryd( 2S) 0.00334 0.82017 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.67067 1.99947 4.66423 0.00696 6.67067 C 2 -0.45294 1.99887 4.43620 0.01787 6.45294 C 3 -0.24123 1.99888 4.22685 0.01550 6.24123 C 4 -0.84502 1.99955 4.82944 0.01603 6.84502 H 5 0.14907 0.00000 0.85011 0.00082 0.85093 H 6 0.15681 0.00000 0.84232 0.00087 0.84319 H 7 0.16941 0.00000 0.82872 0.00187 0.83059 H 8 0.17561 0.00000 0.82296 0.00143 0.82439 H 9 0.19241 0.00000 0.80625 0.00135 0.80759 H 10 0.18328 0.00000 0.81338 0.00334 0.81672 H 11 0.18328 0.00000 0.81338 0.00334 0.81672 ======================================================================= * Total * -1.00000 7.99678 23.93384 0.06938 32.00000 Natural Population -------------------------------------------------------- Core 7.99678 ( 99.9597% of 8) Valence 23.93384 ( 99.7243% of 24) Natural Minimal Basis 31.93062 ( 99.7832% of 32) Natural Rydberg Basis 0.06938 ( 0.2168% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.56) C 2 [core]2S( 0.93)2p( 3.51)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 1.06)2p( 3.77)3p( 0.01) H 5 1S( 0.85) H 6 1S( 0.84) H 7 1S( 0.83) H 8 1S( 0.82) H 9 1S( 0.81) H 10 1S( 0.81) H 11 1S( 0.81) 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 31.44525 0.55475 4 11 0 1 1 1 0.38 2(2) 1.90 31.21766 0.78234 4 11 0 1 1 1 0.62 3(3) 1.90 31.44525 0.55475 4 11 0 1 1 1 0.38 4(1) 1.80 31.44525 0.55475 4 11 0 1 1 1 0.38 5(2) 1.80 31.21766 0.78234 4 11 0 1 1 1 0.62 6(3) 1.80 31.44525 0.55475 4 11 0 1 1 1 0.38 7(1) 1.70 31.44525 0.55475 4 11 0 1 1 1 0.38 8(2) 1.70 31.21766 0.78234 4 11 0 1 1 1 0.62 9(3) 1.70 31.44525 0.55475 4 11 0 1 1 1 0.38 10(1) 1.60 31.44525 0.55475 4 11 0 1 1 1 0.38 11(2) 1.60 31.21766 0.78234 4 11 0 1 1 1 0.62 12(3) 1.60 31.44525 0.55475 4 11 0 1 1 1 0.38 13(1) 1.50 31.44525 0.55475 4 11 0 1 0 1 0.38 14(2) 1.50 31.44525 0.55475 4 11 0 1 0 1 0.38 15(1) 1.90 31.44525 0.55475 4 11 0 1 1 1 0.38 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 7.99680 ( 99.960% of 8) Valence Lewis 23.44845 ( 97.702% of 24) ================== ============================ Total Lewis 31.44525 ( 98.266% of 32) ----------------------------------------------------- Valence non-Lewis 0.51061 ( 1.596% of 32) Rydberg non-Lewis 0.04414 ( 0.138% of 32) ================== ============================ Total non-Lewis 0.55475 ( 1.734% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98596) BD ( 1) C 1 - C 2 ( 53.64%) 0.7324* C 1 s( 28.41%)p 2.52( 71.56%)d 0.00( 0.03%) 0.0003 0.5330 -0.0020 0.0014 -0.3995 -0.0044 -0.7456 0.0128 0.0000 0.0000 0.0122 0.0000 0.0000 -0.0076 -0.0083 ( 46.36%) 0.6809* C 2 s( 29.59%)p 2.38( 70.38%)d 0.00( 0.03%) -0.0001 0.5439 -0.0047 -0.0015 0.3480 -0.0101 0.7628 0.0281 0.0000 0.0000 0.0133 0.0000 0.0000 -0.0064 -0.0106 2. (1.99437) BD ( 1) C 1 - H 9 ( 59.69%) 0.7726* C 1 