Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86838/Gau-10902.inp" -scrdir="/home/scan-user-1/run/86838/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10903. 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: ES64L-G09RevD.01 24-Apr-2013 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6388544.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-311g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf =conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------- furan_opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.094 -0.34665 0.00002 C 0.7173 0.95773 0.00008 C -0.71731 0.95773 0.00004 C -1.094 -0.34666 -0.00006 O 0. -1.15885 -0.00007 H 2.04806 -0.84554 0.00002 H 1.37194 1.81452 0.00015 H -1.37195 1.81451 0.00007 H -2.04806 -0.84555 -0.00012 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094002 -0.346652 0.000015 2 6 0 0.717301 0.957730 0.000078 3 6 0 -0.717306 0.957727 0.000037 4 6 0 -1.094000 -0.346658 -0.000060 5 8 0 0.000003 -1.158852 -0.000067 6 1 0 2.048064 -0.845543 0.000017 7 1 0 1.371939 1.814516 0.000149 8 1 0 -1.371948 1.814509 0.000069 9 1 0 -2.048060 -0.845553 -0.000123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357688 0.000000 3 C 2.232093 1.434607 0.000000 4 C 2.188002 2.232093 1.357689 0.000000 5 O 1.362535 2.234823 2.234824 1.362535 0.000000 6 H 1.076627 2.241143 3.301372 3.181423 2.071887 7 H 2.178967 1.078255 2.258104 3.278952 3.274618 8 H 3.278952 2.258104 1.078254 2.178967 3.274618 9 H 3.181424 3.301371 2.241144 1.076627 2.071888 6 7 8 9 6 H 0.000000 7 H 2.744642 0.000000 8 H 4.332708 2.743887 0.000000 9 H 4.096124 4.332708 2.744642 0.000000 Stoichiometry C4H4O Framework group C1[X(C4H4O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094001 0.346653 0.000015 2 6 0 -0.717302 -0.957729 0.000078 3 6 0 0.717305 -0.957728 0.000037 4 6 0 1.094001 0.346656 -0.000060 5 8 0 -0.000001 1.158852 -0.000067 6 1 0 -2.048063 0.845546 0.000017 7 1 0 -1.371941 -1.814514 0.000149 8 1 0 1.371946 -1.814511 0.000069 9 1 0 2.048061 0.845550 -0.000123 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4779813 9.2897787 4.6914682 Standard basis: 6-311G(d,p) (5D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 192 primitive gaussians, 119 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.9615939821 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 5.32D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Keep R1 ints in memory in canonical form, NReq=22492406. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -230.083411626 A.U. after 14 cycles NFock= 14 Conv=0.72D-09 -V/T= 2.0037 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18614 -10.21921 -10.21918 -10.17127 -10.17087 Alpha occ. eigenvalues -- -1.11265 -0.80189 -0.74776 -0.60146 -0.57192 Alpha occ. eigenvalues -- -0.54457 -0.45176 -0.44846 -0.41531 -0.40123 Alpha occ. eigenvalues -- -0.37573 -0.28351 -0.23477 Alpha virt. eigenvalues -- 0.00673 0.05943 0.06325 0.08511 0.09055 Alpha virt. eigenvalues -- 0.10411 0.15330 0.18503 0.25089 0.30469 