Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359600/Gau-28250.inp" -scrdir="/scratch/webmo-13362/359600/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28251. 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 7-Apr-2019 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; -------------------- S-2-butanol (C4H10O) -------------------- Symbolic Z-matrix: Charge = 0 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 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 O 3 B8 2 A7 1 D6 0 H 9 B9 3 A8 2 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.52485 B2 1.52593 B3 1.52209 B4 1.09257 B5 1.09641 B6 1.09425 B7 1.09624 B8 1.43495 B9 0.97419 B10 1.09972 B11 1.09722 B12 1.09438 B13 1.09367 B14 1.09147 A1 112.84698 A2 112.59412 A3 110.13552 A4 110.1983 A5 111.29217 A6 108.91392 A7 111.10049 A8 106.48283 A9 110.09938 A10 110.32991 A11 110.62665 A12 111.26055 A13 110.39274 D1 -177.93686 D2 -178.93263 D3 -59.39334 D4 60.24826 D5 -56.43831 D6 57.29396 D7 64.86209 D8 120.96956 D9 -122.03506 D10 62.0339 D11 -177.98469 D12 -57.22767 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 1.524853 3 6 0 1.406217 0.000000 2.117329 4 6 0 1.399854 -0.050591 3.638565 5 1 0 2.423520 -0.029810 4.019858 6 1 0 0.862047 0.814639 4.043862 7 1 0 0.904672 -0.955384 4.003975 8 1 0 1.956286 -0.864167 1.726960 9 8 0 2.163137 1.126487 1.651298 10 1 0 1.721438 1.920633 2.002422 11 1 0 -0.531434 0.885520 1.902772 12 1 0 -0.545754 -0.872202 1.906056 13 1 0 0.480308 -0.904619 -0.385524 14 1 0 -1.018610 0.035843 -0.396577 15 1 0 0.553785 0.860218 -0.380325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524853 0.000000 3 C 2.541757 1.525934 0.000000 4 C 3.898885 2.535731 1.522090 0.000000 5 H 4.693996 3.478417 2.157639 1.092569 0.000000 6 H 4.214212 2.784272 2.161316 1.096415 1.775351 7 H 4.214618 2.806641 2.173416 1.094248 1.778718 8 H 2.748860 2.148182 1.096243 2.150757 2.484319 9 O 2.945322 2.442156 1.434952 2.432559 2.648565 10 H 3.265252 2.623023 1.949718 2.581880 2.892611 11 H 2.164974 1.099723 2.141185 2.760281 3.748551 12 H 2.166018 1.097224 2.148387 2.731670 3.740905 13 H 1.094376 2.167618 2.817786 4.215237 4.893746 14 H 1.093674 2.175027 3.492964 4.705190 5.599773 15 H 1.091467 2.162488 2.775769 4.206767 4.863092 6 7 8 9 10 6 H 0.000000 7 H 1.770986 0.000000 8 H 3.063297 2.509782 0.000000 9 O 2.741250 3.384229 2.002802 0.000000 10 H 2.475733 3.597887 2.808228 0.974194 0.000000 11 H 2.555597 3.141079 3.046484 2.716987 2.481294 12 H 3.065542 2.551846 2.508455 3.376056 3.598524 13 H 4.766658 4.410256 2.577350 3.332559 3.901888 14 H 4.884761 4.903713 3.764231 3.937869 4.100669 15 H 4.435148 4.758321 3.062869 2.605457 2.857512 11 12 13 14 15 11 H 0.000000 12 H 1.757783 0.000000 13 H 3.076445 2.511014 0.000000 14 H 2.499260 2.519972 1.769561 0.000000 15 H 2.528018 3.072101 1.766373 1.775467 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -2.051339 -0.047592 -0.100557 2 6 0 -0.721158 -0.694004 0.270855 3 6 0 0.478308 0.027526 -0.336723 4 6 0 1.799301 -0.651333 -0.003727 5 1 0 2.630049 -0.092742 -0.441382 6 1 0 1.942126 -0.689280 1.082683 7 1 0 1.825037 -1.677759 -0.382100 8 1 0 0.354519 0.068248 -1.425193 9 8 0 0.504752 1.407271 0.056584 10 1 0 0.642838 1.417207 1.020891 11 1 0 -0.597941 -0.704074 1.363607 12 1 0 -0.704298 -1.743052 -0.050258 13 1 0 -2.207119 -0.080829 -1.183279 14 1 0 -2.889671 -0.563100 0.376491 15 1 0 -2.064232 0.999632 0.206779 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0032114 3.4589958 2.6844697 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 **** 14 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 **** 15 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 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5129985467 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.84D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=11327801. 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. SCF Done: E(RHF) = -232.147945301 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0018 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully in-core method, ICMem= 28300380. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2730203011D-01 E2= -0.8605755387D-01 alpha-beta T2 = 0.1686434518D+00 E2= -0.5355741832D+00 beta-beta T2 = 0.2730203011D-01 E2= -0.8605755387D-01 ANorm= 0.1106005204D+01 E2 = -0.7076892909D+00 EUMP2 = -0.23285563459155D+03 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55609 -11.27658 -11.22211 -11.21776 -11.21000 Alpha occ. eigenvalues -- -1.34873 -1.06033 -0.98572 -0.86576 -0.80018 Alpha occ. eigenvalues -- -0.65144 -0.64132 -0.61533 -0.57818 -0.56681 Alpha occ. eigenvalues -- -0.52868 -0.51504 -0.49641 -0.48184 -0.46110 Alpha occ. eigenvalues -- -0.42838 Alpha virt. eigenvalues -- 0.21327 0.25732 0.26785 0.28724 0.30127 Alpha virt. eigenvalues -- 0.32031 0.32922 0.33105 0.34017 0.35318 Alpha virt. eigenvalues -- 0.41977 0.42575 0.43782 0.44539 0.69272 Alpha virt. eigenvalues -- 0.71614 0.75601 0.77907 0.80956 0.83476 Alpha virt. eigenvalues -- 0.87939 0.91177 0.94784 0.99787 1.03375 Alpha virt. eigenvalues -- 1.10904 1.11461 1.13578 1.15608 1.17418 Alpha virt. eigenvalues -- 1.17883 1.18835 1.19373 1.20509 1.22302 Alpha virt. eigenvalues -- 1.23292 1.25962 1.28955 1.36935 1.43380 Alpha virt. eigenvalues -- 1.59604 1.62920 1.67241 1.75208 1.84706 Alpha virt. eigenvalues -- 1.92654 1.94640 2.03962 2.07946 2.15350 Alpha virt. eigenvalues -- 2.19533 2.21149 2.26048 2.32046 2.34387 Alpha virt. eigenvalues -- 2.44753 2.51499 2.52902 2.54822 2.60009 Alpha virt. eigenvalues -- 2.64516 2.69773 2.71599 2.81142 2.88964 Alpha virt. eigenvalues -- 2.93483 3.05038 3.12604 3.24061 4.18375 Alpha virt. eigenvalues -- 4.58705 4.67821 4.81221 4.97313 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.55609 -11.27658 -11.22211 -11.21776 -11.21000 1 1 C 1S 0.00001 -0.00012 0.02462 0.00007 0.99546 2 2S 0.00002 -0.00022 0.00075 -0.00015 0.02848 3 2PX 0.00001 -0.00014 0.00008 0.00000 0.00012 4 2PY 0.00000 -0.00001 0.00000 -0.00001 -0.00005 5 2PZ -0.00001 0.00005 -0.00001 0.00001 -0.00003 6 3S -0.00015 0.00042 0.00378 0.00113 -0.01541 7 3PX -0.00012 0.00028 0.00159 0.00055 -0.00096 8 3PY 0.00008 0.00008 -0.00077 -0.00014 0.00015 9 3PZ 0.00002 -0.00039 0.00048 0.00000 0.00002 10 4XX 0.00000 -0.00004 -0.00043 0.00000 -0.00183 11 4YY 0.00001 -0.00005 -0.00024 -0.00005 -0.00179 12 4ZZ 0.00001 -0.00009 -0.00018 -0.00005 -0.00179 13 4XY 0.00000 0.00002 0.00018 -0.00002 0.00002 14 4XZ -0.00001 -0.00002 -0.00010 0.00001 -0.00002 15 4YZ 0.00000 -0.00004 0.00007 0.00000 