Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513669/Gau-26879.inp" -scrdir="/scratch/webmo-13362/513669/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26880. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------- C5H10O pentanal --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0.36857 -1.48705 0. C -0.85883 -2.40647 0. C -0.49577 -3.89195 0. C -1.68429 -4.82585 0. H -1.42534 -5.91009 0. O -2.84314 -4.47238 0. H 0.12523 -4.15499 0.87194 H 0.12523 -4.15499 -0.87194 H -1.48617 -2.19198 0.87453 H -1.48617 -2.19198 -0.87453 H 0.99184 -1.70957 -0.8781 H 0.99184 -1.70957 0.8781 H 0.89434 0.63328 0. H -0.59384 0.26039 -0.88455 H -0.59384 0.26039 0.88455 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 0.368573 -1.487051 0.000000 3 6 0 -0.858831 -2.406470 0.000000 4 6 0 -0.495765 -3.891945 0.000000 5 6 0 -1.684291 -4.825854 0.000000 6 1 0 -1.425339 -5.910093 0.000000 7 8 0 -2.843139 -4.472377 0.000000 8 1 0 0.125225 -4.154986 0.871941 9 1 0 0.125225 -4.154986 -0.871941 10 1 0 -1.486170 -2.191982 0.874527 11 1 0 -1.486170 -2.191982 -0.874527 12 1 0 0.991835 -1.709567 -0.878096 13 1 0 0.991835 -1.709567 0.878096 14 1 0 0.894344 0.633277 0.000000 15 1 0 -0.593838 0.260393 -0.884545 16 1 0 -0.593838 0.260393 0.884545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532047 0.000000 3 C 2.555130 1.533575 0.000000 4 C 3.923394 2.555503 1.529200 0.000000 5 C 5.111331 3.919420 2.556326 1.511549 0.000000 6 H 6.079539 4.772989 3.549127 2.221943 1.114733 7 O 5.299584 4.384891 2.864516 2.418071 1.211559 8 H 4.247337 2.817335 2.187683 1.102316 2.117709 9 H 4.247337 2.817335 2.187683 1.102316 2.117709 10 H 2.788957 2.168363 1.097432 2.153038 2.782325 11 H 2.788957 2.168363 1.097432 2.153038 2.782325 12 H 2.162732 1.099555 2.163722 2.783304 4.200470 13 H 2.162732 1.099555 2.163722 2.783304 4.200470 14 H 1.095852 2.184543 3.509086 4.733924 6.037505 15 H 1.096753 2.182250 2.822198 4.246640 5.276497 16 H 1.096753 2.182250 2.822198 4.246640 5.276497 6 7 8 9 10 6 H 0.000000 7 O 2.019204 0.000000 8 H 2.498986 3.110017 0.000000 9 H 2.498986 3.110017 1.743882 0.000000 10 H 3.820059 2.793987 2.539682 3.082228 0.000000 11 H 3.820059 2.793987 3.082228 2.539682 1.749054 12 H 4.925262 4.807411 3.129491 2.594441 3.073259 13 H 4.925262 4.807411 2.594441 3.129491 2.524529 14 H 6.942379 6.327439 4.927402 4.927402 3.796542 15 H 6.288777 5.314216 4.806024 4.473565 3.147179 16 H 6.288777 5.314216 4.473565 4.806024 2.609693 11 12 13 14 15 11 H 0.000000 12 H 2.524529 0.000000 13 H 3.073259 1.756192 0.000000 14 H 3.796542 2.503892 2.503892 0.000000 15 H 2.609693 2.528862 3.082532 1.770917 0.000000 16 H 3.147179 3.082532 2.528862 1.770917 1.769090 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858831 2.756584 0.000000 2 6 0 1.227404 1.269533 0.000000 3 6 0 0.000000 0.350114 0.000000 4 6 0 0.363066 -1.135361 0.000000 5 6 0 -0.825460 -2.069270 0.000000 6 1 0 -0.566508 -3.153509 0.000000 7 8 0 -1.984308 -1.715793 0.000000 8 1 0 0.984056 -1.398402 0.871941 9 1 0 0.984056 -1.398402 -0.871941 10 1 0 -0.627339 0.564602 0.874527 11 1 0 -0.627339 0.564602 -0.874527 12 1 0 1.850666 1.047017 -0.878096 13 1 0 1.850666 1.047017 0.878096 14 1 0 1.753175 3.389861 0.000000 15 1 0 0.264993 3.016977 -0.884545 16 1 0 0.264993 3.016977 0.884545 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3257147 1.4518823 1.3139746 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 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 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.5484671660D+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 **** 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 **** 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 **** 16 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 32 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 230.1636751378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 1.78D+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= 110 RedAO= T EigKep= 3.08D-03 NBF= 78 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 78 32 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (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') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=29874755. 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) = -271.772732474 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0097 ********************************************************************** 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') (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') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14907 -10.27708 -10.19911 -10.18510 -10.18437 Alpha occ. eigenvalues -- -10.17520 -1.04441 -0.80485 -0.74783 -0.66467 Alpha occ. eigenvalues -- -0.59138 -0.55632 -0.48058 -0.47654 -0.43659 Alpha occ. eigenvalues -- -0.43413 -0.42004 -0.38028 -0.37775 -0.35126 Alpha occ. eigenvalues -- -0.34085 -0.33502 -0.32883 -0.25202 Alpha virt. eigenvalues -- -0.01848 0.08705 0.10928 0.12445 0.13084 Alpha virt. eigenvalues -- 0.14802 0.16969 0.17219 0.18010 0.19078 Alpha virt. eigenvalues -- 0.20017 0.21871 0.22642 0.25288 0.30942 Alpha virt. eigenvalues -- 0.32254 0.50729 0.51558 0.53178 0.54175 Alpha virt. eigenvalues -- 0.54707 0.58192 0.61421 0.64678 0.67890 Alpha virt. eigenvalues -- 0.68973 0.70445 0.71354 0.76572 0.80665 Alpha virt. eigenvalues -- 0.81613 0.84693 0.84973 0.88418 0.88507 Alpha virt. eigenvalues -- 0.89905 0.91014 0.92541 0.94591 0.95424 Alpha virt. eigenvalues -- 0.97805 0.98370 1.03529 1.06976 1.07624 Alpha virt. eigenvalues -- 1.11757 1.36780 1.37192 1.43870 1.48657 Alpha virt. eigenvalues -- 1.52700 1.53688 1.63438 1.69110 1.71598 Alpha virt. eigenvalues -- 1.78542 1.82695 1.83335 1.89729 1.92043 Alpha virt. eigenvalues -- 1.92576 1.96142 1.99830 2.01450 2.07647 Alpha virt. eigenvalues -- 2.13268 2.17541 2.25103 2.27626 2.30602 Alpha virt. eigenvalues -- 2.38626 2.40171 2.42045 2.49812 2.57716 Alpha virt. eigenvalues -- 2.59311 2.67374 2.78437 2.89042 2.96668 Alpha virt. eigenvalues -- 3.84941 4.08180 4.17253 4.29033 4.39802 Alpha virt. eigenvalues -- 4.54422 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14907 -10.27708 -10.19911 -10.18510 -10.18437 1 1 C 1S 0.00001 -0.00002 -0.00009 0.01038 -0.00197 2 2S 0.00004 -0.00006 -0.00018 0.00023 -0.00018 3 2PX -0.00001 0.00001 0.00004 -0.00006 0.00006 4 2PY -0.00001 0.00001 0.00002 0.00008 0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00020 0.00038 0.00100 0.00473 -0.00057 7 3PX 0.00005 -0.00002 -0.00032 0.00046 -0.00026 8 3PY 0.00012 -0.00020 -0.00059 -0.00213 0.00041 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 -0.00002 -0.00008 -0.00026 0.00005 11 4YY -0.00000 0.00000 0.00001 -0.00049 0.00001 12 4ZZ 0.00001 -0.00002 -0.00004 -0.00019 -0.00006 13 4XY 0.00000 -0.00000 0.00001 0.00012 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00003 -0.00008 0.98233 -0.14525 17 2S 0.00002 -0.00009 -0.00002 0.04955 -0.00767 18 2PX 0.00000 -0.00002 -0.00000 0.00001 0.00012 19 2PY -0.00002 0.00004 0.00011 0.00002 -0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00005 0.00046 -0.00069 -0.01932 0.00818 22 3PX 0.00003 -0.00004 0.00057 0.00102 -0.00218 23 3PY 0.00015 -0.00050 -0.00029 -0.00028 -0.00147 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00001 -0.00002 -0.00002 -0.00889 0.00096 26 4YY 0.00002 -0.00003 -0.00004 -0.00891 0.00110 27 4ZZ 0.00002 -0.00003 -0.00004 -0.00871 0.00117 28 4XY -0.00001 0.00002 -0.00002 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0.00165 0.00018 97 10 H 1S -0.00000 -0.00000 -0.00002 0.00001 -0.00009 98 2S 0.00027 0.00011 0.00054 0.00023 0.00169 99 11 H 1S -0.00000 -0.00000 -0.00002 0.00001 -0.00009 100 2S 0.00027 0.00011 0.00054 0.00023 0.00169 101 12 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 102 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 103 13 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 104 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 107 15 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 108 