Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/597105/Gau-27975.inp" -scrdir="/scratch/webmo-5066/597105/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 30-Jan-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------- C4H9(+1) -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.46593 B2 1.46568 B3 1.10714 B4 1.10036 B5 1.09088 B6 1.46633 B7 1.09048 B8 1.10351 B9 1.10391 B10 1.1007 B11 1.09076 B12 1.10669 A1 119.96688 A2 106.81673 A3 110.36524 A4 114.57517 A5 119.99276 A6 114.57666 A7 108.68683 A8 108.63155 A9 110.27512 A10 114.60135 A11 106.88964 D1 115.11015 D2 -132.7915 D3 -6.00982 D4 179.98686 D5 178.9218 D6 -56.90943 D7 55.02781 D8 -46.46042 D9 -173.03098 D10 65.57949 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 1.465933 3 6 0 1.269740 0.000000 2.198039 4 1 0 1.322586 0.959636 2.747644 5 1 0 1.251435 -0.757002 2.996410 6 1 0 2.155582 -0.103868 1.569939 7 6 0 -1.269973 0.000291 2.198938 8 1 0 -1.167137 -0.018393 3.284397 9 1 0 -1.861280 0.876217 1.881389 10 1 0 -1.875342 -0.856739 1.855952 11 1 0 0.711243 0.748458 -0.381424 12 1 0 -0.984416 0.120331 -0.454084 13 1 0 0.437804 -0.964217 -0.321526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465933 0.000000 3 C 2.538428 1.465680 0.000000 4 H 3.196824 2.076757 1.107141 0.000000 5 H 3.334309 2.116956 1.100356 1.736029 0.000000 6 H 2.668713 2.160587 1.090878 1.792181 1.810770 7 C 2.539323 1.466331 2.539713 2.818294 2.750809 8 H 3.485658 2.160870 2.668123 2.728253 2.545185 9 H 2.787785 2.098744 3.266697 3.300661 3.687774 10 H 2.774071 2.098339 3.277586 3.784320 3.329764 11 H 1.100700 2.116313 2.743308 3.195215 3.737376 12 H 1.090755 2.161023 3.482737 4.034570 4.204123 13 H 1.106691 2.077594 2.823126 3.728787 3.422519 6 7 8 9 10 6 H 0.000000 7 C 3.484381 0.000000 8 H 3.739937 1.090480 0.000000 9 H 4.146414 1.103507 1.802941 0.000000 10 H 4.110592 1.103908 1.801343 1.733200 0.000000 11 H 2.573012 3.338149 4.189823 3.428486 3.777953 12 H 3.742529 2.671044 3.745514 2.606662 2.661706 13 H 2.696034 3.193668 4.058707 3.677747 3.178618 11 12 13 11 H 0.000000 12 H 1.809719 0.000000 13 H 1.735399 1.793468 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136278 1.458969 0.007336 2 6 0 0.000274 -0.000622 -0.000191 3 6 0 1.196613 -0.847347 -0.007231 4 1 0 1.200252 -1.404612 0.949431 5 1 0 1.102729 -1.636515 -0.768273 6 1 0 2.136687 -0.303583 -0.110161 7 6 0 -1.332224 -0.612650 -0.000382 8 1 0 -1.330575 -1.702852 -0.024905 9 1 0 -1.889682 -0.246310 0.878688 10 1 0 -1.904957 -0.210404 -0.854073 11 1 0 0.881408 1.768759 0.755902 12 1 0 -0.801510 2.001763 0.132540 13 1 0 0.600002 1.743652 -0.956345 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2480174 8.2360595 4.4509973 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 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 **** 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 **** 12 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 **** 13 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 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8457671407 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684201. 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) = -157.554206390 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0105 ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.51987 -10.40484 -10.40481 -10.40461 -1.06681 Alpha occ. eigenvalues -- -0.93086 -0.93061 -0.76212 -0.68015 -0.67997 Alpha occ. eigenvalues -- -0.67482 -0.60700 -0.60656 -0.59394 -0.58685 Alpha occ. eigenvalues -- -0.58662 Alpha virt. eigenvalues -- -0.32284 -0.10504 -0.05354 -0.05163 -0.04905 Alpha virt. eigenvalues -- -0.04714 -0.03085 -0.03065 -0.02214 0.00924 Alpha virt. eigenvalues -- 0.01594 0.09329 0.09547 0.29433 0.29529 Alpha virt. eigenvalues -- 0.32057 0.32296 0.38870 0.39330 0.47332 Alpha virt. eigenvalues -- 0.49118 0.49356 0.50800 0.55155 0.55452 Alpha virt. eigenvalues -- 0.64156 0.64482 0.65998 0.67997 0.71228 Alpha virt. eigenvalues -- 0.73279 0.73344 0.73647 0.76884 0.76924 Alpha virt. eigenvalues -- 0.99515 1.15017 1.15349 1.17790 1.18073 Alpha virt. eigenvalues -- 1.51908 1.60872 1.61030 1.67341 1.76823 Alpha virt. eigenvalues -- 1.80227 1.80470 1.88179 1.88872 2.00935 Alpha virt. eigenvalues -- 2.03413 2.12358 2.12562 2.16110 2.16535 Alpha virt. eigenvalues -- 2.32474 2.54882 2.55002 3.85529 4.03695 Alpha virt. eigenvalues -- 4.03740 4.21176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.51987 -10.40484 -10.40481 -10.40461 -1.06681 1 1 C 1S 0.00137 -0.15658 0.98024 0.01955 -0.09076 2 2S -0.00010 -0.00820 0.04981 0.00073 0.16995 3 2PX 0.00011 -0.00010 0.00014 0.00005 -0.00264 4 2PY 0.00030 0.00013 -0.00040 0.00004 -0.07435 5 2PZ -0.00004 0.00002 -0.00010 0.00002 -0.00309 6 3S 0.00326 0.00391 -0.01777 0.00084 0.13400 7 3PX -0.00064 -0.00016 -0.00044 0.00031 0.00483 8 3PY -0.00167 -0.00082 0.00170 -0.00062 -0.01037 9 3PZ 0.00021 -0.00009 0.00029 -0.00012 -0.00303 10 4XX -0.00012 0.00144 -0.00912 -0.00021 -0.00219 11 4YY -0.00048 0.00147 -0.00913 -0.00015 0.00753 12 4ZZ -0.00005 0.00136 -0.00917 -0.00032 -0.00257 13 4XY -0.00005 0.00006 -0.00002 -0.00003 0.00079 14 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00010 15 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00038 16 2 C 1S 0.99298 -0.00130 -0.00179 -0.00165 -0.16086 17 2S 0.04852 -0.00016 -0.00022 -0.00021 0.32872 18 2PX 0.00000 -0.00027 -0.00007 0.00028 0.00030 19 2PY 0.00000 0.00022 -0.00030 0.00015 0.00026 20 2PZ 0.00000 0.00002 -0.00002 0.00000 0.00004 21 3S -0.01537 0.00312 0.00428 0.00399 0.21606 22 3PX -0.00001 0.00297 0.00092 -0.00329 -0.00024 23 3PY 0.00004 -0.00269 0.00331 -0.00150 0.00024 24 3PZ 0.00000 -0.00004 0.00002 0.00001 0.00003 25 4XX -0.00882 -0.00035 -0.00020 -0.00042 0.00086 26 4YY -0.00882 -0.00016 -0.00051 -0.00023 0.00087 27 4ZZ -0.00919 -0.00008 -0.00011 -0.00010 -0.01618 28 4XY 0.00000 0.00018 0.00001 -0.00015 -0.00002 29 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 30 4YZ -0.00001 0.00000 0.00000 0.00000 -0.00012 31 3 C 1S 0.00137 0.98035 0.15615 0.01746 -0.09072 32 2S -0.00010 0.04989 0.00769 0.00064 0.16982 33 2PX 0.00020 -0.00043 -0.00005 0.00009 -0.06304 34 2PY -0.00024 0.00009 -0.00005 0.00003 0.03950 35 2PZ 0.00003 0.00011 0.00001 0.00000 0.00315 36 3S 0.00331 -0.01813 -0.00174 0.00076 0.13439 37 3PX -0.00114 0.00186 -0.00044 -0.00033 -0.01152 38 3PY 0.00141 -0.00056 -0.00007 0.00044 0.00116 39 3PZ -0.00019 -0.00030 0.00002 0.00003 0.00302 40 4XX -0.00035 -0.00911 -0.00141 -0.00020 0.00451 41 4YY -0.00024 -0.00914 -0.00149 -0.00013 0.00084 42 4ZZ -0.00005 -0.00914 -0.00159 -0.00027 -0.00258 43 4XY 0.00020 0.00002 -0.00001 -0.00004 -0.00526 44 4XZ 0.00000 -0.00001 0.00000 0.00000 -0.00038 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00010 46 4 H 1S -0.00013 0.00005 0.00000 -0.00007 0.04464 47 2S 0.00055 0.00282 0.00027 0.00002 -0.00113 48 5 H 1S -0.00011 0.00003 -0.00001 -0.00007 0.04224 49 2S 0.00027 0.00266 0.00034 0.00005 0.00019 50 6 H 1S -0.00009 -0.00003 -0.00008 -0.00003 0.03963 51 2S -0.00032 0.00230 0.00064 0.00011 0.00301 52 7 C 1S 0.00136 -0.01424 -0.02217 0.99251 -0.09040 53 2S -0.00011 -0.00094 -0.00141 0.05046 0.16932 54 2PX -0.00032 -0.00006 -0.00003 0.00027 0.06536 55 2PY -0.00005 0.00003 -0.00011 0.00036 0.03514 56 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00002 57 3S 0.00332 0.00124 0.00167 -0.01811 0.13331 58 3PX 0.00181 0.00031 0.00065 -0.00131 0.00632 59 3PY 0.00024 0.00061 0.00024 -0.00128 0.00960 60 3PZ -0.00003 0.00006 0.00003 -0.00001 0.00008 61 4XX -0.00043 0.00012 0.00025 -0.00926 0.00572 62 4YY -0.00018 0.00015 0.00015 -0.00922 -0.00029 63 4ZZ -0.00005 0.00001 0.00008 -0.00928 -0.00262 64 4XY -0.00016 0.00005 -0.00001 0.00001 0.00444 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 -0.00010 -0.00007 -0.00004 -0.00005 0.03945 68 2S -0.00033 0.00021 0.00006 0.00237 0.00302 69 9 H 1S -0.00012 0.00000 -0.00007 0.00004 0.04320 70 2S 0.00042 -0.00019 -0.00015 0.00276 -0.00033 71 10 H 1S -0.00012 0.00000 -0.00008 0.00004 0.04337 72 2S 0.00040 -0.00014 -0.00005 0.00275 -0.00059 73 11 H 1S -0.00011 -0.00008 0.00001 -0.00001 0.04243 74 2S 0.00026 -0.00037 0.00266 0.00000 0.00004 75 12 H 1S -0.00009 -0.00002 -0.00005 -0.00008 0.03962 76 2S -0.00032 -0.00031 0.00234 0.00031 0.00304 77 13 H 1S 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0.00053 -0.00036 66 4YZ -0.16985 0.00216 -0.00635 0.00621 0.00064 67 8 H 1S -0.00462 0.13982 0.08836 -0.20795 0.08382 68 2S 0.01646 0.11749 -0.08092 -0.02983 -0.15930 69 9 H 1S 0.36076 -0.13990 -0.06687 -0.01948 0.06996 70 2S -0.09731 0.03356 0.04161 -0.02232 -0.23972 71 10 H 1S -0.35293 -0.11744 -0.07562 -0.01942 0.07159 72 2S 0.10513 0.01236 0.03879 -0.02115 -0.24581 73 11 H 1S -0.05526 -0.08147 0.06149 -0.08604 0.07241 74 2S 0.01164 0.02148 0.00446 0.04848 -0.22780 75 12 H 1S -0.08567 0.13661 0.13365 0.18016 0.08261 76 2S 0.01116 0.10998 0.06579 -0.05566 -0.15919 77 13 H 1S 0.08945 -0.17179 0.04398 -0.02278 0.06758 78 2S -0.02745 0.02935 -0.00706 0.03990 -0.25394 76 77 78 V V V Eigenvalues -- 4.03695 4.03740 4.21176 1 1 C 1S -0.39676 0.13188 0.19745 2 2S 2.14870 -0.70672 -1.22564 3 2PX -0.01110 -0.01915 -0.02456 4 2PY 0.08306 -0.01764 -0.14798 5 2PZ 0.00630 -0.00444 0.00526 6 3S 2.44674 -0.86073 -1.38589 7 3PX 0.03465 -0.03634 0.04021 8 3PY -0.18361 0.07022 0.14049 9 3PZ -0.03443 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-0.00433 76 77 78 76 2S 0.08078 77 13 H 1S -0.00412 0.20078 78 2S -0.00870 0.07772 0.07807 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.67930 3 2PX 0.76106 4 2PY 0.69069 5 2PZ 0.72012 6 3S 0.68093 7 3PX 0.40112 8 3PY 0.21034 9 3PZ 0.38782 10 4XX 0.00705 11 4YY -0.00084 12 4ZZ 0.00488 13 4XY 0.00761 14 4XZ 0.00729 15 4YZ 0.00097 16 2 C 1S 1.99237 17 2S 0.77716 18 2PX 0.81469 19 2PY 0.81436 20 2PZ 0.23935 21 3S 0.53530 22 3PX 0.15493 23 3PY 0.15510 24 3PZ 0.19060 25 4XX 0.00062 26 4YY 0.00064 27 4ZZ -0.02466 28 4XY 0.01530 29 4XZ 0.00665 30 4YZ 0.00663 31 3 C 1S 1.99184 32 2S 0.67944 33 2PX 0.71966 34 2PY 0.73226 35 2PZ 0.71981 36 3S 0.68084 37 3PX 0.27577 38 3PY 0.33583 39 3PZ 0.38804 40 4XX 0.00304 41 4YY 0.00064 42 4ZZ 0.00485 43 4XY 0.01012 44 4XZ 0.00135 45 4YZ 0.00696 46 4 H 1S 0.49455 47 2S 0.23309 48 5 H 1S 0.50177 49 2S 0.23414 50 6 H 1S 0.51609 51 2S 0.24330 52 7 C 1S 1.99184 53 2S 0.67927 54 2PX 0.69611 55 2PY 0.75467 56 2PZ 0.72125 57 3S 0.68058 58 3PX 0.23989 59 3PY 0.37097 60 3PZ 0.38881 61 4XX -0.00192 62 4YY 0.00857 63 4ZZ 0.00455 64 4XY 0.00682 65 4XZ 0.00403 66 4YZ 0.00486 67 8 H 1S 0.51665 68 2S 0.24365 69 9 H 1S 0.49834 70 2S 0.23368 71 10 H 1S 0.49765 72 2S 0.23361 73 11 H 1S 0.50139 74 2S 0.23425 75 12 H 1S 0.51619 76 2S 0.24340 77 13 H 1S 0.49512 78 2S 0.23316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198158 0.387908 -0.055523 0.001205 0.002650 -0.003510 2 C 0.387908 4.728503 0.389432 -0.016587 -0.022303 -0.032797 3 C -0.055523 0.389432 5.196384 0.344060 0.356189 0.377048 4 H 0.001205 -0.016587 0.344060 0.433522 -0.014527 -0.017447 5 H 0.002650 -0.022303 0.356189 -0.014527 0.434804 -0.018729 6 H -0.003510 -0.032797 0.377048 -0.017447 -0.018729 0.448240 7 C -0.056079 0.388260 -0.055515 -0.002654 -0.003516 0.004127 8 H 0.004145 -0.032507 -0.003626 0.000828 0.001903 0.000069 9 H -0.003507 -0.019401 0.002061 -0.000621 0.000239 -0.000109 10 H -0.002777 -0.019770 