0.00000 16 2 C 1S 0.00000 0.00548 0.99553 0.00212 -0.02491 17 2S 0.00003 0.00010 0.02857 -0.00013 -0.00057 18 2PX -0.00003 0.00014 0.00002 -0.00012 -0.00002 19 2PY -0.00004 0.00000 0.00004 0.00005 -0.00003 20 2PZ 0.00001 -0.00005 0.00001 -0.00003 0.00001 21 3S -0.00013 0.00463 -0.01713 0.00023 0.00369 22 3PX -0.00027 0.00189 -0.00009 0.00095 -0.00177 23 3PY 0.00004 0.00132 -0.00071 -0.00042 0.00063 24 3PZ -0.00006 -0.00054 0.00044 0.00039 -0.00034 25 4XX -0.00004 -0.00030 -0.00162 -0.00001 -0.00035 26 4YY -0.00005 -0.00023 -0.00160 -0.00005 -0.00016 27 4ZZ -0.00002 -0.00019 -0.00161 -0.00006 -0.00009 28 4XY -0.00003 -0.00009 0.00001 0.00003 0.00013 29 4XZ 0.00000 0.00011 0.00002 -0.00002 -0.00007 30 4YZ -0.00001 0.00010 0.00004 0.00000 0.00008 31 3 C 1S -0.00003 0.99602 -0.00578 -0.00541 0.00018 32 2S 0.00016 0.02782 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16 2 C 1S -0.01692 -0.13231 0.06450 0.07372 -0.08839 17 2S 0.03162 0.24627 -0.11800 -0.13798 0.16483 18 2PX 0.01550 0.00934 0.08639 -0.12279 0.00090 19 2PY 0.01551 0.02420 -0.01437 0.01532 -0.08971 20 2PZ -0.00566 -0.02318 -0.00047 0.00258 0.08970 21 3S 0.01687 0.20308 -0.12279 -0.15893 0.20857 22 3PX 0.00245 -0.00045 0.01355 -0.03379 0.01003 23 3PY 0.00506 -0.00060 -0.00524 0.00767 -0.03346 24 3PZ 0.00003 -0.00388 0.00026 -0.00257 0.03023 25 4XX 0.00299 0.00873 -0.00292 0.00477 -0.00769 26 4YY 0.00143 0.00420 -0.00252 -0.00456 0.00491 27 4ZZ 0.00056 0.00390 -0.00138 -0.00620 0.00936 28 4XY 0.00303 -0.00011 0.00714 -0.01041 -0.00195 29 4XZ -0.00153 -0.00072 -0.00546 0.00670 0.00413 30 4YZ -0.00136 -0.00111 -0.00028 -0.00044 0.00766 31 3 C 1S -0.07221 -0.09889 -0.06388 0.07404 0.09303 32 2S 0.13430 0.18987 0.12308 -0.14508 -0.18707 33 2PX 0.00210 -0.02508 0.11028 0.11633 -0.01533 34 2PY 0.08419 -0.08217 -0.04029 0.01246 -0.09602 35 2PZ 0.03056 0.01232 -0.00740 0.00881 0.13457 36 3S 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0.10577 0.13899 65 7 H 1S -0.00039 -0.00481 -0.00040 -0.00586 0.20737 66 2S -0.00562 -0.01208 -0.00553 -0.01428 0.10206 67 8 H 1S -0.00001 -0.00055 0.00000 0.00038 0.00000 68 2S -0.00050 -0.00274 0.00031 0.00378 -0.00026 69 9 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 70 2S 0.00000 0.00008 0.00000 -0.00007 0.00000 71 2PX 0.00000 0.00030 0.00000 0.00001 0.00000 72 2PY 0.00000 -0.00023 0.00000 0.00005 0.00000 73 2PZ 0.00000 0.00004 0.00000 0.00009 0.00000 74 3S -0.00006 0.00049 -0.00009 -0.00183 0.00001 75 3PX -0.00021 0.00227 -0.00007 0.00016 0.00001 76 3PY -0.00013 -0.00150 -0.00015 0.00026 0.00004 77 3PZ -0.00001 0.00023 -0.00003 0.00057 0.00000 78 4XX 0.00000 0.00005 0.00000 0.00002 0.00000 79 4YY 0.00000 -0.00004 0.00000 0.00001 0.00000 80 4ZZ 0.00000 -0.00001 0.00000 0.00008 0.00000 81 4XY 0.00000 -0.00001 0.00000 -0.00001 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 -0.00005 0.00000 0.00048 0.00000 85 2S -0.00001 -0.00036 0.00035 0.00306 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00024 0.00000 87 2S 0.00000 -0.00013 0.00024 0.00294 0.00003 88 12 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 89 2S 0.00000 -0.00011 0.00003 0.00033 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.13038 67 8 H 1S -0.00015 0.21487 68 2S -0.00027 0.10264 0.12998 69 9 O 1S 0.00000 0.00000 0.00015 2.07845 70 2S 0.00001 -0.00008 -0.00207 -0.04248 0.50355 71 2PX 0.00007 0.00000 -0.00002 0.00000 0.00000 72 2PY 0.00012 -0.00002 0.00012 0.00000 0.00000 73 2PZ 0.00000 -0.00017 -0.00339 0.00000 0.00000 74 3S 0.00032 -0.00369 -0.01557 -0.03967 0.41939 75 3PX 0.00090 -0.00004 -0.00007 0.00000 0.00000 76 3PY 0.00164 -0.00036 0.00157 0.00000 0.00000 77 3PZ 0.00000 -0.00431 -0.01422 0.00000 0.00000 78 4XX -0.00001 0.00000 -0.00002 -0.00029 0.00115 79 4YY 0.00001 0.00001 -0.00013 -0.00035 0.00225 80 4ZZ 0.00000 0.00015 0.00134 -0.00051 0.00858 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 83 4YZ 0.00000 0.00008 0.00005 0.00000 0.00000 84 10 H 1S 0.00001 0.00000 0.00072 -0.00101 0.01703 85 2S -0.00002 0.00073 0.00488 0.00098 -0.01208 86 11 H 1S 0.00002 0.00000 0.00035 0.00000 0.00000 87 2S 0.00031 0.00039 0.00420 0.00001 -0.00009 88 12 H 1S 0.00000 0.00000 -0.00022 0.00000 0.00000 89 2S 0.00031 -0.00010 0.00013 0.00000 0.00001 90 13 H 1S 0.00000 0.00000 0.00027 0.00000 0.00000 91 2S 0.00001 0.00021 0.00250 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 -0.00010 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 95 2S -0.00001 0.00002 0.00016 -0.00001 0.00013 71 72 73 74 75 71 2PX 0.81686 72 2PY 0.00000 0.58642 73 2PZ 0.00000 0.00000 0.55806 74 3S 0.00000 0.00000 0.00000 0.64742 75 3PX 0.32203 0.00000 0.00000 0.00000 0.50838 76 3PY 0.00000 0.21229 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.18424 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00332 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00027 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00512 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00166 -0.00001 0.08094 0.00652 0.00228 85 2S 0.00046 0.00001 0.02270 -0.04726 0.00102 86 11 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00004 87 2S -0.00002 0.00004 0.00014 -0.00196 -0.00001 88 12 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 89 2S 0.00005 0.00014 0.00000 0.00031 0.00069 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00001 0.00000 0.00000 -0.00003 0.00012 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00001 0.00000 0.00000 0.00002 0.00010 94 15 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00027 95 2S 0.00093 -0.00003 0.00000 0.00092 0.00570 76 77 78 79 80 76 3PY 0.30994 77 3PZ 0.00000 0.24433 78 4XX 0.00000 0.00000 0.00050 79 4YY 0.00000 0.00000 -0.00021 0.00328 80 4ZZ 0.00000 0.00000 -0.00012 -0.00049 0.00552 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00010 0.10999 -0.00060 -0.00089 0.01649 85 2S -0.00002 0.04958 -0.00061 -0.00178 0.00673 86 11 H 1S -0.00018 -0.00005 0.00000 0.00000 0.00000 87 2S 0.00024 0.00084 0.00001 0.00001 0.00010 88 12 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 89 2S 0.00190 -0.00002 -0.00001 0.00001 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00004 -0.00002 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00005 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 95 2S -0.00007 0.00001 0.00001 -0.00002 0.00000 81 82 83 84 85 81 4XY 0.00107 82 4XZ 0.00000 0.00090 83 4YZ 0.00000 0.00000 0.00128 84 10 H 1S 0.00000 0.00055 -0.00007 0.18292 85 2S 0.00000 0.00005 -0.00001 0.05524 0.05202 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00035 87 2S -0.00001 