Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379147/Gau-31909.inp" -scrdir="/scratch/webmo-13362/379147/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31910. 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 22-May-2019 ****************************************** ------------------------------------------------------------------ #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) n-butyl anion ---------------------- 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 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 2 B9 1 A8 3 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 1.53641 B2 1.54371 B3 1.52443 B4 1.11768 B5 1.12039 B6 1.11058 B7 1.14232 B8 1.10293 B9 1.09893 B10 1.10163 B11 1.09938 B12 1.10021 A1 115.14056 A2 112.08615 A3 107.10588 A4 106.89253 A5 106.62843 A6 104.04254 A7 108.88783 A8 110.75769 A9 112.87377 A10 110.99202 A11 110.99384 D1 -176.61953 D2 174.99249 D3 -74.96899 D4 -56.55491 D5 51.78452 D6 122.0089 D7 -122.32533 D8 -178.03327 D9 -57.22678 D10 61.45498 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 1.536406 3 6 0 1.397474 0.000000 2.192238 4 6 0 1.317291 -0.083293 3.712273 5 1 0 2.364685 -0.170743 4.092435 6 1 0 0.996676 0.926316 4.077183 7 1 0 1.934339 -0.887933 1.796328 8 1 0 1.939639 0.870688 1.689391 9 1 0 -0.553132 0.884890 1.893444 10 1 0 -0.549483 -0.868347 1.925886 11 1 0 -1.014401 0.034834 -0.428205 12 1 0 0.555611 0.863026 -0.393838 13 1 0 0.490837 -0.902317 -0.394170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536406 0.000000 3 C 2.599777 1.543713 0.000000 4 C 3.939945 2.544914 1.524426 0.000000 5 H 4.729578 3.486283 2.139018 1.117678 0.000000 6 H 4.298238 2.882182 2.138158 1.120386 1.753630 7 H 2.785119 2.144214 1.110582 2.167727 2.443699 8 H 2.715573 2.131596 1.142320 2.321519 2.653273 9 H 2.161970 1.102932 2.162677 2.782804 3.803100 10 H 2.182887 1.098932 2.148398 2.700432 3.697697 11 H 1.101627 2.211317 3.561612 4.753346 5.647714 12 H 1.099375 2.186175 2.853302 4.282035 4.946520 13 H 1.100213 2.186830 2.885425 4.268104 4.916923 6 7 8 9 10 6 H 0.000000 7 H 3.061538 0.000000 8 H 2.567844 1.761876 0.000000 9 H 2.678122 3.056116 2.501148 0.000000 10 H 3.199922 2.487277 3.045636 1.753540 0.000000 11 H 5.013751 3.807245 3.729506 2.515038 2.563909 12 H 4.493170 3.124672 2.501087 2.541937 3.098387 13 H 4.857240 2.623393 3.095772 3.084989 2.542849 11 12 13 11 H 0.000000 12 H 1.775394 0.000000 13 H 1.773458 1.766531 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 -1.905992 0.126563 0.017240 2 6 0 -0.510161 -0.511029 -0.058107 3 6 0 0.669575 0.479890 0.038597 4 6 0 2.016525 -0.214696 -0.126179 5 1 0 2.799009 0.583328 -0.135209 6 1 0 2.220199 -0.761181 0.830448 7 1 0 0.528831 1.222007 -0.775557 8 1 0 0.444545 1.087807 0.979178 9 1 0 -0.411548 -1.251399 0.753427 10 1 0 -0.391169 -1.078759 -0.991475 11 1 0 -2.718657 -0.616217 -0.020659 12 1 0 -2.026415 0.702195 0.946095 13 1 0 -2.064475 0.827856 -0.815550 --------------------------------------------------------------------- Rotational constants (GHZ): 24.9855525 3.7147925 3.4849608 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 **** 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 121.7714591923 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= 4.92D-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) = -157.744308879 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0094 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.02153 -9.98873 -9.96026 -9.85828 -0.59356 Alpha occ. eigenvalues -- -0.49790 -0.40496 -0.32744 -0.27572 -0.24513 Alpha occ. eigenvalues -- -0.20408 -0.19609 -0.14700 -0.12948 -0.08074 Alpha occ. eigenvalues -- -0.06881 0.11330 Alpha virt. eigenvalues -- 0.25245 0.30223 0.30315 0.31513 0.34008 Alpha virt. eigenvalues -- 0.35484 0.38282 0.38929 0.40335 0.44258 Alpha virt. eigenvalues -- 0.45467 0.50853 0.69587 0.70866 0.71537 Alpha virt. eigenvalues -- 0.75219 0.80821 0.84038 0.88422 0.89550 Alpha virt. eigenvalues -- 0.90536 0.95074 0.99598 1.02120 1.03879 Alpha virt. eigenvalues -- 1.05487 1.08889 1.09746 1.12725 1.14164 Alpha virt. eigenvalues -- 1.14998 1.17359 1.20433 1.22736 1.46859 Alpha virt. eigenvalues -- 1.60728 1.64484 1.68713 1.83319 1.84992 Alpha virt. eigenvalues -- 2.04946 2.08112 2.10718 2.11786 2.15651 Alpha virt. eigenvalues -- 2.20211 2.29298 2.36052 2.39267 2.45978 Alpha virt. eigenvalues -- 2.51211 2.53936 2.60013 2.62710 2.76688 Alpha virt. eigenvalues -- 2.88434 2.97701 4.31042 4.43129 4.55100 Alpha virt. eigenvalues -- 4.71590 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.02153 -9.98873 -9.96026 -9.85828 -0.59356 1 1 C 1S 0.99294 -0.00325 0.00002 -0.00002 -0.14216 2 2S 0.04985 -0.00039 -0.00017 -0.00014 0.27196 3 2PX -0.00025 -0.00009 -0.00013 -0.00002 0.03918 4 2PY 0.00013 0.00009 -0.00005 -0.00003 -0.01449 5 2PZ 0.00001 0.00001 0.00000 -0.00002 -0.00141 6 3S -0.01712 0.00487 0.00037 0.00088 0.22287 7 3PX -0.00082 0.00200 0.00007 0.00052 -0.00192 8 3PY 0.00009 -0.00091 0.00030 0.00001 -0.00090 9 3PZ 0.00003 -0.00013 0.00010 0.00015 0.00009 10 4XX -0.00919 -0.00037 -0.00008 0.00000 0.00310 11 4YY -0.00908 -0.00019 -0.00003 -0.00005 -0.00053 12 4ZZ -0.00906 -0.00006 -0.00012 -0.00005 -0.00109 13 4XY 0.00008 0.00019 0.00002 -0.00002 -0.00186 14 4XZ 0.00001 0.00002 0.00001 0.00001 -0.00016 15 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00004 16 2 C 1S 0.00302 0.99304 -0.00356 -0.00001 -0.13575 17 2S -0.00010 0.05003 -0.00044 -0.00014 0.25770 18 2PX 0.00014 -0.00041 -0.00003 -0.00010 -0.03718 19 2PY -0.00009 -0.00014 -0.00012 0.00001 0.02987 20 2PZ -0.00001 0.00007 0.00001 0.00003 0.00546 21 3S 0.00404 -0.01968 0.00520 0.00019 0.20424 22 3PX -0.00215 0.00015 0.00181 0.00078 -0.01710 23 3PY 0.00081 -0.00102 0.00168 -0.00014 0.00311 24 3PZ 0.00010 -0.00017 -0.00009 -0.00033 0.00109 25 4XX -0.00033 -0.00900 -0.00028 -0.00002 0.00316 26 4YY -0.00021 -0.00894 -0.00027 -0.00002 -0.00140 27 4ZZ -0.00013 -0.00881 -0.00008 -0.00006 -0.00251 28 4XY 0.00007 -0.00006 -0.00019 0.00004 -0.00263 29 4XZ 0.00001 0.00000 -0.00004 -0.00002 -0.00046 30 4YZ -0.00001 -0.00001 -0.00003 0.00000 0.00003 31 3 C 1S -0.00008 0.00331 0.99311 -0.00119 -0.07456 32 2S -0.00013 -0.00019 0.04952 -0.00016 0.14103 33 2PX 0.00014 0.00002 -0.00066 -0.00025 -0.04741 34 2PY -0.00004 0.00008 0.00019 0.00012 -0.02449 35 2PZ -0.00001 0.00001 -0.00008 -0.00002 -0.00414 36 3S 0.00005 0.00490 -0.01932 0.00420 0.10522 37 3PX -0.00083 -0.00197 0.00106 0.00232 -0.01429 38 3PY 0.00050 -0.00152 0.00090 -0.00049 -0.00211 39 3PZ 0.00007 -0.00023 0.00061 0.00059 0.00193 40 4XX -0.00007 -0.00026 -0.00885 -0.00046 0.00274 41 4YY -0.00004 -0.00028 -0.00879 -0.00027 0.00029 42 4ZZ -0.00006 -0.00016 -0.00871 -0.00008 -0.00264 43 4XY 0.00003 -0.00011 -0.00004 0.00019 0.00428 44 4XZ 0.00000 -0.00003 -0.00001 0.00008 0.00008 45 4YZ 0.00000 -0.00002 -0.00003 -0.00002 -0.00014 46 4 C 1S -0.00004 -0.00003 0.00097 0.99301 -0.02160 47 2S -0.00016 -0.00012 -0.00023 0.04864 0.03910 48 2PX 0.00001 0.00009 0.00004 -0.00012 -0.02235 49 2PY 0.00003 0.00001 -0.00008 0.00115 0.01038 50 2PZ 0.00000 -0.00004 -0.00001 0.00163 0.00722 51 3S 0.00108 0.00007 0.00418 -0.01508 0.02688 52 3PX -0.00062 0.00000 -0.00176 0.00085 -0.00248 53 3PY 0.00005 -0.00009 0.00101 -0.00205 0.00270 54 3PZ 0.00012 0.00025 0.00022 -0.00276 0.00161 55 4XX 0.00002 -0.00003 -0.00025 -0.00891 0.00262 56 4YY -0.00006 0.00001 -0.00021 -0.00896 -0.00049 57 4ZZ -0.00006 -0.00007 -0.00012 -0.00894 -0.00154 58 4XY -0.00002 0.00002 0.00012 0.00004 -0.00199 59 4XZ -0.00001 -0.00001 0.00004 0.00007 -0.00089 60 4YZ -0.00001 0.00001 -0.00004 -0.00002 -0.00026 61 5 H 1S -0.00003 -0.00003 -0.00015 -0.00013 0.00870 62 2S 0.00012 0.00027 -0.00019 0.00292 0.00133 63 6 H 1S -0.00006 0.00001 -0.00017 -0.00010 0.01071 64 2S -0.00006 -0.00035 0.00011 0.00315 0.00316 65 7 H 1S -0.00006 -0.00019 0.00008 -0.00007 0.04092 66 2S -0.00028 -0.00001 0.00307 0.00012 0.01104 67 8 H 1S -0.00008 -0.00016 0.00004 -0.00024 0.03891 68 2S -0.00029 0.00004 0.00265 -0.00022 0.00856 69 9 H 1S -0.00014 0.00005 -0.00016 0.00001 0.07460 70 2S 0.00006 0.00292 0.00013 -0.00010 0.01742 71 10 H 1S -0.00014 0.00007 -0.00019 -0.00013 0.07236 72 2S 0.00005 0.00286 -0.00006 -0.00009 0.01467 73 11 H 1S -0.00009 -0.00016 -0.00003 -0.00002 0.08369 74 2S 0.00261 -0.00014 0.00030 0.00013 0.02150 75 12 H 1S -0.00004 -0.00018 -0.00001 -0.00007 0.08524 76 2S 0.00283 0.00003 -0.00039 -0.00011 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1.03879 1.05487 1.08889 1.09746 1 1 C 1S -0.02837 -0.00301 -0.01287 -0.00170 0.03838 2 2S 0.14054 0.06649 0.17676 0.03704 -1.00346 3 2PX -0.33376 -0.28573 0.08071 -0.00202 0.26363 4 2PY -0.37878 -0.43058 0.42485 0.02707 -0.21812 5 2PZ 0.32362 -0.47117 -0.22240 0.35973 -0.01495 6 3S -0.74269 -0.30333 -0.60900 -0.23211 1.33471 7 3PX 0.06518 0.33595 -0.18244 -0.00108 -0.74025 8 3PY 0.96301 0.70541 -0.22612 0.12023 0.72500 9 3PZ -0.41442 0.49911 0.35491 -0.43402 0.16578 10 4XX -0.06607 -0.06528 0.05723 0.00493 -0.13495 11 4YY 0.02961 -0.02618 0.05615 0.03922 0.01113 12 4ZZ 0.02079 0.09477 -0.10340 -0.04499 -0.02585 13 4XY -0.05523 -0.07292 0.08017 0.01748 0.08843 14 4XZ 0.01693 -0.02378 -0.02403 -0.01930 -0.01008 15 4YZ -0.07830 0.09445 0.05909 -0.13044 -0.01514 16 2 C 1S -0.01975 -0.00479 -0.00660 -0.00545 -0.01977 17 2S -0.00014 -0.01046 -0.02826 -0.01718 -0.01010 18 2PX 0.26381 0.00919 0.13805 0.05044 0.34136 19 2PY -0.45089 -0.07653 0.01746 -0.00070 -0.08947 20 2PZ 0.12293 -0.65213 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0.02238 61 5 H 1S 0.04497 0.04141 -0.02699 -0.03523 0.23434 62 2S 0.34480 0.14653 0.04483 0.09079 0.33358 63 6 H 1S -0.13108 0.07078 -0.10619 -0.04233 -0.09057 64 2S -0.11973 -0.24760 -0.24934 -0.24811 0.16062 65 7 H 1S -0.04850 -0.12543 0.01694 -0.45173 0.29690 66 2S -0.32248 0.19636 -0.16656 1.29055 -0.43333 67 8 H 1S -0.35996 0.14101 -0.35950 0.35616 0.06018 68 2S 0.72019 -0.16414 0.90077 -1.02373 -0.08255 69 9 H 1S -0.24912 0.24481 0.11064 0.22962 0.12105 70 2S 0.61299 -0.81449 -0.74559 -0.48191 -0.03119 71 10 H 1S -0.20620 -0.23118 -0.44221 -0.36575 -0.16481 72 2S 0.15997 1.14555 0.70928 0.53187 0.33316 73 11 H 1S -0.48975 -0.48532 0.43495 0.11586 0.52412 74 2S 0.93603 1.04821 -0.62843 -0.06190 -0.77831 75 12 H 1S -0.35855 0.53001 -0.23411 -0.53442 0.34646 76 2S 0.20142 -1.10497 0.06531 0.86541 -0.91745 77 13 H 1S 0.17559 -0.14096 -0.53952 0.36780 0.45386 78 2S -0.86627 0.22881 0.94282 -0.68366 -0.90214 46 47 48 49 50 V V V V V Eigenvalues -- 1.12725 1.14164 1.14998 1.17359 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-0.00046 -0.00810 0.21219 76 2S 0.00049 0.00613 -0.00726 -0.02265 0.11936 77 13 H 1S -0.00001 -0.00043 -0.00046 -0.00793 -0.00044 78 2S -0.00079 -0.00314 -0.00735 -0.02330 -0.00726 76 77 78 76 2S 0.18493 77 13 H 1S -0.00709 0.21253 78 2S -0.02245 0.12137 0.18354 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.68008 3 2PX 0.70767 4 2PY 0.69584 5 2PZ 0.69770 6 3S 0.62139 7 3PX 0.33570 8 3PY 0.32630 9 3PZ 0.34819 10 4XX -0.00036 11 4YY -0.00075 12 4ZZ 0.00422 13 4XY 0.01011 14 4XZ 0.00311 15 4YZ 0.01115 16 2 C 1S 1.99215 17 2S 0.68737 18 2PX 0.67686 19 2PY 0.69407 20 2PZ 0.70408 21 3S 0.57045 22 3PX 0.21996 23 3PY 0.29784 24 3PZ 0.31834 25 4XX -0.00350 26 4YY -0.00242 27 4ZZ 0.00491 28 4XY 0.00773 29 4XZ 0.00330 30 4YZ 0.01424 31 3 C 1S 1.99219 32 2S 0.69247 33 2PX 0.71430 34 2PY 0.65712 35 2PZ 0.65650 36 3S 0.57619 37 3PX 0.29132 38 3PY 0.29081 39 3PZ 0.28379 40 4XX -0.00467 41 4YY -0.00379 42 4ZZ 0.00064 43 4XY 0.01124 44 4XZ 0.00774 45 4YZ 0.01529 46 4 C 1S 1.99211 47 2S 0.67917 48 