0.002014 0.000220 -0.000396 -0.000152 11 H 0.356342 -0.022499 -0.003130 -0.000479 0.000197 0.001692 12 H 0.377145 -0.032816 0.004113 -0.000169 -0.000106 0.000074 13 H 0.344013 -0.016386 -0.003051 0.000280 -0.000500 0.000892 7 8 9 10 11 12 1 C -0.056079 0.004145 -0.003507 -0.002777 0.356342 0.377145 2 C 0.388260 -0.032507 -0.019401 -0.019770 -0.022499 -0.032816 3 C -0.055515 -0.003626 0.002061 0.002014 -0.003130 0.004113 4 H -0.002654 0.000828 -0.000621 0.000220 -0.000479 -0.000169 5 H -0.003516 0.001903 0.000239 -0.000396 0.000197 -0.000106 6 H 0.004127 0.000069 -0.000109 -0.000152 0.001692 0.000074 7 C 5.197482 0.377260 0.350050 0.350508 0.002596 -0.003447 8 H 0.377260 0.448766 -0.018183 -0.018157 -0.000122 0.000069 9 H 0.350050 -0.018183 0.434665 -0.014458 -0.000418 0.001409 10 H 0.350508 -0.018157 -0.014458 0.433488 0.000190 0.001166 11 H 0.002596 -0.000122 -0.000418 0.000190 0.434548 -0.018728 12 H -0.003447 0.000069 0.001409 0.001166 -0.018728 0.448359 13 H 0.001242 -0.000140 0.000291 -0.000616 -0.014548 -0.017483 13 1 C 0.344013 2 C -0.016386 3 C -0.003051 4 H 0.000280 5 H -0.000500 6 H 0.000892 7 C 0.001242 8 H -0.000140 9 H 0.000291 10 H -0.000616 11 H -0.014548 12 H -0.017483 13 H 0.434286 Mulliken charges: 1 1 C -0.550170 2 C 0.320964 3 C -0.550455 4 H 0.272369 5 H 0.264095 6 H 0.240602 7 C -0.550313 8 H 0.239694 9 H 0.267982 10 H 0.268740 11 H 0.264360 12 H 0.240412 13 H 0.271720 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226323 2 C 0.320964 3 C 0.226610 7 C 0.226103 Electronic spatial extent (au): = 325.0800 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0041 Y= 0.0151 Z= 0.0033 Tot= 0.0160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3619 YY= -17.4296 ZZ= -22.5731 XY= -0.0304 XZ= 0.1110 YZ= -0.2865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7596 YY= 1.6919 ZZ= -3.4516 XY= -0.0304 XZ= 0.1110 YZ= -0.2865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3656 YYY= 1.5840 ZZZ= 0.0211 XYY= 2.3836 XXY= -1.5910 XXZ= 0.3765 XZZ= -0.0533 YZZ= 0.0744 YYZ= -0.3831 XYZ= -0.2928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.6539 YYYY= -164.5093 ZZZZ= -38.1047 XXXY= 0.0631 XXXZ= 0.0616 YYYX= -0.0234 YYYZ= 0.6845 ZZZX= 0.4076 ZZZY= -1.8689 XXYY= -54.9870 XXZZ= -32.7780 YYZZ= -32.9479 XXYZ= 0.1984 YYXZ= 0.0230 ZZXY= -0.1750 N-N= 1.268457671407D+02 E-N=-6.094493847845D+02 KE= 1.559212089578D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.519872 15.887677 2 O -10.404837 15.879606 3 O -10.404813 15.879299 4 O -10.404613 15.879396 5 O -1.066808 1.452283 6 O -0.930859 1.392010 7 O -0.930609 1.392589 8 O -0.762119 1.400262 9 O -0.680145 1.084866 10 O -0.679966 1.082408 11 O -0.674816 0.917222 12 O -0.607000 1.025364 13 O -0.606559 1.026721 14 O -0.593939 1.111416 15 O -0.586845 1.274469 16 O -0.586622 1.275018 17 V -0.322842 1.352378 18 V -0.105038 0.898779 19 V -0.053545 0.936571 20 V -0.051634 0.998000 21 V -0.049048 1.001905 22 V -0.047143 0.954549 23 V -0.030848 1.105346 24 V -0.030653 1.109181 25 V -0.022139 1.086562 26 V 0.009244 1.647935 27 V 0.015936 1.148665 28 V 0.093293 1.361559 29 V 0.095472 1.362626 30 V 0.294326 1.818118 31 V 0.295290 1.828285 32 V 0.320567 1.807856 33 V 0.322961 2.324620 34 V 0.388696 1.767512 35 V 0.393296 1.756280 36 V 0.473319 2.056623 37 V 0.491185 2.208260 38 V 0.493557 2.214901 39 V 0.508001 2.146064 40 V 0.551551 2.384996 41 V 0.554522 2.331288 42 V 0.641561 2.386546 43 V 0.644821 2.380942 44 V 0.659981 2.410001 45 V 0.679975 2.509893 46 V 0.712283 2.318901 47 V 0.732788 2.522014 48 V 0.733443 2.505424 49 V 0.736472 2.220264 50 V 0.768845 2.665010 51 V 0.769239 2.664719 52 V 0.995150 2.089093 53 V 1.150173 2.572473 54 V 1.153491 2.572226 55 V 1.177895 2.414939 56 V 1.180735 2.421983 57 V 1.519077 2.942786 58 V 1.608720 3.227767 59 V 1.610304 3.230473 60 V 1.673414 3.068258 61 V 1.768230 3.350176 62 V 1.802274 3.303115 63 V 1.804699 3.308348 64 V 1.881793 3.398311 65 V 1.888720 3.408074 66 V 2.009354 3.604877 67 V 2.034126 3.642561 68 V 2.123576 3.758310 69 V 2.125623 3.760265 70 V 2.161098 3.730461 71 V 2.165351 3.735809 72 V 2.324737 4.306636 73 V 2.548817 4.495549 74 V 2.550017 4.496205 75 V 3.855290 10.220752 76 V 4.036950 10.294339 77 V 4.037398 10.293904 78 V 4.211760 10.073477 Total kinetic energy from orbitals= 1.559212089578D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-5066/597105/Gau-27976.EIn" output file "/scratch/webmo-5066/597105/Gau-27976.EOu" message file "/scratch/webmo-5066/597105/Gau-27976.EMs" fchk file "/scratch/webmo-5066/597105/Gau-27976.EFC" mat. el file "/scratch/webmo-5066/597105/Gau-27976.EUF" Writing Wrt12E file "/scratch/webmo-5066/597105/Gau-27976.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 3081 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /AOPNLMO/ : Write the AO to PNLMO transformation to lfn38 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /DMNLMO / : Write the NLMO density matrix to lfn88 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FNLMO / : Write the NLMO Fock matrix to lfn98 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H9(+1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.40480 2 C 1 s Val( 2s) 1.12509 -0.41838 3 C 1 s Ryd( 3s) 0.00036 1.07451 4 C 1 s Ryd( 4s) 0.00003 4.00298 5 C 1 px Val( 2p) 1.30234 -0.31739 6 C 1 px Ryd( 3p) 0.00352 0.49221 7 C 1 py Val( 2p) 1.07807 -0.28334 8 C 1 py Ryd( 3p) 0.00180 0.34215 9 C 1 pz Val( 2p) 1.25453 -0.32552 10 C 1 pz Ryd( 3p) 0.00017 0.41920 11 C 1 dxy Ryd( 3d) 0.00067 1.87494 12 C 1 dxz Ryd( 3d) 0.00136 1.84856 13 C 1 dyz Ryd( 3d) 0.00005 1.63408 14 C 1 dx2y2 Ryd( 3d) 0.00116 1.93707 15 C 1 dz2 Ryd( 3d) 0.00108 1.86272 16 C 2 s