0.00000 0.00000 0.00052 0.00317 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00001 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00004 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 95 2S 0.00001 0.00000 0.00000 -0.00003 0.00006 86 87 88 89 90 86 11 H 1S 0.20958 87 2S 0.10917 0.14956 88 12 H 1S -0.00043 -0.00626 0.20897 89 2S -0.00597 -0.01575 0.10524 0.13900 90 13 H 1S 0.00000 0.00033 -0.00001 -0.00043 0.20766 91 2S 0.00032 0.00357 -0.00040 -0.00191 0.10305 92 14 H 1S -0.00001 -0.00049 0.00000 -0.00042 -0.00041 93 2S -0.00038 -0.00216 -0.00032 -0.00176 -0.00578 94 15 H 1S 0.00000 -0.00038 0.00000 0.00031 -0.00040 95 2S -0.00030 -0.00147 0.00031 0.00337 -0.00553 91 92 93 94 95 91 2S 0.12994 92 14 H 1S -0.00588 0.20787 93 2S -0.01563 0.10267 0.12800 94 15 H 1S -0.00573 -0.00041 -0.00606 0.20632 95 2S -0.01454 -0.00535 -0.01458 0.09492 0.11560 Gross orbital populations: 1 1 1 C 1S 1.99664 2 2S 0.62659 3 2PX 0.67345 4 2PY 0.69546 5 2PZ 0.68645 6 3S 0.64839 7 3PX 0.29978 8 3PY 0.38328 9 3PZ 0.38826 10 4XX 0.01574 11 4YY 0.02118 12 4ZZ 0.02268 13 4XY 0.00908 14 4XZ 0.00700 15 4YZ 0.00442 16 2 C 1S 1.99684 17 2S 0.62943 18 2PX 0.67973 19 2PY 0.68411 20 2PZ 0.67553 21 3S 0.61609 22 3PX 0.24966 23 3PY 0.34562 24 3PZ 0.36441 25 4XX 0.01441 26 4YY 0.02057 27 4ZZ 0.02279 28 4XY 0.00932 29 4XZ 0.00678 30 4YZ 0.00464 31 3 C 1S 1.99702 32 2S 0.63886 33 2PX 0.69886 34 2PY 0.54346 35 2PZ 0.69544 36 3S 0.51493 37 3PX 0.20151 38 3PY 0.10149 39 3PZ 0.34286 40 4XX 0.01476 41 4YY 0.01961 42 4ZZ 0.02684 43 4XY 0.02113 44 4XZ 0.00722 45 4YZ 0.01076 46 4 C 1S 1.99666 47 2S 0.62964 48 2PX 0.68602 49 2PY 0.69320 50 2PZ 0.68263 51 3S 0.64953 52 3PX 0.31310 53 3PY 0.37395 54 3PZ 0.38767 55 4XX 0.01617 56 4YY 0.02001 57 4ZZ 0.02275 58 4XY 0.00966 59 4XZ 0.00589 60 4YZ 0.00534 61 5 H 1S 0.52164 62 2S 0.29716 63 6 H 1S 0.52480 64 2S 0.33063 65 7 H 1S 0.52309 66 2S 0.31606 67 8 H 1S 0.53555 68 2S 0.29713 69 9 O 1S 1.99539 70 2S 0.89856 71 2PX 1.14075 72 2PY 0.88399 73 2PZ 0.85088 74 3S 0.94140 75 3PX 0.80117 76 3PY 0.59750 77 3PZ 0.56942 78 4XX 0.00228 79 4YY 0.01966 80 4ZZ 0.03856 81 4XY 0.00268 82 4XZ 0.00155 83 4YZ 0.00248 84 10 H 1S 0.46211 85 2S 0.11304 86 11 H 1S 0.52770 87 2S 0.33251 88 12 H 1S 0.52641 89 2S 0.31673 90 13 H 1S 0.52441 91 2S 0.31899 92 14 H 1S 0.52475 93 2S 0.31702 94 15 H 1S 0.52177 95 2S 0.29692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100458 0.333313 -0.053525 0.004797 -0.000105 -0.000100 2 C 0.333313 5.152484 0.358040 -0.071300 0.005105 -0.006308 3 C -0.053525 0.358040 4.753723 0.364590 -0.035236 -0.035621 4 C 0.004797 -0.071300 0.364590 5.154132 0.391455 0.380876 5 H -0.000105 0.005105 -0.035236 0.391455 0.510893 -0.027205 6 H -0.000100 -0.006308 -0.035621 0.380876 -0.027205 0.558691 7 H -0.000146 -0.000063 -0.033353 0.376721 -0.022897 -0.026079 8 H -0.004237 -0.052699 0.413516 -0.047511 -0.003793 0.004462 9 O -0.002595 -0.054448 0.213637 -0.050191 0.001239 -0.000984 10 H -0.000305 -0.004512 -0.027136 -0.004753 -0.000416 0.003888 11 H -0.041247 0.387314 -0.040237 -0.005281 -0.000129 0.003419 12 H -0.036613 0.386261 -0.037562 -0.001259 -0.000104 0.000384 13 H 0.392404 -0.039450 -0.003922 -0.000077 0.000000 0.000002 14 H 0.393390 -0.037403 0.004342 -0.000074 0.000001 0.000000 15 H 0.392918 -0.036411 -0.006514 0.000104 -0.000001 0.000004 7 8 9 10 11 12 1 C -0.000146 -0.004237 -0.002595 -0.000305 -0.041247 -0.036613 2 C -0.000063 -0.052699 -0.054448 -0.004512 0.387314 0.386261 3 C -0.033353 0.413516 0.213637 -0.027136 -0.040237 -0.037562 4 C 0.376721 -0.047511 -0.050191 -0.004753 -0.005281 -0.001259 5 H -0.022897 -0.003793 0.001239 -0.000416 -0.000129 -0.000104 6 H -0.026079 0.004462 -0.000984 0.003888 0.003419 0.000384 7 H 0.541873 -0.000681 0.003138 -0.000019 0.000363 0.000305 8 H -0.000681 0.550123 -0.040658 0.006336 0.004942 -0.000194 9 O 0.003138 -0.040658 8.415031 0.252546 -0.001077 0.003142 10 H -0.000019 0.006336 0.252546 0.345406 0.004030 -0.000001 11 H 0.000363 0.004942 -0.001077 0.004030 0.577483 -0.028408 12 H 0.000305 -0.000194 0.003142 -0.000001 -0.028408 0.558438 13 H 0.000006 0.002982 0.000120 0.000043 0.004222 -0.002754 14 H -0.000002 -0.000105 0.000076 -0.000038 -0.003038 -0.002497 15 H -0.000011 0.000191 0.007298 0.000078 -0.002142 0.004002 13 14 15 1 C 0.392404 0.393390 0.392918 2 C -0.039450 -0.037403 -0.036411 3 C -0.003922 0.004342 -0.006514 4 C -0.000077 -0.000074 0.000104 5 H 0.000000 0.000001 -0.000001 6 H 0.000002 0.000000 0.000004 7 H 0.000006 -0.000002 -0.000011 8 H 0.002982 -0.000105 0.000191 9 O 0.000120 0.000076 0.007298 10 H 0.000043 -0.000038 0.000078 11 H 0.004222 -0.003038 -0.002142 12 H -0.002754 -0.002497 0.004002 13 H 0.543712 -0.027696 -0.026197 14 H -0.027696 0.541214 -0.026399 15 H -0.026197 -0.026399 0.511773 Mulliken charges: 1 1 C -0.478406 2 C -0.319924 3 C 0.165257 4 C -0.492230 5 H 0.181193 6 H 0.144572 7 H 0.160845 8 H 0.167326 9 O -0.746273 10 H 0.424854 11 H 0.139787 12 H 0.156860 13 H 0.156604 14 H 0.158228 15 H 0.181306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017733 2 C -0.023276 3 C 0.332583 4 C -0.005620 9 O -0.321419 Electronic spatial extent (au): = 520.8597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2022 Y= -1.4947 Z= 1.0234 Tot= 1.8227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8265 YY= -36.3904 ZZ= -30.8977 XY= -0.3473 XZ= 0.7014 YZ= 2.5452 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1216 YY= -2.6855 ZZ= 2.8072 XY= -0.3473 XZ= 0.7014 YZ= 2.5452 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6445 YYY= 0.5974 ZZZ= 2.2844 XYY= -0.3878 XXY= 2.0888 XXZ= 0.5848 XZZ= 2.3926 YZZ= 5.1726 YYZ= 3.3791 XYZ= 1.6377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.3115 YYYY= -176.5650 ZZZZ= -67.8284 XXXY= 7.7131 XXXZ= -3.8540 YYYX= -0.0128 YYYZ= 9.9334 ZZZX= 3.6499 ZZZY= 4.6020 XXYY= -104.8773 XXZZ= -86.1289 YYZZ= -37.2601 XXYZ= 1.0414 YYXZ= 1.4836 ZZXY= 3.3041 N-N= 1.935129985467D+02 E-N=-9.300454216769D+02 KE= 2.317391129078D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.556086 29.146727 2 O -11.276577 16.012272 3 O -11.222114 16.005382 4 O -11.217764 16.002937 5 O -11.210005 16.003797 6 O -1.348728 2.453910 7 O -1.060326 1.431300 8 O -0.985722 1.340293 9 O -0.865759 1.364772 10 O -0.800178 1.342425 11 O -0.651444 1.354333 12 O -0.641318 1.385146 13 O -0.615334 1.247735 14 O -0.578185 1.026582 15 O -0.566812 1.144096 16 O -0.528676 1.465855 17 O -0.515039 1.141191 18 O -0.496410 1.480679 19 O -0.481839 1.137682 20 O -0.461096 1.467394 21 O -0.428376 1.915047 22 V 0.213273 0.890169 23 V 