2PX 0.58308 49 2PY 0.64810 50 2PZ 0.71752 51 3S 0.72913 52 3PX 0.20458 53 3PY 0.40262 54 3PZ 0.57994 55 4XX -0.00113 56 4YY -0.00765 57 4ZZ -0.00886 58 4XY 0.01174 59 4XZ 0.00289 60 4YZ 0.00482 61 5 H 1S 0.52830 62 2S 0.53122 63 6 H 1S 0.52837 64 2S 0.52711 65 7 H 1S 0.53751 66 2S 0.42867 67 8 H 1S 0.53118 68 2S 0.50049 69 9 H 1S 0.53407 70 2S 0.38865 71 10 H 1S 0.52951 72 2S 0.38508 73 11 H 1S 0.53117 74 2S 0.38939 75 12 H 1S 0.52841 76 2S 0.36684 77 13 H 1S 0.52916 78 2S 0.36806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194999 0.263901 -0.035968 0.005052 -0.000410 -0.000110 2 C 0.263901 5.217417 0.380697 -0.070568 0.007290 -0.007103 3 C -0.035968 0.380697 4.882001 0.499581 -0.043321 -0.060893 4 C 0.005052 -0.070568 0.499581 5.546131 0.304332 0.329525 5 H -0.000410 0.007290 -0.043321 0.304332 0.874078 -0.068500 6 H -0.000110 -0.007103 -0.060893 0.329525 -0.068500 0.861843 7 H -0.007117 -0.041794 0.350422 -0.039300 -0.007531 0.009133 8 H 0.006420 -0.104902 0.274058 -0.061626 -0.005670 -0.013246 9 H -0.047153 0.358194 -0.038283 -0.001384 -0.000281 0.006813 10 H -0.026366 0.290919 -0.025454 0.026526 -0.000462 -0.001961 11 H 0.347527 -0.030062 0.004390 -0.000129 0.000003 0.000005 12 H 0.364265 -0.039865 -0.003610 -0.000094 -0.000009 -0.000027 13 H 0.367204 -0.038745 -0.002478 0.000012 -0.000005 0.000007 7 8 9 10 11 12 1 C -0.007117 0.006420 -0.047153 -0.026366 0.347527 0.364265 2 C -0.041794 -0.104902 0.358194 0.290919 -0.030062 -0.039865 3 C 0.350422 0.274058 -0.038283 -0.025454 0.004390 -0.003610 4 C -0.039300 -0.061626 -0.001384 0.026526 -0.000129 -0.000094 5 H -0.007531 -0.005670 -0.000281 -0.000462 0.000003 -0.000009 6 H 0.009133 -0.013246 0.006813 -0.001961 0.000005 -0.000027 7 H 0.775265 -0.076120 0.008205 -0.010487 -0.000043 -0.000842 8 H -0.076120 0.991442 -0.006708 0.014444 0.000248 0.013180 9 H 0.008205 -0.006708 0.687847 -0.043496 -0.002791 -0.004792 10 H -0.010487 0.014444 -0.043496 0.688980 -0.000596 0.006915 11 H -0.000043 0.000248 -0.002791 -0.000596 0.679531 -0.038474 12 H -0.000842 0.013180 -0.004792 0.006915 -0.038474 0.635842 13 H 0.006395 0.000143 0.006540 -0.004372 -0.039047 -0.037241 13 1 C 0.367204 2 C -0.038745 3 C -0.002478 4 C 0.000012 5 H -0.000005 6 H 0.000007 7 H 0.006395 8 H 0.000143 9 H 0.006540 10 H -0.004372 11 H -0.039047 12 H -0.037241 13 H 0.638803 Mulliken charges: 1 1 C -0.432243 2 C -0.185377 3 C -0.181142 4 C -0.538057 5 H -0.059514 6 H -0.055487 7 H 0.033815 8 H -0.031663 9 H 0.077288 10 H 0.085408 11 H 0.079436 12 H 0.104752 13 H 0.102784 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145271 2 C -0.022681 3 C -0.178990 4 C -0.653058 Electronic spatial extent (au): = 432.1700 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7705 Y= 0.9298 Z= 0.9030 Tot= 6.8934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9943 YY= -33.7581 ZZ= -33.1126 XY= 2.8875 XZ= 2.5958 YZ= -1.6418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7060 YY= 5.5302 ZZ= 6.1758 XY= 2.8875 XZ= 2.5958 YZ= -1.6418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.6092 YYY= 0.6248 ZZZ= 0.4662 XYY= -6.8676 XXY= 6.0027 XXZ= 5.8500 XZZ= -7.6014 YZZ= 0.5737 YYZ= 0.0878 XYZ= -2.2431 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.2593 YYYY= -100.4538 ZZZZ= -66.6210 XXXY= 16.6710 XXXZ= 14.7085 YYYX= 4.2607 YYYZ= -2.6215 ZZZX= 2.9095 ZZZY= -2.3766 XXYY= -107.4475 XXZZ= -102.7731 YYZZ= -28.2065 XXYZ= -4.7714 YYXZ= 1.5235 ZZXY= 2.1977 N-N= 1.217714591923D+02 E-N=-6.148207666977D+02 KE= 1.562688442951D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.021529 15.883240 2 O -9.988735 15.885466 3 O -9.960264 15.888431 4 O -9.858283 15.888257 5 O -0.593560 1.301904 6 O -0.497900 1.334086 7 O -0.404957 1.300846 8 O -0.327440 1.149796 9 O -0.275716 0.866636 10 O -0.245134 1.013465 11 O -0.204082 1.165644 12 O -0.196092 0.973718 13 O -0.146999 1.085519 14 O -0.129478 1.044003 15 O -0.080737 1.279283 16 O -0.068808 0.982371 17 O 0.113296 1.091758 18 V 0.252448 0.932110 19 V 0.302226 0.880433 20 V 0.303148 0.885580 21 V 0.315133 1.028393 22 V 0.340083 1.004929 23 V 0.354841 0.912544 24 V 0.382819 1.007947 25 V 0.389291 1.081192 26 V 0.403345 1.260414 27 V 0.442576 1.140275 28 V 0.454673 1.396300 29 V 0.508532 1.365385 30 V 0.695872 1.881310 31 V 0.708659 1.696878 32 V 0.715369 1.643210 33 V 0.752186 1.783839 34 V 0.808208 1.869779 35 V 0.840379 2.231302 36 V 0.884218 2.466829 37 V 0.895497 2.197955 38 V 0.905364 2.537647 39 V 0.950744 2.385518 40 V 0.995980 2.517576 41 V 1.021201 2.562099 42 V 1.038791 2.593697 43 V 1.054870 2.557179 44 V 1.088892 2.505017 45 V 1.097463 2.517834 46 V 1.127254 2.418216 47 V 1.141642 2.501666 48 V 1.149983 2.521473 49 V 1.173586 2.400072 50 V 1.204335 2.660141 51 V 1.227359 1.984241 52 V 1.468589 2.232023 53 V 1.607284 2.373055 54 V 1.644844 2.531674 55 V 1.687127 2.641335 56 V 1.833186 2.608611 57 V 1.849918 2.815569 58 V 2.049458 2.963605 59 V 2.081123 3.132072 60 V 2.107182 3.113031 61 V 2.117859 3.206933 62 V 2.156508 3.308159 63 V 2.202114 3.187201 64 V 2.292979 3.378583 65 V 2.360523 3.416289 66 V 2.392673 3.500476 67 V 2.459776 3.572831 68 V 2.512111 3.616679 69 V 2.539358 3.646565 70 V 2.600131 3.720160 71 V 2.627101 3.711407 72 V 2.766882 4.159264 73 V 2.884338 4.198400 74 V 2.977011 4.315082 75 V 4.310424 10.155773 76 V 4.431294 10.205096 77 V 4.550996 10.231499 78 V 4.715897 10.335119 Total kinetic energy from orbitals= 1.562688442951D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379147/Gau-31910.EIn" output file "/scratch/webmo-13362/379147/Gau-31910.EOu" message file "/scratch/webmo-13362/379147/Gau-31910.EMs" fchk file "/scratch/webmo-13362/379147/Gau-31910.EFC" mat. el file "/scratch/webmo-13362/379147/Gau-31910.EUF" Writing Wrt12E file "/scratch/webmo-13362/379147/Gau-31910.