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 16 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 110 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 86 87 88 89 90 86 3PZ 0.21522 87 4XX 0.00000 0.00327 88 4YY 0.00000 -0.00001 0.00087 89 4ZZ 0.00000 -0.00001 0.00011 0.00022 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00149 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00005 -0.00000 0.00000 0.00000 -0.00000 94 2S -0.00092 0.00001 -0.00000 0.00000 0.00000 95 9 H 1S -0.00005 -0.00000 0.00000 0.00000 -0.00000 96 2S -0.00092 0.00001 -0.00000 0.00000 0.00000 97 10 H 1S 0.00001 -0.00000 0.00000 0.00000 -0.00000 98 2S 0.00072 -0.00001 -0.00000 -0.00000 0.00001 99 11 H 1S 0.00001 -0.00000 0.00000 0.00000 -0.00000 100 2S 0.00072 -0.00001 -0.00000 -0.00000 0.00001 101 12 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 102 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 103 13 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 104 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 107 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 108 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 109 16 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 110 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 91 92 93 94 95 91 4XZ 0.00201 92 4YZ 0.00000 0.00018 93 8 H 1S -0.00000 0.00000 0.21112 94 2S -0.00002 0.00000 0.10800 0.14819 95 9 H 1S -0.00000 0.00000 -0.00037 -0.00675 0.21112 96 2S -0.00002 0.00000 -0.00675 -0.01963 0.10800 97 10 H 1S -0.00000 0.00000 -0.00001 -0.00062 0.00000 98 2S 0.00001 0.00000 -0.00054 -0.00334 0.00036 99 11 H 1S -0.00000 0.00000 0.00000 0.00041 -0.00001 100 2S 0.00001 0.00000 0.00036 0.00451 -0.00054 101 12 H 1S 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 102 2S 0.00000 -0.00000 -0.00001 -0.00034 0.00031 103 13 H 1S 0.00000 -0.00000 -0.00000 0.00042 -0.00000 104 2S 0.00000 -0.00000 0.00031 0.00393 -0.00001 105 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 108 2S -0.00000 0.00000 -0.00000 0.00001 0.00000 109 16 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 110 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 96 97 98 99 100 96 2S 0.14819 97 10 H 1S 0.00041 0.21366 98 2S 0.00451 0.10939 0.15018 99 11 H 1S -0.00062 -0.00045 -0.00723 0.21366 100 2S -0.00334 -0.00723 -0.02120 0.10939 0.15018 101 12 H 1S 0.00042 0.00000 0.00041 -0.00001 -0.00067 102 2S 0.00393 0.00043 0.00478 -0.00064 -0.00384 103 13 H 1S -0.00002 -0.00001 -0.00067 0.00000 0.00041 104 2S -0.00034 -0.00064 -0.00384 0.00043 0.00478 105 14 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 106 2S 0.00000 0.00001 -0.00004 0.00001 -0.00004 107 15 H 1S 0.00000 -0.00000 -0.00002 -0.00000 0.00037 108 2S 0.00000 -0.00002 -0.00037 0.00038 0.00383 109 16 H 1S -0.00000 -0.00000 0.00037 -0.00000 -0.00002 110 2S 0.00001 0.00038 0.00383 -0.00002 -0.00037 101 102 103 104 105 101 12 H 1S 0.21506 102 2S 0.11663 0.16576 103 13 H 1S -0.00049 -0.00791 0.21506 104 2S -0.00791 -0.02431 0.11663 0.16576 105 14 H 1S -0.00001 -0.00047 -0.00001 -0.00047 0.21200 106 2S -0.00043 -0.00185 -0.00043 -0.00185 0.10950 107 15 H 1S -0.00001 -0.00059 0.00000 0.00038 -0.00042 108 2S -0.00059 -0.00331 0.00041 0.00444 -0.00640 109 16 H 1S 0.00000 0.00038 -0.00001 -0.00059 -0.00042 110 2S 0.00041 0.00444 -0.00059 -0.00331 -0.00640 106 107 108 109 110 106 2S 0.14448 107 15 H 1S -0.00640 0.21165 108 2S -0.01770 0.10878 0.14447 109 16 H 1S -0.00640 -0.00043 -0.00656 0.21165 110 2S -0.01770 -0.00656 -0.01868 0.10878 0.14447 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67711 3 2PX 0.71332 4 2PY 0.69258 5 2PZ 0.71492 6 3S 0.63552 7 3PX 0.34453 8 3PY 0.28833 9 3PZ 0.35619 10 4XX 0.00200 11 4YY -0.00243 12 4ZZ 0.00492 13 4XY 0.00931 14 4XZ 0.00931 15 4YZ 0.00441 16 2 C 1S 1.99209 17 2S 0.67988 18 2PX 0.69486 19 2PY 0.68969 20 2PZ 0.71456 21 3S 0.59393 22 3PX 0.28600 23 3PY 0.24790 24 3PZ 0.32716 25 4XX -0.00286 26 4YY -0.00316 27 4ZZ 0.00489 28 4XY 0.00874 29 4XZ 0.01326 30 4YZ 0.00458 31 3 C 1S 1.99209 32 2S 0.68020 33 2PX 0.70526 34 2PY 0.67888 35 2PZ 0.72431 36 3S 0.59289 37 3PX 0.26573 38 3PY 0.23073 39 3PZ 0.34584 40 4XX -0.00247 41 4YY -0.00299 42 4ZZ 0.00541 43 4XY 0.00776 44 4XZ 0.01317 45 4YZ 0.00403 46 4 C 1S 1.99215 47 2S 0.68147 48 2PX 0.70557 49 2PY 0.70876 50 2PZ 0.70745 51 3S 0.61430 52 3PX 0.31386 53 3PY 0.25275 54 3PZ 0.34906 55 4XX -0.00295 56 4YY -0.00295 57 4ZZ 0.00480 58 4XY 0.01023 59 4XZ 0.01005 60 4YZ 0.00603 61 5 C 1S 1.99200 62 2S 0.73438 63 2PX 0.74617 64 2PY 0.75073 65 2PZ 0.44998 66 3S 0.46699 67 3PX 0.08315 68 3PY 0.19781 69 3PZ 0.27787 70 4XX 0.01561 71 4YY 0.01031 72 4ZZ -0.02710 73 4XY 0.03249 74 4XZ 0.01516 75 4YZ 0.00154 76 6 H 1S 0.53508 77 2S 0.36224 78 7 O 1S 1.99262 79 2S 0.91569 80 2PX 0.95721 81 2PY 1.12803 82 2PZ 0.77625 83 3S 1.01280 84 3PX 0.43962 85 3PY 0.64216 86 3PZ 0.51857 87 4XX 0.00030 88 4YY -0.01270 89 4ZZ -0.00644 90 4XY 0.00722 91 4XZ 0.01019 92 4YZ 0.00094 93 8 H 1S 0.52162 94 2S 0.31821 95 9 H 1S 0.52162 96 2S 0.31821 97 10 H 1S 0.52866 98 2S 0.32255 99 11 H 1S 0.52866 100 2S 0.32255 101 12 H 1S 0.53136 102 2S 0.33850 103 13 H 1S 0.53136 104 2S 0.33850 105 14 H 1S 0.52697 106 2S 0.32977 107 15 H 1S 0.52659 108 2S 0.32828 109 16 H 1S 0.52659 110 2S 0.32828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058386 0.376784 -0.044416 0.003448 -0.000092 0.000002 2 C 0.376784 4.966767 0.371902 -0.035844 0.004123 -0.000024 3 C -0.044416 0.371902 4.969183 0.337232 -0.026834 0.006165 4 C 0.003448 -0.035844 0.337232 5.385761 0.270944 -0.123231 5 C -0.000092 0.004123 -0.026834 0.270944 4.624355 0.346854 6 H 0.000002 -0.000024 0.006165 -0.123231 0.346854 0.716998 7 O 0.000002 0.000481 0.010759 -0.090661 0.580137 -0.057112 8 H 0.000016 -0.002866 -0.032312 0.347210 -0.023862 0.003633 9 H 0.000016 -0.002866 -0.032312 0.347210 -0.023862 0.003633 10 H -0.002498 -0.039822 0.381908 -0.041685 -0.002329 0.000202 11 H -0.002498 -0.039822 0.381908 -0.041685 -0.002329 0.000202 12 H -0.038132 0.374883 -0.039009 -0.004042 -0.000007 -0.000001 13 H -0.038132 0.374883 -0.039009 -0.004042 -0.000007 -0.000001 14 H 0.372153 -0.027434 0.004130 -0.000136 0.000001 -0.000000 15 H 0.378422 -0.034811 -0.004227 0.000051 -0.000000 -0.000000 16 H 0.378422 -0.034811 -0.004227 0.000051 -0.000000 -0.000000 7 8 9 10 11 12 1 C 0.000002 0.000016 0.000016 -0.002498 -0.002498 -0.038132 2 C 0.000481 -0.002866 -0.002866 -0.039822 -0.039822 0.374883 3 C 0.010759 -0.032312 -0.032312 0.381908 0.381908 -0.039009 4 C -0.090661 0.347210 0.347210 -0.041685 -0.041685 -0.004042 5 C 0.580137 -0.023862 -0.023862 -0.002329 -0.002329 -0.000007 6 H -0.057112 0.003633 0.003633 0.000202 0.000202 -0.000001 7 O 7.929524 0.001142 0.001142 0.003534 0.003534 -0.000003 8 H 0.001142 0.575300 -0.033504 -0.004500 0.005281 -0.000375 9 H 0.001142 -0.033504 0.575300 0.005281 -0.004500 0.004657 10 H 0.003534 -0.004500 0.005281 0.582632 -0.036113 0.005613 11 H 0.003534 0.005281 -0.004500 -0.036113 0.582632 -0.005153 12 H -0.000003 -0.000375 0.004657 0.005613 -0.005153 0.614082 13 H -0.000003 0.004657 -0.000375 -0.005153 0.005613 -0.040630 14 H 0.000000 0.000001 0.000001 -0.000034 -0.000034 -0.002760 15 H -0.000001 0.000006 0.000002 -0.000402 0.004571 -0.004491 16 H -0.000001 0.000002 0.000006 0.004571 -0.000402 0.005231 13 14 15 16 1 C -0.038132 0.372153 0.378422 0.378422 2 C 0.374883 -0.027434 -0.034811 -0.034811 3 C -0.039009 0.004130 -0.004227 -0.004227 4 C -0.004042 -0.000136 0.000051 0.000051 5 C -0.000007 0.000001 -0.000000 -0.000000 6 H -0.000001 -0.000000 -0.000000 -0.000000 7 O -0.000003 0.000000 -0.000001 -0.000001 8 H 0.004657 0.000001 0.000006 0.000002 9 H -0.000375 0.000001 0.000002 0.000006 10 H -0.005153 -0.000034 -0.000402 0.004571 11 H 0.005613 -0.000034 0.004571 -0.000402 12 H -0.040630 -0.002760 -0.004491 0.005231 13 H 0.614082 -0.002760 0.005231 -0.004491 14 H -0.002760 0.575476 -0.030929 -0.030929 15 H 0.005231 -0.030929 0.573671 -0.032218 16 H -0.004491 -0.030929 -0.032218 0.573671 Mulliken charges: 1 1 C -0.441883 2 C -0.251522 3 C -0.240841 