0.257323 0.812524 24 V 0.267852 0.942914 25 V 0.287241 1.022736 26 V 0.301272 0.836731 27 V 0.320311 0.823974 28 V 0.329219 0.936127 29 V 0.331046 0.937033 30 V 0.340167 0.856239 31 V 0.353179 0.844184 32 V 0.419775 1.502160 33 V 0.425750 1.333753 34 V 0.437815 1.488110 35 V 0.445393 1.322683 36 V 0.692722 1.651761 37 V 0.716140 1.724675 38 V 0.756007 1.758857 39 V 0.779072 1.907228 40 V 0.809560 2.048043 41 V 0.834763 2.159330 42 V 0.879394 2.144777 43 V 0.911769 2.776011 44 V 0.947844 2.672633 45 V 0.997871 2.422390 46 V 1.033754 2.548057 47 V 1.109037 2.723161 48 V 1.114613 2.778629 49 V 1.135776 2.753940 50 V 1.156078 2.506169 51 V 1.174176 2.535152 52 V 1.178825 2.475361 53 V 1.188350 2.685865 54 V 1.193727 2.386424 55 V 1.205095 2.734506 56 V 1.223025 2.659995 57 V 1.232918 2.692625 58 V 1.259620 2.796167 59 V 1.289547 2.571148 60 V 1.369350 3.320904 61 V 1.433801 3.570102 62 V 1.596038 2.510242 63 V 1.629198 2.464435 64 V 1.672411 2.563498 65 V 1.752085 2.567279 66 V 1.847059 2.782664 67 V 1.926538 2.813122 68 V 1.946397 2.758940 69 V 2.039623 3.004449 70 V 2.079465 3.019833 71 V 2.153505 3.095511 72 V 2.195333 3.132956 73 V 2.211494 3.251732 74 V 2.260484 3.305158 75 V 2.320462 3.301529 76 V 2.343871 3.363570 77 V 2.447526 3.618934 78 V 2.514993 3.572181 79 V 2.529023 3.570029 80 V 2.548219 3.590117 81 V 2.600089 3.659508 82 V 2.645160 3.663932 83 V 2.697728 3.701447 84 V 2.715987 3.834915 85 V 2.811420 3.884198 86 V 2.889640 4.024947 87 V 2.934834 4.050319 88 V 3.050384 4.234619 89 V 3.126035 4.370842 90 V 3.240611 4.552262 91 V 4.183750 10.423340 92 V 4.587045 10.255083 93 V 4.678212 10.323535 94 V 4.812212 10.377677 95 V 4.973133 10.445726 Total kinetic energy from orbitals= 2.317391129078D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: S-2-butanol (C4H10O) Storage needed: 27860 in NPA, 36625 in NBO ( 33553157 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99948 -11.07018 2 C 1 S Val( 2S) 1.09456 -0.27203 3 C 1 S Ryd( 3S) 0.00047 1.50191 4 C 1 S Ryd( 4S) 0.00001 4.67182 5 C 1 px Val( 2p) 1.10774 -0.03746 6 C 1 px Ryd( 3p) 0.00215 0.83948 7 C 1 py Val( 2p) 1.20825 -0.05720 8 C 1 py Ryd( 3p) 0.00201 0.85845 9 C 1 pz Val( 2p) 1.21454 -0.05853 10 C 1 pz Ryd( 3p) 0.00196 0.86902 11 C 1 dxy Ryd( 3d) 0.00113 2.40350 12 C 1 dxz Ryd( 3d) 0.00080 2.29946 13 C 1 dyz Ryd( 3d) 0.00063 2.22927 14 C 1 dx2y2 Ryd( 3d) 0.00147 2.44480 15 C 1 dz2 Ryd( 3d) 0.00199 2.52747 16 C 2 S Cor( 1S) 1.99931 -11.07441 17 C 2 S Val( 2S) 1.03849 -0.25483 18 C 2 S Ryd( 3S) 0.00108 1.58874 19 C 2 S Ryd( 4S) 0.00001 4.72207 20 C 2 px Val( 2p) 1.04982 -0.04232 21 C 2 px Ryd( 3p) 0.00250 0.88888 22 C 2 py Val( 2p) 1.16972 -0.05921 23 C 2 py Ryd( 3p) 0.00241 0.92071 24 C 2 pz Val( 2p) 1.18534 -0.06059 25 C 2 pz Ryd( 3p) 0.00255 0.95412 26 C 2 dxy Ryd( 3d) 0.00109 2.47261 27 C 2 dxz Ryd( 3d) 0.00075 2.33549 28 C 2 dyz Ryd( 3d) 0.00062 2.27976 29 C 2 dx2y2 Ryd( 3d) 0.00165 2.49029 30 C 2 dz2 Ryd( 3d) 0.00220 2.54635 31 C 3 S Cor( 1S) 1.99912 -11.14189 32 C 3 S Val( 2S) 0.94548 -0.20622 33 C 3 S Ryd( 3S) 0.00162 1.57111 34 C 3 S Ryd( 4S) 0.00006 4.74609 35 C 3 px Val( 2p) 1.01849 -0.02786 36 C 3 px Ryd( 3p) 0.00305 0.96808 37 C 3 py Val( 2p) 0.72683 0.04686 38 C 3 py Ryd( 3p) 0.00658 0.92550 39 C 3 pz Val( 2p) 1.13589 -0.05276 40 C 3 pz Ryd( 3p) 0.00270 1.02905 41 C 3 dxy Ryd( 3d) 0.00243 2.52061 42 C 3 dxz Ryd( 3d) 0.00084 2.35674 43 C 3 dyz Ryd( 3d) 0.00144 2.34905 44 C 3 dx2y2 Ryd( 3d) 0.00234 2.54333 45 C 3 dz2 Ryd( 3d) 0.00288 2.57059 46 C 4 S Cor( 1S) 1.99942 -11.07589 47 C 4 S Val( 2S) 1.10322 -0.28986 48 C 4 S Ryd( 3S) 0.00047 1.48749 49 C 4 S Ryd( 4S) 0.00001 4.66700 50 C 4 px Val( 2p) 1.13230 -0.05971 51 C 4 px Ryd( 3p) 0.00178 0.81224 52 C 4 py Val( 2p) 1.20260 -0.06829 53 C 4 py Ryd( 3p) 0.00209 0.86290 54 C 4 pz Val( 2p) 1.21348 -0.07072 55 C 4 pz Ryd( 3p) 0.00170 0.86373 56 C 4 dxy Ryd( 3d) 0.00124 2.42936 57 C 4 dxz Ryd( 3d) 0.00067 2.27594 58 C 4 dyz Ryd( 3d) 0.00072 2.27415 59 C 4 dx2y2 Ryd( 3d) 0.00142 2.41034 60 C 4 dz2 Ryd( 3d) 0.00203 2.51807 61 H 5 S Val( 1S) 0.76906 0.18213 62 H 5 S Ryd( 2S) 0.00096 0.82270 63 H 6 S Val( 1S) 0.79456 0.14812 64 H 6 S Ryd( 2S) 0.00113 0.84203 65 H 7 S Val( 1S) 0.77958 0.16349 66 H 7 S Ryd( 2S) 0.00068 0.82984 67 H 8 S Val( 1S) 0.78923 0.18204 68 H 8 S Ryd( 2S) 0.00177 0.80648 69 O 9 S Cor( 1S) 1.99984 -20.35343 70 O 9 S Val( 2S) 1.68577 -1.12327 71 O 9 S Ryd( 3S) 0.00106 1.68349 72 O 9 S Ryd( 4S) 0.00002 4.06567 73 O 9 px Val( 2p) 1.96201 -0.47140 74 O 9 px Ryd( 3p) 0.00231 1.34085 75 O 9 py Val( 2p) 1.59502 -0.37782 76 O 9 py Ryd( 3p) 0.00163 1.36700 77 O 9 pz Val( 2p) 1.54838 -0.34404 78 O 9 pz Ryd( 3p) 0.00147 1.48774 79 O 9 dxy Ryd( 3d) 0.00116 2.32986 80 O 9 dxz Ryd( 3d) 0.00078 2.15858 81 O 9 dyz Ryd( 3d) 0.00121 2.39907 82 O 9 dx2y2 Ryd( 3d) 0.00185 2.64796 83 O 9 dz2 Ryd( 3d) 0.00237 2.74606 84 H 10 S Val( 1S) 0.52826 0.29191 85 H 10 S Ryd( 2S) 0.00153 0.81729 86 H 11 S Val( 1S) 0.79440 0.15446 87 H 11 S Ryd( 2S) 0.00168 0.84752 88 H 12 S Val( 1S) 0.77948 0.16996 89 H 12 S Ryd( 2S) 0.00119 0.83626 90 H 13 S Val( 1S) 0.78716 0.17196 91 H 13 S Ryd( 2S) 0.00089 0.84285 92 H 14 S Val( 1S) 0.78333 0.17683 93 H 14 S Ryd( 2S) 0.00065 0.82497 94 H 15 S Val( 1S) 0.77080 0.19309 95 H 15 S Ryd( 2S) 0.00116 0.85191 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.63720 1.99948 4.62508 0.01263 6.63720 C 2 -0.45753 1.99931 4.44337 0.01486 6.45753 C 3 0.15025 1.99912 3.82669 0.02394 5.84975 C 4 -0.66314 1.99942 4.65160 0.01212 6.66314 H 5 0.22998 0.00000 0.76906 0.00096 0.77002 H 6 0.20431 0.00000 0.79456 0.00113 0.79569 H 7 0.21975 0.00000 0.77958 0.00068 0.78025 H 8 0.20900 0.00000 0.78923 0.00177 0.79100 O 9 -0.80489 1.99984 6.79118 0.01387 8.80489 H 10 0.47022 0.00000 0.52826 0.00153 0.52978 H 11 0.20393 0.00000 0.79440 0.00168 0.79607 H 12 0.21934 0.00000 0.77948 0.00119 0.78066 H 13 0.21195 0.00000 0.78716 0.00089 0.78805 H 14 0.21601 0.00000 0.78333 0.00065 0.78399 H 15 0.22804 0.00000 0.77080 0.00116 0.77196 ======================================================================= * Total * 0.00000 9.99717 31.91379 0.08905 42.00000 Natural Population -------------------------------------------------------- Core 9.99717 ( 99.9717% of 10) Valence 31.91379 ( 99.7306% of 32) Natural Minimal Basis 41.91095 ( 99.7880% of 42) Natural Rydberg Basis 0.08905 ( 0.2120% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.53)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.04)2p( 3.40)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.95)2p( 2.88)3p( 0.01)3d( 0.01) C 4 [core]2S( 