Alpha virt. eigenvalues -- 0.32644 0.35367 0.39147 0.39186 0.39230 Alpha virt. eigenvalues -- 0.43728 0.46042 0.47118 0.49860 0.50073 Alpha virt. eigenvalues -- 0.54391 0.59133 0.62773 0.64270 0.64915 Alpha virt. eigenvalues -- 0.70801 0.72788 0.78990 0.79731 0.81671 Alpha virt. eigenvalues -- 0.84610 0.88555 0.96268 1.03031 1.08173 Alpha virt. eigenvalues -- 1.11452 1.13984 1.16326 1.21682 1.34879 Alpha virt. eigenvalues -- 1.44010 1.46321 1.48239 1.54108 1.55694 Alpha virt. eigenvalues -- 1.57104 1.61229 1.64508 1.66063 1.67917 Alpha virt. eigenvalues -- 1.74565 1.81837 1.84338 1.85843 1.87820 Alpha virt. eigenvalues -- 1.96975 2.00492 2.04280 2.17290 2.19028 Alpha virt. eigenvalues -- 2.28588 2.28934 2.37718 2.52270 2.54506 Alpha virt. eigenvalues -- 2.55775 2.62481 2.63427 2.64808 2.67420 Alpha virt. eigenvalues -- 2.68462 2.70270 2.71520 2.94110 2.97464 Alpha virt. eigenvalues -- 3.02231 3.13440 3.14134 3.16974 3.33219 Alpha virt. eigenvalues -- 3.41567 3.42737 3.50646 3.91878 3.94563 Alpha virt. eigenvalues -- 4.00016 4.06767 4.32490 4.81076 5.30309 Alpha virt. eigenvalues -- 5.77458 23.61102 23.81922 24.16253 24.23186 Alpha virt. eigenvalues -- 49.83835 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18614 -10.21921 -10.21918 -10.17127 -10.17087 1 1 C 1S 0.00002 -0.39703 0.39906 -0.00293 0.00297 2 2S -0.00007 -0.32665 0.32844 -0.00214 0.00224 3 2PX 0.00011 -0.00053 0.00046 0.00009 -0.00021 4 2PY 0.00020 -0.00075 0.00071 -0.00069 0.00049 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00051 -0.01402 0.01284 -0.00109 0.00053 7 3PX 0.00027 0.00065 -0.00029 -0.00069 0.00092 8 3PY -0.00041 0.00186 -0.00147 0.00347 -0.00200 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00388 0.00798 -0.00111 0.00316 -0.00553 11 4PX 0.00284 0.00481 0.00122 0.00276 -0.00280 12 4PY 0.00017 -0.00520 0.00032 -0.00193 0.00157 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 -0.00016 0.00142 -0.00160 0.00058 -0.00070 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 -0.00016 0.00066 -0.00029 0.00151 -0.00066 18 5D-2 -0.00051 0.00169 -0.00133 0.00091 -0.00090 19 2 C 1S -0.00001 -0.00284 0.00280 0.39798 -0.39803 20 2S 0.00003 -0.00256 0.00259 0.32758 -0.32743 21 2PX -0.00006 0.00031 -0.00010 0.00050 0.00046 22 2PY 0.00007 -0.00067 0.00063 -0.00015 0.00020 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00007 0.00061 -0.00074 0.01362 -0.01395 25 3PX 0.00018 -0.00175 0.00028 -0.00199 -0.00116 26 3PY -0.00077 0.00350 -0.00349 0.00092 -0.00101 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4S -0.00107 -0.00638 -0.00076 -0.00555 0.01321 29 4PX -0.00130 -0.00013 -0.00057 -0.00120 0.00566 30 4PY -0.00141 -0.00353 -0.00030 -0.00272 0.00667 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00001 -0.00065 0.00070 -0.00110 0.00189 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00022 -0.00202 0.00114 -0.00159 -0.00025 36 5D-2 0.00023 -0.00062 0.00106 0.00027 -0.00094 37 3 C 1S -0.00001 0.00285 0.00279 0.39797 0.39803 38 2S 0.00003 0.00258 0.00258 0.32758 0.32743 