Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114313/Gau-25468.inp" -scrdir="/scratch/webmo-13362/114313/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25469. 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 26-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------- C4H10O n-butanol ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 3 B9 2 A8 1 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 1.5321 B2 1.53342 B3 1.52294 B4 1.42496 B5 0.96913 B6 1.10335 B7 1.10335 B8 1.09823 B9 1.09823 B10 1.09945 B11 1.09945 B12 1.09597 B13 1.09678 B14 1.09678 A1 112.93572 A2 113.18707 A3 108.03779 A4 107.88287 A5 109.75677 A6 109.75677 A7 110.07646 A8 110.07646 A9 109.33947 A10 109.33947 A11 111.38023 A12 111.1555 A13 111.1555 D1 180. D2 180. D3 180. D4 -58.74587 D5 58.74587 D6 -58.54069 D7 58.54069 D8 122.13918 D9 -122.13918 D10 180. D11 -59.8619 D12 59.8619 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 1.532096 3 6 0 1.412196 0.000000 2.129669 4 6 0 1.418877 0.000000 3.652597 5 8 0 2.775727 0.000000 4.087880 6 1 0 2.777358 0.000000 5.057004 7 1 0 0.881761 0.887700 4.027919 8 1 0 0.881761 -0.887700 4.027919 9 1 0 1.969169 -0.879874 1.780813 10 1 0 1.969169 0.879874 1.780813 11 1 0 -0.551879 0.878435 1.896195 12 1 0 -0.551879 -0.878435 1.896195 13 1 0 -1.020543 0.000000 -0.399540 14 1 0 0.513563 0.884586 -0.395827 15 1 0 0.513563 -0.884586 -0.395827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532096 0.000000 3 C 2.555345 1.533424 0.000000 4 C 3.918504 2.551418 1.522943 0.000000 5 O 4.941196 3.773154 2.386170 1.424961 0.000000 6 H 5.769489 4.487615 3.230009 1.953927 0.969125 7 H 4.217777 2.791889 2.161648 1.103345 2.092538 8 H 4.217777 2.791889 2.161648 1.103345 2.092538 9 H 2.796980 2.171098 1.098225 2.140228 2.597551 10 H 2.796980 2.171098 1.098225 2.140228 2.597551 11 H 2.161428 1.099448 2.164197 2.782171 4.080207 12 H 2.161428 1.099448 2.164197 2.782171 4.080207 13 H 1.095965 2.184657 3.509290 4.729755 5.877806 14 H 1.096776 2.182459 2.822794 4.241677 5.099363 15 H 1.096776 2.182459 2.822794 4.241677 5.099363 6 7 8 9 10 6 H 0.000000 7 H 2.332448 0.000000 8 H 2.332448 1.775400 0.000000 9 H 3.487230 3.058801 2.496398 0.000000 10 H 3.487230 2.496398 3.058801 1.759748 0.000000 11 H 4.673990 2.568979 3.117499 3.075816 2.523687 12 H 4.673990 3.117499 2.568979 2.523687 3.075816 13 H 6.648152 4.899914 4.899914 3.803484 3.803484 14 H 5.969977 4.439043 4.779759 3.157510 2.618506 15 H 5.969977 4.779759 4.439043 2.618506 3.157510 11 12 13 14 15 11 H 0.000000 12 H 1.756870 0.000000 13 H 2.502337 2.502337 0.000000 14 H 2.527561 3.081683 1.770871 0.000000 15 H 3.081683 2.527561 1.770871 1.769172 0.000000 Stoichiometry C4H10O Framework group CS[SG(C4H2O),X(H8)] Deg. of freedom 23 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 -2.537345 0.036849 0.000000 2 6 0 -1.169143 -0.652603 0.000000 3 6 0 0.000000 0.339614 0.000000 4 6 0 1.363021 -0.339745 0.000000 5 8 0 2.362329 0.676077 0.000000 6 1 0 3.228516 0.241423 0.000000 7 1 0 1.456488 -0.988300 0.887700 8 1 0 1.456488 -0.988300 -0.887700 9 1 0 -0.060897 0.993993 -0.879874 10 1 0 -0.060897 0.993993 0.879874 11 1 0 -1.092342 -1.309291 0.878435 12 1 0 -1.092342 -1.309291 -0.878435 13 1 0 -3.353394 -0.694727 0.000000 14 1 0 -2.659723 0.673598 0.884586 15 1 0 -2.659723 0.673598 -0.884586 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6886068 1.9645004 1.8598232 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 0.5484671660D+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 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 67 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 28 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 184.4091688752 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 95 RedAO= T EigKep= 5.21D-03 NBF= 67 28 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 67 28 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=15820399. 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) = -233.661081908 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.13686 -10.22525 -10.18105 -10.17400 -10.17235 Alpha occ. eigenvalues -- -1.00825 -0.78835 -0.71386 -0.62053 -0.57637 Alpha occ. eigenvalues -- -0.50101 -0.47548 -0.42748 -0.42387 -0.39467 Alpha occ. eigenvalues -- -0.36166 -0.35089 -0.33246 -0.32435 -0.31619 Alpha occ. eigenvalues -- -0.26111 Alpha virt. eigenvalues -- 0.07797 0.09461 0.12865 0.13145 0.14884 Alpha virt. eigenvalues -- 0.17663 0.18528 0.18688 0.19593 0.20453 Alpha virt. eigenvalues -- 0.20945 0.25081 0.26253 0.28408 0.50853 Alpha virt. eigenvalues -- 0.51880 0.55244 0.55365 0.58306 0.60762 Alpha virt. eigenvalues -- 0.65133 0.67923 0.69962 0.72660 0.78432 Alpha virt. eigenvalues -- 0.80154 0.84313 0.85244 0.87600 0.89196 Alpha virt. eigenvalues -- 0.90904 0.92082 0.92523 0.95658 0.97394 Alpha virt. eigenvalues -- 0.97912 0.98405 1.01221 1.10798 1.23680 Alpha virt. eigenvalues -- 1.33248 1.40662 1.41560 1.46153 1.53421 Alpha virt. eigenvalues -- 1.56303 1.73100 1.74348 1.79463 1.85532 Alpha virt. eigenvalues -- 1.90850 1.92509 1.94956 2.00087 2.02901 Alpha virt. eigenvalues -- 2.05375 2.07598 2.19513 2.26052 2.28643 Alpha virt. eigenvalues -- 2.33021 2.39471 2.44750 2.45178 2.47705 Alpha virt. eigenvalues -- 2.57371 2.64467 2.78284 2.88827 3.76117 Alpha virt. eigenvalues -- 4.13940 4.25977 4.37440 4.52388 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13686 -10.22525 -10.18105 -10.17400 -10.17235 1 1 C 1S 0.00000 -0.00008 0.01198 -0.00262 0.99286 2 2S 0.00000 -0.00021 0.00032 -0.00027 0.04996 3 2PX 0.00002 -0.00003 -0.00006 -0.00011 0.00003 4 2PY 0.00000 -0.00003 0.00008 -0.00003 0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00131 0.00475 0.00020 -0.01727 7 3PX 0.00001 0.00075 0.00200 0.00000 -0.00107 8 3PY 0.00006 0.00008 -0.00095 0.00024 0.00021 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 0.00001 -0.00045 -0.00003 -0.00919 11 4YY -0.00001 -0.00009 -0.00033 0.00002 -0.00909 12 4ZZ 0.00002 -0.00006 -0.00019 -0.00007 -0.00908 13 4XY 0.00000 -0.00002 0.00016 0.00002 0.00007 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 0.00003 -0.00007 0.99288 -0.01501 -0.01225 17 2S 0.00014 -0.00011 0.05011 -0.00104 -0.00084 18 2PX 0.00000 -0.00013 -0.00001 -0.00003 0.00016 19 2PY -0.00001 0.00006 0.00002 -0.00013 -0.00010 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00115 -0.00019 -0.02005 0.00523 0.00452 22 3PX -0.00055 0.00069 -0.00015 0.00184 -0.00207 23 3PY -0.00027 -0.00065 -0.00124 0.00155 0.00095 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00006 -0.00899 -0.00014 -0.00023 26 4YY 0.00004 -0.00003 -0.00891 -0.00016 -0.00010 27 4ZZ 0.00005 -0.00006 -0.00879 0.00003 0.00001 28 4XY -0.00003 0.00002 -0.00003 -0.00017 0.00011 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00002 0.00208 0.01478 0.99292 0.00238 32 2S -0.00002 -0.00024 0.00040 0.05030 0.00001 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-0.00006 84 10 H 1S -0.00015 -0.00019 0.00002 -0.00002 0.00000 85 2S 0.00075 -0.00002 0.00042 0.00248 -0.00006 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 -0.00001 -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 0.00000 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 71 72 73 74 75 71 4YY 0.00391 72 4ZZ -0.00001 0.00038 73 4XY 0.00000 0.00000 0.00220 74 4XZ 0.00000 0.00000 0.00000 0.00025 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 76 6 H 1S 0.00250 -0.00056 0.00520 0.00000 0.00000 77 2S 0.00247 -0.00008 0.00055 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00003 0.00002 0.00001 79 2S -0.00050 0.00000 0.00005 0.00010 -0.00008 80 8 H 1S 0.00000 0.00000 0.00003 0.00002 0.00001 81 2S -0.00050 0.00000 0.00005 0.00010 -0.00008 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00002 0.00001 0.00000 -0.00001 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00001 0.00000 -0.00001 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 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 76 77 78 79 80 76 6 H 1S 0.19948 77 2S 0.06779 0.06871 78 7 H 1S -0.00002 -0.00036 0.22086 79 2S -0.00088 -0.00276 0.12565 0.19642 80 8 H 1S -0.00002 -0.00036 -0.00067 -0.01107 0.22086 81 2S -0.00088 -0.00276 -0.01107 -0.03841 0.12565 82 9 H 1S 0.00000 0.00001 0.00000 0.00043 -0.00001 83 2S -0.00001 -0.00012 0.00049 0.00592 -0.00103 84 10 H 1S 0.00000 0.00001 -0.00001 -0.00081 0.00000 85 2S -0.00001 -0.00012 -0.00103 -0.00639 0.00049 86 11 H 1S 0.00000 0.00000 0.00000 0.00038 0.00000 87 2S 0.00000 0.00000 0.00043 0.00468 -0.00003 88 12 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 89 2S 0.00000 0.00000 -0.00003 -0.00062 0.00043 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 0.00001 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 81 82 83 84 85 81 2S 0.19642 82 9 H 1S -0.00081 0.21375 83 2S -0.00639 0.11123 0.15967 84 10 H 1S 0.00043 -0.00048 -0.00739 0.21375 85 2S 0.00592 -0.00739 -0.02374 0.11123 0.15967 86 11 H 1S -0.00001 0.00000 0.00040 -0.00001 -0.00063 87 2S -0.00062 0.00043 0.00493 -0.00068 -0.00410 88 12 H 1S 0.00038 -0.00001 -0.00063 0.00000 0.00040 89 2S 0.00468 -0.00068 -0.00410 0.00043 0.00493 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00001 -0.00001 0.00001 -0.00001 92 14 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00034 93 2S 0.00000 -0.00002 -0.00033 0.00038 0.00379 94 15 H 1S 0.00000 0.00000 0.00034 0.00000 -0.00001 95 2S 0.00001 0.00038 0.00379 -0.00002 -0.00033 86 87 88 89 90 86 11 H 1S 0.21502 87 2S 0.11624 0.16541 88 12 H 1S -0.00050 -0.00792 0.21502 89 2S -0.00792 -0.02459 0.11624 0.16541 90 13 H 1S -0.00001 -0.00046 -0.00001 -0.00046 0.21207 91 2S -0.00044 -0.00180 -0.00044 -0.00180 0.11001 92 14 H 1S -0.00001 -0.00058 0.00000 0.00037 -0.00043 93 2S -0.00061 -0.00334 0.00041 0.00446 -0.00644 94 15 H 1S 0.00000 0.00037 -0.00001 -0.00058 -0.00043 95 2S 0.00041 0.00446 -0.00061 -0.00334 -0.00644 91 92 93 94 95 91 2S 0.14600 92 14 H 1S -0.00645 0.21170 93 2S -0.01788 0.10916 0.14558 94 15 H 1S -0.00645 -0.00043 -0.00659 0.21170 95 2S -0.01788 -0.00659 -0.01888 0.10916 0.14558 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67733 3 2PX 0.69679 4 2PY 0.70852 5 2PZ 0.71468 6 3S 0.63488 7 3PX 0.29744 8 3PY 0.33491 9 3PZ 0.35567 10 4XX -0.00045 11 4YY -0.00055 12 4ZZ 0.00492 13 4XY 0.00990 14 4XZ 0.00240 15 4YZ 0.01136 16 2 C 1S 1.99208 17 2S 0.67910 18 2PX 0.68722 19 2PY 0.69738 20 2PZ 0.71574 21 3S 0.59540 22 3PX 0.24711 23 3PY 0.28971 24 3PZ 0.32659 25 4XX -0.00329 26 4YY -0.00287 27 4ZZ 0.00485 28 4XY 0.00891 29 4XZ 0.00341 30 4YZ 0.01441 31 3 C 1S 1.99209 32 2S 0.68193 33 2PX 0.69273 34 2PY 0.69761 35 2PZ 0.72181 36 3S 0.59464 37 3PX 0.21800 38 3PY 0.27984 39 3PZ 0.34993 40 4XX -0.00387 41 4YY -0.00311 42 4ZZ 0.00552 43 4XY 0.00834 44 4XZ 0.00335 45 4YZ 0.01424 46 4 C 1S 1.99199 47 2S 0.69186 48 2PX 0.64907 49 2PY 0.65396 50 2PZ 0.73549 51 3S 0.51847 52 3PX 0.21332 53 3PY 0.22369 54 3PZ 0.30052 55 4XX -0.00075 56 4YY 0.00081 57 4ZZ 0.00426 58 4XY 0.01713 59 4XZ 0.00685 60 4YZ 0.02093 61 5 O 1S 1.99246 62 2S 0.89948 63 2PX 0.81331 64 2PY 0.94625 65 2PZ 1.15956 66 3S 0.99109 67 3PX 0.42903 68 3PY 0.58844 69 3PZ 0.77476 70 4XX 0.02480 71 4YY -0.00123 72 4ZZ -0.01423 73 4XY 0.01214 74 4XZ 0.00103 75 4YZ 0.00323 76 6 H 1S 0.48190 77 2S 0.12857 78 7 H 1S 0.53829 79 2S 0.34737 80 8 H 1S 0.53829 81 2S 0.34737 82 9 H 1S 0.52896 83 2S 0.32786 84 10 H 1S 0.52896 85 2S 0.32786 86 11 H 1S 0.53126 87 2S 0.33770 88 12 H 1S 0.53126 89 2S 0.33770 90 13 H 1S 0.52717 91 2S 0.33110 92 14 H 1S 0.52674 93 2S 0.32934 94 15 H 1S 0.52674 95 2S 0.32934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.053860 0.376456 -0.040149 0.003405 -0.000040 0.000003 2 C 0.376456 4.969616 0.359444 -0.032480 0.002378 -0.000287 3 C -0.040149 0.359444 5.026318 0.381363 -0.049928 0.006625 4 C 0.003405 -0.032480 0.381363 4.806860 0.249530 -0.021352 5 O -0.000040 0.002378 -0.049928 0.249530 8.258773 0.229990 6 H 0.000003 -0.000287 0.006625 -0.021352 0.229990 0.403771 7 H -0.000073 -0.000627 -0.042642 0.361175 -0.038970 -0.004016 8 H -0.000073 -0.000627 -0.042642 0.361175 -0.038970 -0.004016 9 H -0.003299 -0.035796 0.369287 -0.036908 0.003699 -0.000123 10 H -0.003299 -0.035796 0.369287 -0.036908 0.003699 -0.000123 11 H -0.038218 0.375816 -0.039693 -0.004080 -0.000015 0.000003 12 H -0.038218 0.375816 -0.039693 -0.004080 -0.000015 0.000003 13 H 0.372454 -0.028287 0.003947 -0.000132 0.000000 0.000000 14 H 0.378423 -0.034939 -0.004233 0.000023 0.000000 0.000000 15 H 0.378423 -0.034939 -0.004233 0.000023 0.000000 0.000000 7 8 9 10 11 12 1 C -0.000073 -0.000073 -0.003299 -0.003299 -0.038218 -0.038218 2 C -0.000627 -0.000627 -0.035796 -0.035796 0.375816 0.375816 3 C -0.042642 -0.042642 0.369287 0.369287 -0.039693 -0.039693 4 C 0.361175 0.361175 -0.036908 -0.036908 -0.004080 -0.004080 5 O -0.038970 -0.038970 0.003699 0.003699 -0.000015 -0.000015 6 H -0.004016 -0.004016 -0.000123 -0.000123 0.000003 0.000003 7 H 0.668592 -0.061223 0.006841 -0.008244 0.005492 -0.000658 8 H -0.061223 0.668592 -0.008244 0.006841 -0.000658 0.005492 9 H 0.006841 -0.008244 0.595889 -0.039002 