1.10)2p( 3.55)3p( 0.01)3d( 0.01) H 5 1S( 0.77) H 6 1S( 0.79) H 7 1S( 0.78) H 8 1S( 0.79) O 9 [core]2S( 1.69)2p( 5.11)3p( 0.01)3d( 0.01) H 10 1S( 0.53) H 11 1S( 0.79) H 12 1S( 0.78) H 13 1S( 0.79) H 14 1S( 0.78) H 15 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.79186 0.20814 5 14 0 2 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99718 ( 99.972% of 10) Valence Lewis 31.79468 ( 99.358% of 32) ================== ============================ Total Lewis 41.79186 ( 99.504% of 42) ----------------------------------------------------- Valence non-Lewis 0.15893 ( 0.378% of 42) Rydberg non-Lewis 0.04921 ( 0.117% of 42) ================== ============================ Total non-Lewis 0.20814 ( 0.496% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99141) BD ( 1) C 1 - C 2 ( 49.18%) 0.7013* C 1 s( 28.01%)p 2.57( 71.88%)d 0.00( 0.11%) 0.0002 0.5291 -0.0124 0.0014 0.7370 0.0042 -0.3638 -0.0145 0.2073 0.0108 -0.0211 0.0119 -0.0057 0.0162 -0.0133 ( 50.82%) 0.7129* C 2 s( 27.61%)p 2.62( 72.29%)d 0.00( 0.10%) 0.0001 0.5252 -0.0146 0.0007 -0.7418 -0.0149 0.3598 -0.0075 -0.2069 0.0052 -0.0210 0.0125 -0.0061 0.0152 -0.0131 2. (1.99152) BD ( 1) C 1 - H 13 ( 60.66%) 0.7789* C 1 s( 23.65%)p 3.22( 76.23%)d 0.01( 0.13%) 0.0000 -0.4862 -0.0045 0.0004 0.1202 0.0168 0.0302 -0.0064 0.8640 -0.0052 -0.0004 -0.0072 -0.0028 -0.0004 -0.0346 ( 39.34%) 0.6272* H 13 s(100.00%) -1.0000 -0.0009 3. (1.99147) BD ( 1) C 1 - H 14 ( 60.78%) 0.7796* C 1 s( 24.10%)p 3.14( 75.78%)d 0.01( 0.12%) 0.0000 -0.4909 -0.0016 0.0006 0.6633 0.0041 0.4137 -0.0127 -0.3827 0.0090 -0.0225 0.0204 0.0132 -0.0100 0.0072 ( 39.22%) 0.6263* H 14 s(100.00%) -1.0000 -0.0002 4. (1.99143) BD ( 1) C 1 - H 15 ( 61.50%) 0.7842* C 1 s( 24.24%)p 3.12( 75.64%)d 0.01( 0.12%) 0.0000 0.4923 0.0044 -0.0003 -0.0117 -0.0149 0.8329 -0.0020 0.2494 -0.0061 0.0003 0.0000 0.0170 -0.0277 -0.0129 ( 38.50%) 0.6205* H 15 s(100.00%) 1.0000 0.0014 5. (1.98632) BD ( 1) C 2 - C 3 ( 50.75%) 0.7124* C 2 s( 27.31%)p 2.66( 72.57%)d 0.00( 0.11%) 0.0002 0.5226 -0.0073 0.0012 0.6637 0.0045 0.4089 0.0051 -0.3436 -0.0029 0.0221 -0.0180 -0.0108 0.0114 -0.0085 ( 49.25%) 0.7018* C 3 s( 28.67%)p 2.48( 71.20%)d 0.00( 0.13%) 0.0002 0.5355 -0.0002 0.0016 -0.6665 0.0000 -0.3772 -0.0061 0.3542 -0.0052 0.0234 -0.0192 -0.0132 0.0122 -0.0066 6. (1.98293) BD ( 1) C 2 - H 11 ( 60.35%) 0.7769* C 2 s( 22.19%)p 3.50( 77.68%)d 0.01( 0.13%) -0.0001 0.4709 0.0100 -0.0008 0.0865 -0.0089 -0.0040 -0.0171 0.8768 -0.0084 0.0004 0.0082 0.0007 0.0002 0.0358 ( 39.65%) 0.6297* H 11 s(100.00%) 1.0000 0.0027 7. (1.98125) BD ( 1) C 2 - H 12 ( 60.99%) 0.7810* C 2 s( 22.91%)p 3.36( 76.95%)d 0.01( 0.13%) 0.0001 -0.4786 -0.0088 0.0009 -0.0050 0.0061 0.8374 -0.0041 0.2607 -0.0170 0.0017 0.0010 -0.0184 0.0285 0.0128 ( 39.01%) 0.6246* H 12 s(100.00%) -1.0000 -0.0015 8. (1.99082) BD ( 1) C 3 - C 4 ( 49.43%) 0.7031* C 3 s( 28.46%)p 2.51( 71.41%)d 0.00( 0.13%) 0.0001 0.5334 -0.0049 0.0013 0.7379 0.0083 -0.3595 0.0042 0.2003 -0.0142 -0.0250 0.0127 -0.0078 0.0177 -0.0128 ( 50.57%) 0.7111* C 4 s( 28.48%)p 2.51( 71.41%)d 0.00( 0.11%) 0.0003 0.5336 -0.0103 0.0017 -0.7360 -0.0037 0.3712 0.0155 -0.1853 -0.0079 -0.0220 0.0101 -0.0048 0.0166 -0.0139 9. (1.97403) BD ( 1) C 3 - H 8 ( 60.68%) 0.7790* C 3 s( 23.54%)p 3.24( 76.30%)d 0.01( 0.16%) 0.0003 -0.4849 -0.0175 0.0011 0.0948 -0.0080 -0.0403 -0.0156 0.8669 -0.0229 0.0003 -0.0074 0.0028 -0.0025 -0.0387 ( 39.32%) 0.6271* H 8 s(100.00%) -1.0000 -0.0042 10. (1.99428) BD ( 1) C 3 - O 9 ( 31.57%) 0.5619* C 3 s( 19.36%)p 4.15( 80.25%)d 0.02( 0.39%) -0.0001 0.4392 -0.0252 -0.0033 0.0204 0.0005 0.8492 0.0390 0.2815 -0.0141 0.0024 0.0010 0.0330 -0.0487 -0.0220 ( 68.43%) 0.8272* O 9 s( 32.25%)p 2.10( 67.62%)d 0.00( 0.13%) 0.0000 0.5679 0.0040 0.0003 -0.0167 -0.0004 -0.7909 0.0067 -0.2240 -0.0080 -0.0010 0.0006 0.0002 -0.0322 -0.0163 11. (1.99082) BD ( 1) C 4 - H 5 ( 61.50%) 0.7842* C 4 s( 24.25%)p 3.12( 75.63%)d 0.00( 0.12%) 0.0000 0.4924 0.0016 -0.0005 0.6651 0.0035 0.4392 -0.0133 -0.3476 0.0087 0.0235 -0.0185 -0.0125 0.0086 -0.0088 ( 38.50%) 0.6205* H 5 s(100.00%) 1.0000 0.0006 12. (1.99095) BD ( 1) C 4 - H 6 ( 60.31%) 0.7766* C 4 s( 23.25%)p 3.30( 76.62%)d 0.01( 0.13%) 0.0000 0.4822 0.0041 -0.0005 0.1158 0.0185 -0.0291 -0.0088 0.8669 -0.0054 -0.0004 0.0061 -0.0014 -0.0001 0.0351 ( 39.69%) 0.6300* H 6 s(100.00%) 1.0000 0.0013 13. (1.98822) BD ( 1) C 4 - H 7 ( 60.95%) 0.7807* C 4 s( 24.00%)p 3.16( 75.87%)d 0.01( 0.12%) 0.0001 -0.4899 -0.0027 0.0005 -0.0188 -0.0178 0.8165 -0.0007 0.3023 -0.0050 -0.0005 -0.0004 -0.0198 0.0269 0.0112 ( 39.05%) 0.6249* H 7 s(100.00%) -1.0000 -0.0003 14. (1.99115) BD ( 1) O 9 - H 10 ( 73.76%) 0.8588* O 9 s( 20.35%)p 3.91( 79.49%)d 0.01( 0.16%) -0.0001 0.4508 -0.0164 0.0020 0.1243 0.0021 0.0712 0.0267 0.8794 0.0170 -0.0024 0.0092 -0.0159 -0.0003 0.0359 ( 26.24%) 0.5123* H 10 s(100.00%) 1.0000 -0.0045 15. (1.99948) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99931) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99913) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99984) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.98613) LP ( 1) O 9 s( 47.36%)p 1.11( 52.58%)d 0.00( 0.06%) -0.0001 0.6882 0.0049 -0.0012 -0.0457 0.0002 0.6064 -0.0001 -0.3950 0.0031 0.0027 -0.0016 0.0197 0.0136 0.0009 21. (1.97196) LP ( 2) O 9 s( 0.02%)p99.99( 99.89%)d 3.88( 0.09%) 0.0000 0.0153 0.0010 -0.0001 -0.9905 0.0091 -0.0056 0.0000 0.1326 -0.0009 0.0234 -0.0181 -0.0032 -0.0031 0.0045 22. (0.00311) RY*( 1) C 1 s( 3.05%)p30.06( 91.54%)d 1.78( 5.41%) 0.0000 -0.0099 0.1741 0.0057 -0.0131 -0.6679 -0.0132 -0.5442 0.0123 0.4155 -0.1043 0.1083 -0.0226 -0.1646 0.0626 23. (0.00191) RY*( 2) C 1 s( 0.02%)p99.99( 87.90%)d99.99( 12.08%) 0.0000 0.0004 0.0152 0.0017 -0.0010 -0.0351 -0.0128 -0.5393 -0.0174 -0.7658 -0.1004 -0.1727 0.0947 -0.1413 -0.2279 24. (0.00035) RY*( 3) C 1 s( 13.47%)p 6.06( 81.66%)d 0.36( 4.87%) 0.0000 -0.0093 0.3654 -0.0326 0.0308 -0.6333 -0.0080 0.5433 0.0046 -0.3454 0.1597 -0.1104 0.0239 0.0946 -0.0388 25. (0.00017) RY*( 4) C 1 s( 68.00%)p 0.20( 13.66%)d 0.27( 18.34%) 0.0000 0.0059 0.8073 0.1681 -0.0042 0.3113 0.0098 -0.1643 -0.0068 0.1117 -0.0419 0.0066 -0.0055 0.3755 -0.2014 26. (0.00001) RY*( 5) C 1 s( 13.40%)p 0.55( 7.33%)d 5.91( 79.27%) 27. (0.00001) RY*( 6) C 1 s( 0.01%)p99.99( 5.07%)d99.99( 94.92%) 28. (0.00000) RY*( 7) C 1 s( 0.06%)p90.56( 5.63%)d99.99( 94.30%) 29. (0.00000) RY*( 8) C 1 s( 0.40%)p 2.26( 0.89%)d99.99( 98.71%) 30. (0.00000) RY*( 9) C 1 s( 98.22%)p 0.01( 0.79%)d 0.01( 0.99%) 31. (0.00001) RY*(10) C 1 s( 3.37%)p 1.79( 6.01%)d26.91( 90.62%) 32. (0.00348) RY*( 