Cor( 1s) 2.00000 -10.51985 17 C 2 s Val( 2s) 0.97804 -0.40290 18 C 2 s Ryd( 3s) 0.00044 1.43171 19 C 2 s Ryd( 4s) 0.00000 3.35511 20 C 2 px Val( 2p) 1.06681 -0.28029 21 C 2 px Ryd( 3p) 0.00249 0.60936 22 C 2 py Val( 2p) 1.06626 -0.28043 23 C 2 py Ryd( 3p) 0.00257 0.60817 24 C 2 pz Val( 2p) 0.41001 -0.34705 25 C 2 pz Ryd( 3p) 0.00010 0.41355 26 C 2 dxy Ryd( 3d) 0.00114 2.08707 27 C 2 dxz Ryd( 3d) 0.00066 1.63296 28 C 2 dyz Ryd( 3d) 0.00066 1.63208 29 C 2 dx2y2 Ryd( 3d) 0.00114 2.08604 30 C 2 dz2 Ryd( 3d) 0.00053 1.92282 31 C 3 s Cor( 1s) 2.00000 -10.40482 32 C 3 s Val( 2s) 1.12514 -0.41842 33 C 3 s Ryd( 3s) 0.00038 1.07654 34 C 3 s Ryd( 4s) 0.00003 4.00160 35 C 3 px Val( 2p) 1.16181 -0.29283 36 C 3 px Ryd( 3p) 0.00258 0.41024 37 C 3 py Val( 2p) 1.21874 -0.30795 38 C 3 py Ryd( 3p) 0.00278 0.42348 39 C 3 pz Val( 2p) 1.25437 -0.32557 40 C 3 pz Ryd( 3p) 0.00018 0.41813 41 C 3 dxy Ryd( 3d) 0.00130 1.99214 42 C 3 dxz Ryd( 3d) 0.00034 1.56881 43 C 3 dyz Ryd( 3d) 0.00110 1.91393 44 C 3 dx2y2 Ryd( 3d) 0.00054 1.81823 45 C 3 dz2 Ryd( 3d) 0.00108 1.86061 46 H 4 s Val( 1s) 0.66376 -0.10558 47 H 4 s Ryd( 2s) 0.00034 0.47852 48 H 5 s Val( 1s) 0.67829 -0.09209 49 H 5 s Ryd( 2s) 0.00040 0.47794 50 H 6 s Val( 1s) 0.70861 -0.07425 51 H 6 s Ryd( 2s) 0.00052 0.47071 52 C 7 s Cor( 1s) 2.00000 -10.40460 53 C 7 s Val( 2s) 1.12508 -0.41823 54 C 7 s Ryd( 3s) 0.00036 1.07629 55 C 7 s Ryd( 4s) 0.00003 4.00238 56 C 7 px Val( 2p) 1.10532 -0.29093 57 C 7 px Ryd( 3p) 0.00186 0.34634 58 C 7 py Val( 2p) 1.27407 -0.30968 59 C 7 py Ryd( 3p) 0.00347 0.48571 60 C 7 pz Val( 2p) 1.25630 -0.32502 61 C 7 pz Ryd( 3p) 0.00016 0.41865 62 C 7 dxy Ryd( 3d) 0.00073 1.84172 63 C 7 dxz Ryd( 3d) 0.00046 1.82010 64 C 7 dyz Ryd( 3d) 0.00107 1.67816 65 C 7 dx2y2 Ryd( 3d) 0.00105 1.96746 66 C 7 dz2 Ryd( 3d) 0.00097 1.85312 67 H 8 s Val( 1s) 0.71000 -0.07409 68 H 8 s Ryd( 2s) 0.00052 0.47136 69 H 9 s Val( 1s) 0.67122 -0.09831 70 H 9 s Ryd( 2s) 0.00037 0.47826 71 H 10 s Val( 1s) 0.67017 -0.09892 72 H 10 s Ryd( 2s) 0.00036 0.47665 73 H 11 s Val( 1s) 0.67794 -0.09286 74 H 11 s Ryd( 2s) 0.00039 0.47667 75 H 12 s Val( 1s) 0.70918 -0.07442 76 H 12 s Ryd( 2s) 0.00052 0.47001 77 H 13 s Val( 1s) 0.66471 -0.10501 78 H 13 s Ryd( 2s) 0.00034 0.47863 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.77024 2.00000 4.76003 0.01021 6.77024 C 2 0.46916 2.00000 3.52112 0.00972 5.53084 C 3 -0.77035 2.00000 4.76006 0.01030 6.77035 H 4 0.33590 0.00000 0.66376 0.00034 0.66410 H 5 0.32131 0.00000 0.67829 0.00040 0.67869 H 6 0.29087 0.00000 0.70861 0.00052 0.70913 C 7 -0.77093 2.00000 4.76078 0.01016 6.77093 H 8 0.28948 0.00000 0.71000 0.00052 0.71052 H 9 0.32841 0.00000 0.67122 0.00037 0.67159 H 10 0.32947 0.00000 0.67017 0.00036 0.67053 H 11 0.32167 0.00000 0.67794 0.00039 0.67833 H 12 0.29030 0.00000 0.70918 0.00052 0.70970 H 13 0.33495 0.00000 0.66471 0.00034 0.66505 ==================================================================== * Total * 1.00000 7.99999 23.95588 0.04413 32.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9999% of 8) Valence 23.95588 ( 99.8162% of 24) Natural Minimal Basis 31.95587 ( 99.8621% of 32) Natural Rydberg Basis 0.04413 ( 0.1379% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.13)2p( 3.63)3p( 0.01) C 2 [core]2s( 0.98)2p( 2.54)3p( 0.01) C 3 [core]2s( 1.13)2p( 3.63)3p( 0.01) H 4 1s( 0.66) H 5 1s( 0.68) H 6 1s( 0.71) C 7 [core]2s( 1.13)2p( 3.64)3p( 0.01) H 8 1s( 0.71) H 9 1s( 0.67) H 10 1s( 0.67) H 11 1s( 0.68) H 12 1s( 0.71) H 13 1s( 0.66) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 31.47920 0.52080 4 12 0 0 0 1 2 2 1.41 30.80912 1.19088 4 12 0 0 0 2 3 2 1.90 31.47920 0.52080 4 12 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 23.47921 ( 97.830% of 24) ================== ============================= Total Lewis 31.47920 ( 98.373% of 32) ----------------------------------------------------- Valence non-Lewis 0.49872 ( 1.558% of 32) Rydberg non-Lewis 0.02208 ( 0.069% of 32) ================== ============================= Total non-Lewis 0.52080 ( 1.627% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.98892) BD ( 1) C 1- C 2 ( 48.21%) 0.6944* C 1 s( 28.35%)p 2.52( 71.57%)d 0.00( 0.08%) 0.0000 0.5322 -0.0136 0.0024 -0.1019 -0.0071 -0.8395 -0.0166 0.0147 0.0034 0.0042 0.0000 0.0007 -0.0258 -0.0127 ( 51.79%) 0.7196* C 2 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 0.5772 -0.0003 -0.0001 0.0666 0.0010 0.8133 -0.0014 0.0188 0.0001 0.0026 0.0002 0.0007 -0.0196 -0.0131 6. (1.93840) BD ( 1) C 1- H 11 ( 65.19%) 0.8074* C 1 s( 23.33%)p 3.28( 76.59%)d 0.00( 0.08%) 0.0000 0.4830 0.0043 -0.0007 0.5654 -0.0145 0.2476 0.0208 0.6198 -0.0019 0.0071 0.0250 0.0006 0.0113 0.0059 ( 34.81%) 0.5900* H 11 s(100.00%) 1.0000 0.0005 7. (1.98776) BD ( 1) C 1- H 12 ( 64.50%) 0.8031* C 1 s( 26.46%)p 2.78( 73.46%)d 0.00( 0.08%) 0.0000 0.5144 0.0000 -0.0008 -0.7405 0.0181 0.4172 0.0157 0.1081 0.0010 -0.0172 -0.0051 0.0011 0.0148 -0.0148 ( 35.50%) 0.5958* H 12 s(100.00%) 1.0000 0.0009 8. (1.91126) BD ( 1) C 1- H 13 ( 65.36%) 0.8084* C 1 s( 21.85%)p 3.57( 78.06%)d 0.00( 0.09%) 0.0000 0.4673 0.0069 -0.0005 0.3463 -0.0086 0.2398 0.0213 -0.7763 0.0052 0.0043 -0.0204 -0.0005 0.0037 0.0215 ( 34.64%) 0.5886* H 13 s(100.00%) 1.0000 0.0002 9. (1.98890) BD ( 1) C 2- C 3 ( 51.80%) 0.7197* C 2 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0001 0.6712 -0.0023 -0.4642 0.0002 -0.0180 -0.0001 -0.0182 -0.0006 0.0002 0.0076 -0.0130 ( 48.20%) 0.6943* C 3 s( 28.37%)p 2.52( 71.55%)d 0.00( 0.08%) 0.0000 0.5324 -0.0141 0.0022 -0.6762 -0.0117 0.5076 0.0148 -0.0151 -0.0031 -0.0245 -0.0007 0.0003 0.0093 -0.0127 10. (1.98894) BD ( 1) C 2- C 7 ( 51.82%) 0.7199* C 2 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 