0.005756 -0.005416 10 H -0.008244 0.006841 -0.039002 0.595889 -0.005416 0.005756 11 H 0.005492 -0.000658 0.005756 -0.005416 0.612903 -0.040926 12 H -0.000658 0.005492 -0.005416 0.005756 -0.040926 0.612903 13 H 0.000005 0.000005 -0.000011 -0.000011 -0.002713 -0.002713 14 H 0.000006 0.000005 -0.000360 0.004510 -0.004534 0.005244 15 H 0.000005 0.000006 0.004510 -0.000360 0.005244 -0.004534 13 14 15 1 C 0.372454 0.378423 0.378423 2 C -0.028287 -0.034939 -0.034939 3 C 0.003947 -0.004233 -0.004233 4 C -0.000132 0.000023 0.000023 5 O 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000005 0.000006 0.000005 8 H 0.000005 0.000005 0.000006 9 H -0.000011 -0.000360 0.004510 10 H -0.000011 0.004510 -0.000360 11 H -0.002713 -0.004534 0.005244 12 H -0.002713 0.005244 -0.004534 13 H 0.578107 -0.031192 -0.031192 14 H -0.031192 0.575608 -0.032482 15 H -0.031192 -0.032482 0.575608 Mulliken charges: 1 1 C -0.439656 2 C -0.255748 3 C -0.253058 4 C -0.027612 5 O -0.620129 6 H 0.389523 7 H 0.114339 8 H 0.114339 9 H 0.143177 10 H 0.143177 11 H 0.131037 12 H 0.131037 13 H 0.141734 14 H 0.143921 15 H 0.143921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010081 2 C 0.006326 3 C 0.033296 4 C 0.201065 5 O -0.230606 Electronic spatial extent (au): = 670.7153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3055 Y= -1.4920 Z= 0.0000 Tot= 1.5229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9403 YY= -34.6692 ZZ= -32.9368 XY= -3.4469 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2418 YY= -2.4871 ZZ= -0.7547 XY= -3.4469 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.8790 YYY= 1.5482 ZZZ= 0.0000 XYY= 0.0280 XXY= -7.1563 XXZ= 0.0000 XZZ= 2.8553 YZZ= 0.8685 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.5693 YYYY= -111.7679 ZZZZ= -59.9202 XXXY= -35.9787 XXXZ= 0.0000 YYYX= -29.4740 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -140.6284 XXZZ= -127.0731 YYZZ= -26.7757 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.0762 N-N= 1.844091688752D+02 E-N=-9.122491752157D+02 KE= 2.314405692205D+02 Symmetry A' KE= 2.188931533611D+02 Symmetry A" KE= 1.254741585936D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.136860 29.028962 2 O -10.225248 15.887317 3 O -10.181049 15.885294 4 O -10.174004 15.884307 5 O -10.172349 15.882706 6 O -1.008253 2.500252 7 O -0.788355 1.364055 8 O -0.713865 1.471696 9 O -0.620529 1.521078 10 O -0.576374 1.223273 11 O -0.501009 1.651016 12 O -0.475478 0.902284 13 O -0.427479 1.034870 14 O -0.423873 1.237181 15 O -0.394669 1.270802 16 O -0.361664 1.138848 17 O -0.350892 1.687855 18 O -0.332460 1.236098 19 O -0.324345 1.068621 20 O -0.316190 1.714683 21 O -0.261114 2.129086 22 V 0.077972 1.203365 23 V 0.094607 0.923446 24 V 0.128646 1.152958 25 V 0.131451 0.871537 26 V 0.148843 0.929103 27 V 0.176629 1.113650 28 V 0.185278 0.977284 29 V 0.186877 1.218950 30 V 0.195929 0.932888 31 V 0.204531 1.517813 32 V 0.209453 1.041406 33 V 0.250812 1.580453 34 V 0.262531 1.619474 35 V 0.284081 1.888131 36 V 0.508529 1.734593 37 V 0.518801 2.081788 38 V 0.552444 1.595352 39 V 0.553646 1.792972 40 V 0.583061 1.703425 41 V 0.607624 2.191448 42 V 0.651328 2.726787 43 V 0.679226 2.088844 44 V 0.699621 2.622723 45 V 0.726598 2.404890 46 V 0.784317 2.274915 47 V 0.801537 2.757043 48 V 0.843129 2.606422 49 V 0.852445 2.872416 50 V 0.875998 2.599688 51 V 0.891962 2.615853 52 V 0.909044 2.536154 53 V 0.920815 2.495788 54 V 0.925234 2.691227 55 V 0.956576 2.700601 56 V 0.973942 2.874675 57 V 0.979117 2.456667 58 V 0.984052 2.641361 59 V 1.012213 2.724910 60 V 1.107976 2.465662 61 V 1.236801 2.815368 62 V 1.332484 2.548404 63 V 1.406619 2.523344 64 V 1.415595 2.479338 65 V 1.461532 2.659967 66 V 1.534212 2.538240 67 V 1.563028 2.746545 68 V 1.731002 2.932440 69 V 1.743480 2.812119 70 V 1.794631 2.916321 71 V 1.855317 2.945218 72 V 1.908501 3.359314 73 V 1.925088 3.121033 74 V 1.949559 3.320804 75 V 2.000874 3.404067 76 V 2.029008 3.269914 77 V 2.053754 3.351205 78 V 2.075982 3.746849 79 V 2.195127 3.499723 80 V 2.260516 3.592148 81 V 2.286426 3.658635 82 V 2.330214 3.632975 83 V 2.394711 3.742794 84 V 2.447501 3.758620 85 V 2.451775 3.778237 86 V 2.477047 3.855367 87 V 2.573714 4.180244 88 V 2.644671 4.262858 89 V 2.782839 4.325593 90 V 2.888270 4.573888 91 V 3.761173 10.350459 92 V 4.139400 10.188751 93 V 4.259773 10.287987 94 V 4.374400 10.302568 95 V 4.523884 10.409102 Total kinetic energy from orbitals= 2.314405692205D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114313/Gau-25469.EIn" output file "/scratch/webmo-13362/114313/Gau-25469.EOu" message file "/scratch/webmo-13362/114313/Gau-25469.EMs" fchk file "/scratch/webmo-13362/114313/Gau-25469.EFC" mat. el file "/scratch/webmo-13362/114313/Gau-25469.EUF" Writing Wrt12E file "/scratch/webmo-13362/114313/Gau-25469.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 4560 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: C4H10O n-butanol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.17233 2 C 1 s Val( 2s) 1.10633 -0.17853 3 C 1 s Ryd( 3s) 0.00029 1.27202 4 C 1 s Ryd( 4s) 0.00003 4.25574 5 C 1 px Val( 2p) 1.11382 -0.05184 6 C 1 px Ryd( 3p) 0.00118 0.61417 7 C 1 py Val( 2p) 1.20616 -0.06705 8 C 1 py Ryd( 3p) 0.00142 0.65791 9 C 1 pz Val( 2p) 1.23803 -0.07308 10 C 1 pz Ryd( 3p) 0.00108 0.65387 11 C 1 dxy Ryd( 3d) 0.00116 2.18961 12 C 1 dxz Ryd( 3d) 0.00015 1.83272 13 C 1 dyz Ryd( 3d) 0.00155 2.17095 14 C 1 dx2y2 Ryd( 3d) 0.00042 1.94860 15 C 1 dz2 Ryd( 3d) 0.00092 2.08607 16 C 2 s Cor( 1s) 2.00000 -10.18102 17 C 2 s Val( 2s) 1.04117 -0.15788 18 C 2 s Ryd( 3s) 0.00073 1.37579 19 C 2 s Ryd( 4s) 0.00004 4.32788 20 C 2 px Val( 2p) 1.03484 -0.03905 21 C 2 px Ryd( 3p) 0.00156 0.68113 22 C 2 py Val( 2p) 1.13968 -0.05555 23 C 2 py Ryd( 3p) 0.00095 0.63554 24 C 2 pz Val( 2p) 1.23424 -0.07290 25 C 2 pz Ryd( 3p) 0.00261 0.80874 26 C 2 dxy Ryd( 3d) 0.00077 2.25750 27 C 2 dxz Ryd( 3d) 0.00023 1.87732 28 C 2 dyz Ryd( 3d) 0.00176 2.19546 29 C 2 dx2y2 Ryd( 3d) 0.00058 2.01522 30 C 2 dz2 Ryd( 3d) 0.00077 2.10999 31 C 3 s Cor( 1s) 2.00000 -10.17398 32 C 3 s Val( 2s) 1.04964 -0.15648 33 C 3 s Ryd( 3s) 0.00103 1.37913 34 C 3 s Ryd( 4s) 0.00005 4.33012 35 C 3 px Val( 2p) 1.03141 -0.03814 36 C 3 px Ryd( 3p) 0.00296 0.71985 37 C 3 py Val( 2p) 1.14368 -0.05337 38 C 3 py Ryd( 3p) 0.00169 0.66478 39 C 3 pz Val( 2p) 1.24514 -0.07175 40 C 3 pz Ryd( 3p) 0.00292 0.82493 41 C 3 dxy Ryd( 3d) 0.00079 2.25967 42 C 3 dxz Ryd( 3d) 0.00020 1.88446 43 C 3 dyz Ryd( 3d) 0.00175 2.20063 44 C 3 dx2y2 Ryd( 3d) 0.00053 2.01665 45 C 3 dz2 Ryd( 3d) 0.00081 2.11970 