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 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H9(-1) n-butyl anion NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.02149 2 C 1 s Val( 2s) 1.10780 -0.02764 3 C 1 s Ryd( 3s) 0.00029 1.47862 4 C 1 s Ryd( 4s) 0.00002 4.33653 5 C 1 px Val( 2p) 1.14058 0.09859 6 C 1 px Ryd( 3p) 0.00172 0.75058 7 C 1 py Val( 2p) 1.19657 0.08342 8 C 1 py Ryd( 3p) 0.00095 0.80757 9 C 1 pz Val( 2p) 1.21955 0.07829 10 C 1 pz Ryd( 3p) 0.00050 0.79461 11 C 1 dxy Ryd( 3d) 0.00119 2.32863 12 C 1 dxz Ryd( 3d) 0.00027 1.98761 13 C 1 dyz Ryd( 3d) 0.00146 2.31241 14 C 1 dx2y2 Ryd( 3d) 0.00046 2.11446 15 C 1 dz2 Ryd( 3d) 0.00084 2.23215 16 C 2 s Cor( 1s) 1.99999 -9.98869 17 C 2 s Val( 2s) 1.05242 0.03056 18 C 2 s Ryd( 3s) 0.00114 1.55244 19 C 2 s Ryd( 4s) 0.00004 4.49708 20 C 2 px Val( 2p) 1.01232 0.15826 21 C 2 px Ryd( 3p) 0.00230 0.88494 22 C 2 py Val( 2p) 1.14589 0.13228 23 C 2 py Ryd( 3p) 0.00140 0.81756 24 C 2 pz Val( 2p) 1.22246 0.11850 25 C 2 pz Ryd( 3p) 0.00234 0.94828 26 C 2 dxy Ryd( 3d) 0.00064 2.41972 27 C 2 dxz Ryd( 3d) 0.00022 2.06846 28 C 2 dyz Ryd( 3d) 0.00175 2.36952 29 C 2 dx2y2 Ryd( 3d) 0.00078 2.21556 30 C 2 dz2 Ryd( 3d) 0.00073 2.29216 31 C 3 s Cor( 1s) 1.99999 -9.96022 32 C 3 s Val( 2s) 1.04840 0.06365 33 C 3 s Ryd( 3s) 0.00136 1.55369 34 C 3 s Ryd( 4s) 0.00005 4.53338 35 C 3 px Val( 2p) 1.09183 0.18089 36 C 3 px Ryd( 3p) 0.00223 0.89890 37 C 3 py Val( 2p) 1.11049 0.16943 38 C 3 py Ryd( 3p) 0.00159 0.86878 39 C 3 pz Val( 2p) 1.17373 0.15593 40 C 3 pz Ryd( 3p) 0.00265 1.00320 41 C 3 dxy Ryd( 3d) 0.00110 2.47407 42 C 3 dxz Ryd( 3d) 0.00093 2.14061 43 C 3 dyz Ryd( 3d) 0.00171 2.36913 44 C 3 dx2y2 Ryd( 3d) 0.00062 2.23719 45 C 3 dz2 Ryd( 3d) 0.00054 2.31619 46 C 4 s Cor( 1s) 1.99999 -9.85823 47 C 4 s Val( 2s) 1.24751 0.08765 48 C 4 s Ryd( 3s) 0.00169 1.43889 49 C 4 s Ryd( 4s) 0.00001 4.47383 50 C 4 px Val( 2p) 0.97099 0.26362 51 C 4 px Ryd( 3p) 0.00440 0.91099 52 C 4 py Val( 2p) 1.25716 0.22520 53 C 4 py Ryd( 3p) 0.00648 0.94224 54 C 4 pz Val( 2p) 1.46619 0.20196 55 C 4 pz Ryd( 3p) 0.00741 0.93772 56 C 4 dxy Ryd( 3d) 0.00132 2.49612 57 C 4 dxz Ryd( 3d) 0.00042 2.17260 58 C 4 dyz Ryd( 3d) 0.00124 2.24410 59 C 4 dx2y2 Ryd( 3d) 0.00028 2.26460 60 C 4 dz2 Ryd( 3d) 0.00163 2.38876 61 H 5 s Val( 1s) 0.88174 0.30227 62 H 5 s Ryd( 2s) 0.00170 0.93726 63 H 6 s Val( 1s) 0.89139 0.29740 64 H 6 s Ryd( 2s) 0.00189 0.94798 65 H 7 s Val( 1s) 0.82250 0.27916 66 H 7 s Ryd( 2s) 0.00242 0.88989 67 H 8 s Val( 1s) 0.88831 0.24526 68 H 8 s Ryd( 2s) 0.00790 0.91391 69 H 9 s Val( 1s) 0.79732 0.26665 70 H 9 s Ryd( 2s) 0.00238 0.85659 71 H 10 s Val( 1s) 0.78073 0.28535 72 H 10 s Ryd( 2s) 0.00661 0.85659 73 H 11 s Val( 1s) 0.80262 0.22380 74 H 11 s Ryd( 2s) 0.00154 0.79805 75 H 12 s Val( 1s) 0.79175 0.23661 76 H 12 s Ryd( 2s) 0.00256 0.81719 77 H 13 s Val( 1s) 0.79435 0.23404 78 H 13 s Ryd( 2s) 0.00172 0.81338 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67220 1.99999 4.66450 0.00771 6.67220 C 2 -0.44443 1.99999 4.43308 0.01136 6.44443 C 3 -0.43723 1.99999 4.42445 0.01279 6.43723 C 4 -0.96672 1.99999 4.94184 0.02488 6.96672 H 5 0.11656 0.00000 0.88174 0.00170 0.88344 H 6 0.10672 0.00000 0.89139 0.00189 0.89328 H 7 0.17508 0.00000 0.82250 0.00242 0.82492 H 8 0.10379 0.00000 0.88831 0.00790 0.89621 H 9 0.20031 0.00000 0.79732 0.00238 0.79969 H 10 0.21266 0.00000 0.78073 0.00661 0.78734 H 11 0.19584 0.00000 0.80262 0.00154 0.80416 H 12 0.20568 0.00000 0.79175 0.00256 0.79432 H 13 0.20393 0.00000 0.79435 0.00172 0.79607 ==================================================================== * Total * -1.00000 7.99998 25.91456 0.08546 34.00000 Natural Population --------------------------------------------------------- Core 7.99998 ( 99.9997% of 8) Valence 25.91456 ( 99.6714% of 26) Natural Minimal Basis 33.91454 ( 99.7486% of 34) Natural Rydberg Basis 0.08546 ( 0.2514% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.05)2p( 3.38)3p( 0.01) C 3 [core]2s( 1.05)2p( 3.38)3p( 0.01) C 4 [core]2s( 1.25)2p( 3.69)3p( 0.02) H 5 1s( 0.88) H 6 1s( 0.89) H 7 1s( 0.82) H 8 1s( 0.89)2s( 0.01) H 9 1s( 0.80) H 10 1s( 0.78)2s( 0.01) H 11 1s( 0.80) H 12 1s( 0.79) H 13 1s( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.65598 0.34402 4 12 0 1 1 0 2 2 1.88 33.71633 0.28367 4 12 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99998 (100.000% of 8) Valence Lewis 25.71636 ( 98.909% of 26) ================== ============================= Total Lewis 33.71633 ( 99.166% of 34) ----------------------------------------------------- Valence non-Lewis 0.23118 ( 0.680% of 34) Rydberg non-Lewis 0.05249 ( 0.154% of 34) ================== ============================= Total non-Lewis 0.28367 ( 0.834% of 34) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) 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. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.88272) LP ( 1) C 4 s( 26.15%)p 2.82( 73.79%)d 0.00( 0.06%) 0.0000 0.5109 0.0214 -0.0004 0.0378 -0.0031 -0.5055 0.0402 -0.6904 0.0515 0.0029 0.0032 -0.0194 0.0074 -0.0105 6. (1.99326) BD ( 1) C 1- C 2 ( 52.31%) 0.7233* C 1 s( 30.45%)p 2.28( 69.51%)d 0.00( 0.04%) 0.0000 0.5518 -0.0051 -0.0033 0.7520 -0.0055 -0.3574 -0.0066 -0.0418 -0.0007 -0.0137 -0.0015 0.0007 0.0109 -0.0097 ( 47.69%) 0.6906* C 2 s( 26.12%)p 2.83( 73.82%)d 0.00( 0.06%) 0.0000 0.5107 -0.0192 -0.0016 -0.7788 -0.0205 0.3600 -0.0024 0.0399 -0.0010 -0.0152 -0.0025 0.0005 0.0152 -0.0117 7. (1.99294) BD ( 1) C 1- H 11 ( 59.96%) 0.7743* C 1 s( 23.29%)p 3.29( 76.62%)d 0.00( 0.09%) 0.0000 0.4826 -0.0002 0.0010 -0.6393 -0.0035 -0.5972 0.0060 -0.0303 0.0004 0.0261 0.0013 0.0011 0.0036 -0.0146 ( 40.04%) 0.6328* H 11 s(100.00%) 1.0000 0.0014 8. (1.99204) BD ( 1) C 1- H 12 ( 60.61%) 0.7786* C 1 s( 23.21%)p 3.30( 76.70%)d 0.00( 0.09%) 0.0000 0.4818 0.0022 0.0011 -0.0963 -0.0075 0.4541 0.0018 0.7426 -0.0017 -0.0037 -0.0062 0.0225 -0.0068 0.0166 ( 39.39%) 0.6276* H 12 s(100.00%) 1.0000 0.0034 9. (1.99199) BD ( 1) C 1- H 13 ( 60.46%) 0.7775* C 1 s( 23.04%)p 3.34( 76.87%)d 0.00( 0.09%) 0.0000 0.4800 0.0022 0.0011 -0.1252 -0.0079 0.5553 0.0017 -0.6668 0.0019 -0.0056 0.0069 -0.0246 -0.0100 0.0103 ( 39.54%) 0.6288* H 13 s(100.00%) 1.0000 0.0024 10. (1.98391) BD ( 1) C 2- C 3 ( 52.52%) 0.7247* C 2 s( 29.41%)p 2.40( 70.56%)d 0.00( 0.04%) 0.0000 0.5423 -0.0045 -0.0018 0.6193 0.0010 0.5644 -0.0075 0.0586 -0.0001 0.0165 0.0025 0.0018 -0.0007 -0.0091 ( 47.48%) 0.6891* C 3 s( 25.24%)p 2.96( 74.70%)d 0.00( 0.06%) 0.0000 0.5023 -0.0079 -0.0014 -0.6566 -0.0070 -0.5590 -0.0119 -0.0566 -0.0018 0.0205 0.0023 0.0005 0.0082 -0.0117 11. (1.98062) BD ( 1) C 2- H 9 ( 60.27%) 0.7763* C 2 s( 21.80%)p 3.58( 78.11%)d 0.00( 0.09%) 0.0000 0.4668 0.0087 0.0015 0.0665 0.0059 -0.5892 -0.0034 0.6552 -0.0122 -0.0011 0.0004 -0.0264 -0.0118 0.0100 ( 39.73%) 0.6303* H 9 s(100.00%) 1.0000 0.0035 12. (1.98076) BD ( 1) C 2- H 10 ( 61.30%) 0.7829* C 2 s( 22.72%)p 3.40( 77.19%)d 0.00( 0.09%) 0.0000 0.4766 0.0087 0.0015 0.0648 0.0088 -0.4509 -0.0036 -0.7511 0.0123 -0.0013 -0.0008 0.0228 -0.0074 0.0172 ( 38.70%) 0.6221* H 10 s(100.00%) 1.0000 0.0091 13. (1.98528) BD ( 1) C 3- C 4 ( 56.03%) 0.7486* C 3 s( 33.02%)p 2.03( 66.95%)d 0.00( 0.03%) 0.0000 0.5744 -0.0159 -0.0006 0.7392 0.0089 -0.3489 0.0079 -0.0340 -0.0002 -0.0131 -0.0043 0.0005 0.0063 -0.0092 ( 43.97%) 0.6631* C 4 s( 28.50%)p 2.51( 71.41%)d 0.00( 0.10%) 0.0000 0.5333 -0.0231 -0.0019 -0.7511 -0.0398 0.3763 0.0231 0.0783 -0.0079 -0.0216 -0.0150 0.0039 0.0079 -0.0135 14. (1.97996) BD ( 1) C 3- H 7 ( 59.08%) 0.7686* C 3 s( 20.67%)p 3.83( 79.23%)d 0.00( 0.10%) 0.0000 0.4545 0.0126 0.0009 -0.1026 0.0150 0.5941 0.0040 -0.6546 0.0054 -0.0072 0.0094 -0.0261 -0.0110 0.0084 ( 40.92%) 0.6397* H 7 s(100.00%) 1.0000 0.0034 15. (1.98472) BD ( 1) C 3- H 8 ( 57.65%) 0.7593* C 3 s( 21.10%)p 3.73( 78.80%)d 0.00( 0.10%) 0.0000 0.4592 0.0124 0.0013 -0.1055 0.0214 0.4592 0.0025 0.7520 -0.0087 -0.0075 -0.0140 0.0225 -0.0073 0.0139 ( 42.35%) 0.6508* H 8 s(100.00%) 0.9998 0.0201 16. (1.98295) BD ( 1) C 4- H 5 ( 55.64%) 0.7459* C 4 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.13%) 0.0000 0.4768 -0.0116 0.0009 0.6335 0.0378 0.6041 0.0076 -0.0561 -0.0189 0.0277 0.0094 0.0052 -0.0080 -0.0183 ( 44.36%) 0.6661* H 5 s(100.00%) 1.0000 0.0008 17. (1.98521) BD ( 1) C 4- H 6 ( 55.28%) 0.7435* C 4 s( 22.59%)p 3.42( 77.28%)d 0.01( 0.13%) 0.0000 0.4753 -0.0071 0.0014 0.1666 0.0247 -0.4833 -0.0386 0.7135 0.0169 -0.0009 0.0073 -0.0204 0.0016 0.0288 ( 44.72%) 0.6688* H 6 s(100.00%) 1.0000 0.0017 ---------------- non-Lewis ---------------------------------------------------- 18. (0.01419) BD*( 1) C 1- C 2 ( 47.69%) 0.6906* C 1 s( 30.45%)p 2.28( 69.51%)d 0.00( 0.04%) 0.0000 0.5518 -0.0051 -0.0033 0.7520 -0.0055 -0.3574 -0.0066 -0.0418 -0.0007 -0.0137 -0.0015 0.0007 0.0109 -0.0097 ( 52.31%) -0.7233* C 2 s( 26.12%)p 2.83( 73.82%)d 0.00( 0.06%) 0.0000 0.5107 -0.0192 -0.0016 -0.7788 -0.0205 0.3600 -0.0024 0.0399 -0.0010 -0.0152 -0.0025 0.0005 0.0152 -0.0117 19. (0.00772) BD*( 1) C 1- H 11 ( 40.04%) 0.6328* C 1 s( 23.29%)p 3.29( 76.62%)d 0.00( 0.09%) 0.0000 -0.4826 0.0002 -0.0010 0.6393 0.0035 0.5972 -0.0060 0.0303 -0.0004 -0.0261 -0.0013 -0.0011 -0.0036 0.0146 ( 59.96%) -0.7743* H 11 s(100.00%) -1.0000 -0.0014 20. (0.01184) BD*( 1) C 1- H 12 ( 39.39%) 0.6276* C 1 s( 23.21%)p 3.30( 76.70%)d 0.00( 0.09%) 0.0000 -0.4818 -0.0022 -0.0011 0.0963 0.0075 -0.4541 -0.0018 -0.7426 0.0017 0.0037 0.0062 -0.0225 0.0068 -0.0166 ( 60.61%) -0.7786* H 12 s(100.00%) -1.0000 -0.0034 21. (0.01103) BD*( 1) C 1- H 13 ( 39.54%) 0.6288* C 1 s( 23.04%)p 3.34( 76.87%)d 0.00( 0.09%) 0.0000 -0.4800 -0.0022 -0.0011 0.1252 0.0079 -0.5553 -0.0017 0.6668 -0.0019 0.0056 -0.0069 0.0246 0.0100 -0.0103 ( 60.46%) -0.7775* H 13 s(100.00%) -1.0000 -0.0024 22. (0.02938) BD*( 1) C 2- C 3 ( 47.48%) 0.6891* C 2 s( 29.41%)p 2.40( 70.56%)d 0.00( 0.04%) 0.0000 0.5423 -0.0045 -0.0018 0.6193 0.0010 0.5644 -0.0075 0.0586 -0.0001 0.0165 0.0025 0.0018 -0.0007 -0.0091 ( 52.52%) -0.7247* C 3 s( 25.24%)p 2.96( 74.70%)d 0.00( 0.06%) 0.0000 0.5023 -0.0079 -0.0014 -0.6566 -0.0070 -0.5590 -0.0119 -0.0566 -0.0018 0.0205 0.0023 0.0005 0.0082 -0.0117 23. (0.01726) BD*( 1) C 2- H 9 ( 39.73%) 0.6303* C 2 s( 21.80%)p 3.58( 78.11%)d 0.00( 0.09%) 0.0000 -0.4668 -0.0087 -0.0015 -0.0665 -0.0059 0.5892 0.0034 -0.6552 0.0122 0.0011 -0.0004 0.0264 0.0118 -0.0100 ( 60.27%) -0.7763* H 9 s(100.00%) -1.0000 -0.0035 24. (0.02292) BD*( 1) C 2- H 10 ( 38.70%) 0.6221* C 2 s( 22.72%)p 3.40( 77.19%)d 0.00( 0.09%) 0.0000 -0.4766 -0.0087 -0.0015 -0.0648 -0.0088 0.4509 0.0036 0.7511 -0.0123 0.0013 0.0008 -0.0228 0.0074 -0.0172 ( 61.30%) -0.7829* H 10 s(100.00%) -1.0000 -0.0091 25. (0.00372) BD*( 1) C 3- C 4 ( 43.97%) 0.6631* C 3 s( 33.02%)p 2.03( 66.95%)d 0.00( 0.03%) 0.0000 -0.5744 0.0159 0.0006 -0.7392 -0.0089 0.3489 -0.0079 0.0340 0.0002 0.0131 0.0043 -0.0005 -0.0063 0.0092 ( 56.03%) -0.7486* C 4 s( 28.50%)p 2.51( 71.41%)d 0.00( 0.10%) 0.0000 -0.5333 0.0231 0.0019 0.7511 0.0398 -0.3763 -0.0231 -0.0783 0.0079 0.0216 0.0150 -0.0039 -0.0079 0.0135 26. (0.02082) BD*( 1) C 3- H 7 ( 40.92%) 0.6397* C 3 s( 20.67%)p 3.83( 79.23%)d 0.00( 0.10%) 0.0000 -0.4545 -0.0126 -0.0009 0.1026 -0.0150 -0.5941 -0.0040 0.6546 -0.0054 0.0072 -0.0094 0.0261 0.0110 -0.0084 ( 59.08%) -0.7686* H 7 s(100.00%) -1.0000 -0.0034 27. (0.08230) BD*( 1) C 3- H 8 ( 42.35%) 0.6508* C 3 s( 21.10%)p 3.73( 78.80%)d 0.00( 0.10%) 0.0000 -0.4592 -0.0124 -0.0013 0.1055 -0.0214 -0.4592 -0.0025 -0.7520 0.0087 0.0075 0.0140 -0.0225 0.0073 -0.0139 ( 57.65%) -0.7593* H 8 s(100.00%) -0.9998 -0.0201 28. (0.00363) BD*( 1) C 4- H 5 ( 44.36%) 0.6661* C 4 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.13%) 