0.5772 -0.0003 0.0000 -0.7378 0.0013 -0.3491 0.0010 -0.0010 0.0000 0.0157 0.0001 -0.0003 0.0120 -0.0131 ( 48.18%) 0.6941* C 7 s( 28.34%)p 2.53( 71.58%)d 0.00( 0.08%) 0.0000 0.5322 -0.0139 0.0023 0.7788 0.0181 0.3300 0.0025 -0.0003 -0.0004 0.0200 0.0000 -0.0002 0.0164 -0.0127 11. (1.90997) BD ( 1) C 3- H 4 ( 65.38%) 0.8086* C 3 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.09%) 0.0000 0.4667 0.0071 -0.0005 0.0254 0.0232 -0.4313 -0.0030 0.7707 -0.0053 0.0014 -0.0102 -0.0184 -0.0056 0.0210 ( 34.62%) 0.5884* H 4 s(100.00%) 1.0000 0.0002 12. (1.93923) BD ( 1) C 3- H 5 ( 65.19%) 0.8074* C 3 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.08%) 0.0000 0.4836 0.0044 -0.0006 -0.0596 0.0256 -0.6041 0.0022 -0.6294 0.0021 0.0057 0.0117 0.0222 -0.0117 0.0067 ( 34.81%) 0.5900* H 5 s(100.00%) 1.0000 0.0006 13. (1.98745) BD ( 1) C 3- H 6 ( 64.52%) 0.8033* C 3 s( 26.44%)p 2.78( 73.48%)d 0.00( 0.08%) 0.0000 0.5142 0.0002 -0.0008 0.7324 0.0046 0.4350 -0.0241 -0.0919 -0.0014 0.0216 -0.0025 -0.0033 0.0075 -0.0151 ( 35.48%) 0.5956* H 6 s(100.00%) 1.0000 0.0009 14. (1.98896) BD ( 1) C 7- H 8 ( 64.48%) 0.8030* C 7 s( 26.53%)p 2.77( 73.39%)d 0.00( 0.08%) 0.0000 0.5151 0.0002 -0.0008 0.0115 -0.0227 -0.8561 0.0073 -0.0184 0.0004 -0.0042 0.0000 0.0012 -0.0224 -0.0152 ( 35.52%) 0.5960* H 8 s(100.00%) 1.0000 0.0008 15. (1.92535) BD ( 1) C 7- H 9 ( 65.29%) 0.8080* C 7 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 0.4752 0.0056 -0.0006 -0.4357 -0.0122 0.2646 -0.0211 0.7162 -0.0039 -0.0089 -0.0127 0.0201 0.0016 0.0148 ( 34.71%) 0.5891* H 9 s(100.00%) 1.0000 0.0004 16. (1.92406) BD ( 1) C 7- H 10 ( 65.31%) 0.8082* C 7 s( 22.52%)p 3.44( 77.39%)d 0.00( 0.09%) 0.0000 0.4746 0.0057 -0.0006 -0.4484 -0.0120 0.2944 -0.0215 -0.6968 0.0036 -0.0097 0.0127 -0.0210 0.0009 0.0130 ( 34.69%) 0.5889* H 10 s(100.00%) 1.0000 0.0003 ---------------- non-Lewis ---------------------------------------------------- 17. (0.40957) LV ( 1) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0101 0.0008 -0.0240 0.0022 0.9995 0.0150 0.0000 0.0001 0.0002 -0.0003 0.0000 18. (0.01545) BD*( 1) C 1- C 2 ( 51.79%) 0.7196* C 1 s( 28.35%)p 2.52( 71.57%)d 0.00( 0.08%) 0.0000 -0.5322 0.0136 -0.0024 0.1019 0.0071 0.8395 0.0166 -0.0147 -0.0034 -0.0042 0.0000 -0.0007 0.0258 0.0127 ( 48.21%) -0.6944* C 2 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 -0.5772 0.0003 0.0001 -0.0666 -0.0010 -0.8133 0.0014 -0.0188 -0.0001 -0.0026 -0.0002 -0.0007 0.0196 0.0131 19. (0.00477) BD*( 1) C 1- H 11 ( 34.81%) 0.5900* C 1 s( 23.33%)p 3.28( 76.59%)d 0.00( 0.08%) 0.0000 -0.4830 -0.0043 0.0007 -0.5654 0.0145 -0.2476 -0.0208 -0.6198 0.0019 -0.0071 -0.0250 -0.0006 -0.0113 -0.0059 ( 65.19%) -0.8074* H 11 s(100.00%) -1.0000 -0.0005 20. (0.00550) BD*( 1) C 1- H 12 ( 35.50%) 0.5958* C 1 s( 26.46%)p 2.78( 73.46%)d 0.00( 0.08%) 0.0000 -0.5144 0.0000 0.0008 0.7405 -0.0181 -0.4172 -0.0157 -0.1081 -0.0010 0.0172 0.0051 -0.0011 -0.0148 0.0148 ( 64.50%) -0.8031* H 12 s(100.00%) -1.0000 -0.0009 21. (0.00402) BD*( 1) C 1- H 13 ( 34.64%) 0.5886* C 1 s( 21.85%)p 3.57( 78.06%)d 0.00( 0.09%) 0.0000 -0.4673 -0.0069 0.0005 -0.3463 0.0086 -0.2398 -0.0213 0.7763 -0.0052 -0.0043 0.0204 0.0005 -0.0037 -0.0215 ( 65.36%) -0.8084* H 13 s(100.00%) -1.0000 -0.0002 22. (0.01541) BD*( 1) C 2- C 3 ( 48.20%) 0.6943* C 2 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 0.5772 0.0000 0.0001 0.6712 -0.0023 -0.4642 0.0002 -0.0180 -0.0001 -0.0182 -0.0006 0.0002 0.0076 -0.0130 ( 51.80%) -0.7197* C 3 s( 28.37%)p 2.52( 71.55%)d 0.00( 0.08%) 0.0000 0.5324 -0.0141 0.0022 -0.6762 -0.0117 0.5076 0.0148 -0.0151 -0.0031 -0.0245 -0.0007 0.0003 0.0093 -0.0127 23. (0.01542) BD*( 1) C 2- C 7 ( 48.18%) 0.6941* C 2 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 0.5772 -0.0003 0.0000 -0.7378 0.0013 -0.3491 0.0010 -0.0010 0.0000 0.0157 0.0001 -0.0003 0.0120 -0.0131 ( 51.82%) -0.7199* C 7 s( 28.34%)p 2.53( 71.58%)d 0.00( 0.08%) 0.0000 0.5322 -0.0139 0.0023 0.7788 0.0181 0.3300 0.0025 -0.0003 -0.0004 0.0200 0.0000 -0.0002 0.0164 -0.0127 24. (0.00392) BD*( 1) C 3- H 4 ( 34.62%) 0.5884* C 3 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.09%) 0.0000 -0.4667 -0.0071 0.0005 -0.0254 -0.0232 0.4313 0.0030 -0.7707 0.0053 -0.0014 0.0102 0.0184 0.0056 -0.0210 ( 65.38%) -0.8086* H 4 s(100.00%) -1.0000 -0.0002 25. (0.00490) BD*( 1) C 3- H 5 ( 34.81%) 0.5900* C 3 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.08%) 0.0000 -0.4836 -0.0044 0.0006 0.0596 -0.0256 0.6041 -0.0022 0.6294 -0.0021 -0.0057 -0.0117 -0.0222 0.0117 -0.0067 ( 65.19%) -0.8074* H 5 s(100.00%) -1.0000 -0.0006 26. (0.00549) BD*( 1) C 3- H 6 ( 35.48%) 0.5956* C 3 s( 26.44%)p 2.78( 73.48%)d 0.00( 0.08%) 0.0000 -0.5142 -0.0002 0.0008 -0.7324 -0.0046 -0.4350 0.0241 0.0919 0.0014 -0.0216 0.0025 0.0033 -0.0075 0.0151 ( 64.52%) -0.8033* H 6 s(100.00%) -1.0000 -0.0009 27. (0.00547) BD*( 1) C 7- H 8 ( 35.52%) 0.5960* C 7 s( 26.53%)p 2.77( 73.39%)d 0.00( 0.08%) 0.0000 -0.5151 -0.0002 0.0008 -0.0115 0.0227 0.8561 -0.0073 0.0184 -0.0004 0.0042 0.0000 -0.0012 0.0224 0.0152 ( 64.48%) -0.8030* H 8 s(100.00%) -1.0000 -0.0008 28. (0.00450) BD*( 1) C 7- H 9 ( 34.71%) 0.5891* C 7 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 -0.4752 -0.0056 0.0006 0.4357 0.0122 -0.2646 0.0211 -0.7162 0.0039 0.0089 0.0127 -0.0201 -0.0016 -0.0148 ( 65.29%) -0.8080* H 9 s(100.00%) -1.0000 -0.0004 29. (0.00429) BD*( 1) C 7- H 10 ( 34.69%) 0.5889* C 7 s( 22.52%)p 3.44( 77.39%)d 0.00( 0.09%) 0.0000 -0.4746 -0.0057 0.0006 0.4484 0.0120 -0.2944 0.0215 0.6968 -0.0036 0.0097 -0.0127 0.0210 -0.0009 -0.0130 ( 65.31%) -0.8082* H 10 s(100.00%) -1.0000 -0.0003 30. (0.00301) RY ( 1) C 1 s( 0.33%)p99.99( 