4 C -0.350580 5 C 0.252908 6 H 0.102680 7 O -0.382474 8 H 0.160170 9 H 0.160170 10 H 0.148795 11 H 0.148795 12 H 0.130137 13 H 0.130137 14 H 0.143253 15 H 0.145127 16 H 0.145127 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008375 2 C 0.008752 3 C 0.056749 4 C -0.030241 5 C 0.355588 7 O -0.382474 Electronic spatial extent (au): = 903.7021 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5393 Y= -0.0846 Z= 0.0000 Tot= 2.5407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4209 YY= -36.7357 ZZ= -36.9841 XY= -3.9715 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0407 YY= 2.6446 ZZ= 2.3961 XY= -3.9715 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7845 YYY= -14.2080 ZZZ= 0.0000 XYY= 3.6424 XXY= 8.5944 XXZ= -0.0000 XZZ= -2.9283 YZZ= -3.0980 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.6747 YYYY= -790.6530 ZZZZ= -62.8143 XXXY= -179.4160 XXXZ= -0.0000 YYYX= -162.4540 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.3271 XXZZ= -61.1747 YYZZ= -141.3451 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -53.1012 N-N= 2.301636751378D+02 E-N=-1.091703604134D+03 KE= 2.691495162334D+02 Symmetry A' KE= 2.575995678144D+02 Symmetry A" KE= 1.154994841899D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.149067 29.028944 2 O -10.277079 15.883520 3 O -10.199110 15.883471 4 O -10.185104 15.884572 5 O -10.184375 15.885784 6 O -10.175198 15.882663 7 O -1.044414 2.679833 8 O -0.804849 1.361619 9 O -0.747835 1.418729 10 O -0.664675 1.433958 11 O -0.591382 1.309683 12 O -0.556319 1.492757 13 O -0.480580 0.875984 14 O -0.476539 1.383274 15 O -0.436594 1.895944 16 O -0.434134 1.020825 17 O -0.420044 1.263153 18 O -0.380284 1.291250 19 O -0.377748 1.422530 20 O -0.351263 1.406056 21 O -0.340854 1.395899 22 O -0.335018 1.264666 23 O -0.328829 1.049580 24 O -0.252022 2.160066 25 V -0.018477 1.894331 26 V 0.087050 0.893954 27 V 0.109276 0.995457 28 V 0.124455 0.878170 29 V 0.130840 1.176482 30 V 0.148021 0.980250 31 V 0.169692 1.153114 32 V 0.172192 0.964023 33 V 0.180101 1.163772 34 V 0.190780 0.913538 35 V 0.200171 0.991379 36 V 0.218706 1.611064 37 V 0.226422 1.312108 38 V 0.252880 1.385550 39 V 0.309420 1.924375 40 V 0.322537 1.729091 41 V 0.507294 1.866777 42 V 0.515585 1.901719 43 V 0.531781 1.943772 44 V 0.541754 1.893535 45 V 0.547073 1.592898 46 V 0.581924 1.760496 47 V 0.614215 2.189139 48 V 0.646785 2.627367 49 V 0.678896 2.894302 50 V 0.689732 2.964373 51 V 0.704447 2.054572 52 V 0.713537 2.410024 53 V 0.765721 2.166845 54 V 0.806646 2.791095 55 V 0.816126 2.374371 56 V 0.846934 2.537940 57 V 0.849734 2.773182 58 V 0.884182 2.520663 59 V 0.885066 2.601231 60 V 0.899051 2.391651 61 V 0.910142 2.566369 62 V 0.925411 2.610245 63 V 0.945914 2.559880 64 V 0.954239 2.654603 65 V 0.978050 2.717618 66 V 0.983697 3.020729 67 V 1.035294 2.176242 68 V 1.069760 2.121732 69 V 1.076242 2.386101 70 V 1.117569 3.114140 71 V 1.367804 2.514064 72 V 1.371924 2.347285 73 V 1.438703 2.583746 74 V 1.486574 2.553150 75 V 1.526999 2.755840 76 V 1.536881 2.752103 77 V 1.634381 2.782393 78 V 1.691105 2.901152 79 V 1.715982 2.813359 80 V 1.785417 3.177256 81 V 1.826948 2.942766 82 V 1.833348 3.089143 83 V 1.897290 3.208180 84 V 1.920434 3.098321 85 V 1.925762 3.336684 86 V 1.961416 3.341250 87 V 1.998304 3.373886 88 V 2.014499 3.247032 89 V 2.076470 3.373064 90 V 2.132677 3.378357 91 V 2.175410 3.757143 92 V 2.251031 3.595840 93 V 2.276260 3.633650 94 V 2.306021 3.875395 95 V 2.386263 3.743433 96 V 2.401714 3.760083 97 V 2.420453 3.904184 98 V 2.498121 4.160737 99 V 2.577164 4.200250 100 V 2.593111 3.842474 101 V 2.673736 4.261107 102 V 2.784366 4.371603 103 V 2.890418 4.543044 104 V 2.966679 5.007621 105 V 3.849412 10.413255 106 V 4.081804 10.187798 107 V 4.172531 10.273238 108 V 4.290333 10.299878 109 V 4.398022 10.311453 110 V 4.544224 10.447699 Total kinetic energy from orbitals= 2.691495162334D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513669/Gau-26880.EIn" output file "/scratch/webmo-13362/513669/Gau-26880.EOu" message file "/scratch/webmo-13362/513669/Gau-26880.EMs" fchk file "/scratch/webmo-13362/513669/Gau-26880.EFC" mat. el file "/scratch/webmo-13362/513669/Gau-26880.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513669/Gau-26880.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 44 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 44 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 44 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 106 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 106 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 106 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 132 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 16 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 30 to matrix element file. Write BOND TYPES from file 0 offset 0 length 30 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 16 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 16 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 16 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 16 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 16 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 64 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 16 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 16 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 16 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 16 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 16 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 16 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 16 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 48 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 48 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 6105 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 6105 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 6105 length 6105 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 6105 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 12100 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 18315 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 110 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 12100 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 6105 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 6105 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 6105 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 6105 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C5H10O pentanal NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17516 2 C 1 s Val( 2s) 1.10798 -0.18252 3 C 1 s Ryd( 3s) 0.00030 1.27310 4 C 1 s Ryd( 4s) 0.00003 4.25140 5 C 1 px Val( 2p) 1.23213 -0.07506 6 C 1 px Ryd( 3p) 0.00173 0.68580 7 C 1 py Val( 2p) 1.08999 -0.05029 8 C 1 py Ryd( 3p) 0.00093 0.58048 9 C 1 pz Val( 2p) 1.24002 -0.07686 10 C 1 pz Ryd( 3p) 0.00110 0.65066 11 C 1 dxy Ryd( 3d) 0.00103 2.07724 12 C 1 dxz Ryd( 3d) 0.00132 2.11874 13 C 1 dyz Ryd( 3d) 0.00035 1.88023 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.05605 15 C 1 dz2 Ryd( 3d) 0.00091 2.08423 16 C 2 s Cor( 1s) 1.99999 -10.18505 17 C 2 s Val( 2s) 1.04163 -0.16195 18 C 2 s Ryd( 3s) 0.00074 1.38149 19 C 2 s Ryd( 4s) 0.00004 4.32371 20 C 2 px Val( 2p) 1.12565 -0.05719 21 C 2 px Ryd( 3p) 0.00091 0.61671 22 C 2 py Val( 2p) 1.04454 -0.04406 23 C 2 py Ryd( 3p) 0.00152 0.70743 24 C 2 pz Val( 2p) 1.23460 -0.07776 25 C 2 pz Ryd( 3p) 0.00265 0.80542 26 C 2 dxy Ryd( 3d) 0.00073 2.15915 27 C 2 dxz Ryd( 3d) 0.00157 2.15990 28 C 2 dyz Ryd( 3d) 0.00040 1.90656 29 C 2 dx2y2 Ryd( 3d) 0.00063 2.10648 30 C 2 dz2 Ryd( 3d) 0.00076 2.10749 31 C 3 s Cor( 1s) 1.99999 -10.18435 32 C 3 s Val( 2s) 1.03825 -0.15807 33 C 3 s Ryd( 3s) 0.00105 1.38958 34 C 3 s Ryd( 4s) 0.00004 4.31842 35 C 3 px Val( 2p) 1.13654 -0.05848 36 C 3 px Ryd( 3p) 0.00317 0.68946 37 C 3 py Val( 2p) 1.02651 -0.04280 38 C 3 py Ryd( 3p) 0.00340 0.73237 39 C 3 pz Val( 2p) 1.25182 -0.08147 40 C 3 pz Ryd( 3p) 0.00344 0.83034 41 C 3 dxy Ryd( 3d) 0.00062 2.16569 42 C 3 dxz Ryd( 3d) 0.00159 2.16748 43 C 3 dyz Ryd( 