s( 23.40%)p 3.27( 76.53%)d 0.00( 0.07%) 0.0000 0.4838 -0.0016 -0.0006 -0.5789 0.0045 0.6558 0.0026 -0.0000 0.0000 -0.0233 -0.0000 -0.0000 -0.0042 -0.0118 ( 40.31%) 0.6349* H 9 s(100.00%) 1.0000 -0.0000 3. (1.99217) BD ( 1) C 1 - H 10 ( 59.86%) 0.7737* C 1 s( 24.08%)p 3.15( 75.85%)d 0.00( 0.07%) -0.0000 0.4907 0.0015 -0.0004 0.5022 0.0009 0.0817 0.0073 0.7067 0.0040 0.0027 0.0211 0.0067 0.0082 0.0116 ( 40.14%) 0.6336* H 10 s(100.00%) 1.0000 0.0061 4. (1.99217) BD ( 1) C 1 - H 11 ( 59.86%) 0.7737* C 1 s( 24.08%)p 3.15( 75.85%)d 0.00( 0.07%) -0.0000 0.4907 0.0015 -0.0004 0.5022 0.0009 0.0817 0.0073 -0.7067 -0.0040 0.0027 -0.0211 -0.0067 0.0082 0.0116 ( 40.14%) 0.6336* H 11 s(100.00%) 1.0000 0.0061 5. (1.98480) BD ( 1) C 2 - C 3 ( 49.58%) 0.7041* C 2 s( 40.36%)p 1.48( 59.59%)d 0.00( 0.04%) 0.0001 0.6351 -0.0149 0.0016 0.4231 0.0141 -0.6442 -0.0415 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0046 -0.0129 ( 50.42%) 0.7101* C 3 s( 39.84%)p 1.51( 60.12%)d 0.00( 0.04%) 0.0001 0.6309 -0.0185 0.0001 -0.4077 -0.0113 0.6588 0.0288 0.0000 0.0000 -0.0139 0.0000 0.0000 -0.0091 -0.0124 6. (1.97156) BD ( 2) C 2 - C 3 ( 60.93%) 0.7805* C 2 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 0.9993 -0.0328 0.0000 0.0129 -0.0150 0.0000 0.0000 ( 39.07%) 0.6251* C 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0039 0.0000 -0.0108 0.0331 0.0000 0.0000 7. (1.97825) BD ( 1) C 2 - H 8 ( 58.95%) 0.7678* C 2 s( 30.04%)p 2.33( 69.90%)d 0.00( 0.05%) 0.0005 -0.5479 -0.0170 0.0002 0.8360 0.0040 0.0092 0.0014 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0190 0.0125 ( 41.05%) 0.6407* H 8 s(100.00%) -1.0000 -0.0024 8. (1.98199) BD ( 1) C 3 - C 4 ( 52.77%) 0.7264* C 3 s( 32.11%)p 2.11( 67.87%)d 0.00( 0.02%) -0.0001 0.5667 0.0022 -0.0002 -0.3378 0.0162 -0.7512 -0.0069 0.0000 0.0000 0.0101 0.0000 0.0000 -0.0045 -0.0091 ( 47.23%) 0.6873* C 4 s( 34.71%)p 1.88( 65.26%)d 0.00( 0.04%) 0.0003 0.5891 -0.0026 0.0011 0.3807 0.0244 0.7114 0.0295 0.0000 0.0000 0.0125 0.0000 0.0000 -0.0084 -0.0121 9. (1.98055) BD ( 1) C 3 - H 7 ( 58.66%) 0.7659* C 3 s( 28.06%)p 2.56( 71.87%)d 0.00( 0.07%) -0.0004 0.5295 0.0152 0.0000 0.8474 -0.0066 0.0185 -0.0166 0.0000 0.0000 0.0052 0.0000 0.0000 0.0224 -0.0146 ( 41.34%) 0.6429* H 7 s(100.00%) 1.0000 0.0019 10. (1.99544) BD ( 1) C 4 - H 5 ( 57.46%) 0.7580* C 4 s( 32.04%)p 2.12( 67.90%)d 0.00( 0.06%) -0.0001 0.5660 -0.0003 -0.0004 0.4338 0.0085 -0.6997 -0.0340 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0089 -0.0135 ( 42.54%) 0.6522* H 5 s(100.00%) 1.0000 0.0004 11. (1.99289) BD ( 1) C 4 - H 6 ( 57.84%) 0.7605* C 4 s( 33.20%)p 2.01( 66.74%)d 0.00( 0.07%) 0.0002 -0.5762 -0.0021 0.0004 0.8152 0.0338 0.0391 0.0141 0.0000 0.0000 -0.0022 0.0000 0.0000 -0.0212 0.0140 ( 42.16%) 0.6493* H 6 s(100.00%) -1.0000 -0.0007 