93.40%)d19.14( 6.27%) 0.0000 0.0066 0.0559 0.0104 0.0288 0.9627 -0.0061 -0.0792 0.0006 0.0092 -0.2430 -0.0205 0.0025 -0.0407 -0.0393 31. (0.00019) RY ( 2) C 1 s( 26.81%)p 2.03( 54.45%)d 0.70( 18.74%) 0.0000 -0.0068 0.4784 0.1978 -0.0080 0.0161 -0.0143 0.5071 -0.0030 -0.5356 0.0389 0.1015 0.3397 -0.2410 -0.0464 32. (0.00016) RY ( 3) C 1 s( 20.95%)p 2.41( 50.42%)d 1.37( 28.62%) 0.0000 -0.0074 0.4152 0.1926 -0.0074 0.0038 -0.0064 0.3494 0.0132 0.6180 0.0728 -0.1611 -0.4025 -0.2939 0.0811 33. (0.00005) RY ( 4) C 1 s( 27.06%)p 2.05( 55.51%)d 0.64( 17.43%) 34. (0.00002) RY ( 5) C 1 s( 3.32%)p 4.21( 13.98%)d24.92( 82.70%) 35. (0.00002) RY ( 6) C 1 s( 8.76%)p 1.62( 14.19%)d 8.79( 77.05%) 36. (0.00000) RY ( 7) C 1 s( 21.06%)p 0.11( 2.21%)d 3.64( 76.73%) 37. (0.00000) RY ( 8) C 1 s( 69.03%)p 0.06( 3.90%)d 0.39( 27.08%) 38. (0.00000) RY ( 9) C 1 s( 17.53%)p 0.53( 9.35%)d 4.17( 73.12%) 39. (0.00000) RY (10) C 1 s( 5.18%)p 0.56( 2.90%)d17.74( 91.91%) 40. (0.00266) RY ( 1) C 2 s( 0.00%)p 1.00( 96.30%)d 0.04( 3.70%) 0.0000 -0.0001 0.0005 0.0006 -0.0036 -0.4082 -0.0051 -0.8922 0.0024 -0.0160 -0.0440 -0.0062 0.0131 -0.1868 -0.0007 41. (0.00253) RY ( 2) C 2 s( 0.00%)p 1.00( 96.13%)d 0.04( 3.87%) 0.0000 0.0001 0.0009 0.0005 -0.0062 -0.8914 0.0039 0.4082 -0.0001 0.0067 -0.1914 -0.0131 -0.0061 0.0426 0.0014 42. (0.00067) RY ( 3) C 2 s( 0.24%)p 0.20( 0.05%)d99.99( 99.71%) 0.0000 0.0015 0.0486 0.0047 0.0017 -0.0195 -0.0013 0.0013 0.0001 -0.0096 0.0563 0.7158 -0.6904 -0.0483 0.0504 43. (0.00065) RY ( 4) C 2 s( 0.40%)p 0.23( 0.09%)d99.99( 99.51%) 0.0000 0.0008 0.0625 0.0097 0.0014 -0.0019 0.0025 -0.0256 0.0001 0.0157 0.0449 -0.6908 -0.7123 0.0874 0.0285 44. (0.00056) RY ( 5) C 2 s( 1.06%)p 3.70( 3.92%)d89.86( 95.03%) 0.0000 0.0001 0.1022 0.0114 -0.0142 0.1201 0.0181 -0.1509 0.0004 0.0378 -0.7434 0.0730 -0.0257 0.6258 0.0014 45. (0.00056) RY ( 6) C 2 s( 0.03%)p99.99( 3.94%)d99.99( 96.03%) 0.0000 0.0002 0.0167 0.0014 -0.0182 0.1542 -0.0144 0.1167 -0.0002 -0.0386 -0.6295 -0.0666 -0.0704 -0.7448 0.0047 46. (0.00045) RY ( 7) C 2 s( 96.81%)p 0.00( 0.04%)d 0.03( 3.15%) 0.0000 -0.0026 0.9839 -0.0031 0.0014 -0.0129 -0.0016 0.0152 -0.0001 -0.0035 0.0812 0.0040 0.0751 -0.0549 -0.1273 47. (0.00001) RY ( 8) C 2 s( 1.91%)p 0.00( 0.01%)d51.47( 98.09%) 48. (0.00000) RY ( 9) C 2 s( 0.19%)p99.99( 99.46%)d 1.93( 0.36%) 49. (0.00000) RY (10) C 2 s( 99.42%)p 0.00( 0.19%)d 0.00( 0.39%) 50. (0.00293) RY ( 1) C 3 s( 0.35%)p99.99( 93.19%)d18.71( 6.47%) 0.0000 0.0065 0.0574 0.0107 -0.0200 -0.5494 -0.0226 -0.7931 -0.0009 -0.0102 0.0882 -0.0091 -0.0154 0.2343 -0.0410 51. (0.00020) RY ( 2) C 3 s( 19.15%)p 3.11( 59.46%)d 1.12( 21.39%) 0.0000 -0.0057 0.4038 0.1685 -0.0075 0.3829 0.0137 -0.2495 0.0059 0.6209 -0.2062 -0.2497 0.3223 0.0557 -0.0458 52. (0.00016) RY ( 3) C 3 s( 27.50%)p 1.75( 48.25%)d 0.88( 24.26%) 0.0000 -0.0085 0.4770 0.2177 -0.0040 0.3663 0.0122 -0.2131 -0.0115 -0.5501 -0.3076 0.2432 -0.2695 0.1073 0.0685 53. (0.00005) RY ( 4) C 3 s( 26.75%)p 2.03( 54.31%)d 0.71( 18.93%) 54. (0.00002) RY ( 5) C 3 s( 1.58%)p 9.69( 15.26%)d52.80( 83.16%) 55. (0.00002) RY ( 6) C 3 s( 12.61%)p 0.90( 11.39%)d 6.03( 76.01%) 56. (0.00000) RY ( 7) C 3 s( 19.99%)p 0.06( 1.28%)d 3.94( 78.73%) 57. (0.00000) RY ( 8) C 3 s( 20.52%)p 0.47( 9.63%)d 3.40( 69.85%) 58. (0.00000) RY ( 9) C 3 s( 68.69%)p 0.06( 4.08%)d 0.40( 27.23%) 59. (0.00000) RY (10) C 3 s( 2.90%)p 1.20( 3.47%)d32.33( 93.63%) 60. (0.00034) RY ( 1) H 4 s(100.00%) -0.0002 1.0000 61. (0.00040) RY ( 1) H 5 s(100.00%) -0.0006 1.0000 62. (0.00052) RY ( 1) H 6 s(100.00%) -0.0009 1.0000 63. (0.00297) RY ( 1) C 7 s( 0.27%)p99.99( 93.37%)d23.44( 6.36%) 0.0000 0.0078 0.0507 0.0091 -0.0106 -0.3908 0.0275 0.8832 0.0003 0.0005 0.1559 0.0001 0.0040 -0.1933 -0.0435 64. (0.00019) RY ( 2) C 7 s( 27.50%)p 1.87( 51.53%)d 0.76( 20.97%) 0.0000 -0.0081 0.4823 0.2057 0.0156 -0.4427 -0.0014 -0.2179 -0.0091 -0.5211 0.2086 -0.3561 -0.0170 0.1970 0.0155 65. (0.00017) RY ( 3) C 7 s( 19.35%)p 2.96( 57.35%)d 1.20( 23.29%) 0.0000 -0.0064 0.4052 0.1711 0.0127 -0.3482 0.0000 -0.1845 0.0081 0.6466 0.1824 0.4197 0.0878 0.1257 -0.0025 66. (0.00005) RY ( 4) C 7 s( 28.85%)p 1.81( 52.23%)d 0.66( 18.92%) 67. (0.00002) RY ( 5) C 7 s( 1.23%)p14.33( 17.65%)d65.87( 81.12%) 68. (0.00002) RY ( 6) C 7 s( 12.10%)p 0.77( 9.37%)d 6.49( 78.53%) 69. (0.00000) RY ( 7) C 7 s( 86.09%)p 0.02( 1.53%)d 0.14( 12.38%) 70. (0.00000) RY ( 8) C 7 s( 0.05%)p99.99( 13.53%)d99.99( 86.42%) 71. (0.00000) RY ( 9) C 7 s( 20.89%)p 0.06( 1.29%)d 3.73( 77.82%) 72. (0.00000) RY (10) C 7 s( 3.69%)p 0.66( 2.45%)d25.43( 93.86%) 73. (0.00052) RY ( 1) H 8 s(100.00%) -0.0008 1.0000 74. (0.00037) RY ( 1) H 9 s(100.00%) -0.0004 1.0000 75. (0.00036) RY ( 1) H 10 s(100.00%) -0.0003 1.0000 76. (0.00039) RY ( 1) H 11 s(100.00%) -0.0005 1.0000 77. (0.00052) RY ( 1) H 12 s(100.00%) -0.0009 1.0000 78. (0.00034) RY ( 1) H 13 s(100.00%) -0.0002 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. BD ( 1) C 1- C 2 90.3 264.7 89.3 263.5 1.5 88.8 85.3 1.1 6. BD ( 1) C 1- H 11 47.1 22.6 45.3 22.7 1.8 -- -- -- 8. BD ( 1) C 1- H 13 150.5 31.5 151.6 32.7 1.2 -- -- -- 9. BD ( 1) C 2- C 3 90.3 324.7 91.1 325.3 1.1 90.7 143.6 1.5 10. BD ( 1) C 2- C 7 90.0 204.7 -- -- -- 90.1 23.5 1.2 11. BD ( 1) C 3- H 4 30.2 270.4 29.2 271.5 1.2 -- -- -- 12. BD ( 1) C 3- H 5 133.8 263.2 135.6 263.4 1.9 -- -- -- 15. BD ( 1) C 7- H 9 37.2 146.7 35.6 147.3 1.6 -- -- -- 16. BD ( 1) C 7- H 10 140.7 144.9 142.2 145.4 1.6 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. BD ( 1) C 1- C 2 25. BD*( 1) C 3- H 5 0.69 1.05 0.024 5. BD ( 1) C 1- C 2 27. BD*( 1) C 7- H 8 1.30 1.08 0.033 5. BD ( 1) C 1- C 2 50. RY ( 1) C 3 1.03 1.42 0.034 5. BD ( 1) C 1- C 2 