0.0000 -0.4768 0.0116 -0.0009 -0.6335 -0.0378 -0.6041 -0.0076 0.0561 0.0189 -0.0277 -0.0094 -0.0052 0.0080 0.0183 ( 55.64%) -0.7459* H 5 s(100.00%) -1.0000 -0.0008 29. (0.00635) BD*( 1) C 4- H 6 ( 44.72%) 0.6688* C 4 s( 22.59%)p 3.42( 77.28%)d 0.01( 0.13%) 0.0000 -0.4753 0.0071 -0.0014 -0.1666 -0.0247 0.4833 0.0386 -0.7135 -0.0169 0.0009 -0.0073 0.0204 -0.0016 -0.0288 ( 55.28%) -0.7435* H 6 s(100.00%) -1.0000 -0.0017 30. (0.00209) RY ( 1) C 1 s( 4.01%)p21.34( 85.45%)d 2.63( 10.54%) 0.0000 -0.0091 0.1996 0.0120 -0.0072 -0.8021 -0.0122 -0.4591 0.0005 -0.0103 -0.2167 0.0339 -0.0049 -0.2280 0.0729 31. (0.00085) RY ( 2) C 1 s( 1.15%)p56.84( 65.41%)d29.06( 33.44%) 0.0000 -0.0030 0.1060 0.0162 0.0071 -0.2277 0.0018 0.3633 0.0181 0.6854 0.0857 0.4164 -0.3664 0.0850 -0.1103 32. (0.00071) RY ( 3) C 1 s( 4.26%)p18.25( 77.82%)d 4.20( 17.92%) 0.0000 -0.0060 0.2052 0.0223 0.0104 -0.4548 0.0058 0.6609 -0.0105 -0.3665 0.2307 -0.1704 0.2315 0.2046 -0.0381 33. (0.00017) RY ( 4) C 1 s( 84.45%)p 0.11( 9.03%)d 0.08( 6.52%) 0.0000 0.0039 0.8952 -0.2077 -0.0010 0.2475 0.0029 -0.1702 0.0006 -0.0073 -0.0230 -0.0092 -0.0218 0.2392 -0.0831 34. (0.00002) RY ( 5) C 1 s( 4.20%)p 4.80( 20.18%)d18.01( 75.62%) 35. (0.00001) RY ( 6) C 1 s( 2.03%)p 0.51( 1.03%)d47.66( 96.93%) 36. (0.00000) RY ( 7) C 1 s( 17.08%)p 0.07( 1.17%)d 4.79( 81.74%) 37. (0.00000) RY ( 8) C 1 s( 19.43%)p 1.40( 27.17%)d 2.75( 53.40%) 38. (0.00000) RY ( 9) C 1 s( 62.72%)p 0.10( 6.18%)d 0.50( 31.10%) 39. (0.00000) RY (10) C 1 s( 0.67%)p10.17( 6.85%)d99.99( 92.47%) 40. (0.00266) RY ( 1) C 2 s( 0.08%)p99.99( 94.01%)d75.46( 5.92%) 0.0000 -0.0015 0.0090 0.0265 -0.0098 0.5131 0.0030 -0.4167 0.0212 0.7090 0.0252 -0.0183 0.1980 0.1368 0.0163 41. (0.00209) RY ( 2) C 2 s( 7.45%)p10.53( 78.40%)d 1.90( 14.15%) 0.0000 0.0026 0.2688 -0.0470 0.0022 -0.5302 0.0016 0.3981 0.0181 0.5866 0.0260 -0.0523 0.2566 -0.2464 0.1076 42. (0.00108) RY ( 3) C 2 s( 4.21%)p18.64( 78.45%)d 4.12( 17.34%) 0.0000 0.0073 0.2050 -0.0031 -0.0111 0.6424 0.0231 0.6089 -0.0003 -0.0210 -0.2523 -0.0068 -0.0935 -0.2936 0.1213 43. (0.00065) RY ( 4) C 2 s( 63.74%)p 0.20( 12.83%)d 0.37( 23.43%) 0.0000 -0.0002 0.7978 -0.0297 -0.0215 0.0151 0.0192 -0.3427 -0.0109 -0.0985 0.2693 0.1203 -0.2964 -0.2432 0.0183 44. (0.00028) RY ( 5) C 2 s( 0.71%)p 3.82( 2.72%)d99.99( 96.57%) 0.0000 0.0004 0.0839 0.0084 -0.0030 0.0301 0.0003 -0.0078 0.0156 -0.1612 -0.0761 0.8195 0.5264 0.0391 0.0984 45. (0.00016) RY ( 6) C 2 s( 29.01%)p 0.12( 3.48%)d 2.33( 67.51%) 0.0000 0.0048 0.4169 -0.3409 0.0121 -0.0078 -0.0097 0.1832 0.0023 -0.0299 -0.2343 -0.1179 0.0787 0.7269 -0.2678 46. (0.00002) RY ( 7) C 2 s( 37.90%)p 0.21( 8.00%)d 1.43( 54.10%) 47. (0.00002) RY ( 8) C 2 s( 0.57%)p20.80( 11.86%)d99.99( 87.57%) 48. (0.00000) RY ( 9) C 2 s( 31.94%)p 0.31( 9.83%)d 1.82( 58.22%) 49. (0.00000) RY (10) C 2 s( 24.35%)p 0.03( 0.75%)d 3.08( 74.90%) 50. (0.00353) RY ( 1) C 3 s( 5.77%)p12.89( 74.41%)d 3.43( 19.82%) 0.0000 -0.0004 0.2335 0.0568 -0.0117 -0.0073 -0.0158 0.4553 -0.0023 0.7324 -0.2701 -0.3063 0.1060 -0.1346 0.0458 51. (0.00225) RY ( 2) C 3 s( 18.27%)p 3.44( 62.87%)d 1.03( 18.87%) 0.0000 -0.0135 0.4265 -0.0239 -0.0004 0.7250 -0.0302 -0.2758 -0.0172 -0.1606 -0.1215 -0.1598 0.1997 -0.3097 0.1120 52. (0.00162) RY ( 3) C 3 s( 1.09%)p57.18( 62.09%)d33.91( 36.82%) 0.0000 0.0007 0.1020 0.0213 -0.0087 -0.2130 -0.0018 0.4816 -0.0266 -0.5855 -0.2058 -0.2687 0.4961 0.0731 0.0476 53. (0.00049) RY ( 4) C 3 s( 34.55%)p 1.38( 47.83%)d 0.51( 17.63%) 0.0000 0.0100 0.5429 -0.2251 0.0065 -0.5601 -0.0061 -0.4032 0.0063 -0.0431 -0.3818 0.0242 -0.1288 -0.1148 -0.0111 54. (0.00044) RY ( 5) C 3 s( 0.91%)p18.25( 16.68%)d90.18( 82.41%) 0.0000 -0.0026 -0.0462 0.0837 -0.0112 0.1027 -0.0194 0.3701 0.0162 -0.1362 -0.4088 0.6678 -0.2315 -0.3816 0.1084 55. (0.00004) RY ( 6) C 3 s( 27.99%)p 0.29( 8.25%)d 2.28( 63.76%) 56. (0.00004) RY ( 7) C 3 s( 1.56%)p 9.41( 14.72%)d53.50( 83.72%) 57. (0.00000) RY ( 8) C 3 s( 14.20%)p 0.81( 11.55%)d 5.23( 74.25%) 58. (0.00000) RY ( 9) C 3 s( 95.21%)p 0.02( 1.78%)d 0.03( 3.02%) 59. (0.00000) RY (10) C 3 s( 0.42%)p 0.38( 0.16%)d99.99( 99.42%) 60. (0.00242) RY ( 1) C 4 s( 5.67%)p16.07( 91.10%)d 0.57( 3.23%) 0.0000 -0.0222 0.2369 0.0080 -0.0107 0.4132 0.0289 0.5896 0.0437 0.6243 -0.1082 -0.0772 0.0778 -0.0859 0.0344 61. (0.00127) RY ( 2) C 4 s( 0.03%)p99.99( 90.28%)d99.99( 9.69%) 0.0000 0.0030 0.0157 0.0018 -0.0120 0.3563 -0.0335 0.4985 0.0019 -0.7254 -0.1747 0.1460 -0.1557 -0.1329 0.0560 62. (0.00032) RY ( 3) C 4 s( 2.51%)p37.61( 94.57%)d 1.16( 2.91%) 0.0000 0.0054 0.1019 0.1214 -0.0621 0.7791 0.0149 -0.5767 -0.0422 0.0171 0.0700 0.1287 -0.0448 -0.0202 0.0725 63. (0.00004) RY ( 4) C 4 s( 67.63%)p 0.06( 4.35%)d 0.41( 28.02%) 64. (0.00001) RY ( 5) C 4 s( 12.39%)p 0.39( 4.87%)d 6.68( 82.74%) 65. (0.00000) RY ( 6) C 4 s( 12.68%)p 0.27( 3.47%)d 6.61( 83.85%) 66. (0.00000) RY ( 7) C 4 s( 40.17%)p 0.10( 4.16%)d 1.39( 55.67%) 67. (0.00000) RY ( 8) C 4 s( 30.76%)p 0.07( 2.18%)d 2.18( 67.05%) 68. (0.00000) RY ( 9) C 4 s( 27.32%)p 0.17( 4.64%)d 2.49( 68.04%) 69. (0.00000) RY (10) C 4 s( 0.86%)p 0.90( 0.77%)d99.99( 98.37%) 70. (0.00170) RY ( 1) H 5 s(100.00%) -0.0008 1.0000 71. (0.00189) RY ( 1) H 6 s(100.00%) -0.0017 1.0000 72. (0.00243) RY ( 1) H 7 s(100.00%) -0.0034 1.0000 73. (0.00826) RY ( 1) H 8 s(100.00%) -0.0201 0.9998 74. (0.00239) RY ( 1) H 9 s(100.00%) -0.0035 1.0000 75. (0.00668) RY ( 1) H 10 s(100.00%) -0.0091 1.0000 76. (0.00154) RY ( 1) H 11 s(100.00%) -0.0014 1.0000 77. (0.00257) RY ( 1) H 12 s(100.00%) -0.0034 1.0000 78. (0.00173) RY ( 1) H 13 s(100.00%) -0.0024 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. LP ( 1) C 4 -- -- 144.7 271.1 -- -- -- -- 6. BD ( 1) C 1- C 2 92.8 335.4 92.9 334.1 1.4 -- -- -- 10. BD ( 1) C 2- C 3 86.4 40.0 86.0 42.1 2.2 -- -- -- 12. BD ( 1) C 