46 C 4 s Cor( 1s) 2.00000 -10.22523 47 C 4 s Val( 2s) 1.02420 -0.17183 48 C 4 s Ryd( 3s) 0.00261 1.25443 49 C 4 s Ryd( 4s) 0.00007 4.28897 50 C 4 px Val( 2p) 0.87917 -0.04167 51 C 4 px Ryd( 3p) 0.00120 0.62120 52 C 4 py Val( 2p) 0.96158 -0.04549 53 C 4 py Ryd( 3p) 0.00278 0.63744 54 C 4 pz Val( 2p) 1.20690 -0.07611 55 C 4 pz Ryd( 3p) 0.00158 0.76530 56 C 4 dxy Ryd( 3d) 0.00158 2.26373 57 C 4 dxz Ryd( 3d) 0.00078 1.88007 58 C 4 dyz Ryd( 3d) 0.00247 2.18110 59 C 4 dx2y2 Ryd( 3d) 0.00111 2.07251 60 C 4 dz2 Ryd( 3d) 0.00097 2.13221 61 O 5 s Cor( 1s) 2.00000 -19.13683 62 O 5 s Val( 2s) 1.69394 -0.71573 63 O 5 s Ryd( 3s) 0.00126 1.63330 64 O 5 s Ryd( 4s) 0.00003 3.64076 65 O 5 px Val( 2p) 1.41849 -0.24943 66 O 5 px Ryd( 3p) 0.00213 1.23269 67 O 5 py Val( 2p) 1.66722 -0.27759 68 O 5 py Ryd( 3p) 0.00095 1.09096 69 O 5 pz Val( 2p) 1.96111 -0.27817 70 O 5 pz Ryd( 3p) 0.00191 1.03769 71 O 5 dxy Ryd( 3d) 0.00273 2.46331 72 O 5 dxz Ryd( 3d) 0.00008 1.86819 73 O 5 dyz Ryd( 3d) 0.00201 1.91085 74 O 5 dx2y2 Ryd( 3d) 0.00164 2.01164 75 O 5 dz2 Ryd( 3d) 0.00184 2.14202 76 H 6 s Val( 1s) 0.52735 0.14913 77 H 6 s Ryd( 2s) 0.00165 0.65320 78 H 7 s Val( 1s) 0.80849 0.08092 79 H 7 s Ryd( 2s) 0.00208 0.65853 80 H 8 s Val( 1s) 0.80849 0.08092 81 H 8 s Ryd( 2s) 0.00208 0.65853 82 H 9 s Val( 1s) 0.76281 0.11164 83 H 9 s Ryd( 2s) 0.00214 0.68310 84 H 10 s Val( 1s) 0.76281 0.11164 85 H 10 s Ryd( 2s) 0.00214 0.68310 86 H 11 s Val( 1s) 0.77172 0.10287 87 H 11 s Ryd( 2s) 0.00171 0.67537 88 H 12 s Val( 1s) 0.77172 0.10287 89 H 12 s Ryd( 2s) 0.00171 0.67537 90 H 13 s Val( 1s) 0.76689 0.10673 91 H 13 s Ryd( 2s) 0.00079 0.65978 92 H 14 s Val( 1s) 0.77299 0.10340 93 H 14 s Ryd( 2s) 0.00104 0.67285 94 H 15 s Val( 1s) 0.77299 0.10340 95 H 15 s Ryd( 2s) 0.00104 0.67285 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67253 2.00000 4.66434 0.00819 6.67253 C 2 -0.45991 2.00000 4.44992 0.00999 6.45991 C 3 -0.48259 2.00000 4.46986 0.01273 6.48259 C 4 -0.08699 2.00000 4.07185 0.01515 6.08699 O 5 -0.75533 2.00000 6.74076 0.01457 8.75533 H 6 0.47100 0.00000 0.52735 0.00165 0.52900 H 7 0.18943 0.00000 0.80849 0.00208 0.81057 H 8 0.18943 0.00000 0.80849 0.00208 0.81057 H 9 0.23505 0.00000 0.76281 0.00214 0.76495 H 10 0.23505 0.00000 0.76281 0.00214 0.76495 H 11 0.22657 0.00000 0.77172 0.00171 0.77343 H 12 0.22657 0.00000 0.77172 0.00171 0.77343 H 13 0.23232 0.00000 0.76689 0.00079 0.76768 H 14 0.22597 0.00000 0.77299 0.00104 0.77403 H 15 0.22597 0.00000 0.77299 0.00104 0.77403 ==================================================================== * Total * 0.00000 9.99999 31.92299 0.07702 42.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 31.92299 ( 99.7593% of 32) Natural Minimal Basis 41.92298 ( 99.8166% of 42) Natural Rydberg Basis 0.07702 ( 0.1834% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 3 [core]2s( 1.05)2p( 3.42)3p( 0.01) C 4 [core]2s( 1.02)2p( 3.05)3p( 0.01)3d( 0.01) O 5 [core]2s( 1.69)2p( 5.05)3d( 0.01) H 6 1s( 0.53) H 7 1s( 0.81) H 8 1s( 0.81) H 9 1s( 0.76) H 10 1s( 0.76) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.77) H 14 1s( 0.77) H 15 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 41.76600 0.23400 5 14 0 2 0 0 2 2 1.49 41.76600 0.23400 5 14 0 2 0 0 3 2 1.46 41.24290 0.75710 5 13 0 3 0 1 4 2 1.90 41.76600 0.23400 5 14 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 31.76601 ( 99.269% of 32) ================== ============================= Total Lewis 41.76600 ( 99.443% of 42) ----------------------------------------------------- Valence non-Lewis 0.18847 ( 0.449% of 42) Rydberg non-Lewis 0.04553 ( 0.108% of 42) ================== ============================= Total non-Lewis 0.23400 ( 0.557% of 42) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 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) O 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. (1.98276) LP ( 1) O 5 s( 50.97%)p 0.96( 48.97%)d 0.00( 0.07%) 0.0000 0.7138 0.0132 -0.0007 -0.0766 0.0052 0.6955 -0.0054 0.0000 0.0000 0.0057 0.0000 0.0000 0.0239 0.0070 7. (1.96349) LP ( 2) O 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0136 0.0000 0.0054 -0.0316 0.0000 0.0000 8. (1.99013) BD ( 1) C 1- C 2 ( 49.51%) 0.7036* C 1 s( 28.74%)p 2.48( 71.21%)d 0.00( 0.05%) 0.0000 0.5360 -0.0107 -0.0028 0.7528 0.0018 -0.3810 -0.0125 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0117 -0.0112 ( 50.49%) 0.7106* C 2 s( 27.38%)p 2.65( 72.57%)d 0.00( 0.05%) 0.0000 0.5231 -0.0141 -0.0014 -0.7580 -0.0118 0.3886 -0.0080 0.0000 0.0000 -0.0159 0.0000 0.0000 0.0101 -0.0111 9. (1.99058) BD ( 1) C 1- H 13 ( 61.63%) 0.7850* C 1 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0011 0.0009 -0.6446 -0.0037 -0.5868 0.0124 0.0000 0.0000 0.0254 0.0000 0.0000 0.0018 -0.0149 ( 38.37%) 0.6195* H 13 s(100.00%) 1.0000 0.0004 10. (1.99123) BD ( 1) C 1- H 14 ( 61.42%) 0.7837* C 1 s( 23.67%)p 3.22( 76.24%)d 0.00( 0.09%) 0.0000 0.4865 0.0040 0.0008 -0.0907 -0.0144 0.5045 0.0011 0.7067 -0.0048 -0.0029 -0.0037 0.0242 -0.0081 0.0143 ( 38.58%) 0.6211* H 14 s(100.00%) 1.0000 0.0013 11. (1.99123) BD ( 1) C 1- H 15 ( 61.42%) 0.7837* C 1 s( 23.67%)p 3.22( 76.24%)d 0.00( 0.09%) 0.0000 0.4865 0.0040 0.0008 -0.0907 -0.0144 0.5045 0.0011 -0.7067 0.0048 -0.0029 0.0037 -0.0242 -0.0081 0.0143 ( 38.58%) 0.6211* H 15 s(100.00%) 1.0000 0.0013 12. (1.98255) BD ( 1) C 2- C 3 ( 49.94%) 0.7067* C 2 s( 27.49%)p 2.64( 72.46%)d 0.00( 0.05%) 0.0000 0.5243 -0.0069 -0.0017 0.6459 0.0019 0.5544 0.0027 0.0000 0.0000 0.0192 0.0000 0.0000 0.0029 -0.0115 ( 50.06%) 0.7075* C 3 s( 27.66%)p 2.61( 72.29%)d 0.00( 0.05%) 0.0000 0.5258 -0.0104 -0.0019 -0.6459 -0.0063 -0.5529 -0.0017 0.0000 0.0000 0.0190 0.0000 0.0000 0.0003 -0.0114 13. (1.98201) BD ( 1) C 2- H 11 ( 61.52%) 0.7843* C 2 s( 22.58%)p 3.43( 77.33%)d 0.00( 0.09%) 0.0000 0.4751 0.0092 0.0013 0.0610 -0.0044 -0.5198 -0.0055 0.7066 -0.0125 -0.0022 0.0032 -0.0248 -0.0085 0.0141 ( 38.48%) 0.6203* H 11 s(100.00%) 1.0000 0.0028 14. (1.98201) BD ( 1) C 2- H 12 ( 61.52%) 0.7843* C 2 s( 22.58%)p 3.43( 77.33%)d 0.00( 0.09%) 0.0000 0.4751 0.0092 0.0013 0.0610 -0.0044 -0.5198 -0.0055 -0.7066 0.0125 -0.0022 -0.0032 0.0248 -0.0085 0.0141 ( 38.48%) 0.6203* H 12 s(100.00%) 1.0000 0.0028 15. (1.98552) BD ( 1) C 3- C 4 ( 50.47%) 0.7104* C 3 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.06%) 0.0000 0.5185 -0.0140 -0.0013 0.7586 0.0146 -0.3933 0.0073 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0116 -0.0119 ( 49.53%) 0.7038* C 4 s( 29.43%)p 2.40( 70.51%)d 0.00( 0.06%) 0.0000 0.5424 -0.0079 -0.0029 -0.7459 0.0094 0.3855 0.0072 