12. (1.99947) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0002 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99888) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0004 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 14. (1.99889) CR ( 1) C 3 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 15. (1.99955) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.59830) LP ( 1) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0588 0.0000 0.0028 0.0019 0.0000 0.0000 17. (0.00230) RY*( 1) C 1 s( 0.75%)p99.99( 88.51%)d14.22( 10.73%) 0.0000 -0.0082 0.0855 0.0130 -0.0074 -0.7603 0.0112 0.5541 0.0000 -0.0000 0.1645 0.0000 0.0000 0.2789 0.0493 18. (0.00102) RY*( 2) C 1 s( 0.00%)p 1.00( 4.33%)d22.11( 95.67%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0261 0.2064 -0.0000 0.5876 0.7820 0.0000 0.0000 19. (0.00041) RY*( 3) C 1 s( 17.90%)p 4.48( 80.20%)d 0.11( 1.90%) 0.0000 -0.0104 0.4221 -0.0265 -0.0047 0.5840 0.0033 0.6789 -0.0000 -0.0000 0.1280 -0.0000 -0.0000 0.0319 0.0396 20. (0.00019) RY*( 4) C 1 s( 0.00%)p 1.00( 93.51%)d 0.07( 6.49%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0030 0.9670 -0.0000 -0.0007 -0.2548 -0.0000 -0.0000 21. (0.00003) RY*( 5) C 1 s( 10.99%)p 0.87( 9.57%)d 7.23( 79.44%) 22. (0.00002) RY*( 6) C 1 s( 69.82%)p 0.15( 10.33%)d 0.28( 19.85%) 23. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 2.26%)d43.23( 97.74%) 24. (0.00000) RY*( 8) C 1 s( 83.27%)p 0.03( 2.20%)d 0.17( 14.53%) 25. (0.00000) RY*( 9) C 1 s( 0.08%)p93.44( 7.73%)d99.99( 92.19%) 26. (0.00000) RY*(10) C 1 s( 17.21%)p 0.09( 1.57%)d 4.72( 81.22%) 27. (0.00420) RY*( 1) C 2 s( 0.00%)p 1.00( 98.94%)d 0.01( 1.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0309 0.9942 0.0000 0.0990 -0.0287 0.0000 0.0000 28. (0.00355) RY*( 2) C 2 s( 2.84%)p30.43( 86.38%)d 3.80( 10.79%) -0.0000 0.0011 0.1658 0.0300 0.0062 0.9016 0.0050 0.2254 0.0000 0.0000 -0.0481 0.0000 0.0000 0.3241 0.0219 29. (0.00215) RY*( 3) C 2 s( 5.45%)p17.04( 92.95%)d 0.29( 1.60%) -0.0000 0.0115 0.2329 -0.0128 0.0124 -0.2784 -0.0481 0.9217 0.0000 0.0000 -0.1258 0.0000 0.0000 -0.0018 -0.0121 30. (0.00031) RY*( 4) C 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 0.0280 0.0000 0.0036 0.9995 0.0000 0.0000 31. (0.00027) RY*( 5) C 2 s( 71.44%)p 0.09( 6.72%)d 0.31( 21.84%) -0.0000 0.0011 0.8447 -0.0279 0.0242 -0.1576 -0.0058 -0.2044 0.0000 0.0000 0.4138 0.0000 0.0000 0.2077 0.0632 32. (0.00007) RY*( 6) C 2 s( 33.79%)p 0.12( 3.91%)d 1.84( 62.29%) 33. (0.00004) RY*( 7) C 2 s( 35.52%)p 0.13( 4.70%)d 1.68( 59.78%) 34. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 1.00%)d99.14( 99.00%) 35. (0.00000) RY*( 9) C 2 s( 44.49%)p 0.11( 5.11%)d 1.13( 50.40%) 36. (0.00001) RY*(10) C 2 s( 6.47%)p 0.05( 0.35%)d14.40( 93.17%) 37. (0.00496) RY*( 1) C 3 s( 0.41%)p99.99( 92.94%)d16.17( 6.65%) 0.0000 -0.0008 0.0596 0.0236 -0.0182 -0.9400 -0.0127 -0.2131 -0.0000 -0.0000 -0.0379 -0.0000 -0.0000 0.2548 0.0097 38. (0.00357) RY*( 2) C 3 s( 5.05%)p18.38( 92.87%)d 0.41( 2.07%) -0.0000 0.0061 0.2242 0.0151 -0.0252 0.2464 0.0282 -0.9309 -0.0000 -0.0000 -0.1315 -0.0000 -0.0000 0.0562 0.0168 39. (0.00329) RY*( 3) C 3 s( 0.00%)p 1.00( 40.39%)d 1.48( 59.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0235 0.6351 0.0000 -0.0410 0.7710 0.0000 0.0000 40. (0.00024) RY*( 4) C 3 s( 74.44%)p 0.06( 4.36%)d 0.28( 21.21%) -0.0000 -0.0026 0.8521 -0.1350 -0.0218 0.0737 0.0143 0.1935 0.0000 0.0000 0.3236 0.0000 0.0000 0.2993 -0.1331 41. (0.00005) RY*( 5) C 3 s( 18.67%)p 0.26( 4.80%)d 4.10( 76.53%) 42. (0.00002) RY*( 6) C 3 s( 14.07%)p 0.33( 4.61%)d 5.78( 81.32%) 43. (0.00003) RY*( 7) C 3 s( 23.31%)p 0.01( 0.13%)d 3.28( 76.55%) 44. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 59.66%)d 0.68( 40.34%) 45. (0.00000) RY*( 9) C 3 s( 64.04%)p 0.01( 0.43%)d 0.55( 35.54%) 46. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 47. (0.00227) RY*( 1) C 4 s( 2.13%)p42.99( 91.60%)d 2.94( 6.27%) -0.0000 -0.0044 0.1447 0.0186 -0.0220 0.8005 0.0114 -0.5240 0.0000 0.0000 0.1113 0.0000 0.0000 0.2211 0.0371 48. (0.00150) RY*( 2) C 4 s( 0.00%)p 1.00( 92.03%)d 0.09( 7.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0557 0.9577 0.0000 0.0736 0.2725 0.0000 0.0000 49. (0.00046) RY*( 3) C 4 s( 16.78%)p 4.86( 81.58%)d 0.10( 1.64%) -0.0000 -0.0082 0.4059 -0.0546 0.0297 -0.5498 0.0379 -0.7149 -0.0000 -0.0000 0.1124 -0.0000 -0.0000 -0.0104 -0.0605 50. (0.00005) RY*( 4) C 4 s( 71.39%)p 0.24( 17.02%)d 0.16( 11.59%) 51. (0.00002) RY*( 5) C 4 s( 8.20%)p 0.08( 0.68%)d11.11( 91.12%) 52. (0.00000) RY*( 6) C 4 s( 92.15%)p 0.01( 1.26%)d 0.07( 6.59%) 53. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 54. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 7.46%)d12.40( 92.54%) 55. (0.00000) RY*( 9) C 4 s( 0.83%)p 8.12( 6.72%)d99.99( 92.46%) 56. (0.00000) RY*(10) C 4 s( 8.58%)p 0.15( 1.25%)d10.52( 90.18%) 57. (0.00082) RY*( 1) H 5 s(100.00%) -0.0004 1.0000 58. (0.00087) RY*( 1) H 6 s(100.00%) -0.0007 1.0000 59. (0.00188) RY*( 1) H 7 s(100.00%) -0.0019 1.0000 60. (0.00144) RY*( 1) H 8 s(100.00%) -0.0024 1.0000 61. (0.00135) RY*( 1) H 9 s(100.00%) 0.0000 1.0000 62. (0.00338) RY*( 1) H 10 s(100.00%) -0.0061 1.0000 63. (0.00338) RY*( 1) H 11 s(100.00%) -0.0061 1.0000 64. (0.01429) BD*( 1) C 1 - C 2 ( 46.36%) 0.6809* C 1 s( 28.41%)p 2.52( 71.56%)d 0.00( 0.03%) -0.0003 -0.5330 0.0020 -0.0014 0.3995 0.0044 0.7456 -0.0128 -0.0000 -0.0000 -0.0122 -0.0000 -0.0000 0.0076 0.0083 ( 53.64%) -0.7324* C 2 s( 29.59%)p 2.38( 70.38%)d 0.00( 0.03%) 0.0001 -0.5439 0.0047 0.0015 -0.3480 0.0101 -0.7628 -0.0281 -0.0000 -0.0000 -0.0133 -0.0000 -0.0000 0.0064 0.0106 65. (0.00381) BD*( 1) C 1 - H 9 ( 40.31%) 0.6349* C 1 s( 23.40%)p 3.27( 