3d) 0.00029 1.90345 44 C 3 dx2y2 Ryd( 3d) 0.00069 2.11267 45 C 3 dz2 Ryd( 3d) 0.00079 2.11761 46 C 4 s Cor( 1s) 1.99999 -10.19907 47 C 4 s Val( 2s) 1.07287 -0.18962 48 C 4 s Ryd( 3s) 0.00063 1.39065 49 C 4 s Ryd( 4s) 0.00004 4.31940 50 C 4 px Val( 2p) 1.16044 -0.08859 51 C 4 px Ryd( 3p) 0.00163 0.67150 52 C 4 py Val( 2p) 1.07910 -0.06622 53 C 4 py Ryd( 3p) 0.00135 0.67265 54 C 4 pz Val( 2p) 1.23925 -0.10437 55 C 4 pz Ryd( 3p) 0.00151 0.78415 56 C 4 dxy Ryd( 3d) 0.00103 2.17190 57 C 4 dxz Ryd( 3d) 0.00122 2.11964 58 C 4 dyz Ryd( 3d) 0.00067 1.89398 59 C 4 dx2y2 Ryd( 3d) 0.00047 2.12188 60 C 4 dz2 Ryd( 3d) 0.00070 2.10972 61 C 5 s Cor( 1s) 2.00000 -10.27705 62 C 5 s Val( 2s) 0.94820 -0.16090 63 C 5 s Ryd( 3s) 0.00676 1.09742 64 C 5 s Ryd( 4s) 0.00015 3.82451 65 C 5 px Val( 2p) 0.80526 0.04614 66 C 5 px Ryd( 3p) 0.01490 0.63241 67 C 5 py Val( 2p) 1.08493 -0.05019 68 C 5 py Ryd( 3p) 0.00260 0.83391 69 C 5 pz Val( 2p) 0.70874 -0.12386 70 C 5 pz Ryd( 3p) 0.00146 0.55442 71 C 5 dxy Ryd( 3d) 0.00296 2.35074 72 C 5 dxz Ryd( 3d) 0.00178 2.09323 73 C 5 dyz Ryd( 3d) 0.00019 1.80888 74 C 5 dx2y2 Ryd( 3d) 0.00257 2.35921 75 C 5 dz2 Ryd( 3d) 0.00052 2.15688 76 H 6 s Val( 1s) 0.85473 0.03261 77 H 6 s Ryd( 2s) 0.00376 0.62765 78 O 7 s Cor( 1s) 2.00000 -19.14897 79 O 7 s Val( 2s) 1.70820 -0.67825 80 O 7 s Ryd( 3s) 0.00114 1.69003 81 O 7 s Ryd( 4s) 0.00001 3.51143 82 O 7 px Val( 2p) 1.62129 -0.28149 83 O 7 px Ryd( 3p) 0.00052 1.18957 84 O 7 py Val( 2p) 1.85507 -0.26263 85 O 7 py Ryd( 3p) 0.00313 1.13983 86 O 7 pz Val( 2p) 1.32733 -0.24531 87 O 7 pz Ryd( 3p) 0.00023 0.99707 88 O 7 dxy Ryd( 3d) 0.00380 2.19266 89 O 7 dxz Ryd( 3d) 0.00351 1.98276 90 O 7 dyz Ryd( 3d) 0.00031 1.83514 91 O 7 dx2y2 Ryd( 3d) 0.00412 2.32136 92 O 7 dz2 Ryd( 3d) 0.00134 2.03677 93 H 8 s Val( 1s) 0.74531 0.07789 94 H 8 s Ryd( 2s) 0.00151 0.65883 95 H 9 s Val( 1s) 0.74531 0.07789 96 H 9 s Ryd( 2s) 0.00151 0.65883 97 H 10 s Val( 1s) 0.75667 0.10899 98 H 10 s Ryd( 2s) 0.00185 0.67830 99 H 11 s Val( 1s) 0.75667 0.10899 100 H 11 s Ryd( 2s) 0.00185 0.67830 101 H 12 s Val( 1s) 0.77136 0.09833 102 H 12 s Ryd( 2s) 0.00161 0.67159 103 H 13 s Val( 1s) 0.77136 0.09833 104 H 13 s Ryd( 2s) 0.00161 0.67159 105 H 14 s Val( 1s) 0.76523 0.10482 106 H 14 s Ryd( 2s) 0.00077 0.65616 107 H 15 s Val( 1s) 0.77102 0.10132 108 H 15 s Ryd( 2s) 0.00102 0.67010 109 H 16 s Val( 1s) 0.77102 0.10132 110 H 16 s Ryd( 2s) 0.00102 0.67010 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67834 1.99999 4.67012 0.00823 6.67834 C 2 -0.45637 1.99999 4.44642 0.00995 6.45637 C 3 -0.46819 1.99999 4.45311 0.01508 6.46819 C 4 -0.56091 1.99999 4.55167 0.00925 6.56091 C 5 0.41898 2.00000 3.54713 0.03389 5.58102 H 6 0.14151 0.00000 0.85473 0.00376 0.85849 O 7 -0.53000 2.00000 6.51189 0.01811 8.53000 H 8 0.25318 0.00000 0.74531 0.00151 0.74682 H 9 0.25318 0.00000 0.74531 0.00151 0.74682 H 10 0.24148 0.00000 0.75667 0.00185 0.75852 H 11 0.24148 0.00000 0.75667 0.00185 0.75852 H 12 0.22703 0.00000 0.77136 0.00161 0.77297 H 13 0.22703 0.00000 0.77136 0.00161 0.77297 H 14 0.23400 0.00000 0.76523 0.00077 0.76600 H 15 0.22796 0.00000 0.77102 0.00102 0.77204 H 16 0.22796 0.00000 0.77102 0.00102 0.77204 ==================================================================== * Total * 0.00000 11.99997 35.88899 0.11104 48.00000 Natural Population --------------------------------------------------------- Core 11.99997 ( 99.9998% of 12) Valence 35.88899 ( 99.6916% of 36) Natural Minimal Basis 47.88896 ( 99.7687% of 48) Natural Rydberg Basis 0.11104 ( 0.2313% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.04)2p( 3.40)3p( 0.01) C 3 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 4 [core]2s( 1.07)2p( 3.48) C 5 [core]2s( 0.95)2p( 2.60)3s( 0.01)3p( 0.02)3d( 0.01) H 6 1s( 0.85) O 7 [core]2s( 1.71)2p( 4.80)3d( 0.01) H 8 1s( 0.75) H 9 1s( 0.75) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.77) H 13 1s( 0.77) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.77) 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 46.71522 1.28478 6 17 0 1 1 2 2 2 1.88 47.62223 0.37777 6 16 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99997 (100.000% of 12) Valence Lewis 35.62226 ( 98.951% of 36) ================== ============================= Total Lewis 47.62223 ( 99.213% of 48) ----------------------------------------------------- Valence non-Lewis 0.31067 ( 0.647% of 48) Rydberg non-Lewis 0.06710 ( 0.140% of 48) ================== ============================= Total non-Lewis 0.37777 ( 0.787% of 48) ------------------------------------------------------- (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. (2.00000) CR ( 1) C 5 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 6. (2.00000) CR ( 1) O 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98354) LP ( 1) O 7 s( 58.19%)p 0.72( 41.76%)d 0.00( 0.05%) 0.0000 0.7627 0.0124 0.0004 -0.6198 -0.0007 0.1829 -0.0002 0.0000 0.0000 0.0101 0.0000 0.0000 -0.0159 0.0136 8. (1.88483) LP ( 2) O 7 s( 0.01%)p 1.00( 99.81%)d 0.00( 0.18%) 0.0000 0.0080 0.0058 -0.0005 0.2919 0.0043 0.9554 0.0124 0.0000 0.0000 0.0359 0.0000 0.0000 0.0223 -0.0002 9. (1.99031) BD ( 1) C 1- C 2 ( 49.54%) 0.7039* C 1 s( 28.70%)p 2.48( 71.25%)d 0.00( 0.05%) 0.0000 0.5356 -0.0108 -0.0028 0.2046 0.0124 -0.8188 -0.0045 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0174 -0.0112 ( 50.46%) 0.7103* C 2 s( 27.40%)p 2.65( 72.56%)d 0.00( 0.05%) 0.0000 0.5232 -0.0139 -0.0014 -0.2100 0.0105 0.8254 0.0097 0.0000 0.0000 -0.0099 0.0000 0.0000 -0.0161 -0.0111 10. (1.99040) BD ( 1) C 1- H 14 ( 61.70%) 0.7855* C 1 s( 23.93%)p 3.18( 75.98%)d 0.00( 0.09%) 0.0000 0.4892 0.0009 0.0009 0.7151 -0.0114 0.4982 0.0061 0.0000 0.0000 0.0234 0.0000 0.0000 0.0093 -0.0148 ( 38.30%) 0.6189* H 14 s(100.00%) 1.0000 0.0003 11. (1.99111) BD ( 1) C 1- H 15 ( 61.52%) 0.7843* C 1 s( 23.68%)p 3.22( 76.23%)d 0.00( 0.09%) 0.0000 0.4866 0.0041 0.0008 -0.4719 0.0021 0.2000 0.0145 -0.7067 0.0048 -0.0061 0.0225 -0.0088 0.0060 0.0143 ( 38.48%) 0.6203* H 15 s(100.00%) 1.0000 0.0012 12. (1.99111) BD ( 1) C 1- H 16 ( 61.52%) 0.7843* C 1 s( 23.68%)p 3.22( 76.23%)d 0.00( 0.09%) 0.0000 0.4866 0.0041 0.0008 -0.4719 0.0021 0.2000 0.0145 0.7067 -0.0048 -0.0061 -0.0225 0.0088 0.0060 0.0143 ( 38.48%) 0.6203* H 16 s(100.00%) 1.0000 0.0012 13. (1.98456) BD ( 1) C 2- C 3 ( 49.71%) 0.7050* C 2 s( 27.53%)p 2.63( 72.42%)d 0.00( 0.05%) 0.0000 0.5247 -0.0082 -0.0015 -0.6838 -0.0040 -0.5065 -0.0014 0.0000 0.0000 0.0185 0.0000 0.0000 0.0058 -0.0112 ( 50.29%) 0.7092* C 3 s( 27.90%)p 2.58( 72.05%)d 0.00( 0.05%) 0.0000 0.5281 -0.0106 0.0018 0.6852 0.0017 0.5010 0.0034 0.0000 0.0000 0.0172 0.0000 0.0000 0.0074 -0.0112 14. (1.98194) BD ( 1) C 2- H 12 ( 61.53%) 0.7844* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4748 0.0096 0.0013 0.4935 0.0067 -0.1751 0.0037 -0.7066 0.0127 -0.0058 -0.0232 0.0086 0.0067 0.0140 ( 38.47%) 0.6202* H 12 s(100.00%) 1.0000 0.0027 15. (1.98194) BD ( 1) C 2- H 13 ( 61.53%) 0.7844* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4748 0.0096 0.0013 0.4935 0.0067 -0.1751 0.0037 0.7066 -0.0127 -0.0058 0.0232 -0.0086 0.0067 0.0140 ( 38.47%) 0.6202* H 13 s(100.00%) 1.0000 0.0027 16. (1.98519) BD ( 1) C 3- C 4 ( 48.85%) 0.6990* C 3 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.05%) 0.0000 0.5168 -0.0136 0.0016 0.2086 0.0018 -0.8299 -0.0052 0.0000 0.0000 -0.0101 0.0000 0.0000 -0.0173 -0.0115 ( 51.15%) 0.7152* C 4 s( 29.43%)p 2.40( 70.53%)d 0.00( 0.04%) 0.0000 0.5424 -0.0101 -0.0022 -0.2037 -0.0012 0.8148 0.0007 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0140 -0.0105 17. (1.98047) BD ( 1) C 3- H 10 ( 62.24%) 0.7889* C 3 s( 22.71%)p 3.40( 77.20%)d 0.00( 0.09%) 0.0000 0.4765 0.0099 -0.0015 -0.4928 -0.0080 0.1724 0.0018 0.7066 -0.0136 -0.0047 -0.0231 0.0071 0.0064 0.0142 ( 37.76%) 0.6145* H 10 s(100.00%) 1.0000 0.0031 18. (1.98047) BD ( 1) C 3- H 11 ( 62.24%) 0.7889* C 3 s( 22.71%)p 3.40( 77.20%)d 0.00( 0.09%) 0.0000 0.4765 0.0099 -0.0015 -0.4928 -0.0080 0.1724 0.0018 -0.7066 0.0136 -0.0047 0.0231 -0.0071 0.0064 0.0142 ( 37.76%) 0.6145* H 11 s(100.00%) 1.0000 