1) C 2 s( 0.13%)p99.99( 92.05%)d59.91( 7.82%) 0.0000 -0.0025 0.0360 -0.0002 0.0005 -0.1896 -0.0169 -0.5803 -0.0299 -0.7393 0.0416 0.0686 -0.0776 0.0921 0.2393 33. (0.00270) RY*( 2) C 2 s( 9.01%)p 9.66( 87.02%)d 0.44( 3.97%) 0.0000 -0.0049 0.2994 0.0207 -0.0011 -0.7938 0.0090 0.4697 -0.0034 -0.1391 0.0787 -0.0747 -0.0476 -0.1384 0.0808 34. (0.00096) RY*( 3) C 2 s( 9.57%)p 6.88( 65.88%)d 2.57( 24.55%) 0.0000 0.0131 0.3087 0.0161 -0.0093 0.5137 0.0116 0.4489 -0.0089 -0.4393 -0.1525 0.2043 -0.0669 -0.3774 0.1833 35. (0.00034) RY*( 4) C 2 s( 79.46%)p 0.12( 9.84%)d 0.13( 10.70%) 0.0000 0.0007 0.8895 0.0583 -0.0029 0.1022 0.0068 -0.2406 -0.0043 0.1733 -0.0083 -0.0494 0.0181 0.2664 -0.1820 36. (0.00018) RY*( 5) C 2 s( 1.51%)p14.18( 21.41%)d51.06( 77.09%) 0.0000 -0.0052 0.0900 -0.0835 0.0130 -0.1380 0.0318 -0.3818 -0.0077 0.2191 -0.4506 -0.1561 0.1493 -0.7178 0.0770 37. (0.00011) RY*( 6) C 2 s( 0.18%)p36.43( 6.61%)d99.99( 93.20%) 0.0000 -0.0039 0.0395 0.0155 0.0106 -0.1197 0.0132 -0.1469 -0.0052 0.1730 0.3468 0.8569 0.0522 -0.2477 -0.1158 38. (0.00008) RY*( 7) C 2 s( 0.31%)p11.04( 3.40%)d99.99( 96.29%) 39. (0.00007) RY*( 8) C 2 s( 7.17%)p 1.71( 12.24%)d11.24( 80.59%) 40. (0.00000) RY*( 9) C 2 s( 92.57%)p 0.01( 1.33%)d 0.07( 6.10%) 41. (0.00000) RY*(10) C 2 s( 0.07%)p10.06( 0.72%)d99.99( 99.21%) 42. (0.00601) RY*( 1) C 3 s( 8.92%)p10.06( 89.69%)d 0.16( 1.39%) 0.0000 0.0211 0.2955 -0.0377 0.0088 0.2959 0.0406 -0.8715 0.0131 0.2190 -0.0073 -0.0175 -0.1108 -0.0208 0.0294 43. (0.00303) RY*( 2) C 3 s( 2.46%)p35.07( 86.22%)d 4.61( 11.32%) 0.0000 -0.0126 0.1491 0.0469 -0.0039 0.7505 -0.0036 0.4010 0.0329 0.3702 -0.1430 -0.0430 0.0490 0.0455 0.2940 44. (0.00235) RY*( 3) C 3 s( 1.93%)p37.04( 71.65%)d13.65( 26.41%) 0.0000 0.0083 0.1385 0.0100 0.0185 -0.4876 0.0184 0.0727 0.0389 0.6865 0.2688 0.1447 -0.1198 0.1877 0.3484 45. (0.00147) RY*( 4) C 3 s( 0.14%)p63.80( 8.85%)d99.99( 91.01%) 0.0000 0.0049 0.0353 -0.0109 -0.0266 -0.2722 0.0097 -0.0503 0.0114 0.1045 -0.9342 -0.0771 0.0604 0.1148 0.1210 46. (0.00083) RY*( 5) C 3 s( 1.05%)p10.08( 10.56%)d84.43( 88.40%) 0.0000 0.0029 0.0863 0.0550 0.0023 -0.0298 -0.0004 -0.1423 0.0132 -0.2903 0.1289 0.0626 0.7320 0.3046 0.4846 47. (0.00058) RY*( 6) C 3 s( 5.51%)p 0.41( 2.27%)d16.73( 92.22%) 0.0000 -0.0026 0.2340 0.0191 0.0000 -0.1158 -0.0528 0.0409 0.0062 0.0690 -0.0432 0.1946 0.2771 -0.8884 0.1285 48. (0.00024) RY*( 7) C 3 s( 80.03%)p 0.11( 9.08%)d 0.14( 10.89%) 0.0000 0.0003 0.8868 0.1174 0.0026 -0.1073 0.0174 0.2073 0.0043 -0.1898 0.0235 -0.1003 -0.0463 0.1687 -0.2602 49. (0.00016) RY*( 8) C 3 s( 0.12%)p14.76( 1.70%)d99.99( 98.18%) 0.0000 -0.0012 0.0285 0.0184 -0.0275 0.1055 0.0063 0.0080 0.0050 -0.0707 -0.1186 0.9575 -0.0623 0.1642 -0.1420 50. (0.00006) RY*( 9) C 3 s( 36.94%)p 0.39( 14.26%)d 1.32( 48.80%) 51. (0.00000) RY*(10) C 3 s( 62.88%)p 0.10( 6.56%)d 0.49( 30.56%) 52. (0.00249) RY*( 1) C 4 s( 2.23%)p40.30( 89.70%)d 3.63( 8.08%) 0.0000 -0.0085 0.1485 0.0116 0.0163 0.5698 0.0126 0.5308 -0.0144 -0.5384 -0.1228 0.1603 -0.0442 -0.1446 0.1310 53. (0.00162) RY*( 2) C 4 s( 0.02%)p99.99( 94.38%)d99.99( 5.60%) 0.0000 0.0010 0.0019 0.0139 0.0089 0.0245 0.0053 0.7018 0.0172 0.6711 -0.0769 -0.1119 0.0590 -0.0588 -0.1750 54. (0.00045) RY*( 3) C 4 s( 50.00%)p 0.85( 42.64%)d 0.15( 7.36%) 0.0000 -0.0084 0.7068 0.0177 -0.0204 0.4966 0.0052 -0.3139 -0.0022 0.2842 0.0464 -0.0831 0.0347 0.2206 -0.1212 55. (0.00019) RY*( 4) C 4 s( 22.63%)p 2.03( 45.92%)d 1.39( 31.45%) 0.0000 0.0109 0.4661 0.0946 0.0170 -0.5484 -0.0252 0.3067 0.0038 -0.2519 -0.0466 0.1218 -0.1042 0.5307 -0.0705 56. (0.00009) RY*( 5) C 4 s( 10.77%)p 0.98( 10.53%)d 7.30( 78.70%) 57. (0.00000) RY*( 6) C 4 s( 3.37%)p 1.01( 3.39%)d27.64( 93.23%) 58. (0.00001) RY*( 7) C 4 s( 3.27%)p 2.02( 6.58%)d27.61( 90.15%) 59. (0.00000) RY*( 8) C 4 s( 0.96%)p 0.76( 0.73%)d99.99( 98.31%) 60. (0.00000) RY*( 9) C 4 s( 97.51%)p 0.01( 0.99%)d 0.02( 1.49%) 61. (0.00001) RY*(10) C 4 s( 9.26%)p 0.60( 5.59%)d 9.19( 85.15%) 62. (0.00096) RY*( 1) H 5 s(100.00%) -0.0006 1.0000 63. (0.00113) RY*( 1) H 6 s(100.00%) -0.0013 1.0000 64. (0.00068) RY*( 1) H 7 s(100.00%) -0.0003 1.0000 65. (0.00179) RY*( 1) H 8 s(100.00%) -0.0042 1.0000 66. (0.00222) RY*( 1) O 9 s( 0.28%)p99.99( 96.99%)d 9.81( 2.73%) 0.0000 -0.0009 0.0527 0.0023 0.0051 0.9807 0.0007 0.0326 -0.0009 -0.0837 -0.1640 -0.0033 0.0200 0.0017 -0.0054 67. (0.00144) RY*( 2) O 9 s( 9.63%)p 8.34( 80.31%)d 1.04( 10.06%) 0.0000 0.0062 0.3103 -0.0022 0.0014 0.0636 -0.0012 -0.4416 0.0089 0.7771 -0.0157 -0.0487 -0.1672 -0.0376 -0.2619 68. (0.00073) RY*( 3) O 9 s( 63.47%)p 0.53( 33.75%)d 0.04( 2.77%) 0.0000 -0.0088 0.7909 0.0958 0.0009 -0.0599 0.0087 0.5778 0.0041 -0.0013 0.0186 0.0102 0.0416 -0.1462 -0.0649 69. (0.00003) RY*( 4) O 9 s( 12.57%)p 5.47( 68.72%)d 1.49( 18.71%) 70. (0.00000) RY*( 5) O 9 s( 99.73%)p 0.00( 0.17%)d 0.00( 0.10%) 71. (0.00000) RY*( 6) O 9 s( 0.02%)p99.99( 2.89%)d99.99( 97.09%) 72. (0.00000) RY*( 7) O 9 s( 0.03%)p 9.22( 0.29%)d99.99( 99.68%) 73. (0.00000) RY*( 8) O 9 s( 0.01%)p99.99( 3.54%)d99.99( 96.45%) 74. (0.00001) RY*( 9) O 9 s( 8.85%)p 0.95( 8.40%)d 9.35( 82.75%) 75. (0.00000) RY*(10) O 9 s( 5.41%)p 1.00( 5.39%)d16.50( 89.21%) 76. (0.00154) RY*( 1) H 10 s(100.00%) 0.0045 1.0000 77. (0.00168) RY*( 1) H 11 s(100.00%) -0.0027 1.0000 78. (0.00119) RY*( 1) H 12 s(100.00%) -0.0015 1.0000 79. (0.00089) RY*( 1) H 13 s(100.00%) -0.0009 1.0000 80. (0.00065) RY*( 1) H 14 s(100.00%) -0.0002 1.0000 81. (0.00117) RY*( 1) H 15 s(100.00%) -0.0014 1.0000 82. (0.00577) BD*( 1) C 1 - C 2 ( 50.82%) 0.7129* C 1 s( 28.01%)p 2.57( 71.88%)d 0.00( 0.11%) 0.0002 0.5291 -0.0124 0.0014 0.7370 0.0042 -0.3638 -0.0145 0.2073 0.0108 -0.0211 0.0119 -0.0057 0.0162 -0.0133 ( 49.18%) -0.7013* C 2 s( 27.61%)p 2.62( 72.29%)d 0.00( 0.10%) 0.0001 0.5252 -0.0146 0.0007 -0.7418 -0.0149 0.3598 -0.0075 -0.2069 0.0052 -0.0210 0.0125 -0.0061 0.0152 -0.0131 83. (0.00626) BD*( 1) C 1 - H 13 ( 39.34%) 0.6272* C 1 s( 23.65%)p 3.22( 76.23%)d 0.01( 0.13%) 0.0000 0.4862 0.0045 -0.0004 -0.1202 -0.0168 -0.0302 0.0064 -0.8640 0.0052 0.0004 0.0072 0.0028 0.0004 0.0346 ( 60.66%) -0.7789* H 13 s(100.00%) 1.0000 0.0009 84. (0.00376) BD*( 1) C 1 - H 14 ( 39.22%) 0.6263* C 1 s( 24.10%)p 3.14( 75.78%)d 0.01( 0.12%) 0.0000 0.4909 0.0016 -0.0006 -0.6633 -0.0041 -0.4137 0.0127 0.3827 -0.0090 0.0225 -0.0204 -0.0132 0.0100 -0.0072 ( 60.78%) -0.7796* H 14 s(100.00%) 1.0000 0.0002 85. (0.00668) BD*( 1) C 1 - H 15 ( 38.50%) 0.6205* C 1 s( 24.24%)p 3.12( 75.64%)d 0.01( 0.12%) 0.0000 -0.4923 -0.0044 0.0003 0.0117 0.0149 -0.8329 0.0020 -0.2494 0.0061 -0.0003 0.0000 -0.0170 