76.53%)d 0.00( 0.07%) -0.0000 -0.4838 0.0016 0.0006 0.5789 -0.0045 -0.6558 -0.0026 0.0000 -0.0000 0.0233 0.0000 0.0000 0.0042 0.0118 ( 59.69%) -0.7726* H 9 s(100.00%) -1.0000 0.0000 66. (0.02284) BD*( 1) C 1 - H 10 ( 40.14%) 0.6336* C 1 s( 24.08%)p 3.15( 75.85%)d 0.00( 0.07%) 0.0000 -0.4907 -0.0015 0.0004 -0.5022 -0.0009 -0.0817 -0.0073 -0.7067 -0.0040 -0.0027 -0.0211 -0.0067 -0.0082 -0.0116 ( 59.86%) -0.7737* H 10 s(100.00%) -1.0000 -0.0061 67. (0.02284) BD*( 1) C 1 - H 11 ( 40.14%) 0.6336* C 1 s( 24.08%)p 3.15( 75.85%)d 0.00( 0.07%) 0.0000 -0.4907 -0.0015 0.0004 -0.5022 -0.0009 -0.0817 -0.0073 0.7067 0.0040 -0.0027 0.0211 0.0067 -0.0082 -0.0116 ( 59.86%) -0.7737* H 11 s(100.00%) -1.0000 -0.0061 68. (0.01304) BD*( 1) C 2 - C 3 ( 50.42%) 0.7101* C 2 s( 40.36%)p 1.48( 59.59%)d 0.00( 0.04%) 0.0001 0.6351 -0.0149 0.0016 0.4231 0.0141 -0.6442 -0.0415 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0046 -0.0129 ( 49.58%) -0.7041* C 3 s( 39.84%)p 1.51( 60.12%)d 0.00( 0.04%) 0.0001 0.6309 -0.0185 0.0001 -0.4077 -0.0113 0.6588 0.0288 0.0000 0.0000 -0.0139 0.0000 0.0000 -0.0091 -0.0124 69. (0.38268) BD*( 2) C 2 - C 3 ( 39.07%) 0.6251* C 2 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 -0.9993 0.0328 -0.0000 -0.0129 0.0150 -0.0000 -0.0000 ( 60.93%) -0.7805* C 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9994 0.0039 -0.0000 0.0108 -0.0331 -0.0000 -0.0000 70. (0.01863) BD*( 1) C 2 - H 8 ( 41.05%) 0.6407* C 2 s( 30.04%)p 2.33( 69.90%)d 0.00( 0.05%) -0.0005 0.5479 0.0170 -0.0002 -0.8360 -0.0040 -0.0092 -0.0014 -0.0000 -0.0000 0.0025 -0.0000 -0.0000 0.0190 -0.0125 ( 58.95%) -0.7678* H 8 s(100.00%) 1.0000 0.0024 71. (0.00971) BD*( 1) C 3 - C 4 ( 47.23%) 0.6873* C 3 s( 32.11%)p 2.11( 67.87%)d 0.00( 0.02%) 0.0001 -0.5667 -0.0022 0.0002 0.3378 -0.0162 0.7512 0.0069 -0.0000 -0.0000 -0.0101 -0.0000 -0.0000 0.0045 0.0091 ( 52.77%) -0.7264* C 4 s( 34.71%)p 1.88( 65.26%)d 0.00( 0.04%) -0.0003 -0.5891 0.0026 -0.0011 -0.3807 -0.0244 -0.7114 -0.0295 -0.0000 -0.0000 -0.0125 -0.0000 -0.0000 0.0084 0.0121 72. (0.01709) BD*( 1) C 3 - H 7 ( 41.34%) 0.6429* C 3 s( 28.06%)p 2.56( 71.87%)d 0.00( 0.07%) 0.0004 -0.5295 -0.0152 -0.0000 -0.8474 0.0066 -0.0185 0.0166 -0.0000 -0.0000 -0.0052 -0.0000 -0.0000 -0.0224 0.0146 ( 58.66%) -0.7659* H 7 s(100.00%) -1.0000 -0.0019 73. (0.00216) BD*( 1) C 4 - H 5 ( 42.54%) 0.6522* C 4 s( 32.04%)p 2.12( 67.90%)d 0.00( 0.06%) 0.0001 -0.5660 0.0003 0.0004 -0.4338 -0.0085 0.6997 0.0340 -0.0000 -0.0000 0.0194 -0.0000 -0.0000 0.0089 0.0135 ( 57.46%) -0.7580* H 5 s(100.00%) -1.0000 -0.0004 74. (0.00353) BD*( 1) C 4 - H 6 ( 42.16%) 0.6493* C 4 s( 33.20%)p 2.01( 66.74%)d 0.00( 0.07%) -0.0002 0.5762 0.0021 -0.0004 -0.8152 -0.0338 -0.0391 -0.0141 -0.0000 -0.0000 0.0022 -0.0000 -0.0000 0.0212 -0.0140 ( 57.84%) -0.7605* H 6 s(100.00%) 1.0000 0.0007 