0.0031 19. (1.99034) BD ( 1) C 4- C 5 ( 52.45%) 0.7242* C 4 s( 25.88%)p 2.86( 74.06%)d 0.00( 0.06%) 0.0000 0.5086 -0.0096 -0.0003 -0.6919 0.0022 -0.5114 -0.0167 0.0000 0.0000 0.0220 0.0000 0.0000 0.0047 -0.0115 ( 47.55%) 0.6896* C 5 s( 37.07%)p 1.70( 62.87%)d 0.00( 0.06%) 0.0000 0.6088 0.0049 -0.0017 0.5937 0.0106 0.5253 -0.0107 0.0000 0.0000 0.0224 0.0000 0.0000 0.0048 -0.0108 20. (1.96327) BD ( 1) C 4- H 8 ( 62.48%) 0.7905* C 4 s( 22.36%)p 3.47( 77.56%)d 0.00( 0.08%) 0.0000 0.4728 0.0081 0.0014 0.4891 0.0026 -0.1922 -0.0006 0.7066 -0.0095 -0.0074 0.0204 -0.0132 0.0055 0.0131 ( 37.52%) 0.6125* H 8 s(100.00%) 1.0000 0.0027 21. (1.96327) BD ( 1) C 4- H 9 ( 62.48%) 0.7905* C 4 s( 22.36%)p 3.47( 77.56%)d 0.00( 0.08%) 0.0000 0.4728 0.0081 0.0014 0.4891 0.0026 -0.1922 -0.0006 -0.7066 0.0095 -0.0074 -0.0204 0.0132 0.0055 0.0131 ( 37.52%) 0.6125* H 9 s(100.00%) 1.0000 0.0027 22. (1.98965) BD ( 1) C 5- H 6 ( 58.90%) 0.7675* C 5 s( 31.77%)p 2.14( 68.12%)d 0.00( 0.11%) 0.0000 0.5628 0.0303 -0.0002 0.1427 -0.0230 -0.8124 0.0179 0.0000 0.0000 -0.0147 0.0000 0.0000 -0.0257 -0.0138 ( 41.10%) 0.6411* H 6 s(100.00%) 0.9999 0.0135 23. (1.99767) BD ( 1) C 5- O 7 ( 33.68%) 0.5803* C 5 s( 31.29%)p 2.19( 68.53%)d 0.01( 0.18%) 0.0000 0.5558 -0.0634 0.0043 -0.7858 -0.0824 0.2468 0.0091 0.0000 0.0000 -0.0219 0.0000 0.0000 0.0320 -0.0159 ( 66.32%) 0.8144* O 7 s( 41.81%)p 1.38( 57.83%)d 0.01( 0.36%) 0.0000 0.6463 -0.0221 -0.0007 0.7257 -0.0111 -0.2270 0.0060 0.0000 0.0000 -0.0293 0.0000 0.0000 0.0447 -0.0271 24. (1.99219) BD ( 2) C 5- O 7 ( 34.02%) 0.5833* C 5 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0355 0.0000 -0.0462 0.0153 0.0000 0.0000 ( 65.98%) 0.8123* O 7 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0108 0.0000 0.0515 -0.0152 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 25. (0.00610) BD*( 1) C 1- C 2 ( 50.46%) 0.7103* C 1 s( 28.70%)p 2.48( 71.25%)d 0.00( 0.05%) 0.0000 0.5356 -0.0108 -0.0028 0.2046 0.0124 -0.8188 -0.0045 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0174 -0.0112 ( 49.54%) -0.7039* C 2 s( 27.40%)p 2.65( 72.56%)d 0.00( 0.05%) 0.0000 0.5232 -0.0139 -0.0014 -0.2100 0.0105 0.8254 0.0097 0.0000 0.0000 -0.0099 0.0000 0.0000 -0.0161 -0.0111 26. (0.00477) BD*( 1) C 1- H 14 ( 38.30%) 0.6189* C 1 s( 23.93%)p 3.18( 75.98%)d 0.00( 0.09%) 0.0000 -0.4892 -0.0009 -0.0009 -0.7151 0.0114 -0.4982 -0.0061 0.0000 0.0000 -0.0234 0.0000 0.0000 -0.0093 0.0148 ( 61.70%) -0.7855* H 14 s(100.00%) -1.0000 -0.0003 27. (0.00777) BD*( 1) C 1- H 15 ( 38.48%) 0.6203* C 1 s( 23.68%)p 3.22( 76.23%)d 0.00( 0.09%) 0.0000 -0.4866 -0.0041 -0.0008 0.4719 -0.0021 -0.2000 -0.0145 0.7067 -0.0048 0.0061 -0.0225 0.0088 -0.0060 -0.0143 ( 61.52%) -0.7843* H 15 s(100.00%) -1.0000 -0.0012 28. (0.00777) BD*( 1) C 1- H 16 ( 38.48%) 0.6203* C 1 s( 23.68%)p 3.22( 76.23%)d 0.00( 0.09%) 0.0000 -0.4866 -0.0041 -0.0008 0.4719 -0.0021 -0.2000 -0.0145 -0.7067 0.0048 0.0061 0.0225 -0.0088 -0.0060 -0.0143 ( 61.52%) -0.7843* H 16 s(100.00%) -1.0000 -0.0012 29. (0.01292) BD*( 1) C 2- C 3 ( 50.29%) 0.7092* C 2 s( 27.53%)p 2.63( 72.42%)d 0.00( 0.05%) 0.0000 -0.5247 0.0082 0.0015 0.6838 0.0040 0.5065 0.0014 0.0000 0.0000 -0.0185 0.0000 0.0000 -0.0058 0.0112 ( 49.71%) -0.7050* C 3 s( 27.90%)p 2.58( 72.05%)d 0.00( 0.05%) 0.0000 -0.5281 0.0106 -0.0018 -0.6852 -0.0017 -0.5010 -0.0034 0.0000 0.0000 -0.0172 0.0000 0.0000 -0.0074 0.0112 30. (0.01453) BD*( 1) C 2- H 12 ( 38.47%) 0.6202* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4748 -0.0096 -0.0013 -0.4935 -0.0067 0.1751 -0.0037 0.7066 -0.0127 0.0058 0.0232 -0.0086 -0.0067 -0.0140 ( 61.53%) -0.7844* H 12 s(100.00%) -1.0000 -0.0027 31. (0.01453) BD*( 1) C 2- H 13 ( 38.47%) 0.6202* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4748 -0.0096 -0.0013 -0.4935 -0.0067 0.1751 -0.0037 -0.7066 0.0127 0.0058 -0.0232 0.0086 -0.0067 -0.0140 ( 61.53%) -0.7844* H 13 s(100.00%) -1.0000 -0.0027 32. (0.01294) BD*( 1) C 3- C 4 ( 51.15%) 0.7152* C 3 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.05%) 0.0000 -0.5168 0.0136 -0.0016 -0.2086 -0.0018 0.8299 0.0052 0.0000 0.0000 0.0101 0.0000 0.0000 0.0173 0.0115 ( 48.85%) -0.6990* C 4 s( 29.43%)p 2.40( 70.53%)d 0.00( 0.04%) 0.0000 -0.5424 0.0101 0.0022 0.2037 0.0012 -0.8148 -0.0007 0.0000 0.0000 0.0091 0.0000 0.0000 0.0140 0.0105 33. (0.01426) BD*( 1) C 3- H 10 ( 37.76%) 0.6145* C 3 s( 22.71%)p 3.40( 77.20%)d 0.00( 0.09%) 0.0000 -0.4765 -0.0099 0.0015 0.4928 0.0080 -0.1724 -0.0018 -0.7066 0.0136 0.0047 0.0231 -0.0071 -0.0064 -0.0142 ( 62.24%) -0.7889* H 10 s(100.00%) -1.0000 -0.0031 34. (0.01426) BD*( 1) C 3- H 11 ( 37.76%) 0.6145* C 3 s( 22.71%)p 3.40( 77.20%)d 0.00( 0.09%) 0.0000 -0.4765 -0.0099 0.0015 0.4928 0.0080 -0.1724 -0.0018 0.7066 -0.0136 0.0047 -0.0231 0.0071 -0.0064 -0.0142 ( 62.24%) -0.7889* H 11 s(100.00%) -1.0000 -0.0031 35. (0.05505) BD*( 1) C 4- C 5 ( 47.55%) 0.6896* C 4 s( 25.88%)p 2.86( 74.06%)d 0.00( 0.06%) 0.0000 -0.5086 0.0096 0.0003 0.6919 -0.0022 0.5114 0.0167 0.0000 0.0000 -0.0220 0.0000 0.0000 -0.0047 0.0115 ( 52.45%) -0.7242* C 5 s( 37.07%)p 1.70( 62.87%)d 0.00( 0.06%) 0.0000 -0.6088 -0.0049 0.0017 -0.5937 -0.0106 -0.5253 0.0107 0.0000 0.0000 -0.0224 0.0000 0.0000 -0.0048 0.0108 36. (0.01395) BD*( 1) C 4- H 8 ( 37.52%) 0.6125* C 4 s( 22.36%)p 3.47( 77.56%)d 0.00( 0.08%) 0.0000 -0.4728 -0.0081 -0.0014 -0.4891 -0.0026 0.1922 0.0006 -0.7066 0.0095 0.0074 -0.0204 0.0132 -0.0055 -0.0131 ( 62.48%) -0.7905* H 8 s(100.00%) -1.0000 -0.0027 37. (0.01395) BD*( 1) C 4- H 9 ( 37.52%) 0.6125* C 4 s( 22.36%)p 3.47( 77.56%)d 0.00( 0.08%) 0.0000 -0.4728 -0.0081 -0.0014 -0.4891 -0.0026 0.1922 0.0006 0.7066 -0.0095 0.0074 0.0204 -0.0132 -0.0055 -0.0131 ( 62.48%) -0.7905* H 9 s(100.00%) -1.0000 -0.0027 38. (0.06246) BD*( 1) C 5- H 6 ( 41.10%) 0.6411* C 5 s( 31.77%)p 2.14( 68.12%)d 0.00( 0.11%) 0.0000 -0.5628 -0.0303 0.0002 -0.1427 0.0230 0.8124 -0.0179 0.0000 0.0000 0.0147 0.0000 0.0000 0.0257 0.0138 ( 58.90%) -0.7675* H 6 s(100.00%) -0.9999 -0.0135 39. (0.00584) BD*( 1) C 5- O 7 ( 66.32%) 0.8144* C 5 s( 31.29%)p 2.19( 68.53%)d 0.01( 0.18%) 0.0000 0.5558 -0.0634 0.0043 -0.7858 -0.0824 0.2468 0.0091 0.0000 0.0000 -0.0219 0.0000 0.0000 0.0320 -0.0159 ( 33.68%) -0.5803* O 7 s( 41.81%)p 1.38( 57.83%)d 0.01( 0.36%) 0.0000 0.6463 -0.0221 -0.0007 0.7257 -0.0111 -0.2270 0.0060 0.0000 0.0000 -0.0293 0.0000 0.0000 0.0447 -0.0271 40. (0.04956) BD*( 2) C 5- O 7 ( 65.98%) 0.8123* C 5 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0355 0.0000 -0.0462 0.0153 0.0000 0.0000 ( 34.02%) -0.5833* O 7 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0108 0.0000 0.0515 -0.0152 0.0000 0.0000 41. (0.00200) RY ( 1) C 1 s( 1.56%)p55.71( 86.64%)d 7.59( 11.80%) 0.0000 -0.0081 0.1237 -0.0132 0.0202 0.8444 0.0087 0.3911 0.0000 0.0000 -0.3138 0.0000 0.0000 0.1081 0.0888 42. (0.00133) RY ( 2) C 1 s( 0.00%)p 1.00( 80.38%)d 0.24( 19.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.8964 0.0000 0.2662 -0.3540 0.0000 0.0000 43. (0.00014) RY ( 3) C 1 s( 78.88%)p 0.09( 7.03%)d 0.18( 14.10%) 0.0000 0.0045 0.8216 -0.3371 -0.0055 0.1064 0.0011 -0.2427 0.0000 0.0000 0.1800 0.0000 0.0000 -0.3009 -0.1343 44. (0.00009) RY ( 4) C 1 s( 12.23%)p 7.10( 86.86%)d 0.07( 0.91%) 45. (0.00001) RY ( 5) C 1 s( 0.00%)p 1.00( 4.76%)d20.00( 95.24%) 46. (0.00000) RY ( 6) C 1 s( 12.13%)p 0.85( 10.27%)d 6.39( 77.60%) 47. (0.00000) RY ( 7) C 1 s( 77.75%)p 0.08( 5.84%)d 0.21( 16.41%) 48. (0.00000) RY ( 8) C 1 s( 8.12%)p 0.43( 3.50%)d10.88( 88.38%) 49. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 14.97%)d 5.68( 85.03%) 50. (0.00000) RY (10) C 1 s( 9.33%)p 0.00( 0.05%)d 9.71( 90.62%) 51. (0.00276) RY ( 1) C 2 s( 0.00%)p 1.00( 86.93%)d 0.15( 13.