39 2PX 0.00006 0.00031 0.00010 -0.00050 0.00046 40 2PY 0.00007 0.00067 0.00063 -0.00015 -0.00020 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00007 -0.00062 -0.00074 0.01362 0.01395 43 3PX -0.00018 -0.00176 -0.00027 0.00199 -0.00116 44 3PY -0.00077 -0.00352 -0.00347 0.00092 0.00101 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S -0.00107 0.00638 -0.00079 -0.00555 -0.01321 47 4PX 0.00130 -0.00013 0.00057 0.00120 0.00566 48 4PY -0.00141 0.00353 -0.00031 -0.00272 -0.00667 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00001 0.00065 0.00070 -0.00110 -0.00189 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00022 0.00203 0.00113 -0.00159 0.00025 54 5D-2 -0.00023 -0.00063 -0.00106 -0.00027 -0.00094 55 4 C 1S 0.00002 0.39907 0.39702 -0.00293 -0.00297 56 2S -0.00007 0.32833 0.32676 -0.00214 -0.00224 57 2PX -0.00011 -0.00054 -0.00045 -0.00009 -0.00021 58 2PY 0.00020 0.00075 0.00070 -0.00069 -0.00049 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00051 0.01408 0.01277 -0.00109 -0.00053 61 3PX -0.00027 0.00065 0.00029 0.00069 0.00092 62 3PY -0.00041 -0.00187 -0.00146 0.00347 0.00200 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00388 -0.00798 -0.00107 0.00316 0.00553 65 4PX -0.00284 0.00481 -0.00124 -0.00276 -0.00280 66 4PY 0.00017 0.00521 0.00029 -0.00193 -0.00157 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D 0 -0.00016 -0.00143 -0.00159 0.00058 0.00070 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 -0.00016 -0.00066 -0.00029 0.00151 0.00066 72 5D-2 0.00051 0.00170 0.00132 -0.00091 -0.00090 73 5 O 1S 0.55132 0.00000 -0.00005 0.00000 0.00000 74 2S 0.46976 0.00000 -0.00016 0.00001 0.00000 75 2PX 0.00000 0.00011 0.00000 0.00000 0.00005 76 2PY -0.00126 0.00000 -0.00023 -0.00005 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.01354 0.00000 0.00149 0.00028 0.00000 79 3PX 0.00000 0.00049 0.00000 0.00000 -0.00020 80 3PY -0.00022 0.00000 0.00020 0.00028 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S -0.01044 -0.00001 -0.00417 -0.00332 0.00000 83 4PX 0.00000 -0.00213 0.00001 0.00000 -0.00108 84 4PY 0.00220 0.00000 0.00175 0.00122 0.00000 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 -0.00001 0.00000 0.00052 0.00018 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00007 0.00000 -0.00005 -0.00017 0.00000 90 5D-2 0.00000 0.00030 0.00000 0.00000 0.00018 91 6 H 1S -0.00018 -0.00015 -0.00009 -0.00018 -0.00001 92 2S 0.00027 0.00474 -0.00264 0.00011 0.00001 93 3S 0.00033 0.00038 0.00155 0.00112 -0.00078 94 4PX -0.00021 0.00201 -0.00179 -0.00021 0.00008 95 4PY -0.00014 -0.00066 0.00068 0.00031 -0.00016 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 7 H 1S 0.00002 0.00003 -0.00013 0.00011 -0.00022 98 2S -0.00082 0.00034 -0.00124 -0.00381 0.00426 99 3S -0.00037 -0.00076 0.00040 0.00086 0.00071 100 4PX -0.00009 0.00000 -0.00030 -0.00137 0.00100 101 4PY -0.00017 0.00035 -0.00057 -0.00152 0.00148 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00002 -0.00003 -0.00013 0.00011 0.00022 104 2S -0.00082 -0.00034 -0.00124 -0.00381 -0.00426 105 3S -0.00037 0.00076 0.00039 0.00086 -0.00071 106 4PX 0.00009 0.00000 0.00030 0.00137 0.00100 107 4PY -0.00017 -0.00035 -0.00057 -0.00152 -0.00148 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S -0.00018 0.00015 -0.00009 -0.00018 0.00001 110 2S 0.00027 -0.00475 -0.00262 0.00011 -0.00001 111 3S 0.00033 -0.00038 0.00155 0.00112 0.00078 112 4PX 0.00021 0.00202 0.00178 0.00021 0.00008 113 4PY -0.00014 0.00066 0.00068 0.00031 0.00016 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.11265 -0.80189 -0.74776 -0.60146 -0.57192 1 1 C 1S -0.04004 -0.02984 -0.07590 0.00697 -0.05725 2 2S -0.06152 -0.04643 -0.11818 0.01125 -0.08992 3 2PX 0.04443 0.00391 0.01038 -0.02138 -0.07257 4 2PY 0.02081 -0.06367 0.00267 -0.10848 -0.00421 5 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 6 3S 0.15670 0.12526 0.31960 -0.03299 0.24842 7 3PX 0.07084 0.00601 0.02244 -0.03670 -0.09925 8 3PY 0.03488 -0.09295 0.01340 -0.15499 -0.00253 9 3PZ 0.00000 0.00001 0.00000 0.00001 0.00000 10 4S 0.02353 0.04298 0.17576 -0.03735 0.17363 11 4PX -0.01388 -0.01069 0.01346 -0.01535 -0.04708 12 4PY -0.00016 -0.01647 -0.01629 -0.04218 -0.00456 13 4PZ 0.00000 0.00000 0.00000 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96 97 98 99 100 96 4PZ 0.00061 97 7 H 1S 0.00000 0.08123 98 2S 0.00000 0.07934 0.15696 99 3S 0.00000 0.01572 0.04779 0.02626 100 4PX 0.00000 0.00000 0.00000 0.00000 0.00073 101 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 8 H 1S 0.00000 0.00000 0.00000 -0.00015 0.00000 104 2S 0.00000 0.00000 -0.00012 -0.00065 -0.00001 105 3S 0.00000 -0.00015 -0.00065 -0.00078 -0.00005 106 4PX 0.00000 0.00000 -0.00001 -0.00005 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 111 3S 0.00000 0.00000 -0.00003 -0.00015 0.00000 112 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PY 0.00099 102 4PZ 0.00000 0.00055 103 8 H 1S 0.00000 0.00000 0.08123 104 2S 0.00000 0.00000 0.07934 0.15696 105 3S 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populations: 1 1 1 C 1S 1.10335 2 2S 0.88530 3 2PX 0.20665 4 2PY 0.23159 5 2PZ 0.20102 6 3S 0.77582 7 3PX 0.47144 8 3PY 0.50273 9 3PZ 0.47127 10 4S 0.37682 11 4PX 0.11254 12 4PY 0.10959 13 4PZ 0.39152 14 5D 0 0.00628 15 5D+1 0.00996 16 5D-1 0.01568 17 5D+2 0.02417 18 5D-2 0.03888 19 2 C 1S 1.10321 20 2S 0.88536 21 2PX 0.22778 22 2PY 0.24070 23 2PZ 0.18809 24 3S 0.76341 25 3PX 0.51390 26 3PY 0.51725 27 3PZ 0.44887 28 4S 0.43914 29 4PX 0.18618 30 4PY 0.18090 31 4PZ 0.41494 32 5D 0 0.00418 33 5D+1 0.00878 34 5D-1 0.00787 35 5D+2 0.01760 36 5D-2 0.01759 37 3 C 1S 1.10321 38 2S 0.88536 39 2PX 0.22778 40 2PY 0.24070 41 2PZ 0.18809 42 3S 0.76341 43 3PX 0.51390 44 3PY 0.51725 45 3PZ 0.44887 46 4S 0.43914 47 4PX 0.18618 48 4PY 0.18090 49 4PZ 0.41494 50 5D 0 0.00418 51 5D+1 0.00878 52 5D-1 0.00787 53 5D+2 0.01760 54 5D-2 0.01759 55 4 C 1S 1.10335 56 2S 0.88530 57 2PX 0.20665 58 2PY 0.23159 59 2PZ 0.20102 60 3S 0.77582 61 3PX 0.47144 62 3PY 0.50273 63 3PZ 0.47127 64 4S 0.37682 65 4PX 0.11254 66 4PY 0.10959 67 4PZ 0.39152 68 5D 0 