2- H 10 148.1 281.8 148.5 279.2 1.4 -- -- -- 13. BD ( 1) C 3- C 4 96.2 332.7 93.6 334.5 3.2 83.3 151.7 1.2 15. BD ( 1) C 3- H 8 34.6 110.3 32.9 104.8 3.5 -- -- -- 16. BD ( 1) C 4- H 5 90.5 45.6 92.0 44.0 2.2 -- -- -- 17. BD ( 1) C 4- H 6 31.4 290.4 33.9 290.3 2.5 -- -- -- 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. LP ( 1) C 4 18. BD*( 1) C 1- C 2 0.58 0.46 0.015 5. LP ( 1) C 4 22. BD*( 1) C 2- C 3 1.94 0.49 0.028 5. LP ( 1) C 4 24. BD*( 1) C 2- H 10 0.55 0.53 0.015 5. LP ( 1) C 4 26. BD*( 1) C 3- H 7 0.61 0.53 0.016 5. LP ( 1) C 4 27. BD*( 1) C 3- H 8 13.82 0.48 0.073 5. LP ( 1) C 4 50. RY ( 1) C 3 1.05 1.14 0.031 5. LP ( 1) C 4 73. RY ( 1) H 8 0.57 0.80 0.019 6. BD ( 1) C 1- C 2 20. BD*( 1) C 1- H 12 0.53 0.93 0.020 6. BD ( 1) C 1- C 2 21. BD*( 1) C 1- H 13 0.51 0.92 0.019 6. BD ( 1) C 1- C 2 25. BD*( 1) C 3- C 4 1.13 1.01 0.030 6. BD ( 1) C 1- C 2 51. RY ( 2) C 3 0.69 1.69 0.031 7. BD ( 1) C 1- H 11 22. BD*( 1) C 2- C 3 2.38 0.91 0.042 7. BD ( 1) C 1- H 11 42. RY ( 3) C 2 0.56 1.43 0.025 8. BD ( 1) C 1- H 12 24. BD*( 1) C 2- H 10 2.29 0.95 0.042 8. BD ( 1) C 1- H 12 40. RY ( 1) C 2 0.61 1.36 0.026 9. BD ( 1) C 1- H 13 23. BD*( 1) C 2- H 9 2.30 0.93 0.041 10. BD ( 1) C 2- C 3 19. BD*( 1) C 1- H 11 1.71 0.87 0.034 10. BD ( 1) C 2- C 3 23. BD*( 1) C 2- H 9 0.57 0.91 0.020 10. BD ( 1) C 2- C 3 24. BD*( 1) C 2- H 10 0.63 0.93 0.022 10. BD ( 1) C 2- C 3 25. BD*( 1) C 3- C 4 0.64 0.96 0.022 10. BD ( 1) C 2- C 3 28. BD*( 1) C 4- H 5 1.16 0.97 0.030 10. BD ( 1) C 2- C 3 30. RY ( 1) C 1 0.96 1.32 0.032 10. BD ( 1) C 2- C 3 60. RY ( 1) C 4 0.74 1.27 0.027 10. BD ( 1) C 2- C 3 74. RY ( 1) H 9 0.53 1.14 0.022 10. BD ( 1) C 2- C 3 75. RY ( 1) H 10 0.52 1.14 0.022 11. BD ( 1) C 2- H 9 21. BD*( 1) C 1- H 13 3.04 0.86 0.046 11. BD ( 1) C 2- H 9 26. BD*( 1) C 3- H 7 2.44 0.90 0.042 12. BD ( 1) C 2- H 10 20. BD*( 1) C 1- H 12 2.89 0.85 0.044 12. BD ( 1) C 2- H 10 27. BD*( 1) C 3- H 8 2.32 0.85 0.040 13. BD ( 1) C 3- C 4 18. BD*( 1) C 1- C 2 2.71 0.81 0.042 13. BD ( 1) C 3- C 4 22. BD*( 1) C 2- C 3 0.67 0.84 0.021 13. BD ( 1) C 3- C 4 26. BD*( 1) C 3- H 7 0.71 0.87 0.022 13. BD ( 1) C 3- C 4 27. BD*( 1) C 3- H 8 0.63 0.83 0.020 13. BD ( 1) C 3- C 4 41. RY ( 2) C 2 0.81 1.49 0.031 13. BD ( 1) C 3- C 4 70. RY ( 1) H 5 0.57 1.18 0.023 13. BD ( 1) C 3- C 4 71. RY ( 1) H 6 0.52 1.19 0.022 13. BD ( 1) C 3- C 4 72. RY ( 1) H 7 0.70 1.13 0.025 13. BD ( 1) C 3- C 4 73. RY ( 1) H 8 0.54 1.14 0.022 14. BD ( 1) C 3- H 7 23. BD*( 1) C 2- H 9 3.10 0.85 0.046 14. BD ( 1) C 3- H 7 29. BD*( 1) C 4- H 6 2.37 0.90 0.041 14. BD ( 1) C 3- H 7 40. RY ( 1) C 2 0.50 1.28 0.023 14. BD ( 1) C 3- H 7 61. RY ( 2) C 4 0.63 1.35 0.026 15. BD ( 1) C 3- H 8 24. BD*( 1) C 2- H 10 3.16 0.86 0.047 15. BD ( 1) C 3- H 8 60. RY ( 1) C 4 0.62 1.21 0.024 16. BD ( 1) C 4- H 5 22. BD*( 1) C 2- C 3 4.02 0.76 0.049 17. BD ( 1) C 4- H 6 26. BD*( 1) C 3- H 7 3.61 0.80 0.048 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H9) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.02149 2. CR ( 1) C 2 1.99999 -9.98869 3. CR ( 1) C 3 1.99999 -9.96022 4. CR ( 1) C 4 1.99999 -9.85823 5. LP ( 1) C 4 1.88272 0.10744 27(v),22(v),50(v),26(v) 18(r),73(r),24(r) 6. BD ( 1) C 1- C 2 1.99326 -0.33248 25(v),51(v),20(g),21(g) 7. BD ( 1) C 1- H 11 1.99294 -0.31181 22(v),42(v) 8. BD ( 1) C 1- H 12 1.99204 -0.30671 24(v),40(v) 9. BD ( 1) C 1- H 13 1.99199 -0.30674 23(v) 10. BD ( 1) C 2- C 3 1.98391 -0.28434 19(v),28(v),30(v),60(v) 25(g),24(g),23(g),74(v) 75(v) 11. BD ( 1) C 2- H 9 1.98062 -0.26346 21(v),26(v) 12. BD ( 1) C 2- H 10 1.98076 -0.25944 20(v),27(v) 13. BD ( 1) C 3- C 4 1.98528 -0.23992 18(v),41(v),26(g),72(v) 22(g),27(g),70(v),73(v) 71(v) 14. BD ( 1) C 3- H 7 1.97996 -0.22715 23(v),29(v),61(v),40(v) 15. BD ( 1) C 3- H 8 1.98472 -0.21793 24(v),60(v) 16. BD ( 1) C 4- H 5 1.98295 -0.16492 22(v) 17. BD ( 1) C 4- H 6 1.98521 -0.16441 26(v) ------ non-Lewis ---------------------------------- 18. BD*( 1) C 1- C 2 0.01419 0.56733 19. BD*( 1) C 1- H 11 0.00772 0.58571 20. BD*( 1) C 1- H 12 0.01184 0.59501 21. BD*( 1) C 1- H 13 0.01103 0.59169 22. BD*( 1) C 2- C 3 0.02938 0.59629 23. BD*( 1) C 2- H 9 0.01726 0.62269 24. BD*( 1) C 2- H 10 0.02292 0.64218 25. BD*( 1) C 3- C 4 0.00372 0.67618 26. BD*( 1) C 3- H 7 0.02082 0.63476 27. BD*( 1) C 3- H 8 0.08230 0.59162 28. BD*( 1) C 4- H 5 0.00363 0.68103 29. BD*( 1) C 4- H 6 0.00635 0.67422 30. RY ( 1) C 1 0.00209 1.03898 31. RY ( 2) C 1 0.00085 1.29257 32. RY ( 3) C 1 0.00071 1.06260 33. RY ( 4) C 1 0.00017 1.74716 34. RY ( 5) C 1 0.00002 1.87621 35. RY ( 6) C 1 0.00001 2.13639 36. RY ( 7) C 1 0.00000 2.53282 37. RY ( 8) C 1 0.00000 2.12831 38. RY ( 9) C 1 0.00000 3.19534 39. RY (10) C 1 0.00000 2.11842 40. RY ( 1) C 2 0.00266 1.04972 41. RY ( 2) C 2 0.00209 1.24719 42. RY ( 3) C 2 0.00108 1.12115 43. RY ( 4) C 2 0.00065 1.64850 44. RY ( 5) C 2 0.00028 2.05371 45. RY ( 6) C 2 0.00016 2.50209 46. RY ( 7) C 2 0.00002 2.73234 47. RY ( 8) C 2 0.00002 2.17978 48. RY ( 9) C 2 0.00000 2.78614 49. RY (10) C 2 0.00000 2.72815 50. RY ( 1) C 3 0.00353 1.25111 51. RY ( 2) C 3 0.00225 1.35740 52. RY ( 3) C 3 0.00162 1.57443 53. RY ( 4) C 3 0.00049 1.54623 54. RY ( 5) C 3 0.00044 2.00867 55. RY ( 6) C 3 0.00004 2.06176 56. RY ( 7) C 3 0.00004 2.05118 57. RY ( 8) C 3 0.00000 2.17715 58. RY ( 9) C 3 0.00000 4.11395 59. RY (10) C 3 0.00000 2.23616 60. RY ( 1) C 4 0.00242 0.99018 61. RY ( 2) C 4 0.00127 1.12230 62. RY ( 3) C 4 0.00032 0.92351 63. RY ( 4) C 4 0.00004 1.92919 64. RY ( 5) C 4 0.00001 1.95077 65. RY ( 6) C 4 0.00000 2.17120 66. RY ( 7) C 4 0.00000 3.08572 67. RY ( 8) C 4 0.00000 3.00498 68. RY ( 9) C 4 0.00000 2.73632 69. RY (10) C 4 0.00000 2.33356 70. RY ( 1) H 5 0.00170 0.93681 71. RY ( 1) H 6 0.00189 0.94704 72. RY ( 1) H 7 0.00243 0.88794 73. RY ( 1) H 8 0.00826 0.90355 74. RY ( 1) H 9 