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0295 0.9319 0.0000 -0.3385 0.1267 0.0000 0.0000 52. (0.00183) RY ( 2) C 2 s( 9.70%)p 8.18( 79.32%)d 1.13( 10.98%) 0.0000 -0.0022 0.3068 -0.0536 -0.0099 -0.3932 0.0057 0.7991 0.0000 0.0000 -0.0868 0.0000 0.0000 0.3082 0.0852 53. (0.00080) RY ( 3) C 2 s( 3.90%)p18.33( 71.55%)d 6.29( 24.54%) 0.0000 0.0103 0.1956 -0.0262 -0.0087 -0.6685 0.0078 -0.5182 0.0000 0.0000 -0.4615 0.0000 0.0000 0.1255 0.1292 54. (0.00020) RY ( 4) C 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0188 0.0000 0.3049 0.9522 0.0000 0.0000 55. (0.00016) RY ( 5) C 2 s( 39.26%)p 0.13( 4.97%)d 1.42( 55.77%) 0.0000 0.0049 0.4982 -0.3799 0.0101 -0.2209 -0.0013 -0.0283 0.0000 0.0000 0.3369 0.0000 0.0000 -0.5887 -0.3125 56. (0.00007) RY ( 6) C 2 s( 24.46%)p 1.09( 26.54%)d 2.00( 49.00%) 57. (0.00003) RY ( 7) C 2 s( 45.19%)p 0.24( 10.93%)d 0.97( 43.87%) 58. (0.00000) RY ( 8) C 2 s( 72.43%)p 0.09( 6.80%)d 0.29( 20.77%) 59. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 13.15%)d 6.60( 86.85%) 60. (0.00000) RY (10) C 2 s( 5.03%)p 0.01( 0.06%)d18.87( 94.91%) 61. (0.00512) RY ( 1) C 3 s( 2.75%)p35.00( 96.21%)d 0.38( 1.04%) 0.0000 0.0039 0.1655 0.0097 -0.0017 0.6791 -0.0020 0.7078 0.0000 0.0000 -0.1002 0.0000 0.0000 -0.0090 -0.0158 62. (0.00349) RY ( 2) C 3 s( 0.00%)p 1.00( 90.43%)d 0.11( 9.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0289 0.9505 0.0000 0.2922 -0.1016 0.0000 0.0000 63. (0.00199) RY ( 3) C 3 s( 19.18%)p 3.64( 69.84%)d 0.57( 10.98%) 0.0000 0.0045 0.4349 0.0514 0.0077 0.5457 -0.0036 -0.6329 0.0000 0.0000 -0.0894 0.0000 0.0000 0.3093 0.0782 64. (0.00017) RY ( 4) C 3 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 -0.0581 0.0000 0.4907 0.8693 0.0000 0.0000 65. (0.00017) RY ( 5) C 3 s( 15.43%)p 0.13( 1.97%)d 5.35( 82.60%) 0.0000 0.0030 0.2546 0.2991 -0.0183 0.1070 0.0022 -0.0888 0.0000 0.0000 0.6547 0.0000 0.0000 -0.4876 -0.3994 66. (0.00008) RY ( 6) C 3 s( 24.80%)p 0.13( 3.13%)d 2.91( 72.07%) 67. (0.00004) RY ( 7) C 3 s( 52.08%)p 0.50( 26.01%)d 0.42( 21.91%) 68. (0.00001) RY ( 8) C 3 s( 60.80%)p 0.04( 2.49%)d 0.60( 36.71%) 69. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 9.34%)d 9.70( 90.66%) 70. (0.00000) RY (10) C 3 s( 24.92%)p 0.02( 0.54%)d 2.99( 74.54%) 71. (0.00202) RY ( 1) C 4 s( 3.76%)p21.35( 80.17%)d 4.28( 16.08%) 0.0000 0.0009 0.1907 -0.0343 -0.0094 -0.8698 -0.0003 -0.2120 0.0000 0.0000 -0.3182 0.0000 0.0000 0.2262 0.0914 72. (0.00172) RY ( 2) C 4 s( 0.00%)p 1.00( 79.22%)d 0.26( 20.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 0.8896 0.0000 -0.3115 0.3328 0.0000 0.0000 73. (0.00110) RY ( 3) C 4 s( 0.08%)p99.99( 92.55%)d90.24( 7.37%) 0.0000 0.0091 0.0268 -0.0040 -0.0071 -0.2327 -0.0035 0.9334 0.0000 0.0000 0.1716 0.0000 0.0000 0.2087 -0.0273 74. (0.00027) RY ( 4) C 4 s( 85.93%)p 0.00( 0.24%)d 0.16( 13.83%) 0.0000 0.0026 0.9040 -0.2053 -0.0085 0.0448 0.0033 0.0164 0.0000 0.0000 0.1996 0.0000 0.0000 -0.3121 -0.0329 75. (0.00016) RY ( 5) C 4 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.0185 0.0000 0.7538 0.6568 0.0000 0.0000 76. (0.00007) RY ( 6) C 4 s( 26.56%)p 0.47( 12.60%)d 2.29( 60.85%) 77. (0.00002) RY ( 7) C 4 s( 20.49%)p 0.27( 5.54%)d 3.61( 73.96%) 78. (0.00001) RY ( 8) C 4 s( 61.49%)p 0.12( 7.08%)d 0.51( 31.43%) 79. (0.00001) RY ( 9) C 4 s( 0.00%)p 1.00( 20.86%)d 3.79( 79.14%) 80. (0.00000) RY (10) C 4 s( 1.67%)p 1.20( 2.01%)d57.68( 96.32%) 81. (0.01257) RY ( 1) C 5 s( 16.24%)p 5.07( 82.36%)d 0.09( 1.40%) 0.0000 0.0542 0.3945 0.0615 -0.0856 0.8804 0.0039 -0.2031 0.0000 0.0000 0.0882 0.0000 0.0000 0.0785 -0.0081 82. (0.00483) RY ( 2) C 5 s( 24.30%)p 0.20( 4.94%)d 2.91( 70.76%) 0.0000 -0.0009 0.4920 -0.0307 -0.0136 -0.1452 0.0443 -0.1617 0.0000 0.0000 -0.6818 0.0000 0.0000 -0.4919 -0.0289 83. (0.00176) RY ( 3) C 5 s( 5.67%)p13.36( 75.73%)d 3.28( 18.61%) 0.0000 0.0048 0.2380 -0.0004 -0.0270 0.1006 0.0319 0.8634 0.0000 0.0000 0.2174 0.0000 0.0000 -0.3718 -0.0245 84. (0.00167) RY ( 4) C 5 s( 0.00%)p 1.00( 57.64%)d 0.73( 42.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0560 0.7571 0.0000 0.6483 0.0576 0.0000 0.0000 85. (0.00017) RY ( 5) C 5 s( 67.44%)p 0.18( 11.91%)d 0.31( 20.65%) 0.0000 0.0021 -0.5394 0.6193 0.0252 0.2955 -0.0069 0.1764 0.0000 0.0000 -0.4394 0.0000 0.0000 -0.1146 -0.0171 86. (0.00004) RY ( 6) C 5 s( 61.33%)p 0.22( 13.64%)d 0.41( 25.03%) 87. (0.00001) RY ( 7) C 5 s( 0.00%)p 1.00( 18.60%)d 4.38( 81.40%) 88. (0.00001) RY ( 8) C 5 s( 23.90%)p 0.49( 11.74%)d 2.69( 64.37%) 89. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 24.00%)d 3.17( 76.00%) 90. (0.00000) RY (10) C 5 s( 1.00%)p 0.16( 0.16%)d98.35( 98.84%) 91. (0.00391) RY ( 1) H 6 s(100.00%) -0.0135 0.9999 92. (0.00304) RY ( 1) O 7 s( 0.21%)p99.99( 99.43%)d 1.76( 0.36%) 0.0000 -0.0008 0.0369 -0.0267 -0.0030 0.2816 -0.0105 0.9565 0.0000 0.0000 -0.0339 0.0000 0.0000 -0.0486 0.0114 93. (0.00025) RY ( 2) O 7 s( 48.40%)p 0.71( 34.20%)d 0.36( 17.40%) 0.0000 0.0172 0.6809 -0.1415 0.0440 0.5468 -0.0181 -0.2019 0.0000 0.0000 0.2138 0.0000 0.0000 -0.3221 0.1568 94. (0.00011) RY ( 3) O 7 s( 0.00%)p 1.00( 95.62%)d 0.05( 4.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0211 0.9776 0.0000 -0.2087 -0.0162 0.0000 0.0000 95. (0.00003) RY ( 4) O 7 s( 46.74%)p 0.42( 19.86%)d 0.71( 33.40%) 96. (0.00001) RY ( 5) O 7 s( 43.31%)p 0.52( 22.49%)d 0.79( 34.20%) 97. (0.00000) RY ( 6) O 7 s( 1.99%)p 8.90( 17.73%)d40.29( 80.28%) 98. (0.00000) RY ( 7) O 7 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 99. (0.00000) RY ( 8) O 7 s( 55.45%)p 0.02( 0.85%)d 0.79( 43.70%) 100. (0.00000) RY ( 9) O 7 s( 0.00%)p 1.00( 4.54%)d21.04( 95.46%) 101. (0.00000) RY (10) O 7 s( 3.88%)p 1.56( 6.05%)d23.19( 90.07%) 102. (0.00152) RY ( 1) H 8 s(100.00%) -0.0027 1.0000 103. (0.00152) RY ( 1) H 9 s(100.00%) -0.0027 1.0000 104. (0.00186) RY ( 1) H 10 s(100.00%) -0.0031 1.0000 105. (0.00186) RY ( 1) H 11 s(100.00%) -0.0031 1.0000 106. (0.00162) RY ( 1) H 12 s(100.00%) -0.0027 1.0000 107. (0.00162) RY ( 1) H 13 s(100.00%) -0.0027 1.0000 108. (0.00077) RY ( 1) H 14 s(100.00%) -0.0003 1.0000 109. (0.00102) RY ( 1) H 15 s(100.00%) -0.0012 1.0000 110. (0.00102) RY ( 1) H 16 s(100.00%) -0.0012 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 =============================================================================== 7. LP ( 1) O 7 -- -- 90.0 163.7 -- -- -- -- 8. LP ( 2) O 7 -- -- 90.0 72.5 -- -- -- -- 19. BD ( 1) C 4- C 5 90.0 218.2 -- -- -- 90.0 40.1 1.9 22. BD ( 1) C 5- H 6 90.0 283.4 90.0 280.4 3.0 -- -- -- 24. BD ( 2) C 5- O 7 90.0 163.0 178.1 165.7 88.1 179.4 343.7 89.4 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 7. LP ( 1) O 7 35. BD*( 1) C 4- C 5 1.15 0.96 0.030 7. LP ( 1) O 7 38. BD*( 1) C 5- H 6 0.79 0.96 0.025 7. LP ( 1) O 7 81. RY ( 1) C 5 8.49 1.27 0.093 8. LP ( 2) O 7 35. BD*( 1) C 4- C 5 20.39 0.66 0.104 8. LP ( 2) O 7 38. BD*( 1) C 5- H 6 21.85 0.67 0.108 8. LP ( 2) O 7 82. RY ( 2) C 5 3.07 2.23 0.074 8. LP ( 2) O 7 85. RY ( 5) C 5 0.59 2.08 0.031 8. LP ( 2) O 7 91. RY ( 1) H 6 0.56 0.88 0.020 9. BD ( 1) C 1- C 2 32. BD*( 1) C 3- C 4 2.00 0.90 0.038 9. BD ( 1) C 1- C 2 63. RY ( 3) C 3 1.16 1.52 0.037 10. BD ( 1) C 1- H 14 29. BD*( 1) C 2- C 3 2.85 0.86 0.044 10. BD ( 1) C 1- H 14 53. RY ( 3) C 2 0.53 1.52 0.025 11. BD ( 1) C 1- H 15 31. BD*( 1) C 2- H 13 2.47 0.91 0.042 11. BD ( 1) C 1- H 15 51. RY ( 1) C 2 0.55 1.54 0.026 12. BD ( 1) C 1- H 16 30. BD*( 1) C 2- H 12 2.47 0.91 0.042 12. BD ( 1) C 1- H 16 51. RY ( 1) C 2 0.55 1.54 0.026 13. BD ( 1) C 2- C 3 26. BD*( 1) C 1- H 14 1.36 0.97 0.032 13. BD ( 1) C 2- C 3 35. BD*( 1) C 4- C 5 1.96 0.91 0.038 13. BD ( 1) C 2- C 3 41. RY ( 1) C 1 1.10 1.43 0.035 13. BD ( 1) C 2- C 3 71. RY ( 1) C 4 1.14 1.47 0.037 14. BD ( 1) C 2- H 12 28. BD*( 1) C 1- H 16 2.60 0.91 0.043 14. BD ( 1) C 2- H 12 33. BD*( 1) C 3- H 10 2.59 0.91 0.043 14. BD ( 1) C 2- H 12 42. RY ( 2) C 1 0.56 1.43 0.025 14. BD ( 1) C 2- H 12 62. RY ( 2) C 3 0.66 1.50 0.028 15. BD ( 1) C 2- H 13 27. BD*( 1) C 1- H 15 2.60 0.91 0.043 15. BD ( 1) C 2- H 13 34. BD*( 1) C 3- H 11 2.59 0.91 0.043 15. BD ( 1) C 2- H 13 42. RY ( 2) C 1 0.56 1.43 0.025 15. BD ( 1) C 2- H 13 62. RY ( 2) C 3 0.66 1.50 0.028 16. BD ( 1) C 3- C 4 25. BD*( 1) C 1- C 2 1.77 0.92 0.036 16. BD ( 1) C 3- C 4 36. BD*( 1) C 4- H 8 0.53 0.95 0.020 16. BD ( 1) C 3- C 4 37. BD*( 1) C 4- H 9 0.53 0.95 0.020 16. BD ( 1) C 3- C 4 38. BD*( 1) C 5- H 6 1.42 0.93 0.032 16. BD ( 1) C 3- C 4 52. RY ( 2) C 2 1.13 1.49 0.037 16. BD ( 1) C 3- C 4 81. RY ( 1) C 5 0.80 1.24 0.028 