63. RY ( 1) C 7 1.00 1.41 0.034 6. BD ( 1) C 1- H 11 17. LV ( 1) C 2 11.04 0.34 0.054 6. BD ( 1) C 1- H 11 23. BD*( 1) C 2- C 7 2.35 0.90 0.041 7. BD ( 1) C 1- H 12 22. BD*( 1) C 2- C 3 3.62 0.90 0.051 7. BD ( 1) C 1- H 12 40. RY ( 1) C 2 0.68 1.38 0.027 8. BD ( 1) C 1- H 13 17. LV ( 1) C 2 18.95 0.33 0.071 8. BD ( 1) C 1- H 13 23. BD*( 1) C 2- C 7 1.39 0.89 0.031 9. BD ( 1) C 2- C 3 20. BD*( 1) C 1- H 12 1.30 1.08 0.033 9. BD ( 1) C 2- C 3 28. BD*( 1) C 7- H 9 0.51 1.05 0.021 9. BD ( 1) C 2- C 3 30. RY ( 1) C 1 0.98 1.41 0.033 9. BD ( 1) C 2- C 3 63. RY ( 1) C 7 1.02 1.41 0.034 10. BD ( 1) C 2- C 7 19. BD*( 1) C 1- H 11 0.68 1.05 0.024 10. BD ( 1) C 2- C 7 26. BD*( 1) C 3- H 6 1.29 1.08 0.033 10. BD ( 1) C 2- C 7 30. RY ( 1) C 1 1.05 1.41 0.034 10. BD ( 1) C 2- C 7 50. RY ( 1) C 3 0.96 1.42 0.033 11. BD ( 1) C 3- H 4 17. LV ( 1) C 2 19.11 0.33 0.071 11. BD ( 1) C 3- H 4 18. BD*( 1) C 1- C 2 1.38 0.89 0.031 12. BD ( 1) C 3- H 5 17. LV ( 1) C 2 10.90 0.34 0.054 12. BD ( 1) C 3- H 5 18. BD*( 1) C 1- C 2 2.36 0.90 0.041 13. BD ( 1) C 3- H 6 23. BD*( 1) C 2- C 7 3.63 0.90 0.051 13. BD ( 1) C 3- H 6 40. RY ( 1) C 2 0.69 1.38 0.028 14. BD ( 1) C 7- H 8 18. BD*( 1) C 1- C 2 3.65 0.90 0.051 14. BD ( 1) C 7- H 8 41. RY ( 2) C 2 0.87 1.38 0.031 15. BD ( 1) C 7- H 9 17. LV ( 1) C 2 14.86 0.33 0.063 15. BD ( 1) C 7- H 9 22. BD*( 1) C 2- C 3 1.87 0.90 0.037 16. BD ( 1) C 7- H 10 17. LV ( 1) C 2 14.96 0.33 0.063 16. BD ( 1) C 7- H 10 22. BD*( 1) C 2- C 3 1.88 0.90 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H9) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.40480 2. CR ( 1) C 2 2.00000 -10.51985 3. CR ( 1) C 3 2.00000 -10.40482 4. CR ( 1) C 7 2.00000 -10.40460 5. BD ( 1) C 1- C 2 1.98892 -0.81480 27(v),50(v),63(v),25(v) 6. BD ( 1) C 1- H 11 1.93840 -0.68084 17(v),23(v) 7. BD ( 1) C 1- H 12 1.98776 -0.68478 22(v),40(v) 8. BD ( 1) C 1- H 13 1.91126 -0.67863 17(v),23(v) 9. BD ( 1) C 2- C 3 1.98890 -0.81487 20(v),63(v),30(v),28(v) 10. BD ( 1) C 2- C 7 1.98894 -0.81458 26(v),30(v),50(v),19(v) 11. BD ( 1) C 3- H 4 1.90997 -0.67851 17(v),18(v) 12. BD ( 1) C 3- H 5 1.93923 -0.68089 17(v),18(v) 13. BD ( 1) C 3- H 6 1.98745 -0.68471 23(v),40(v) 14. BD ( 1) C 7- H 8 1.98896 -0.68463 18(v),41(v) 15. BD ( 1) C 7- H 9 1.92535 -0.67963 17(v),22(v) 16. BD ( 1) C 7- H 10 1.92406 -0.67961 17(v),22(v) ------ non-Lewis ---------------------------------- 17. LV ( 1) C 2 0.40957 -0.34502 18. BD*( 1) C 1- C 2 0.01545 0.21557 19. BD*( 1) C 1- H 11 0.00477 0.23920 20. BD*( 1) C 1- H 12 0.00550 0.26873 21. BD*( 1) C 1- H 13 0.00402 0.22127 22. BD*( 1) C 2- C 3 0.01541 0.21631 23. BD*( 1) C 2- C 7 0.01542 0.21554 24. BD*( 1) C 3- H 4 0.00392 0.22035 25. BD*( 1) C 3- H 5 0.00490 0.24010 26. BD*( 1) C 3- H 6 0.00549 0.26864 27. BD*( 1) C 7- H 8 0.00547 0.26916 28. BD*( 1) C 7- H 9 0.00450 0.23090 29. BD*( 1) C 7- H 10 0.00429 0.23013 30. RY ( 1) C 1 0.00301 0.59922 31. RY ( 2) C 1 0.00019 0.91015 32. RY ( 3) C 1 0.00016 1.08702 33. RY ( 4) C 1 0.00005 1.07299 34. RY ( 5) C 1 0.00002 1.63029 35. RY ( 6) C 1 0.00002 1.62624 36. RY ( 7) C 1 0.00000 1.72138 37. RY ( 8) C 1 0.00000 3.05806 38. RY ( 9) C 1 0.00000 1.89221 39. RY (10) C 1 0.00000 1.87036 40. RY ( 1) C 2 0.00266 0.69421 41. RY ( 2) C 2 0.00253 0.69605 42. RY ( 3) C 2 0.00067 1.63259 43. RY ( 4) C 2 0.00065 1.63285 44. RY ( 5) C 2 0.00056 1.98497 45. RY ( 6) C 2 0.00056 1.98911 46. RY ( 7) C 2 0.00045 1.50208 47. RY ( 8) C 2 0.00001 1.83260 48. RY ( 9) C 2 0.00000 0.42281 49. RY (10) C 2 0.00000 3.38211 50. RY ( 1) C 3 0.00293 0.60255 51. RY ( 2) C 3 0.00020 0.88513 52. RY ( 3) C 3 0.00016 1.07499 53. RY ( 4) C 3 0.00005 1.09797 54. RY ( 5) C 3 0.00002 1.65118 55. RY ( 6) C 3 0.00002 1.63106 56. RY ( 7) C 3 0.00000 1.72084 57. RY ( 8) C 3 0.00000 1.94186 58. RY ( 9) C 3 0.00000 3.09351 59. RY (10) C 3 0.00000 1.76397 60. RY ( 1) H 4 0.00034 0.47840 61. RY ( 1) H 5 0.00040 0.47761 62. RY ( 1) H 6 0.00052 0.47019 63. RY ( 1) C 7 0.00297 0.59989 64. RY ( 2) C 7 0.00019 0.99537 65. RY ( 3) C 7 0.00017 0.92631 66. RY ( 4) C 7 0.00005 1.12753 67. RY ( 5) C 7 0.00002 1.60635 68. RY ( 6) C 7 0.00002 1.67005 69. RY ( 7) C 7 0.00000 3.56506 70. RY ( 8) C 7 0.00000 1.47133 71. RY ( 9) C 7 0.00000 1.76187 72. RY (10) C 7 0.00000 1.74568 73. RY ( 1) H 8 0.00052 0.47087 74. RY ( 1) H 9 0.00037 0.47802 75. RY ( 1) H 10 0.00036 0.47645 76. RY ( 1) H 11 0.00039 0.47637 77. RY ( 1) H 12 0.00052 0.46951 78. RY ( 1) H 13 0.00034 0.47850 ------------------------------- Total Lewis 31.47920 ( 98.3725%) Valence non-Lewis 0.49872 ( 1.5585%) Rydberg non-Lewis 0.02208 ( 0.0690%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END $END NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS: 1 pass over DM reduced the maximum off-diagonal element to 0.98E-10 Hybridization/Polarization Analysis of NLMOs in NAO Basis: NLMO / Occupancy / Percent from Parent NBO / Atomic Hybrid Contributions ------------------------------------------------------------------------------- 1. (2.00000) 99.9999% CR ( 1) C 1 100.000% C 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 2. (2.00000) 99.9999% CR ( 1) C 2 100.000% C 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 3. (2.00000) 99.9999% CR ( 1) C 3 100.000% C 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 4. (2.00000) 99.9999% CR ( 1) C 7 100.000% C 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 5. (2.00000) 99.4454% BD ( 1) C 1- C 2 47.956% C 1 s( 26.66%)p 2.75( 73.26%)d 0.00( 0.09%) 51.524% C 2 s( 31.58%)p 2.16( 68.36%)d 0.00( 0.06%) 0.131% C 3 s( 1.79%)p53.55( 95.63%)d 1.45( 2.58%) 0.021% H 4 s(100.00%) 0.052% H 5 s(100.00%) 0.035% H 6 s(100.00%) 0.131% C 7 s( 0.52%)p99.99( 