0.0277 0.0129 ( 61.50%) -0.7842* H 15 s(100.00%) -1.0000 -0.0014 86. (0.02572) BD*( 1) C 2 - C 3 ( 49.25%) 0.7018* C 2 s( 27.31%)p 2.66( 72.57%)d 0.00( 0.11%) -0.0002 -0.5226 0.0073 -0.0012 -0.6637 -0.0045 -0.4089 -0.0051 0.3436 0.0029 -0.0221 0.0180 0.0108 -0.0114 0.0085 ( 50.75%) -0.7124* C 3 s( 28.67%)p 2.48( 71.20%)d 0.00( 0.13%) -0.0002 -0.5355 0.0002 -0.0016 0.6665 0.0000 0.3772 0.0061 -0.3542 0.0052 -0.0234 0.0192 0.0132 -0.0122 0.0066 87. (0.01364) BD*( 1) C 2 - H 11 ( 39.65%) 0.6297* C 2 s( 22.19%)p 3.50( 77.68%)d 0.01( 0.13%) 0.0001 -0.4709 -0.0100 0.0008 -0.0865 0.0089 0.0040 0.0171 -0.8768 0.0084 -0.0004 -0.0082 -0.0007 -0.0002 -0.0358 ( 60.35%) -0.7769* H 11 s(100.00%) -1.0000 -0.0027 88. (0.01083) BD*( 1) C 2 - H 12 ( 39.01%) 0.6246* C 2 s( 22.91%)p 3.36( 76.95%)d 0.01( 0.13%) -0.0001 0.4786 0.0088 -0.0009 0.0050 -0.0061 -0.8374 0.0041 -0.2607 0.0170 -0.0017 -0.0010 0.0184 -0.0285 -0.0128 ( 60.99%) -0.7810* H 12 s(100.00%) 1.0000 0.0015 89. (0.01753) BD*( 1) C 3 - C 4 ( 50.57%) 0.7111* C 3 s( 28.46%)p 2.51( 71.41%)d 0.00( 0.13%) 0.0001 0.5334 -0.0049 0.0013 0.7379 0.0083 -0.3595 0.0042 0.2003 -0.0142 -0.0250 0.0127 -0.0078 0.0177 -0.0128 ( 49.43%) -0.7031* C 4 s( 28.48%)p 2.51( 71.41%)d 0.00( 0.11%) 0.0003 0.5336 -0.0103 0.0017 -0.7360 -0.0037 0.3712 0.0155 -0.1853 -0.0079 -0.0220 0.0101 -0.0048 0.0166 -0.0139 90. (0.02144) BD*( 1) C 3 - H 8 ( 39.32%) 0.6271* C 3 s( 23.54%)p 3.24( 76.30%)d 0.01( 0.16%) -0.0003 0.4849 0.0175 -0.0011 -0.0948 0.0080 0.0403 0.0156 -0.8669 0.0229 -0.0003 0.0074 -0.0028 0.0025 0.0387 ( 60.68%) -0.7790* H 8 s(100.00%) 1.0000 0.0042 91. (0.02292) BD*( 1) C 3 - O 9 ( 68.43%) 0.8272* C 3 s( 19.36%)p 4.15( 80.25%)d 0.02( 0.39%) -0.0001 0.4392 -0.0252 -0.0033 0.0204 0.0005 0.8492 0.0390 0.2815 -0.0141 0.0024 0.0010 0.0330 -0.0487 -0.0220 ( 31.57%) -0.5619* O 9 s( 32.25%)p 2.10( 67.62%)d 0.00( 0.13%) 0.0000 0.5679 0.0040 0.0003 -0.0167 -0.0004 -0.7909 0.0067 -0.2240 -0.0080 -0.0010 0.0006 0.0002 -0.0322 -0.0163 92. (0.00428) BD*( 1) C 4 - H 5 ( 38.50%) 0.6205* C 4 s( 24.25%)p 3.12( 75.63%)d 0.00( 0.12%) 0.0000 -0.4924 -0.0016 0.0005 -0.6651 -0.0035 -0.4392 0.0133 0.3476 -0.0087 -0.0235 0.0185 0.0125 -0.0086 0.0088 ( 61.50%) -0.7842* H 5 s(100.00%) -1.0000 -0.0006 93. (0.00729) BD*( 1) C 4 - H 6 ( 39.69%) 0.6300* C 4 s( 23.25%)p 3.30( 76.62%)d 0.01( 0.13%) 0.0000 -0.4822 -0.0041 0.0005 -0.1158 -0.0185 0.0291 0.0088 -0.8669 0.0054 0.0004 -0.0061 0.0014 0.0001 -0.0351 ( 60.31%) -0.7766* H 6 s(100.00%) -1.0000 -0.0013 94. (0.00507) BD*( 1) C 4 - H 7 ( 39.05%) 0.6249* C 4 s( 24.00%)p 3.16( 75.87%)d 0.01( 0.12%) -0.0001 0.4899 0.0027 -0.0005 0.0188 0.0178 -0.8165 0.0007 -0.3023 0.0050 0.0005 0.0004 0.0198 -0.0269 -0.0112 ( 60.95%) -0.7807* H 7 s(100.00%) 1.0000 0.0003 95. (0.00775) BD*( 1) O 9 - H 10 ( 26.24%) 0.5123* O 9 s( 20.35%)p 3.91( 79.49%)d 0.01( 0.16%) 0.0001 -0.4508 0.0164 -0.0020 -0.1243 -0.0021 -0.0712 -0.0267 -0.8794 -0.0170 0.0024 -0.0092 0.0159 0.0003 -0.0359 ( 73.76%) -0.8588* H 10 s(100.00%) -1.0000 0.0045 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 75.9 334.1 75.3 333.0 1.2 103.6 155.0 1.1 4. BD ( 1) C 1 - H 15 73.6 90.7 73.7 91.8 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 113.5 31.0 -- -- -- 65.6 209.9 1.4 6. BD ( 1) C 2 - H 11 6.5 355.3 5.3 344.8 1.6 -- -- -- 7. BD ( 1) C 2 - H 12 107.0 270.9 106.3 269.9 1.2 -- -- -- 8. BD ( 1) C 3 - C 4 77.4 332.8 77.3 334.5 1.7 -- -- -- 9. BD ( 1) C 3 - H 8 173.2 161.8 173.0 147.2 1.7 -- -- -- 11. BD ( 1) C 4 - H 5 113.6 33.9 113.1 32.5 1.4 -- -- -- 12. BD ( 1) C 4 - H 6 7.7 345.1 9.2 344.2 1.5 -- -- -- 13. BD ( 1) C 4 - H 7 110.2 271.4 110.0 272.6 1.1 -- -- -- 14. BD ( 1) O 9 - H 10 8.2 4.1 10.1 37.8 5.6 -- -- -- 20. LP ( 1) O 9 -- -- 122.8 94.3 -- -- -- -- 21. LP ( 2) O 9 -- -- 82.4 180.3 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 1.70 1.81 0.050 1. BD ( 1) C 1 - C 2 / 84. BD*( 1) C 1 - H 14 0.53 1.51 0.025 1. BD ( 1) C 1 - C 2 / 85. BD*( 1) C 1 - H 15 0.54 1.52 0.026 1. BD ( 1) C 1 - C 2 / 86. BD*( 1) C 2 - C 3 0.94 1.44 0.033 1. BD ( 1) C 1 - C 2 / 87. BD*( 1) C 2 - H 11 0.60 1.48 0.027 1. BD ( 1) C 1 - C 2 / 88. BD*( 1) C 2 - H 12 0.65 1.50 0.028 1. BD ( 1) C 1 - C 2 / 89. BD*( 1) C 3 - C 4 2.59 1.44 0.055 2. BD ( 1) C 1 - H 13 / 32. RY*( 1) C 2 0.80 1.89 0.035 2. BD ( 1) C 1 - H 13 / 87. BD*( 1) C 2 - H 11 3.87 1.36 0.065 3. BD ( 1) C 1 - H 14 / 34. RY*( 3) C 2 0.78 1.96 0.035 3. BD ( 1) C 1 - H 14 / 86. BD*( 1) C 2 - C 3 3.99 1.32 0.065 4. BD ( 1) C 1 - H 15 / 32. RY*( 1) C 2 1.01 1.89 0.039 4. BD ( 1) C 1 - H 15 / 88. BD*( 1) C 2 - H 12 3.82 1.37 0.065 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 1.73 1.88 0.051 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 1.66 1.89 0.050 5. BD ( 1) C 2 - C 3 / 66. RY*( 1) O 9 0.97 2.14 0.041 5. BD ( 1) C 2 - C 3 / 82. BD*( 1) C 1 - C 2 0.87 1.46 0.032 5. BD ( 1) C 2 - C 3 / 84. BD*( 1) C 1 - H 14 1.83 1.53 0.047 5. BD ( 1) C 2 - C 3 / 87. BD*( 1) C 2 - H 11 0.52 1.50 0.025 5. BD ( 1) C 2 - C 3 / 88. BD*( 1) C 2 - H 12 0.56 1.51 0.026 5. BD ( 1) C 2 - C 3 / 89. BD*( 1) C 3 - C 4 0.58 1.46 0.026 5. BD ( 1) C 2 - C 3 / 90. BD*( 1) C 3 - H 8 0.63 1.54 0.028 5. BD ( 1) C 2 - C 3 / 92. BD*( 1) C 4 - H 5 1.94 1.52 0.049 6. BD ( 1) C 2 - H 11 / 23. RY*( 2) C 1 1.02 1.74 0.038 6. BD ( 1) C 2 - H 11 / 43. RY*( 2) C 3 1.22 1.87 0.043 6. BD ( 1) C 2 - H 11 / 83. BD*( 1) C 1 - H 13 3.60 1.38 0.063 6. BD ( 1) C 2 - H 11 / 90. BD*( 1) C 3 - H 8 3.84 1.40 0.065 6. BD ( 1) C 2 - H 11 / 91. BD*( 1) C 3 - O 9 0.58 1.22 0.024 7. BD ( 1) C 2 - H 12 / 23. RY*( 2) C 1 0.95 1.74 0.036 7. BD ( 1) C 2 - H 12 / 44. RY*( 3) C 3 0.72 2.11 0.035 7. BD ( 1) C 2 - H 12 / 85. BD*( 1) C 1 - H 15 3.50 1.40 0.063 7. BD ( 1) C 2 - H 12 / 91. BD*( 1) C 3 - O 9 6.04 1.23 0.077 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.67 1.88 0.050 8. BD ( 1) C 3 - C 4 / 66. RY*( 1) O 9 0.85 2.14 0.038 8. BD ( 1) C 3 - C 4 / 82. BD*( 1) C 1 - C 2 2.66 1.47 0.056 8. BD ( 1) C 3 - C 4 / 86. BD*( 1) C 2 - C 3 0.73 1.46 0.029 8. BD ( 1) C 3 - C 4 / 90. BD*( 1) C 3 - H 8 0.68 1.54 0.029 8. BD ( 1) C 3 - C 4 / 92. BD*( 1) C 4 - H 5 0.63 1.53 0.028 8. BD ( 1) C 3 - C 4 / 94. BD*( 1) C 4 - H 7 0.58 1.52 0.026 9. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 1.05 1.89 0.040 9. BD ( 1) C 3 - H 8 / 53. RY*( 2) C 4 0.93 1.66 0.035 9. BD ( 1) C 3 - H 8 / 67. RY*( 2) O 9 1.41 2.19 0.050 9. BD ( 1) C 3 - H 8 / 87. BD*( 1) C 2 - H 11 3.94 1.37 0.066 9. BD ( 1) C 3 - H 8 / 93. BD*( 1) C 4 - H 6 3.92 1.36 0.065 9. BD ( 1) C 3 - H 8 / 95. BD*( 1) O 9 - H 10 3.87 1.38 0.066 10. BD ( 1) C 3 - O 9 / 88. BD*( 1) C 2 - H 12 1.56 1.76 0.047 10. BD ( 1) C 3 - O 9 / 94. BD*( 1) C 4 - H 7 1.58 1.75 0.047 11. BD ( 1) C 4 - H 5 / 42. RY*( 1) C 3 0.53 1.70 0.027 11. BD ( 1) C 4 - H 5 / 86. BD*( 1) C 2 - C 3 3.98 1.33 0.065 11. BD ( 1) C 4 - H 5 / 91. BD*( 1) C 3 - O 9 0.70 1.23 0.026 12. BD ( 1) C 4 - H 6 / 44. RY*( 3) C 3 0.96 2.12 0.040 12. BD ( 1) C 4 - H 6 / 90. BD*( 1) C 3 - H 8 3.62 1.41 0.064 13. BD ( 1) C 4 - H 7 / 43. RY*( 2) C 3 0.89 1.88 0.037 13. BD ( 1) C 4 - H 7 / 91. BD*( 1) C 3 - O 9 5.71 1.24 0.075 14. BD ( 1) O 9 - H 10 / 42. RY*( 1) C 3 2.66 1.94 0.064 14. BD ( 1) O 9 - H 10 / 46. RY*( 5) C 3 0.75 3.07 0.043 14. BD ( 1) O 9 - H 10 / 90. BD*( 1) C 3 - H 8 3.48 1.64 0.068 15. CR ( 1) C 1 / 33. RY*( 2) C 2 0.80 12.14 0.088 16. CR ( 1) C 2 / 24. RY*( 3) C 1 1.33 12.02 0.113 16. CR ( 1) C 2 / 43. RY*( 2) C 3 0.96 12.28 0.097 16. CR ( 1) C 2 / 44. RY*( 3) C 3 0.62 12.52 0.079 17. CR ( 1) C 3 / 54. RY*( 3) C 4 0.95 12.39 0.097 17. CR ( 1) C 3 / 91. BD*( 1) C 3 - O 9 1.45 11.71 0.117 18. CR ( 1) C 4 / 42. RY*( 1) C 3 0.60 12.10 0.076 19. CR ( 1) O 9 / 42. RY*( 1) C 3 2.06 21.38 0.187 20. LP ( 1) O 9 / 42. RY*( 1) C 3 3.54 1.86 0.073 20. LP ( 1) O 9 / 43. RY*( 2) C 3 0.53 2.03 0.029 20. LP ( 1) O 9 / 86. BD*( 1) C 2 - C 3 1.74 1.48 0.045 20. LP ( 1) O 9 / 89. BD*( 1) C 3 - C 4 1.66 1.49 0.044 20. LP ( 1) O 9 / 90. BD*( 1) C 3 - H 8 1.89 1.56 0.049 21. LP ( 2) O 9 / 45. RY*( 4) C 3 1.50 2.84 0.059 21. LP ( 2) O 9 / 86. BD*( 1) C 2 - C 3 7.12 1.13 0.080 21. LP ( 2) O 9 / 88. BD*( 1) C 2 - H 12 0.88 1.19 0.029 21. LP ( 2) O 9 / 89. BD*( 1) C 3 - C 4 6.74 1.13 0.078 21. LP ( 2) O 9 / 94. BD*( 1) C 4 - H 7 1.00 1.19 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H10O) 1. BD ( 1) C 1 - C 2 1.99141 -0.78594 89(v),42(v),86(g),88(g) 87(g),85(g),84(g) 2. BD ( 1) C 1 - H 13 1.99152 -0.66092 87(v),32(v) 3. BD ( 1) C 1 - H 14 1.99147 -0.66303 86(v),34(v) 4. BD ( 1) C 1 - H 15 1.99143 -0.66022 88(v),32(v) 5. BD ( 1) C 2 - C 3 1.98632 -0.79989 92(v),84(v),22(v),52(v) 66(v),82(g),90(g),89(g) 88(g),87(g) 6. BD ( 1) C 2 - H 11 1.98293 -0.66062 90(v),83(v),43(v),23(v) 91(v) 7. BD ( 1) C 2 - H 12 1.98125 -0.66234 91(v),85(v),23(v),44(v) 8. BD ( 1) C 3 - C 4 1.99082 -0.80636 82(v),33(v),66(v),86(g) 90(g),92(g),94(g) 9. BD ( 1) C 3 - H 8 1.97403 -0.66703 87(v),93(v),95(v),67(v) 32(v),53(v) 10. BD ( 1) C 3 - O 9 1.99428 -1.04345 94(v),88(v) 11. BD ( 1) C 4 - H 5 1.99082 -0.67075 86(v),91(v),42(v) 12. BD ( 1) C 4 - H 6 1.99095 -0.67336 90(v),44(v) 13. BD ( 1) C 4 - H 7 1.98822 -0.67476 91(v),43(v) 14. BD ( 1) O 9 - H 10 1.99115 -0.90708 90(v),42(v),46(v) 15. CR ( 1) C 1 1.99948 -11.06996 33(v) 16. CR ( 1) C 2 1.99931 -11.07432 24(v),43(v),44(v) 17. CR ( 1) C 3 1.99913 -11.14188 91(g),54(v) 18. CR ( 1) C 4 1.99942 -11.07575 42(v) 19. CR ( 1) O 9 1.99984 -20.35379 42(v) 20. LP ( 1) O 9 1.98613 -0.82785 42(v),90(v),86(v),89(v) 43(v) 21. LP ( 2) O 9 1.97196 -0.47610 86(v),89(v),45(v),94(r) 88(r) 22. RY*( 1) C 1 0.00311 1.08156 23. RY*( 2) C 1 0.00191 1.08049 24. RY*( 3) C 1 0.00035 0.94191 25. RY*( 4) C 1 0.00017 1.70912 26. RY*( 5) C 1 0.00001 2.21116 27. RY*( 6) C 1 0.00001 2.32378 28. RY*( 7) C 1 0.00000 2.21670 29. RY*( 8) C 1 0.00000 2.17307 30. RY*( 9) C 1 0.00000 4.54727 31. RY*( 10) C 1 0.00001 2.33428 32. RY*( 1) C 2 0.00348 1.22652 33. RY*( 2) C 2 0.00270 1.06991 34. RY*( 3) C 2 0.00096 1.29650 35. RY*( 4) C 2 0.00034 1.65400 36. RY*( 5) C 2 0.00018 2.09414 37. RY*( 6) C 2 0.00011 2.12777 38. RY*( 7) C 2 0.00008 2.52403 39. RY*( 8) C 2 0.00007 2.40247 40. RY*( 9) C 2 0.00000 4.52130 41. RY*( 10) C 2 0.00000 2.25658 42. RY*( 1) C 3 0.00601 1.02834 43. RY*( 2) C 3 0.00303 1.20696 44. RY*( 3) C 3 0.00235 1.44467 45. RY*( 4) C 3 0.00147 2.36591 46. RY*( 5) C 3 0.00083 2.16275 47. RY*( 6) C 3 0.00058 2.50877 48. RY*( 7) C 3 0.00024 1.73590 49. RY*( 8) C 3 0.00016 2.35626 50. RY*( 9) C 3 0.00006 2.97038 51. RY*( 10) C 3 0.00000 3.76481 52. RY*( 1) C 4 0.00249 1.09270 53. RY*( 2) C 4 0.00162 0.98864 54. RY*( 3) C 4 0.00045 1.25164 55. RY*( 4) C 4 0.00019 1.48965 56. RY*( 5) C 4 0.00009 2.24868 57. RY*( 6) C 4 0.00000 2.36032 58. RY*( 7) C 4 0.00001 2.19403 59. RY*( 8) C 4 0.00000 2.18495 60. RY*( 9) C 4 0.00000 4.52716 61. RY*( 10) C 4 0.00001 2.23805 62. RY*( 1) H 5 0.00096 0.82225 63. RY*( 1) H 6 0.00113 0.84114 64. RY*( 1) H 7 0.00068 0.82964 65. RY*( 1) H 8 0.00179 0.80357 66. RY*( 1) O 9 0.00222 1.33789 67. RY*( 2) O 9 0.00144 1.52188 68. RY*( 3) O 9 0.00073 1.82147 69. RY*( 4) O 9 0.00003 1.61489 70. RY*( 5) O 9 0.00000 4.10181 71. RY*( 6) O 9 0.00000 2.33240 72. RY*( 7) O 9 0.00000 2.15203 73. RY*( 8) O 9 0.00000 2.37998 74. RY*( 9) O 9 0.00001 2.33554 75. RY*( 10) O 9 0.00000 2.62897 76. RY*( 1) H 10 0.00154 0.81379 77. RY*( 1) H 11 0.00168 0.84567 78. RY*( 1) H 12 0.00119 0.83518 79. RY*( 1) H 13 0.00089 0.84225 80. RY*( 1) H 14 0.00065 0.82482 81. RY*( 1) H 15 0.00117 0.85097 82. BD*( 1) C 1 - C 2 0.00577 0.66298 83. BD*( 1) C 1 - H 13 0.00626 0.71777 84. BD*( 1) C 1 - H 14 0.00376 0.72578 85. BD*( 1) C 1 - H 15 0.00668 0.73472 86. BD*( 1) C 2 - C 3 0.02572 0.65430 87. BD*( 1) C 2 - H 11 0.01364 0.69805 88. BD*( 1) C 2 - H 12 0.01083 0.71357 89. BD*( 1) C 3 - C 4 0.01753 0.65808 90. BD*( 1) C 3 - H 8 0.02144 0.73548 91. BD*( 1) C 3 - O 9 0.02292 0.56360 92. BD*( 1) C 4 - H 5 0.00428 0.72410 93. BD*( 1) C 4 - H 6 0.00729 0.69493 94. BD*( 1) C 4 - H 7 0.00507 0.71009 95. BD*( 1) O 9 - H 10 0.00775 0.71732 ------------------------------- Total Lewis 41.79186 ( 99.5044%) Valence non-Lewis 0.15893 ( 0.3784%) Rydberg non-Lewis 0.04921 ( 0.1172%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-5\SP\RMP2-FC\6-31G(d)\C4H10O1\ZDANOVSKAIA\07-Apr-20 19\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \S-2-butanol (C4H10O)\\0,1\C\C,1,1.524853055\C,2,1.525934223,1,112.846 9753\C,3,1.522090137,2,112.5941235,1,-177.9368569,0\H,4,1.092569469,3, 110.1355193,2,-178.9326278,0\H,4,1.096414905,3,110.1982962,2,-59.39334 413,0\H,4,1.094248053,3,111.2921703,2,60.24826387,0\H,3,1.096243102,2, 108.9139201,1,-56.43830599,0\O,3,1.434951548,2,111.1004879,1,57.293963 39,0\H,9,0.974194261,3,106.4828256,2,64.86208525,0\H,2,1.099723041,1,1 10.0993827,3,120.9695578,0\H,2,1.097223553,1,110.3299137,3,-122.035058 4,0\H,1,1.094376094,2,110.6266506,3,62.03389744,0\H,1,1.093674465,2,11 1.2605455,3,-177.984692,0\H,1,1.091466789,2,110.3927359,3,-57.22766647 ,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-232.1479453\MP2=-232.855634 6\RMSD=3.198e-09\PG=C01 [X(C4H10O1)]\\@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 7 13:10:32 2019.