16. BD ( 1) C 3- C 4 83. RY ( 3) C 5 0.58 1.65 0.028 17. BD ( 1) C 3- H 10 30. BD*( 1) C 2- H 12 2.56 0.90 0.043 17. BD ( 1) C 3- H 10 37. BD*( 1) C 4- H 9 2.97 0.88 0.046 17. BD ( 1) C 3- H 10 51. RY ( 1) C 2 0.60 1.53 0.027 17. BD ( 1) C 3- H 10 72. RY ( 2) C 4 0.66 1.60 0.029 18. BD ( 1) C 3- H 11 31. BD*( 1) C 2- H 13 2.56 0.90 0.043 18. BD ( 1) C 3- H 11 36. BD*( 1) C 4- H 8 2.97 0.88 0.046 18. BD ( 1) C 3- H 11 51. RY ( 1) C 2 0.60 1.53 0.027 18. BD ( 1) C 3- H 11 72. RY ( 2) C 4 0.66 1.60 0.029 19. BD ( 1) C 4- C 5 29. BD*( 1) C 2- C 3 1.77 0.96 0.037 19. BD ( 1) C 4- C 5 61. RY ( 1) C 3 1.05 1.35 0.034 19. BD ( 1) C 4- C 5 92. RY ( 1) O 7 1.15 1.70 0.039 20. BD ( 1) C 4- H 8 34. BD*( 1) C 3- H 11 2.36 0.94 0.042 20. BD ( 1) C 4- H 8 39. BD*( 1) C 5- O 7 1.51 1.09 0.036 20. BD ( 1) C 4- H 8 40. BD*( 2) C 5- O 7 5.48 0.49 0.046 20. BD ( 1) C 4- H 8 62. RY ( 2) C 3 0.80 1.52 0.031 20. BD ( 1) C 4- H 8 84. RY ( 4) C 5 0.61 1.66 0.028 21. BD ( 1) C 4- H 9 33. BD*( 1) C 3- H 10 2.36 0.94 0.042 21. BD ( 1) C 4- H 9 39. BD*( 1) C 5- O 7 1.51 1.09 0.036 21. BD ( 1) C 4- H 9 40. BD*( 2) C 5- O 7 5.48 0.49 0.046 21. BD ( 1) C 4- H 9 62. RY ( 2) C 3 0.80 1.52 0.031 21. BD ( 1) C 4- H 9 84. RY ( 4) C 5 0.61 1.66 0.028 22. BD ( 1) C 5- H 6 32. BD*( 1) C 3- C 4 2.75 0.91 0.045 22. BD ( 1) C 5- H 6 61. RY ( 1) C 3 0.53 1.30 0.023 22. BD ( 1) C 5- H 6 92. RY ( 1) O 7 1.34 1.65 0.042 23. BD ( 1) C 5- O 7 61. RY ( 1) C 3 0.50 1.70 0.026 23. BD ( 1) C 5- O 7 73. RY ( 3) C 4 0.65 1.71 0.030 24. BD ( 2) C 5- O 7 36. BD*( 1) C 4- H 8 1.43 0.80 0.030 24. BD ( 2) C 5- O 7 37. BD*( 1) C 4- H 9 1.43 0.80 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H10O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17516 2. CR ( 1) C 2 1.99999 -10.18505 3. CR ( 1) C 3 1.99999 -10.18435 4. CR ( 1) C 4 1.99999 -10.19907 5. CR ( 1) C 5 2.00000 -10.27705 6. CR ( 1) O 7 2.00000 -19.14897 7. LP ( 1) O 7 1.98354 -0.55768 81(v),35(v),38(v) 8. LP ( 2) O 7 1.88483 -0.26294 38(v),35(v),82(v),85(v) 91(r) 9. BD ( 1) C 1- C 2 1.99031 -0.50764 32(v),63(v) 10. BD ( 1) C 1- H 14 1.99040 -0.45969 29(v),53(v) 11. BD ( 1) C 1- H 15 1.99111 -0.45898 31(v),51(v) 12. BD ( 1) C 1- H 16 1.99111 -0.45898 30(v),51(v) 13. BD ( 1) C 2- C 3 1.98456 -0.50690 35(v),26(v),71(v),41(v) 14. BD ( 1) C 2- H 12 1.98194 -0.45599 28(v),33(v),62(v),42(v) 15. BD ( 1) C 2- H 13 1.98194 -0.45599 27(v),34(v),62(v),42(v) 16. BD ( 1) C 3- C 4 1.98519 -0.52081 25(v),38(v),52(v),81(v) 83(v),36(g),37(g) 17. BD ( 1) C 3- H 10 1.98047 -0.45406 37(v),30(v),72(v),51(v) 18. BD ( 1) C 3- H 11 1.98047 -0.45406 36(v),31(v),72(v),51(v) 19. BD ( 1) C 4- C 5 1.99034 -0.56565 29(v),92(v),61(v) 20. BD ( 1) C 4- H 8 1.96327 -0.47723 40(v),34(v),39(v),62(v) 84(v) 21. BD ( 1) C 4- H 9 1.96327 -0.47723 40(v),33(v),39(v),62(v) 84(v) 22. BD ( 1) C 5- H 6 1.98965 -0.51272 32(v),92(v),61(r) 23. BD ( 1) C 5- O 7 1.99767 -0.91009 73(v),61(r) 24. BD ( 2) C 5- O 7 1.99219 -0.37993 36(v),37(v) ------ non-Lewis ---------------------------------- 25. BD*( 1) C 1- C 2 0.00610 0.39560 26. BD*( 1) C 1- H 14 0.00477 0.46069 27. BD*( 1) C 1- H 15 0.00777 0.45586 28. BD*( 1) C 1- H 16 0.00777 0.45586 29. BD*( 1) C 2- C 3 0.01292 0.39717 30. BD*( 1) C 2- H 12 0.01453 0.45040 31. BD*( 1) C 2- H 13 0.01453 0.45040 32. BD*( 1) C 3- C 4 0.01294 0.39287 33. BD*( 1) C 3- H 10 0.01426 0.45793 34. BD*( 1) C 3- H 11 0.01426 0.45793 35. BD*( 1) C 4- C 5 0.05505 0.39998 36. BD*( 1) C 4- H 8 0.01395 0.42462 37. BD*( 1) C 4- H 9 0.01395 0.42462 38. BD*( 1) C 5- H 6 0.06246 0.40540 39. BD*( 1) C 5- O 7 0.00584 0.61163 40. BD*( 2) C 5- O 7 0.04956 0.01201 41. RY ( 1) C 1 0.00200 0.92544 42. RY ( 2) C 1 0.00133 0.97370 43. RY ( 3) C 1 0.00014 1.73922 44. RY ( 4) C 1 0.00009 0.68379 45. RY ( 5) C 1 0.00001 1.79553 46. RY ( 6) C 1 0.00000 1.79999 47. RY ( 7) C 1 0.00000 3.45208 48. RY ( 8) C 1 0.00000 2.22872 49. RY ( 9) C 1 0.00000 1.87548 50. RY (10) C 1 0.00000 2.16678 51. RY ( 1) C 2 0.00276 1.07794 52. RY ( 2) C 2 0.00183 0.96865 53. RY ( 3) C 2 0.00080 1.05573 54. RY ( 4) C 2 0.00020 1.86761 55. RY ( 5) C 2 0.00016 2.27993 56. RY ( 6) C 2 0.00007 1.56316 57. RY ( 7) C 2 0.00003 1.81178 58. RY ( 8) C 2 0.00000 3.61600 59. RY ( 9) C 2 0.00000 1.92173 60. RY (10) C 2 0.00000 2.09473 61. RY ( 1) C 3 0.00512 0.78613 62. RY ( 2) C 3 0.00349 1.04243 63. RY ( 3) C 3 0.00199 1.00800 64. RY ( 4) C 3 0.00017 1.87626 65. RY ( 5) C 3 0.00017 2.32832 66. RY ( 6) C 3 0.00008 2.21816 67. RY ( 7) C 3 0.00004 1.34289 68. RY ( 8) C 3 0.00001 3.32321 69. RY ( 9) C 3 0.00000 1.97811 70. RY (10) C 3 0.00000 2.50624 71. RY ( 1) C 4 0.00202 0.95815 72. RY ( 2) C 4 0.00172 1.14975 73. RY ( 3) C 4 0.00110 0.80392 74. RY ( 4) C 4 0.00027 1.64491 75. RY ( 5) C 4 0.00016 1.89377 76. RY ( 6) C 4 0.00007 2.25185 77. RY ( 7) C 4 0.00002 2.33841 78. RY ( 8) C 4 0.00001 3.40626 79. RY ( 9) C 4 0.00001 1.75009 80. RY (10) C 4 0.00000 2.04294 81. RY ( 1) C 5 0.01257 0.71730 82. RY ( 2) C 5 0.00483 1.96894 83. RY ( 3) C 5 0.00176 1.13022 84. RY ( 4) C 5 0.00167 1.18687 85. RY ( 5) C 5 0.00017 1.81687 86. RY ( 6) C 5 0.00004 3.20609 87. RY ( 7) C 5 0.00001 1.66815 88. RY ( 8) C 5 0.00001 2.26135 89. RY ( 9) C 5 0.00000 1.60028 90. RY (10) C 5 0.00000 2.10824 91. RY ( 1) H 6 0.00391 0.62072 92. RY ( 1) O 7 0.00304 1.13491 93. RY ( 2) O 7 0.00025 1.60351 94. RY ( 3) O 7 0.00011 1.00672 95. RY ( 4) O 7 0.00003 1.88683 96. RY ( 5) O 7 0.00001 1.97707 97. RY ( 6) O 7 0.00000 2.67802 98. RY ( 7) O 7 0.00000 1.82399 99. RY ( 8) O 7 0.00000 2.92570 100. RY ( 9) O 7 0.00000 1.98425 101. RY (10) O 7 0.00000 1.87071 102. RY ( 1) H 8 0.00152 0.65725 103. RY ( 1) H 9 0.00152 0.65725 104. RY ( 1) H 10 0.00186 0.67650 105. RY ( 1) H 11 0.00186 0.67650 106. RY ( 1) H 12 0.00162 0.67002 107. RY ( 1) H 13 0.00162 0.67002 108. RY ( 1) H 14 0.00077 0.65596 109. RY ( 1) H 15 0.00102 0.66938 110. RY ( 1) H 16 0.00102 0.66938 ------------------------------- Total Lewis 47.62223 ( 99.2130%) Valence non-Lewis 0.31067 ( 0.6472%) Rydberg non-Lewis 0.06710 ( 0.1398%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 7 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.05868022 1 1 0 26 0 2.000 1.095 2 25/31 0.05546218 25 32 0 0 0 0.092 0.058 QPNRT(25/31): D(0)=0.05868022; D(w)=0.05546218; dbmax=0.092; dbrms=0.058 Timing(sec): search=0.36; Gram matrix=0.03; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 3. C 0 1 0 1 0 0 0 0 0 1 1 0 0 0 0 0 4. C 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 0 5. C 0 0 0 1 0 1 2 0 0 0 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 7. O 0 0 0 0 2 0 2 0 0 0 0 0 0 0 0 0 8. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 51.82 2 7.70 ( C 4- C 5), C 5- O 7, C 4, ( O 7) 3 7.53 ( C 5- H 6), C 5- O 7, H 6, ( O 7) 4 2.49 C 4- C 5, ( C 4- H 8), ( C 5- O 7), O 7 5 2.49 C 4- C 5, ( C 4- H 9), ( C 5- O 7), O 7 6 2.04 C 3- C 4, ( C 3- H 11), ( C 4- H 8), H 8 7 2.04 C 3- C 4, ( C 3- H 10), ( C 4- H 9), H 9 8 1.86 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 15 9 1.86 C 1- C 2, ( C 1- H 16), ( C 2- H 12), H 16 10 1.80 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 11 1.73 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 13 12 1.73 C 1- C 2, ( C 1- H 16), ( C 2- H 12), H 12 13 1.62 ( C 3- C 4), C 4- C 5, ( C 5- H 6), C 3 14 1.36 C 3- C 4, ( C 3- H 11), ( C 4- H 8), H 11 15 1.36 C 3- C 4, ( C 3- H 10), ( C 4- H 9), H 10 16 1.34 C 2- C 3, ( C 2- H 12), ( C 3- H 10), H 10 17 1.34 C 2- C 3, ( C 2- H 13), ( C 3- H 11), H 11 18 1.34 C 1- C 2, ( C 1- H 14), ( C 2- C 3), C 3 19 1.25 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 20 1.11 C 2- C 3, ( C 2- H 12), ( C 3- H 10), H 12 21 1.11 C 2- C 3, ( C 2- H 13), ( C 3- H 11), H 13 22 1.03 C 1- C 2, ( C 1- H 14), ( C 2- C 3), H 14 23 1.03 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 24 0.53 C 4- C 5, ( C 4- H 9), ( C 5- O 7), H 9 25 0.53 C 4- C 5, ( C 4- H 8), ( C 5- O 7), H 8 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0125 1.0651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0651 0.0000 1.