96.40%)d 5.90( 3.08%) 0.099% H 8 s(100.00%) 0.011% H 11 s(100.00%) 0.010% H 12 s(100.00%) 0.012% H 13 s(100.00%) 6. (2.00000) 96.8404% BD ( 1) C 1- H 11 63.181% C 1 s( 23.25%)p 3.30( 76.67%)d 0.00( 0.08%) 2.446% C 2 s( 0.44%)p99.99( 99.00%)d 1.28( 0.56%) 0.065% C 3 s( 73.59%)p 0.33( 24.37%)d 0.03( 2.03%) 0.099% H 4 s(100.00%) 0.017% H 5 s(100.00%) 0.208% C 7 s( 18.05%)p 4.50( 81.30%)d 0.04( 0.65%) 0.011% H 8 s(100.00%) 0.044% H 9 s(100.00%) 0.077% H 10 s(100.00%) 33.693% H 11 s(100.00%) 0.011% H 12 s(100.00%) 0.146% H 13 s(100.00%) 7. (2.00000) 99.3867% BD ( 1) C 1- H 12 64.128% C 1 s( 24.94%)p 3.01( 74.99%)d 0.00( 0.08%) 0.297% C 2 s( 4.15%)p22.23( 92.16%)d 0.89( 3.69%) 0.195% C 3 s( 34.03%)p 1.92( 65.28%)d 0.02( 0.70%) 0.038% C 7 s( 53.03%)p 0.84( 44.50%)d 0.05( 2.47%) 35.280% H 12 s(100.00%) 0.026% H 13 s(100.00%) 8. (2.00000) 94.9793% BD ( 1) C 1- H 13 62.335% C 1 s( 20.25%)p 3.93( 79.66%)d 0.00( 0.09%) 4.537% C 2 s( 0.17%)p99.99( 99.50%)d 2.05( 0.34%) 0.099% C 3 s( 17.41%)p 4.63( 80.63%)d 0.11( 1.95%) 0.198% H 4 s(100.00%) 0.018% H 5 s(100.00%) 0.063% C 7 s( 26.20%)p 2.75( 72.10%)d 0.07( 1.70%) 0.013% H 9 s(100.00%) 0.036% H 11 s(100.00%) 0.013% H 12 s(100.00%) 32.677% H 13 s(100.00%) 9. (2.00000) 99.4446% BD ( 1) C 2- C 3 0.131% C 1 s( 0.51%)p99.99( 96.45%)d 6.01( 3.05%) 51.537% C 2 s( 31.59%)p 2.16( 68.35%)d 0.00( 0.06%) 47.943% C 3 s( 26.69%)p 2.74( 73.22%)d 0.00( 0.09%) 0.013% H 4 s(100.00%) 0.011% H 5 s(100.00%) 0.010% H 6 s(100.00%) 0.132% C 7 s( 1.81%)p52.89( 95.67%)d 1.39( 2.52%) 0.035% H 8 s(100.00%) 0.037% H 9 s(100.00%) 0.034% H 10 s(100.00%) 0.015% H 11 s(100.00%) 0.099% H 12 s(100.00%) 10. (2.00000) 99.4465% BD ( 1) C 2- C 7 0.132% C 1 s( 1.80%)p53.05( 95.66%)d 1.41( 2.54%) 51.557% C 2 s( 31.57%)p 2.17( 68.37%)d 0.00( 0.06%) 0.129% C 3 s( 0.49%)p99.99( 96.37%)d 6.37( 3.14%) 0.015% H 5 s(100.00%) 0.099% H 6 s(100.00%) 47.924% C 7 s( 26.67%)p 2.75( 73.24%)d 0.00( 0.08%) 0.010% H 8 s(100.00%) 0.011% H 9 s(100.00%) 0.011% H 10 s(100.00%) 0.050% H 11 s(100.00%) 0.034% H 12 s(100.00%) 0.022% H 13 s(100.00%) 11. (2.00000) 94.6705% BD ( 1) C 3- H 4 0.064% C 1 s( 24.94%)p 2.94( 73.22%)d 0.07( 1.84%) 5.069% C 2 s( 0.14%)p99.99( 99.56%)d 2.06( 0.29%) 62.222% C 3 s( 20.07%)p 3.98( 79.84%)d 0.00( 0.09%) 32.484% H 4 s(100.00%) 0.036% H 5 s(100.00%) 0.014% H 6 s(100.00%) 0.029% C 7 s( 10.09%)p 8.45( 85.25%)d 0.46( 4.66%) 0.024% H 9 s(100.00%) 0.025% H 10 s(100.00%) 0.011% H 12 s(100.00%) 0.017% H 13 s(100.00%) 12. (2.00000) 96.9572% BD ( 1) C 3- H 5 0.202% C 1 s( 14.62%)p 5.80( 84.74%)d 0.04( 0.64%) 2.291% C 2 s( 0.49%)p99.99( 98.90%)d 1.23( 0.61%) 63.223% C 3 s( 23.37%)p 3.27( 76.54%)d 0.00( 0.08%) 0.142% H 4 s(100.00%) 33.764% H 5 s(100.00%) 0.011% H 6 s(100.00%) 0.074% C 7 s( 12.72%)p 6.69( 85.14%)d 0.17( 2.14%) 0.096% H 9 s(100.00%) 0.075% H 10 s(100.00%) 0.058% H 11 s(100.00%) 0.054% H 13 s(100.00%) 13. (2.00000) 99.3708% BD ( 1) C 3- H 6 0.037% C 1 s( 55.90%)p 0.74( 41.51%)d 0.05( 2.59%) 0.307% C 2 s( 4.14%)p22.29( 92.28%)d 0.87( 3.58%) 64.143% C 3 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.08%) 0.027% H 4 s(100.00%) 35.251% H 6 s(100.00%) 0.194% C 7 s( 34.61%)p 1.87( 64.69%)d 0.02( 0.70%) 0.011% H 10 s(100.00%) 0.011% H 12 s(100.00%) 14. (2.00000) 99.4463% BD ( 1) C 7- H 8 0.194% C 1 s( 34.99%)p 1.84( 64.31%)d 0.02( 0.70%) 0.247% C 2 s( 5.22%)p17.32( 90.36%)d 0.85( 4.42%) 0.037% C 3 s( 56.57%)p 0.72( 40.87%)d 0.05( 2.56%) 64.146% C 7 s( 24.95%)p 3.00( 74.97%)d 0.00( 0.08%) 35.321% H 8 s(100.00%) 0.015% H 9 s(100.00%) 0.017% H 10 s(100.00%) 15. (2.00000) 96.0699% BD ( 1) C 7- H 9 0.071% C 1 s( 6.81%)p13.35( 90.98%)d 0.32( 2.21%) 3.219% C 2 s( 0.28%)p99.99( 99.27%)d 1.60( 0.45%) 0.176% C 3 s( 0.37%)p99.99( 98.97%)d 1.81( 0.66%) 0.082% H 4 s(100.00%) 62.806% C 7 s( 22.73%)p 3.40( 77.19%)d 0.00( 0.09%) 0.011% H 8 s(100.00%) 33.296% H 9 s(100.00%) 0.163% H 10 s(100.00%) 0.012% H 11 s(100.00%) 0.145% H 13 s(100.00%) 16. (2.00000) 95.8677% BD ( 1) C 7- H 10 0.080% C 1 s( 58.15%)p 0.69( 39.89%)d 0.03( 1.96%) 3.512% C 2 s( 0.25%)p99.99( 99.33%)d 1.72( 0.43%) 0.156% C 3 s( 63.20%)p 0.57( 35.95%)d 0.01( 0.85%) 0.127% H 4 s(100.00%) 0.012% H 6 s(100.00%) 62.801% C 7 s( 20.79%)p 3.81( 79.12%)d 0.00( 0.09%) 0.012% H 8 s(100.00%) 0.033% H 9 s(100.00%) 33.099% H 10 s(100.00%) 0.019% H 11 s(100.00%) 0.146% H 13 s(100.00%) Maximum scratch memory used by NBO was 199184 words Maximum scratch memory used by G09NBO was 39417 words FORTRAN STOP Read Unf file /scratch/webmo-5066/597105/Gau-27976.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H9(+1) NAtoms= 13 NBasis= 78 NBsUse= 78 ICharg= 1 Multip= 1 NE= 32 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 N= 13 0 0 0 0 Recovered energy= -157.554206390 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C4H9(1+)\JZHOU\30-Jan-2017\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C4 H9(+1)\\1,1\C\C,1,1.465933021\C,2,1.465680444,1,119.966879\H,3,1.10714 05,2,106.8167328,1,115.1101539,0\H,3,1.100356266,2,110.3652432,1,-132. 7915038,0\H,3,1.090877627,2,114.5751749,1,-6.00982024,0\C,2,1.46633143 9,1,119.992758,3,179.986863,0\H,7,1.090479736,2,114.5766631,1,178.9218 02,0\H,7,1.103507377,2,108.686828,1,-56.90942788,0\H,7,1.103908049,2,1 08.6315536,1,55.02780688,0\H,1,1.100699642,2,110.2751227,3,-46.4604212 1,0\H,1,1.090755199,2,114.6013523,3,-173.0309837,0\H,1,1.106691136,2,1 06.8896377,3,65.57948659,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-157 .5542064\RMSD=9.463e-09\Dipole=-0.0021526,0.0012722,-0.0057667\Quadrup ole=1.3114382,-2.5634,1.2519618,0.1120515,0.0164342,0.2240496\PG=C01 [ X(C4H9)]\\@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 30 18:02:48 2017.