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 90.0 242.7 90.0 241.1 1.5 90.0 66.9 4.2 2. BD ( 1) C 1 - H 9 90.0 133.2 90.0 131.1 2.1 -- -- -- 3. BD ( 1) C 1 - H 10 35.3 7.9 35.7 10.0 1.3 -- -- -- 4. BD ( 1) C 1 - H 11 144.7 7.9 144.3 10.0 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 302.7 -- -- -- 90.0 121.4 1.3 6. BD ( 2) C 2 - C 3 90.0 302.7 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - H 8 90.0 182.7 90.0 180.7 2.0 -- -- -- 8. BD ( 1) C 3 - C 4 90.0 242.7 90.0 247.0 4.3 90.0 61.3 1.4 9. BD ( 1) C 3 - H 7 90.0 2.7 90.0 0.1 2.6 -- -- -- 10. BD ( 1) C 4 - H 5 90.0 302.7 90.0 301.1 1.6 -- -- -- 16. LP ( 1) C 4 -- -- 0.0 0.0 -- -- -- -- 69. BD*( 2) C 2 - C 3 90.0 302.7 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 37. RY*( 1) C 3 2.43 1.77 0.059 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 1 - H 9 0.79 0.98 0.025 1. BD ( 1) C 1 - C 2 / 66. BD*( 1) C 1 - H 10 0.68 0.99 0.023 1. BD ( 1) C 1 - C 2 / 67. BD*( 1) C 1 - H 11 0.68 0.99 0.023 1. BD ( 1) C 1 - C 2 / 68. BD*( 1) C 2 - C 3 2.15 1.33 0.048 1. BD ( 1) C 1 - C 2 / 71. BD*( 1) C 3 - C 4 4.03 1.03 0.058 2. BD ( 1) C 1 - H 9 / 28. RY*( 2) C 2 0.53 1.74 0.027 2. BD ( 1) C 1 - H 9 / 68. BD*( 1) C 2 - C 3 2.41 1.29 0.050 3. BD ( 1) C 1 - H 10 / 27. RY*( 1) C 2 0.83 1.17 0.028 3. BD ( 1) C 1 - H 10 / 64. BD*( 1) C 1 - C 2 0.60 0.93 0.021 3. BD ( 1) C 1 - H 10 / 69. BD*( 2) C 2 - C 3 1.23 0.62 0.027 3. BD ( 1) C 1 - H 10 / 70. BD*( 1) C 2 - H 8 1.40 1.00 0.033 4. BD ( 1) C 1 - H 11 / 27. RY*( 1) C 2 0.83 1.17 0.028 4. BD ( 1) C 1 - H 11 / 64. BD*( 1) C 1 - C 2 0.60 0.93 0.021 4. BD ( 1) C 1 - H 11 / 69. BD*( 2) C 2 - C 3 1.23 0.62 0.027 4. BD ( 1) C 1 - H 11 / 70. BD*( 1) C 2 - H 8 1.40 1.00 0.033 5. BD ( 1) C 2 - C 3 / 17. RY*( 1) C 1 1.08 1.52 0.036 5. BD ( 1) C 2 - C 3 / 47. RY*( 1) C 4 1.25 1.80 0.042 5. BD ( 1) C 2 - C 3 / 64. BD*( 1) C 1 - C 2 1.72 1.12 0.039 5. BD ( 1) C 2 - C 3 / 65. BD*( 1) C 1 - H 9 0.66 1.12 0.024 5. BD ( 1) C 2 - C 3 / 70. BD*( 1) C 2 - H 8 2.12 1.19 0.045 5. BD ( 1) C 2 - C 3 / 71. BD*( 1) C 3 - C 4 2.36 1.17 0.047 5. BD ( 1) C 2 - C 3 / 72. BD*( 1) C 3 - H 7 1.70 1.18 0.040 5. BD ( 1) C 2 - C 3 / 73. BD*( 1) C 4 - H 5 0.72 1.21 0.026 6. BD ( 2) C 2 - C 3 / 48. RY*( 2) C 4 0.92 0.96 0.027 6. BD ( 2) C 2 - C 3 / 66. BD*( 1) C 1 - H 10 2.90 0.65 0.039 6. BD ( 2) C 2 - C 3 / 67. BD*( 1) C 1 - H 11 2.90 0.65 0.039 6. BD ( 2) C 2 - C 3 / 69. BD*( 2) C 2 - C 3 2.30 0.32 0.027 7. BD ( 1) C 2 - H 8 / 38. RY*( 2) C 3 1.57 1.24 0.040 7. BD ( 1) C 2 - H 8 / 66. BD*( 1) C 1 - H 10 0.64 0.90 0.022 7. BD ( 1) C 2 - H 8 / 67. BD*( 1) C 1 - H 11 0.64 0.90 0.022 7. BD ( 1) C 2 - H 8 / 68. BD*( 1) C 2 - C 3 2.80 1.24 0.053 7. BD ( 1) C 2 - H 8 / 72. BD*( 1) C 3 - H 7 5.54 0.95 0.065 8. BD ( 1) C 3 - C 4 / 28. RY*( 2) C 2 1.88 1.74 0.051 8. BD ( 1) C 3 - C 4 / 