0.0000 0.0000 -0.0189 0.0000 0.0000 0.0108 -0.0096 16. (1.98010) BD ( 1) C 3- H 9 ( 61.96%) 0.7871* C 3 s( 22.74%)p 3.39( 77.18%)d 0.00( 0.09%) 0.0000 0.4767 0.0096 0.0015 -0.0565 0.0019 0.5188 0.0063 -0.7065 0.0155 -0.0012 0.0018 -0.0244 -0.0074 0.0144 ( 38.04%) 0.6168* H 9 s(100.00%) 1.0000 0.0036 17. (1.98010) BD ( 1) C 3- H 10 ( 61.96%) 0.7871* C 3 s( 22.74%)p 3.39( 77.18%)d 0.00( 0.09%) 0.0000 0.4767 0.0096 0.0015 -0.0565 0.0019 0.5188 0.0063 0.7065 -0.0155 -0.0012 -0.0018 0.0244 -0.0074 0.0144 ( 38.04%) 0.6168* H 10 s(100.00%) 1.0000 0.0036 18. (1.99536) BD ( 1) C 4- O 5 ( 33.12%) 0.5755* C 4 s( 20.54%)p 3.86( 79.28%)d 0.01( 0.18%) 0.0000 0.4511 -0.0437 0.0027 0.6450 0.0269 0.6125 0.0285 0.0000 0.0000 0.0367 0.0000 0.0000 0.0027 -0.0218 ( 66.88%) 0.8178* O 5 s( 29.61%)p 2.37( 70.25%)d 0.00( 0.14%) 0.0000 0.5441 -0.0094 0.0033 -0.5643 -0.0063 -0.6197 0.0005 0.0000 0.0000 0.0240 0.0000 0.0000 -0.0149 -0.0250 19. (1.98960) BD ( 1) C 4- H 7 ( 60.22%) 0.7760* C 4 s( 25.08%)p 2.98( 74.82%)d 0.00( 0.10%) 0.0000 0.5006 0.0146 0.0006 0.1127 0.0073 -0.4859 0.0029 0.7065 -0.0113 -0.0044 0.0026 -0.0263 -0.0089 0.0153 ( 39.78%) 0.6307* H 7 s(100.00%) 1.0000 0.0058 20. (1.98960) BD ( 1) C 4- H 8 ( 60.22%) 0.7760* C 4 s( 25.08%)p 2.98( 74.82%)d 0.00( 0.10%) 0.0000 0.5006 0.0146 0.0006 0.1127 0.0073 -0.4859 0.0029 -0.7065 0.0113 -0.0044 -0.0026 0.0263 -0.0089 0.0153 ( 39.78%) 0.6307* H 8 s(100.00%) 1.0000 0.0058 21. (1.98977) BD ( 1) O 5- H 6 ( 73.68%) 0.8584* O 5 s( 19.41%)p 4.14( 80.39%)d 0.01( 0.19%) 0.0000 0.4402 -0.0189 -0.0021 0.8201 0.0315 -0.3608 0.0148 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0053 -0.0246 ( 26.32%) 0.5130* H 6 s(100.00%) 1.0000 -0.0027 ---------------- non-Lewis ---------------------------------------------------- 22. (0.00594) BD*( 1) C 1- C 2 ( 50.49%) 0.7106* C 1 s( 28.74%)p 2.48( 71.21%)d 0.00( 0.05%) 0.0000 0.5360 -0.0107 -0.0028 0.7528 0.0018 -0.3810 -0.0125 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0117 -0.0112 ( 49.51%) -0.7036* C 2 s( 27.38%)p 2.65( 72.57%)d 0.00( 0.05%) 0.0000 0.5231 -0.0141 -0.0014 -0.7580 -0.0118 0.3886 -0.0080 0.0000 0.0000 -0.0159 0.0000 0.0000 0.0101 -0.0111 23. (0.00488) BD*( 1) C 1- H 13 ( 38.37%) 0.6195* C 1 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0011 -0.0009 0.6446 0.0037 0.5868 -0.0124 0.0000 0.0000 -0.0254 0.0000 0.0000 -0.0018 0.0149 ( 61.63%) -0.7850* H 13 s(100.00%) -1.0000 -0.0004 24. (0.00786) BD*( 1) C 1- H 14 ( 38.58%) 0.6211* C 1 s( 23.67%)p 3.22( 76.24%)d 0.00( 0.09%) 0.0000 -0.4865 -0.0040 -0.0008 0.0907 0.0144 -0.5045 -0.0011 -0.7067 0.0048 0.0029 0.0037 -0.0242 0.0081 -0.0143 ( 61.42%) -0.7837* H 14 s(100.00%) -1.0000 -0.0013 25. (0.00786) BD*( 1) C 1- H 15 ( 38.58%) 0.6211* C 1 s( 23.67%)p 3.22( 76.24%)d 0.00( 0.09%) 0.0000 -0.4865 -0.0040 -0.0008 0.0907 0.0144 -0.5045 -0.0011 0.7067 -0.0048 0.0029 -0.0037 0.0242 0.0081 -0.0143 ( 61.42%) -0.7837* H 15 s(100.00%) -1.0000 -0.0013 26. (0.01227) BD*( 1) C 2- C 3 ( 50.06%) 0.7075* C 2 s( 27.49%)p 2.64( 72.46%)d 0.00( 0.05%) 0.0000 -0.5243 0.0069 0.0017 -0.6459 -0.0019 -0.5544 -0.0027 0.0000 0.0000 -0.0192 0.0000 0.0000 -0.0029 0.0115 ( 49.94%) -0.7067* C 3 s( 27.66%)p 2.61( 72.29%)d 0.00( 0.05%) 0.0000 -0.5258 0.0104 0.0019 0.6459 0.0063 0.5529 0.0017 0.0000 0.0000 -0.0190 0.0000 0.0000 -0.0003 0.0114 27. (0.01464) BD*( 1) C 2- H 11 ( 38.48%) 0.6203* C 2 s( 22.58%)p 3.43( 77.33%)d 0.00( 0.09%) 0.0000 -0.4751 -0.0092 -0.0013 -0.0610 0.0044 0.5198 0.0055 -0.7066 0.0125 0.0022 -0.0032 0.0248 0.0085 -0.0141 ( 61.52%) -0.7843* H 11 s(100.00%) -1.0000 -0.0028 28. (0.01464) BD*( 1) C 2- H 12 ( 38.48%) 0.6203* C 2 s( 22.58%)p 3.43( 77.33%)d 0.00( 0.09%) 0.0000 -0.4751 -0.0092 -0.0013 -0.0610 0.0044 0.5198 0.0055 0.7066 -0.0125 0.0022 0.0032 -0.0248 0.0085 -0.0141 ( 61.52%) -0.7843* H 12 s(100.00%) -1.0000 -0.0028 29. (0.01693) BD*( 1) C 3- C 4 ( 49.53%) 0.7038* C 3 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.06%) 0.0000 -0.5185 0.0140 0.0013 -0.7586 -0.0146 0.3933 -0.0073 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0116 0.0119 ( 50.47%) -0.7104* C 4 s( 29.43%)p 2.40( 70.51%)d 0.00( 0.06%) 0.0000 -0.5424 0.0079 0.0029 0.7459 -0.0094 -0.3855 -0.0072 0.0000 0.0000 0.0189 0.0000 0.0000 -0.0108 0.0096 30. (0.01533) BD*( 1) C 3- H 9 ( 38.04%) 0.6168* C 3 s( 22.74%)p 3.39( 77.18%)d 0.00( 0.09%) 0.0000 -0.4767 -0.0096 -0.0015 0.0565 -0.0019 -0.5188 -0.0063 0.7065 -0.0155 0.0012 -0.0018 0.0244 0.0074 -0.0144 ( 61.96%) -0.7871* H 9 s(100.00%) -1.0000 -0.0036 31. (0.01533) BD*( 1) C 3- H 10 ( 38.04%) 0.6168* C 3 s( 22.74%)p 3.39( 77.18%)d 0.00( 0.09%) 0.0000 -0.4767 -0.0096 -0.0015 0.0565 -0.0019 -0.5188 -0.0063 -0.7065 0.0155 0.0012 0.0018 -0.0244 0.0074 -0.0144 ( 61.96%) -0.7871* H 10 s(100.00%) -1.0000 -0.0036 32. (0.01156) BD*( 1) C 4- O 5 ( 66.88%) 0.8178* C 4 s( 20.54%)p 3.86( 79.28%)d 0.01( 0.18%) 0.0000 0.4511 -0.0437 0.0027 0.6450 0.0269 0.6125 0.0285 0.0000 0.0000 0.0367 0.0000 0.0000 0.0027 -0.0218 ( 33.12%) -0.5755* O 5 s( 29.61%)p 2.37( 70.25%)d 0.00( 0.14%) 0.0000 0.5441 -0.0094 0.0033 -0.5643 -0.0063 -0.6197 0.0005 0.0000 0.0000 0.0240 0.0000 0.0000 -0.0149 -0.0250 33. (0.02809) BD*( 1) C 4- H 7 ( 39.78%) 0.6307* C 4 s( 25.08%)p 2.98( 74.82%)d 0.00( 0.10%) 0.0000 -0.5006 -0.0146 -0.0006 -0.1127 -0.0073 0.4859 -0.0029 -0.7065 0.0113 0.0044 -0.0026 0.0263 0.0089 -0.0153 ( 60.22%) -0.7760* H 7 s(100.00%) -1.0000 -0.0058 34. (0.02809) BD*( 1) C 4- H 8 ( 39.78%) 0.6307* C 4 s( 25.08%)p 2.98( 74.82%)d 0.00( 0.10%) 0.0000 -0.5006 -0.0146 -0.0006 -0.1127 -0.0073 0.4859 -0.0029 0.7065 -0.0113 0.0044 0.0026 -0.0263 0.0089 -0.0153 ( 60.22%) -0.7760* H 8 s(100.00%) -1.0000 -0.0058 35. (0.00506) BD*( 1) O 5- H 6 ( 26.32%) 0.5130* O 5 s( 19.41%)p 4.14( 80.39%)d 0.01( 0.19%) 0.0000 -0.4402 0.0189 0.0021 -0.8201 -0.0315 0.3608 -0.0148 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0053 0.0246 ( 73.68%) -0.8584* H 6 s(100.00%) -1.0000 0.0027 36. (0.00196) RY ( 1) C 1 s( 1.39%)p62.27( 86.43%)d 8.78( 12.18%) 0.0000 -0.0079 0.1168 -0.0131 -0.0127 -0.5669 -0.0180 -0.7365 0.0000 0.0000 -0.2398 0.0000 0.0000 -0.2358 0.0932 37. (0.00131) RY ( 2) C 1 s( 0.00%)p 1.00( 79.95%)d 0.25( 20.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0192 0.8940 0.0000 0.2904 -0.3408 0.0000 0.0000 38. (0.00014) RY ( 3) C 1 s( 78.64%)p 0.10( 8.11%)d 0.17( 13.26%) 0.0000 0.0048 0.8196 -0.3384 -0.0006 0.2290 0.0056 -0.1691 0.0000 0.0000 0.0103 0.0000 0.0000 0.3371 -0.1370 39. (0.00008) RY ( 4) C 1 s( 13.18%)p 6.50( 85.64%)d 0.09( 1.18%) 40. (0.00001) RY ( 5) C 1 s( 0.00%)p 1.00( 6.77%)d13.76( 93.23%) 41. (0.00000) RY ( 6) C 1 s( 13.77%)p 0.72( 9.96%)d 5.54( 76.28%) 42. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 13.39%)d 6.47( 86.61%) 43. (0.00000) RY ( 8) C 1 s( 13.99%)p 0.28( 3.98%)d 5.86( 82.03%) 44. (0.00000) RY ( 9) C 1 s( 64.32%)p 0.08( 5.28%)d 0.47( 30.41%) 45. (0.00000) RY (10) C 1 s( 14.73%)p 0.05( 0.80%)d 5.74( 84.47%) 46. (0.00273) RY ( 1) C 2 s( 0.00%)p 1.00( 86.84%)d 0.15( 13.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0293 0.9314 0.0000 -0.0498 0.3594 0.0000 0.0000 47. (0.00197) RY ( 2) C 2 s( 10.20%)p 7.91( 80.69%)d 0.89( 9.11%) 0.0000 -0.0024 0.3156 -0.0490 -0.0028 -0.7311 0.0098 0.5218 0.0000 0.0000 0.0722 0.0000 0.0000 -0.2850 0.0685 48. (0.00079) RY ( 3) C 2 s( 6.19%)p10.89( 67.40%)d 4.27( 26.41%) 0.0000 0.0099 0.2469 -0.0291 -0.0053 0.6081 0.0124 0.5514 0.0000 0.0000 -0.3681 0.0000 0.0000 -0.3322 0.1351 49. (0.00020) RY ( 4) C 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0131 0.0000 0.9945 0.1037 0.0000 0.0000 50. (0.00016) RY ( 5) C 2 s( 29.40%)p 0.29( 8.59%)d 2.11( 62.01%) 0.0000 0.0054 0.4011 -0.3648 -0.0028 0.0995 -0.0140 0.2753 0.0000 0.0000 0.1166 0.0000 0.0000 0.7053 -0.3301 51. (0.00004) RY ( 6) C 2 s( 3.64%)p 3.70( 13.45%)d22.78( 82.91%) 52. (0.00002) RY ( 7) C 2 s( 66.93%)p 0.38( 25.64%)d 0.11( 7.43%) 53. (0.00001) RY ( 8) C 2 s( 65.66%)p 0.04( 2.64%)d 0.48( 31.70%) 54. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 13.27%)d 6.53( 86.73%) 55. (0.00000) RY (10) C 2 s( 17.96%)p 0.10( 1.78%)d 4.47( 80.27%) 56. (0.00287) RY ( 1) C 3 s( 0.00%)p 1.00( 87.46%)d 0.14( 12.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0328 0.9347 0.0000 0.0327 -0.3525 0.0000 0.0000 57. (0.00285) RY ( 2) C 3 s( 0.18%)p99.99( 98.06%)d 9.69( 1.75%) 0.0000 -0.0080 0.0397 -0.0131 -0.0121 0.9570 -0.0014 0.2541 0.0000 0.0000 0.1260 0.0000 0.0000 -0.0404 -0.0056 58. (0.00189) RY ( 3) C 3 s( 15.80%)p 4.56( 72.08%)d 0.77( 12.13%) 0.0000 0.0071 0.3939 -0.0523 0.0080 0.1869 -0.0110 -0.8280 0.0000 0.0000 0.0191 0.0000 0.0000 -0.3337 0.0976 59. (0.00034) RY ( 4) C 3 s( 75.98%)p 0.14( 10.43%)d 0.18( 13.59%) 0.0000 0.0009 0.8653 -0.1051 -0.0062 -0.0717 -0.0178 0.3143 0.0000 0.0000 -0.3138 0.0000 0.0000 0.1901 -0.0355 60. (0.00019) RY ( 5) C 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0135 0.0000 0.9983 0.0568 0.0000 0.0000 61. (0.00012) RY ( 6) C 3 s( 16.01%)p 0.49( 7.87%)d 4.76( 76.12%) 0.0000 -0.0033 -0.0147 0.3998 -0.0019 -0.0479 -0.0229 0.2755 0.0000 0.0000 -0.3519 0.0000 0.0000 -0.6951 0.3928 62. (0.00005) RY ( 7) C 3 s( 18.17%)p 0.35( 6.31%)d 4.16( 75.52%) 63. (0.00003) RY ( 8) C 3 s( 0.00%)p 1.00( 12.64%)d 6.91( 87.36%) 64. (0.00001) RY ( 9) C 3 s( 50.98%)p 0.10( 4.95%)d 0.86( 44.07%) 65. (0.00000) RY (10) C 3 s( 22.86%)p 0.02( 0.49%)d 3.35( 76.66%) 66. (0.00259) RY ( 1) C 4 s( 19.08%)p 3.63( 69.31%)d 0.61( 11.61%) 0.0000 0.0214 0.4270 0.0896 0.0117 -0.0809 0.0357 -0.8277 0.0000 0.0000 0.1628 0.0000 0.0000 -0.2994 0.0014 67. (0.00171) RY ( 2) C 4 s( 0.00%)p 1.00( 55.37%)d 0.81( 44.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.7441 0.0000 -0.6156 -0.2596 0.0000 0.0000 68. (0.00160) RY ( 3) C 4 s( 24.94%)p 1.46( 36.47%)d 1.55( 38.59%) 0.0000 -0.0152 0.4969 -0.0475 -0.0022 0.4456 0.0231 0.4069 0.0000 0.0000 -0.1006 0.0000 0.0000 -0.6037 0.1064 69. (0.00149) RY ( 4) C 4 s( 0.00%)p 1.00( 25.04%)d 2.99( 74.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0378 0.4989 0.0000 0.2544 0.8276 0.0000 0.0000 70. (0.00042) RY ( 5) C 4 s( 10.09%)p 0.25( 2.48%)d 8.66( 87.43%) 0.0000 0.0095 0.2989 0.1070 0.0427 -0.1169 0.0373 -0.0891 0.0000 0.0000 -0.8538 0.0000 0.0000 0.2801 0.2586 71. (0.00015) RY ( 6) C 4 s( 51.51%)p 0.60( 31.05%)d 0.34( 17.44%) 0.0000 0.0127 0.6102 -0.3777 0.0083 -0.4882 0.0135 0.2682 0.0000 0.0000 0.2350 0.0000 0.0000 0.2772 -0.2057 72. (0.00008) RY ( 7) C 4 s( 6.21%)p 8.86( 55.07%)d 6.23( 38.72%) 73. (0.00001) RY ( 8) C 4 s( 0.00%)p 1.00( 19.74%)d 4.07( 80.26%) 74. (0.00000) RY ( 9) C 4 s( 87.37%)p 0.06( 5.50%)d 0.08( 7.13%) 75. (0.00000) RY (10) C 4 s( 0.66%)p 0.85( 0.56%)d99.99( 98.78%) 76. (0.00161) RY ( 1) O 5 s( 0.00%)p 1.00( 95.72%)d 0.04( 4.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9784 0.0000 -0.0991 -0.1815 0.0000 0.0000 77. (0.00147) RY ( 2) O 5 s( 15.53%)p 4.67( 72.54%)d 0.77( 11.94%) 0.0000 0.0003 0.3940 0.0053 -0.0003 0.5933 -0.0064 -0.6110 0.0000 0.0000 0.0182 0.0000 0.0000 -0.3352 0.0817 78. (0.00012) RY ( 3) O 5 s( 59.63%)p 0.63( 37.72%)d 0.04( 2.64%) 0.0000 -0.0032 0.7722 0.0003 0.0011 0.1305 -0.0080 0.6001 0.0000 0.0000 0.1074 0.0000 0.0000 0.0216 -0.1202 79. (0.00001) RY ( 4) O 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 80. (0.00000) RY ( 5) O 5 s( 56.02%)p 0.14( 7.92%)d 0.64( 36.07%) 81. (0.00000) RY ( 6) O 5 s( 24.89%)p 0.91( 22.69%)d 2.11( 52.42%) 82. (0.00000) RY ( 7) O 5 s( 15.01%)p 2.91( 43.61%)d 2.76( 41.38%) 83. (0.00000) RY ( 8) O 5 s( 0.00%)p 1.00( 4.34%)d22.04( 95.66%) 84. (0.00000) RY ( 9) O 5 s( 6.33%)p 1.05( 6.66%)d13.74( 87.01%) 85. (0.00000) RY (10) O 5 s( 22.60%)p 0.41( 9.26%)d 3.01( 68.14%) 86. (0.00166) RY ( 1) H 6 s(100.00%) 0.0027 1.0000 87. (0.00211) RY ( 1) H 7 s(100.00%) -0.0058 1.0000 88. (0.00211) RY ( 1) H 8 s(100.00%) -0.0058 1.0000 89. (0.00215) RY ( 1) H 9 s(100.00%) -0.0036 1.0000 90. (0.00215) RY ( 1) H 10 s(100.00%) -0.0036 1.0000 91. (0.00172) RY ( 1) H 11 s(100.00%) -0.0028 1.0000 92. (0.00172) RY ( 1) H 12 s(100.00%) -0.0028 1.0000 93. (0.00079) RY ( 1) H 13 s(100.00%) -0.0004 1.0000 94. (0.00104) RY ( 1) H 14 s(100.00%) -0.0013 1.0000 95. (0.00104) RY ( 1) H 15 s(100.00%) -0.0013 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 =============================================================================== 6. LP ( 1) O 5 -- -- 90.0 97.4 -- -- -- -- 7. LP ( 2) O 5 -- -- 0.4 285.6 -- -- -- -- 15. BD ( 1) C 3- C 4 90.0 333.5 -- -- -- 90.0 152.3 1.2 18. BD ( 1) C 4- O 5 90.0 45.5 90.0 43.7 1.8 90.0 228.1 2.7 19. BD ( 1) C 4- H 7 36.4 278.2 35.4 281.5 2.2 -- -- -- 20. BD ( 1) C 4- H 8 143.6 278.2 144.6 281.5 2.2 -- -- -- 21. BD ( 1) O 5- H 6 90.0 333.4 90.0 336.4 3.0 -- -- -- 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 6. LP ( 1) O 5 26. BD*( 1) C 2- C 3 0.51 0.91 0.019 6. LP ( 1) O 5 29. BD*( 1) C 3- C 4 1.22 0.92 0.030 6. LP ( 1) O 5 33. BD*( 1) C 4- H 7 1.02 0.95 0.028 6. LP ( 1) O 5 34. BD*( 1) C 4- H 8 1.02 0.95 0.028 6. LP ( 1) O 5 66. RY ( 1) C 4 1.64 1.45 0.043 6. LP ( 1) O 5 86. RY ( 1) H 6 0.55 1.16 0.023 7. LP ( 2) O 5 33. BD*( 1) C 4- H 7 6.10 0.72 0.059 7. LP ( 2) O 5 34. BD*( 1) C 4- H 8 6.10 