0.00239 0.85456 75. RY ( 1) H 10 0.00668 0.85127 76. RY ( 1) H 11 0.00154 0.79724 77. RY ( 1) H 12 0.00257 0.81524 78. RY ( 1) H 13 0.00173 0.81200 ------------------------------- Total Lewis 33.71633 ( 99.1657%) Valence non-Lewis 0.23118 ( 0.6799%) Rydberg non-Lewis 0.05249 ( 0.1544%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 4 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 9 S 2 10 S 3 4 S 3 7 S 3 8 S 4 5 S 4 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1792917 words of 99969461 available 10 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 12 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.28367, f(w)=0.87255 converged after 52 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.28367 0.01826 0.87255 0.90506 0.90506 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 1 1 0 0 0 3. C 0 1 0 1 0 0 1 1 0 0 0 0 0 4. C 0 0 1 1 1 1 0 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 7. H 0 0 1 0 0 0 0 0 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 87.23 2 4.44 C 3- C 4, ( C 3- H 8), ( C 4), H 8 3 1.20 ( C 2- C 3), C 3- C 4, C 2, ( C 4) 4 0.78 C 1- C 2, ( C 1- H 12), ( C 2- H 10), H 12 5 0.74 C 2- C 3, ( C 2- H 10), ( C 3- H 8), H 10 6 0.72 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 7 0.71 C 3- C 4, ( C 3- H 7), ( C 4- H 6), H 7 8 0.58 C 1- C 2, ( C 1- H 13), ( C 2- H 9), H 13 9 0.58 C 2- C 3, ( C 2- H 9), ( C 3- H 7), H 9 10 0.55 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 11 0.47 C 1- C 2, ( C 1- H 11), ( C 2- C 3), H 11 12 0.40 C 1- C 2, ( C 1- H 12), ( C 2- H 10), H 10 13 0.37 C 3- C 4, ( C 3- H 7), ( C 4- H 6), H 6 14 0.36 C 2- C 3, ( C 2- H 9), ( C 3- H 7), H 7 15 0.34 C 1- C 2, ( C 1- H 13), ( C 2- H 9), H 9 16 0.26 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 17 0.25 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 18-19 0.02 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0072 1.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0160 0.0175 1.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.9814 c 0.9445 --- 0.9261 0.0000 0.0000 0.0000 0.0000 0.0000 0.7798 i 0.0715 --- 0.0756 0.0000 0.0000 0.0000 0.0000 0.0000 0.2016 3. C t 0.0000 1.0017 0.0002 1.0653 0.0000 0.0000 0.9798 0.9482 0.0000 c 0.0000 0.9261 --- 0.8722 0.0000 0.0000 0.8019 0.8031 0.0000 i 0.0000 0.0756 --- 0.1931 0.0000 0.0000 0.1779 0.1451 0.0000 4. C t 0.0000 0.0000 1.0653 0.9462 0.9920 0.9892 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8722 --- 0.8802 0.8848 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1931 --- 0.1118 0.1044 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9920 0.0025 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8802 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1118 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9892 0.0000 0.0037 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8848 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1044 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.9798 0.0000 0.0000 0.0000 0.0107 0.0000 0.0000 c 0.0000 0.0000 0.8019 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.1779 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9482 0.0000 0.0000 0.0000 0.0000 0.0444 0.0000 c 0.0000 0.0000 0.8031 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.1451 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 c 0.0000 0.7798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.2016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.9808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 0.9951 0.9882 0.9908 c 0.0000 0.7969 0.7784 0.7836 i 0.0000 0.1982 0.2098 0.2072 2. C t 0.9808 0.0000 0.0000 0.0000 c 0.7592 0.0000 0.0000 0.0000 i 0.2216 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0114 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0047 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0078 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0058 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9901 3.3034 0.6868 2. C 3.9800 3.4097 0.5703 3. C 3.9951 3.4033 0.5918 4. C 3.0465 2.6372 0.4093 5. H 0.9920 0.8802 0.1118 6. H 0.9892 0.8848 0.1044 7. H 0.9798 0.8019 0.1779 8. H 0.9482 0.8031 0.1451 9. H 0.9814 0.7798 0.2016 10. H 0.9808 0.7592 0.2216 11. H 0.9951 0.7969 0.1982 12. H 0.9882 0.7784 0.2098 13. H 0.9908 0.7836 0.2072 $NRTSTR STR ! Wgt = 87.23% LONE 4 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 9 S 2 10 S 3 4 S 3 7 S 3 8 S 4 5 S 4 6 END END $END Maximum scratch memory used by NBO was 2087804 words (15.93 MB) Maximum scratch memory used by G09NBO was 39417 words (0.30 MB) Read Unf file /scratch/webmo-13362/379147/Gau-31910.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H9(-1) n-butyl anion NAtoms= 13 NBasis= 78 NBsUse= 78 ICharg= -1 Multip= 1 NE= 34 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= -157.744308879 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C4H9(1-)\BESSELMAN\22-May-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C4H9(-1) n-butyl anion\\-1,1\C\C,1,1.536406492\C,2,1.543712783,1,115 .1405573\C,3,1.524426169,2,112.0861483,1,-176.6195304,0\H,4,1.11767842 2,3,107.1058822,2,174.9924851,0\H,4,1.120385724,3,106.8925288,2,-74.96 898589,0\H,3,1.110582393,2,106.628431,1,-56.55491157,0\H,3,1.142319656 ,2,104.0425357,1,51.78452441,0\H,2,1.102932316,1,108.8878275,3,122.008 9017,0\H,2,1.098932333,1,110.7576905,3,-122.3253281,0\H,1,1.101627371, 2,112.8737677,3,-178.0332733,0\H,1,1.099375054,2,110.9920182,3,-57.226 78073,0\H,1,1.100212669,2,110.9938366,3,61.45498319,0\\Version=EM64L-G 09RevD.01\State=1-A\HF=-157.7443089\RMSD=4.294e-09\Dipole=-0.7496049,0 .2990635,-2.5892241\Quadrupole=3.4451079,4.8595366,-8.3046445,-0.35263 49,-3.2531697,1.9380542\PG=C01 [X(C4H9)]\\@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 08:08:56 2019.