64. BD*( 1) C 1 - C 2 5.49 0.94 0.064 8. BD ( 1) C 3 - C 4 / 68. BD*( 1) C 2 - C 3 3.30 1.30 0.058 9. BD ( 1) C 3 - H 7 / 28. RY*( 2) C 2 0.56 1.71 0.028 9. BD ( 1) C 3 - H 7 / 29. RY*( 3) C 2 0.92 1.18 0.030 9. BD ( 1) C 3 - H 7 / 47. RY*( 1) C 4 0.51 1.59 0.026 9. BD ( 1) C 3 - H 7 / 68. BD*( 1) C 2 - C 3 1.57 1.26 0.040 9. BD ( 1) C 3 - H 7 / 70. BD*( 1) C 2 - H 8 5.20 0.98 0.064 9. BD ( 1) C 3 - H 7 / 74. BD*( 1) C 4 - H 6 1.45 1.00 0.034 10. BD ( 1) C 4 - H 5 / 37. RY*( 1) C 3 1.15 1.66 0.039 10. BD ( 1) C 4 - H 5 / 68. BD*( 1) C 2 - C 3 1.77 1.23 0.042 11. BD ( 1) C 4 - H 6 / 38. RY*( 2) C 3 1.07 1.22 0.032 11. BD ( 1) C 4 - H 6 / 72. BD*( 1) C 3 - H 7 2.36 0.93 0.042 13. CR ( 1) C 2 / 19. RY*( 3) C 1 0.93 10.67 0.089 13. CR ( 1) C 2 / 38. RY*( 2) C 3 3.52 10.74 0.174 13. CR ( 1) C 2 / 68. BD*( 1) C 2 - C 3 1.94 10.74 0.129 13. CR ( 1) C 2 / 71. BD*( 1) C 3 - C 4 0.96 10.44 0.089 13. CR ( 1) C 2 / 72. BD*( 1) C 3 - H 7 1.12 10.45 0.097 14. CR ( 1) C 3 / 29. RY*( 3) C 2 3.12 10.69 0.163 14. CR ( 1) C 3 / 49. RY*( 3) C 4 1.15 10.74 0.099 14. CR ( 1) C 3 / 64. BD*( 1) C 1 - C 2 1.09 10.42 0.095 14. CR ( 1) C 3 / 68. BD*( 1) C 2 - C 3 1.82 10.77 0.125 14. CR ( 1) C 3 / 70. BD*( 1) C 2 - H 8 1.01 10.49 0.092 15. CR ( 1) C 4 / 38. RY*( 2) C 3 0.58 10.75 0.070 15. CR ( 1) C 4 / 72. BD*( 1) C 3 - H 7 0.61 10.47 0.072 16. LP ( 1) C 4 / 44. RY*( 8) C 3 1.49 1.26 0.043 16. LP ( 1) C 4 / 48. RY*( 2) C 4 0.62 0.81 0.022 16. LP ( 1) C 4 / 69. BD*( 2) C 2 - C 3 57.45 0.17 0.088 69. BD*( 2) C 2 - C 3 / 27. RY*( 1) C 2 3.33 0.56 0.088 69. BD*( 2) C 2 - C 3 / 30. RY*( 4) C 2 0.53 1.90 0.065 69. BD*( 2) C 2 - C 3 / 39. RY*( 3) C 3 2.53 1.34 0.119 69. BD*( 2) C 2 - C 3 / 48. RY*( 2) C 4 0.62 0.64 0.041 69. BD*( 2) C 2 - C 3 / 66. BD*( 1) C 1 - H 10 1.60 0.33 0.046 69. BD*( 2) C 2 - C 3 / 67. BD*( 1) C 1 - H 11 1.60 0.33 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H7) 1. BD ( 1) C 1 - C 2 1.98596 -0.35843 71(v),37(v),68(g),65(g) 66(g),67(g) 2. BD ( 1) C 1 - H 9 1.99437 -0.31698 68(v),28(v) 3. BD ( 1) C 1 - H 10 1.99217 -0.31314 69(v),70(v),27(v),64(g) 4. BD ( 1) C 1 - H 11 1.99217 -0.31314 69(v),70(v),27(v),64(g) 5. BD ( 1) C 2 - C 3 1.98480 -0.49843 71(g),70(g),64(g),72(g) 47(v),17(v),73(v),65(v) 6. BD ( 2) C 2 - C 3 1.97156 -0.01528 66(v),67(v),69(g),48(v) 7. BD ( 1) C 2 - H 8 1.97825 -0.27040 72(v),68(g),38(v),66(v) 67(v) 8. BD ( 1) C 3 - C 4 1.98199 -0.32312 64(v),68(g),28(v) 9. BD ( 1) C 3 - H 7 1.98055 -0.28979 70(v),68(g),74(v),29(v) 28(v),47(v) 10. BD ( 1) C 4 - H 5 1.99544 -0.25377 68(v),37(v) 11. BD ( 1) C 4 - H 6 1.99289 -0.25582 72(v),38(v) 12. CR ( 1) C 1 1.99947 -9.86307 13. CR ( 1) C 2 1.99888 -9.76963 38(v),68(g),72(v),71(v) 19(v) 14. CR ( 1) C 3 1.99889 -9.79723 29(v),68(g),49(v),64(v) 70(v) 15. CR ( 1) C 4 1.99955 -9.78780 72(v),38(v),68(v) 16. LP ( 1) C 4 1.59830 0.13242 69(v),44(v),48(g) 17. RY*( 1) C 1 0.00230 1.02629 18. RY*( 2) C 1 0.00102 2.09476 19. RY*( 3) C 1 0.00041 0.89804 20. RY*( 4) C 1 0.00019 0.86574 21. RY*( 5) C 1 0.00003 2.24250 22. RY*( 6) C 1 0.00002 2.13766 23. RY*( 7) C 1 0.00000 2.17568 24. RY*( 8) C 1 0.00000 3.75088 25. RY*( 9) C 1 0.00000 2.10134 26. RY*( 10) C 1 0.00000 2.13955 27. RY*( 1) C 2 0.00420 0.85989 28. RY*( 2) C 2 0.00355 1.41865 29. RY*( 3) C 2 0.00215 0.88812 30. RY*( 4) C 2 0.00031 2.20518 31. RY*( 5) C 2 0.00027 1.59098 32. RY*( 6) C 2 0.00007 2.44885 33. RY*( 7) C 2 0.00004 3.15336 34. RY*( 8) C 2 0.00000 2.06426 35. RY*( 9) C 2 0.00000 3.32064 36. RY*( 10) C 2 0.00001 2.55512 37. RY*( 1) C 3 0.00496 1.40794 38. RY*( 2) C 3 0.00357 0.96702 39. RY*( 3) C 3 0.00329 1.64510 40. RY*( 4) C 3 0.00024 1.80307 41. RY*( 5) C 3 0.00005 2.27976 42. RY*( 6) C 3 0.00002 2.34235 43. RY*( 7) C 3 0.00003 3.03807 44. RY*( 8) C 3 0.00000 1.39418 45. RY*( 9) C 3 0.00000 3.65729 46. RY*( 10) C 3 0.00000 2.05304 47. RY*( 1) C 4 0.00227 1.29901 48. RY*( 2) C 4 0.00150 0.94381 49. RY*( 3) C 4 0.00046 0.94332 50. RY*( 4) C 4 0.00005 1.20078 51. RY*( 5) C 4 0.00002 2.52441 52. RY*( 6) C 4 0.00000 4.19285 53. RY*( 7) C 4 0.00000 2.00509 54. RY*( 8) C 4 0.00000 2.00558 55. RY*( 9) C 4 0.00000 2.34906 56. RY*( 10) C 4 0.00000 2.34398 57. RY*( 1) H 5 0.00082 0.83897 58. RY*( 1) H 6 0.00087 0.85012 59. RY*( 1) H 7 0.00188 0.79419 60. RY*( 1) H 8 0.00144 0.82248 61. RY*( 1) H 9 0.00135 0.80529 62. RY*( 1) H 10 0.00338 0.81661 63. RY*( 1) H 11 0.00338 0.81661 64. BD*( 1) C 1 - C 2 0.01429 0.61827 65. BD*( 1) C 1 - H 9 0.00381 0.62593 66. BD*( 1) C 1 - H 10 0.02284 0.63126 67. BD*( 1) C 1 - H 11 0.02284 0.63126 68. BD*( 1) C 2 - C 3 0.01304 0.97239 69. BD*( 2) C 2 - C 3 0.38268 0.30189 27(g),39(g),66(v),67(v) 48(v),30(g) 70. BD*( 1) C 2 - H 8 0.01863 0.68953 71. BD*( 1) C 3 - C 4 0.00971 0.66834 72. BD*( 1) C 3 - H 7 0.01709 0.67763 73. BD*( 1) C 4 - H 5 0.00216 0.70788 74. BD*( 1) C 4 - H 6 0.00353 0.70852 ------------------------------- Total Lewis 31.44525 ( 98.2664%) Valence non-Lewis 0.51061 ( 1.5957%) Rydberg non-Lewis 0.04414 ( 0.1379%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C4H7(1-)\AVANAARTSEN\11-Mar-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C4H7(-1)\\-1,1\C\C,1,1.54\C,2,1.309,1,120.\C,3,1.54,2,120.,1,180., 0\H,4,1.09,3,120.,2,-180.,0\H,4,1.09,3,120.,2,0.,0\H,3,1.09,2,120.,1,0 .,0\H,2,1.09,1,120.,3,180.,0\H,1,1.09,2,109.47122063,3,180.,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=-156.5289779\RMSD=1.912e-09\Dipole=-0.30752 57,0.,-1.4959853\Quadrupole=3.6173735,2.1891238,-5.8064973,0.,-3.45544 16,0.\PG=CS [SG(C4H5),X(H2)]\\@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 16.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 15:10:05 2019.