0.72 0.059 7. LP ( 2) O 5 67. RY ( 2) C 4 0.87 1.50 0.032 7. LP ( 2) O 5 69. RY ( 4) C 4 0.82 2.18 0.038 8. BD ( 1) C 1- C 2 26. BD*( 1) C 2- C 3 0.53 0.91 0.020 8. BD ( 1) C 1- C 2 29. BD*( 1) C 3- C 4 1.95 0.91 0.038 8. BD ( 1) C 1- C 2 58. RY ( 3) C 3 0.87 1.49 0.032 9. BD ( 1) C 1- H 13 26. BD*( 1) C 2- C 3 2.84 0.86 0.044 9. BD ( 1) C 1- H 13 48. RY ( 3) C 2 0.55 1.56 0.026 10. BD ( 1) C 1- H 14 28. BD*( 1) C 2- H 12 2.44 0.91 0.042 10. BD ( 1) C 1- H 14 46. RY ( 1) C 2 0.56 1.54 0.026 11. BD ( 1) C 1- H 15 27. BD*( 1) C 2- H 11 2.44 0.91 0.042 11. BD ( 1) C 1- H 15 46. RY ( 1) C 2 0.56 1.54 0.026 12. BD ( 1) C 2- C 3 23. BD*( 1) C 1- H 13 1.39 0.97 0.033 12. BD ( 1) C 2- C 3 32. BD*( 1) C 4- O 5 2.24 0.81 0.038 12. BD ( 1) C 2- C 3 36. RY ( 1) C 1 1.08 1.44 0.035 12. BD ( 1) C 2- C 3 68. RY ( 3) C 4 0.64 1.90 0.031 13. BD ( 1) C 2- H 11 25. BD*( 1) C 1- H 15 2.62 0.91 0.044 13. BD ( 1) C 2- H 11 30. BD*( 1) C 3- H 9 2.59 0.91 0.043 13. BD ( 1) C 2- H 11 37. RY ( 2) C 1 0.56 1.44 0.025 13. BD ( 1) C 2- H 11 56. RY ( 1) C 3 0.65 1.54 0.028 14. BD ( 1) C 2- H 12 24. BD*( 1) C 1- H 14 2.62 0.91 0.044 14. BD ( 1) C 2- H 12 31. BD*( 1) C 3- H 10 2.59 0.91 0.043 14. BD ( 1) C 2- H 12 37. RY ( 2) C 1 0.56 1.44 0.025 14. BD ( 1) C 2- H 12 56. RY ( 1) C 3 0.65 1.54 0.028 15. BD ( 1) C 3- C 4 22. BD*( 1) C 1- C 2 1.88 0.92 0.037 15. BD ( 1) C 3- C 4 35. BD*( 1) O 5- H 6 1.61 0.95 0.035 15. BD ( 1) C 3- C 4 47. RY ( 2) C 2 1.35 1.45 0.040 15. BD ( 1) C 3- C 4 77. RY ( 2) O 5 0.99 1.77 0.037 16. BD ( 1) C 3- H 9 27. BD*( 1) C 2- H 11 2.58 0.90 0.043 16. BD ( 1) C 3- H 9 32. BD*( 1) C 4- O 5 0.64 0.76 0.020 16. BD ( 1) C 3- H 9 33. BD*( 1) C 4- H 7 2.59 0.89 0.043 16. BD ( 1) C 3- H 9 46. RY ( 1) C 2 0.58 1.53 0.027 17. BD ( 1) C 3- H 10 28. BD*( 1) C 2- H 12 2.58 0.90 0.043 17. BD ( 1) C 3- H 10 32. BD*( 1) C 4- O 5 0.64 0.76 0.020 17. BD ( 1) C 3- H 10 34. BD*( 1) C 4- H 8 2.59 0.89 0.043 17. BD ( 1) C 3- H 10 46. RY ( 1) C 2 0.58 1.53 0.027 18. BD ( 1) C 4- O 5 26. BD*( 1) C 2- C 3 1.62 1.11 0.038 19. BD ( 1) C 4- H 7 30. BD*( 1) C 3- H 9 2.56 0.94 0.044 19. BD ( 1) C 4- H 7 56. RY ( 1) C 3 0.64 1.56 0.028 19. BD ( 1) C 4- H 7 76. RY ( 1) O 5 0.71 1.50 0.029 20. BD ( 1) C 4- H 8 31. BD*( 1) C 3- H 10 2.56 0.94 0.044 20. BD ( 1) C 4- H 8 56. RY ( 1) C 3 0.64 1.56 0.028 20. BD ( 1) C 4- H 8 76. RY ( 1) O 5 0.71 1.50 0.029 21. BD ( 1) O 5- H 6 29. BD*( 1) C 3- C 4 2.76 1.06 0.048 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H10O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.17233 2. CR ( 1) C 2 2.00000 -10.18102 3. CR ( 1) C 3 2.00000 -10.17398 4. CR ( 1) C 4 2.00000 -10.22523 5. CR ( 1) O 5 2.00000 -19.13683 6. LP ( 1) O 5 1.98276 -0.50890 66(v),29(v),33(v),34(v) 86(v),26(r) 7. LP ( 2) O 5 1.96349 -0.28013 33(v),34(v),67(v),69(v) 8. BD ( 1) C 1- C 2 1.99013 -0.50399 29(v),58(v),26(g) 9. BD ( 1) C 1- H 13 1.99058 -0.45668 26(v),48(v) 10. BD ( 1) C 1- H 14 1.99123 -0.45602 28(v),46(v) 11. BD ( 1) C 1- H 15 1.99123 -0.45602 27(v),46(v) 12. BD ( 1) C 2- C 3 1.98255 -0.50205 32(v),23(v),36(v),68(v) 13. BD ( 1) C 2- H 11 1.98201 -0.45191 25(v),30(v),56(v),37(v) 14. BD ( 1) C 2- H 12 1.98201 -0.45191 24(v),31(v),56(v),37(v) 15. BD ( 1) C 3- C 4 1.98552 -0.51703 22(v),35(v),47(v),77(v) 16. BD ( 1) C 3- H 9 1.98010 -0.44747 33(v),27(v),32(v),46(v) 17. BD ( 1) C 3- H 10 1.98010 -0.44747 34(v),28(v),32(v),46(v) 18. BD ( 1) C 4- O 5 1.99536 -0.70445 26(v) 19. BD ( 1) C 4- H 7 1.98960 -0.47286 30(v),76(v),56(v) 20. BD ( 1) C 4- H 8 1.98960 -0.47286 31(v),76(v),56(v) 21. BD ( 1) O 5- H 6 1.98977 -0.65014 29(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- C 2 0.00594 0.39890 23. BD*( 1) C 1- H 13 0.00488 0.46295 24. BD*( 1) C 1- H 14 0.00786 0.45872 25. BD*( 1) C 1- H 15 0.00786 0.45872 26. BD*( 1) C 2- C 3 0.01227 0.40250 27. BD*( 1) C 2- H 11 0.01464 0.45568 28. BD*( 1) C 2- H 12 0.01464 0.45568 29. BD*( 1) C 3- C 4 0.01693 0.40675 30. BD*( 1) C 3- H 9 0.01533 0.46243 31. BD*( 1) C 3- H 10 0.01533 0.46243 32. BD*( 1) C 4- O 5 0.01156 0.30804 33. BD*( 1) C 4- H 7 0.02809 0.44341 34. BD*( 1) C 4- H 8 0.02809 0.44341 35. BD*( 1) O 5- H 6 0.00506 0.43704 36. RY ( 1) C 1 0.00196 0.93383 37. RY ( 2) C 1 0.00131 0.98362 38. RY ( 3) C 1 0.00014 1.71216 39. RY ( 4) C 1 0.00008 0.70284 40. RY ( 5) C 1 0.00001 1.77945 41. RY ( 6) C 1 0.00000 1.74130 42. RY ( 7) C 1 0.00000 1.88951 43. RY ( 8) C 1 0.00000 2.30907 44. RY ( 9) C 1 0.00000 3.18236 45. RY (10) C 1 0.00000 2.43030 46. RY ( 1) C 2 0.00273 1.08395 47. RY ( 2) C 2 0.00197 0.93304 48. RY ( 3) C 2 0.00079 1.10075 49. RY ( 4) C 2 0.00020 1.87172 50. RY ( 5) C 2 0.00016 2.24547 51. RY ( 6) C 2 0.00004 2.07855 52. RY ( 7) C 2 0.00002 1.26149 53. RY ( 8) C 2 0.00001 3.41670 54. RY ( 9) C 2 0.00000 1.92122 55. RY (10) C 2 0.00000 2.35495 56. RY ( 1) C 3 0.00287 1.08948 57. RY ( 2) C 3 0.00285 0.76192 58. RY ( 3) C 3 0.00189 0.98509 59. RY ( 4) C 3 0.00034 1.50474 60. RY ( 5) C 3 0.00019 1.88193 61. RY ( 6) C 3 0.00012 2.37220 62. RY ( 7) C 3 0.00005 2.20928 63. RY ( 8) C 3 0.00003 1.93427 64. RY ( 9) C 3 0.00001 3.10402 65. RY (10) C 3 0.00000 2.53865 66. RY ( 1) C 4 0.00259 0.94076 67. RY ( 2) C 4 0.00171 1.21529 68. RY ( 3) C 4 0.00160 1.39963 69. RY ( 4) C 4 0.00149 1.89922 70. RY ( 5) C 4 0.00042 2.16999 71. RY ( 6) C 4 0.00015 1.53539 72. RY ( 7) C 4 0.00008 1.26847 73. RY ( 8) C 4 0.00001 1.70672 74. RY ( 9) C 4 0.00000 3.85641 75. RY (10) C 4 0.00000 2.07959 76. RY ( 1) O 5 0.00161 1.02977 77. RY ( 2) O 5 0.00147 1.25631 78. RY ( 3) O 5 0.00012 1.79001 79. RY ( 4) O 5 0.00001 1.78304 80. RY ( 5) O 5 0.00000 3.04389 81. RY ( 6) O 5 0.00000 2.13462 82. RY ( 7) O 5 0.00000 1.72292 83. RY ( 8) O 5 0.00000 2.00589 84. RY ( 9) O 5 0.00000 2.18287 85. RY (10) O 5 0.00000 2.08275 86. RY ( 1) H 6 0.00166 0.65136 87. RY ( 1) H 7 0.00211 0.65523 88. RY ( 1) H 8 0.00211 0.65523 89. RY ( 1) H 9 0.00215 0.68098 90. RY ( 1) H 10 0.00215 0.68098 91. RY ( 1) H 11 0.00172 0.67371 92. RY ( 1) H 12 0.00172 0.67371 93. RY ( 1) H 13 0.00079 0.65958 94. RY ( 1) H 14 0.00104 0.67211 95. RY ( 1) H 15 0.00104 0.67211 ------------------------------- Total Lewis 41.76600 ( 99.4429%) Valence non-Lewis 0.18847 ( 0.4487%) Rydberg non-Lewis 0.04553 ( 0.1084%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 5 2 END BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 S 2 11 S 2 12 S 3 4 S 3 9 S 3 10 S 4 5 S 4 7 S 4 8 S 5 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2156925 words of 99960565 available 11 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 11 