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0366 --- 1.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0284 --- 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0454 0.0296 1.0315 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.0313 --- 1.0037 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0141 --- 0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0315 0.0950 0.9893 0.0000 0.0000 0.9359 0.9359 c 0.0000 0.0000 1.0037 --- 0.8843 0.0000 0.0000 0.7022 0.7022 i 0.0000 0.0000 0.0279 --- 0.1050 0.0000 0.0000 0.2337 0.2337 5. C t 0.0000 0.0000 0.0000 0.9893 0.0103 0.9085 2.0919 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8843 --- 0.7472 1.3416 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1050 --- 0.1613 0.7503 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9085 0.0753 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7472 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1613 --- 0.0000 0.0000 0.0000 7. O t 0.0000 0.0000 0.0000 0.0000 2.0919 0.0000 1.8975 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3416 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.7503 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.9359 0.0000 0.0000 0.0000 0.0257 0.0000 c 0.0000 0.0000 0.0000 0.7022 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.2337 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9359 0.0000 0.0000 0.0000 0.0000 0.0257 c 0.0000 0.0000 0.0000 0.7022 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2337 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.9416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9763 0.9641 0.9641 c 0.0000 0.0000 0.0000 0.0000 0.7478 0.7420 0.7420 i 0.0000 0.0000 0.0000 0.0000 0.2285 0.2221 0.2221 2. C t 0.0000 0.0000 0.9396 0.9396 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7229 0.7229 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2167 0.2167 0.0000 0.0000 0.0000 3. C t 0.9416 0.9416 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7110 0.7110 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2306 0.2306 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0284 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0284 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0103 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9696 3.2684 0.7012 7.9640 2. C 3.9897 3.5137 0.4760 7.9794 3. C 3.9601 3.4570 0.5031 7.9794 4. C 3.8926 3.2924 0.6002 7.9751 5. C 3.9897 2.9731 1.0166 8.0000 6. H 0.9085 0.7472 0.1613 1.9676 7. O 2.0919 1.3416 0.7503 7.9788 8. H 0.9359 0.7022 0.2337 1.9231 9. H 0.9359 0.7022 0.2337 1.9231 10. H 0.9416 0.7110 0.2306 1.9371 11. H 0.9416 0.7110 0.2306 1.9371 12. H 0.9396 0.7229 0.2167 1.9360 13. H 0.9396 0.7229 0.2167 1.9360 14. H 0.9763 0.7478 0.2285 1.9733 15. H 0.9641 0.7420 0.2221 1.9654 16. H 0.9641 0.7420 0.2221 1.9654 $NRTSTR STR ! Wgt=51.82%; rhoNL=0.37777; D(0)=0.05868 LONE 7 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=7.70%; rhoNL=1.30476; D(0)=0.10895 LONE 4 1 7 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 S 4 8 S 4 9 S 5 6 T 5 7 END END STR ! Wgt=7.53%; rhoNL=1.45385; D(0)=0.11500 LONE 6 1 7 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 S 4 5 S 4 8 S 4 9 T 5 7 END END STR ! Wgt=2.49%; rhoNL=1.71865; D(0)=0.12503 LONE 7 3 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 D 4 5 S 4 9 S 5 6 S 5 7 END END STR ! Wgt=2.49%; rhoNL=1.71865; D(0)=0.12503 LONE 7 3 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 D 4 5 S 4 8 S 5 6 S 5 7 END END STR ! Wgt=2.04%; rhoNL=2.23615; D(0)=0.14261 LONE 7 2 8 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 D 3 4 S 3 10 S 4 5 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=2.04%; rhoNL=2.23615; D(0)=0.14261 LONE 7 2 9 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 D 3 4 S 3 11 S 4 5 S 4 8 S 5 6 D 5 7 END END STR ! Wgt=1.86%; rhoNL=2.24857; D(0)=0.14301 LONE 7 2 15 1 END BOND D 1 2 S 1 14 S 1 16 S 2 3 S 2 12 S 3 4 S 3 10 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=1.86%; rhoNL=2.24857; D(0)=0.14301 LONE 7 2 16 1 END BOND D 1 2 S 1 14 S 1 15 S 2 3 S 2 13 S 3 4 S 3 10 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=1.80%; rhoNL=2.25800; D(0)=0.14331 LONE 4 1 7 2 END BOND S 1 14 S 1 15 S 1 16 D 2 3 S 2 12 S 2 13 S 3 10 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=1.73%; rhoNL=2.24823; D(0)=0.14299 LONE 7 2 13 1 END BOND D 1 2 S 1 14 S 1 16 S 2 3 S 2 12 S 3 4 S 3 10 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=1.73%; rhoNL=2.24823; D(0)=0.14299 LONE 7 2 12 1 END BOND D 1 2 S 1 14 S 1 15 S 2 3 S 2 13 S 3 4 S 3 10 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=1.62%; rhoNL=2.14157; D(0)=0.13956 LONE 3 1 7 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 S 3 10 S 3 11 D 4 5 S 4 8 S 4 9 D 5 7 END END STR ! Wgt=1.36%; rhoNL=2.22479; D(0)=0.14225 LONE 7 2 11 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 D 3 4 S 3 10 S 4 5 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=1.36%; rhoNL=2.22479; D(0)=0.14225 LONE 7 2 10 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 D 3 4 S 3 11 S 4 5 S 4 8 S 5 6 D 5 7 END END STR ! Wgt=1.34%; rhoNL=2.24534; D(0)=0.14290 LONE 7 2 10 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 D 2 3 S 2 13 S 3 4 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=1.34%; rhoNL=2.24534; D(0)=0.14290 LONE 7 2 11 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 D 2 3 S 2 12 S 3 4 S 3 10 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=1.34%; rhoNL=2.08837; D(0)=0.13782 LONE 3 1 7 2 END BOND D 1 2 S 1 15 S 1 16 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=1.25%; rhoNL=2.28897; D(0)=0.14428 LONE 1 1 7 2 END BOND S 1 14 S 1 15 S 1 16 D 2 3 S 2 12 S 2 13 S 3 10 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=1.11%; rhoNL=2.23065; D(0)=0.14243 LONE 7 2 12 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 D 2 3 S 2 13 S 3 4 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=1.11%; rhoNL=2.23065; D(0)=0.14243 LONE 7 2 13 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 D 2 3 S 2 12 S 3 4 S 3 10 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=1.03%; rhoNL=2.32462; D(0)=0.14540 LONE 7 2 14 1 END BOND D 1 2 S 1 15 S 1 16 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 S 4 5 S 4 8 S 4 9 S 5 6 D 5 7 END END STR ! Wgt=1.03%; rhoNL=2.25607; D(0)=0.14324 LONE 5 1 7 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 12 S 2 13 D 3 4 S 3 10 S 3 11 S 4 8 S 4 9 S 5 6 D 5 7 END END $END NBO analysis completed in 0.86 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52995924 words (404.33 MB) Maximum scratch memory used by G16NBO was 27241 words (0.21 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513669/Gau-26880.EUF" Read unf file /scratch/webmo-13362/513669/Gau-26880.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C5H10O pentanal NAtoms= 16 NBasis= 110 NBsUse= 110 ICharg= 0 Multip= 1 NE= 48 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 16 LenBuf= 4000 NRI=1 N= 16 Recovered energy= -271.772732474 dipole= 0.999034277894 -0.033284709204 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C5H10O1\BESSELMAN\10-Aug-2020 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C5H10O pentanal\\0,1\C,0,0.,0.,0.\C,0,0.368573,-1.487051,0.\C,0,-0.8 58831,-2.40647,0.\C,0,-0.495765,-3.891945,0.\C,0,-1.684291,-4.825854,0 .\H,0,-1.425339,-5.910093,0.\O,0,-2.843139,-4.472377,0.\H,0,0.125225,- 4.154986,0.871941\H,0,0.125225,-4.154986,-0.871941\H,0,-1.48617,-2.191 982,0.874527\H,0,-1.48617,-2.191982,-0.874527\H,0,0.991835,-1.709567,- 0.878096\H,0,0.991835,-1.709567,0.878096\H,0,0.894344,0.633277,0.\H,0, -0.593838,0.260393,-0.884545\H,0,-0.593838,0.260393,0.884545\\Version= ES64L-G16RevC.01\State=1-A'\HF=-271.7727325\RMSD=5.759e-09\Dipole=0.99 90343,-0.0332846,0.\Quadrupole=-3.7476374,1.9661721,1.7814653,-2.95271 64,0.,0.\PG=CS [SG(C5H2O1),X(H8)]\\@ The archive entry for this job was punched. BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 1 minutes 9.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 10 10:11:19 2020.