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.23400, f(w)=0.85064 converged after 38 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.23400 0.00895 0.85064 0.89489 0.89489 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 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 1 1 0 0 0 3. C 0 1 0 1 0 0 0 0 1 1 0 0 0 0 0 4. C 0 0 1 0 1 0 1 1 0 0 0 0 0 0 0 5. O 0 0 0 1 2 1 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 7. H 0 0 0 1 0 0 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 9. H 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 11. H 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 13. H 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 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 89.59 2 (2) 1.14 C 4- O 5, ( C 4- H 7), ( O 5), H 7 3 (2) 1.14 C 4- O 5, ( C 4- H 8), ( O 5), H 8 4 0.59 ( C 2- C 3), C 3- C 4, ( C 4- O 5), O 5 5 0.51 C 2- C 3, ( C 2- H 11), ( C 3- H 9), H 11 6 0.51 C 2- C 3, ( C 2- H 12), ( C 3- H 10), H 12 7 0.46 C 1- C 2, ( C 1- H 15), ( C 2- H 11), H 15 8 0.46 C 1- C 2, ( C 1- H 14), ( C 2- H 12), H 14 9 0.46 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 9 10 0.46 C 3- C 4, ( C 3- H 10), ( C 4- H 8), H 10 11 0.45 C 1- C 2, ( C 1- H 13), ( C 2- C 3), C 3 12 0.40 ( C 3- C 4), C 4- O 5, ( O 5- H 6), C 3 13 0.38 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 14 0.37 C 2- C 3, ( C 2- H 11), ( C 3- H 9), H 9 15 0.37 C 2- C 3, ( C 2- H 12), ( C 3- H 10), H 10 16 0.37 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 7 17 0.37 C 3- C 4, ( C 3- H 10), ( C 4- H 8), H 8 18 0.35 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 19 0.33 C 1- C 2, ( C 1- H 14), ( C 2- H 12), H 12 20 0.33 C 1- C 2, ( C 1- H 15), ( C 2- H 11), H 11 21 0.31 ( C 3- C 4), C 4- O 5, ( O 5- H 6), H 6 22 0.27 C 1- C 2, ( C 1- H 13), ( C 2- C 3), H 13 23 0.19 ( C 2- C 3), C 3- C 4, ( C 4- O 5), C 2 24 0.19 ( C 3- C 4), C 4- O 5, C 3, ( O 5) --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0035 1.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0155 0.0019 1.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9830 --- 0.9841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0325 --- 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0101 0.0103 1.0082 0.0000 0.0000 0.0000 0.0000 0.9828 c 0.0000 0.9841 --- 0.9746 0.0000 0.0000 0.0000 0.0000 0.7478 i 0.0000 0.0260 --- 0.0336 0.0000 0.0000 0.0000 0.0000 0.2350 4. C t 0.0000 0.0000 1.0082 0.0038 1.0239 0.0000 0.9803 0.9803 0.0000 c 0.0000 0.0000 0.9746 --- 0.6573 0.0000 0.7800 0.7800 0.0000 i 0.0000 0.0000 0.0336 --- 0.3666 0.0000 0.2003 0.2003 0.0000 5. O t 0.0000 0.0000 0.0000 1.0239 1.9812 0.9929 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6573 --- 0.5226 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.3666 --- 0.4703 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9929 0.0031 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.5226 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4703 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9803 0.0000 0.0000 0.0152 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7800 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2003 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.9803 0.0000 0.0000 0.0000 0.0152 0.0000 c 0.0000 0.0000 0.0000 0.7800 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.2003 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 c 0.0000 0.0000 0.7478 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.2350 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9929 0.9921 0.9921 c 0.0000 0.0000 0.0000 0.7620 0.7655 0.7655 i 0.0000 0.0000 0.0000 0.2309 0.2267 0.2267 2. C t 0.0000 0.9833 0.9833 0.0000 0.0000 0.0000 c 0.0000 0.7567 0.7567 0.0000 0.0000 0.0000 i 0.0000 0.2265 0.2265 0.0000 0.0000 0.0000 3. C t 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7478 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2350 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 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 5. O t 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 6. H t 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 7. H t 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 8. H t 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 9. H t 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 10. H t 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0084 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0046 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9927 3.2760 0.7167 2. C 3.9921 3.4806 0.5116 3. C 3.9839 3.4543 0.5297 4. C 3.9927 3.1919 0.8008 5. O 2.0169 1.1799 0.8370 6. H 0.9929 0.5226 0.4703 7. H 0.9803 0.7800 0.2003 8. H 0.9803 0.7800 0.2003 9. H 0.9828 0.7478 0.2350 10. H 0.9828 0.7478 0.2350 11. H 0.9833 0.7567 0.2265 12. H 0.9833 0.7567 0.2265 13. H 0.9929 0.7620 0.2309 14. H 0.9921 0.7655 0.2267 15. H 0.9921 0.7655 0.2267 $NRTSTR STR ! Wgt = 89.59% LONE 5 2 END BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 S 2 11 S 2 12 S 3 4 S 3 9 S 3 10 S 4 5 S 4 7 S 4 8 S 5 6 END END $END Maximum scratch memory used by NBO was 2304811 words Maximum scratch memory used by G09NBO was 54325 words Read Unf file /scratch/webmo-13362/114313/Gau-25469.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H10O n-butanol NAtoms= 15 NBasis= 95 NBsUse= 95 ICharg= 0 Multip= 1 NE= 42 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 15 LenBuf= 4000 N= 15 0 0 0 0 Recovered energy= -233.661081908 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C4H10O1\BESSELMAN\26-Apr-2017 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C4H10O n-butanol\\0,1\C\C,1,1.532096405\C,2,1.53342425,1,112.9357178 \C,3,1.522942841,2,113.1870674,1,180.,0\O,4,1.424960647,3,108.0377898, 2,180.,0\H,5,0.969125389,4,107.8828734,3,180.,0\H,4,1.103345349,3,109. 756772,2,-58.74586649,0\H,4,1.103345349,3,109.756772,2,58.74586649,0\H ,3,1.098225194,2,110.076461,1,-58.54069193,0\H,3,1.098225194,2,110.076 461,1,58.54069193,0\H,2,1.099447849,1,109.3394745,3,122.1391798,0\H,2, 1.099447849,1,109.3394745,3,-122.1391798,0\H,1,1.095965061,2,111.38023 48,3,180.,0\H,1,1.09677621,2,111.1555021,3,-59.86190097,0\H,1,1.096776 21,2,111.1555021,3,59.86190097,0\\Version=EM64L-G09RevD.01\State=1-A'\ HF=-233.6610819\RMSD=8.957e-09\Dipole=-0.4701022,0.,0.3714885\Quadrupo le=-3.0462635,-0.5611191,3.6073826,0.,0.1868881,0.\PG=CS [SG(C4H2O1),X (H8)]\\@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 8.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 26 05:33:07 2017.