0.00628 69 5D+1 0.00996 70 5D-1 0.01568 71 5D+2 0.02417 72 5D-2 0.03888 73 5 O 1S 1.08392 74 2S 0.90918 75 2PX 0.27337 76 2PY 0.35174 77 2PZ 0.34799 78 3S 1.01810 79 3PX 0.60749 80 3PY 0.72376 81 3PZ 0.71529 82 4S 0.77412 83 4PX 0.31194 84 4PY 0.50793 85 4PZ 0.58658 86 5D 0 0.00210 87 5D+1 0.00350 88 5D-1 0.00228 89 5D+2 0.00275 90 5D-2 0.00765 91 6 H 1S 0.27672 92 2S 0.48499 93 3S 0.09842 94 4PX 0.01314 95 4PY 0.00564 96 4PZ 0.00733 97 7 H 1S 0.27594 98 2S 0.48485 99 3S 0.11155 100 4PX 0.00845 101 4PY 0.01092 102 4PZ 0.00684 103 8 H 1S 0.27594 104 2S 0.48485 105 3S 0.11155 106 4PX 0.00845 107 4PY 0.01092 108 4PZ 0.00684 109 9 H 1S 0.27672 110 2S 0.48499 111 3S 0.09842 112 4PX 0.01314 113 4PY 0.00564 114 4PZ 0.00733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865536 0.570468 -0.096063 -0.156645 0.356001 0.417622 2 C 0.570468 4.949099 0.479764 -0.096063 -0.074270 -0.042643 3 C -0.096063 0.479764 4.949099 0.570468 -0.074270 0.006451 4 C -0.156645 -0.096063 0.570468 4.865537 0.356001 0.004217 5 O 0.356001 -0.074270 -0.074270 0.356001 7.705761 -0.023680 6 H 0.417622 -0.042643 0.006451 0.004217 -0.023680 0.526327 7 H -0.035435 0.410399 -0.037455 0.008898 0.003924 -0.001369 8 H 0.008898 -0.037455 0.410399 -0.035435 0.003924 -0.000207 9 H 0.004217 0.006451 -0.042643 0.417622 -0.023680 -0.000482 7 8 9 1 C -0.035435 0.008898 0.004217 2 C 0.410399 -0.037455 0.006451 3 C -0.037455 0.410399 -0.042643 4 C 0.008898 -0.035435 0.417622 5 O 0.003924 0.003924 -0.023680 6 H -0.001369 -0.000207 -0.000482 7 H 0.552424 -0.002621 -0.000207 8 H -0.002621 0.552424 -0.001369 9 H -0.000207 -0.001369 0.526327 Mulliken charges: 1 1 C 0.065399 2 C -0.165750 3 C -0.165750 4 C 0.065399 5 O -0.229710 6 H 0.113763 7 H 0.101443 8 H 0.101443 9 H 0.113763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179163 2 C -0.064308 3 C -0.064308 4 C 0.179163 5 O -0.229710 Electronic spatial extent (au): = 290.5474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.6222 Z= 0.0000 Tot= 0.6222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0422 YY= -28.0557 ZZ= -31.7870 XY= 0.0000 XZ= -0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9195 YY= -0.0941 ZZ= -3.8254 XY= 0.0000 XZ= -0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.4585 ZZZ= -0.0006 XYY= 0.0000 XXY= 4.3360 XXZ= -0.0003 XZZ= 0.0000 YZZ= 3.3201 YYZ= 0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.9957 YYYY= -164.1325 ZZZZ= -33.8594 XXXY= 0.0000 XXXZ= 0.0013 YYYX= 0.0000 YYYZ= 0.0033 ZZZX= 0.0029 ZZZY= 0.0044 XXYY= -47.7304 XXZZ= -40.8188 YYZZ= -35.9431 XXYZ= 0.0004 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 1.609615939821D+02 E-N=-8.589048238556D+02 KE= 2.292361768552D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.186142 29.130646 2 O -10.219207 15.955353 3 O -10.219185 15.956664 4 O -10.171274 15.952280 5 O -10.170873 15.953526 6 O -1.112648 2.525727 7 O -0.801892 1.798825 8 O -0.747763 1.804569 9 O -0.601463 1.691773 10 O -0.571919 1.484403 11 O -0.544573 1.309646 12 O -0.451763 1.661391 13 O -0.448465 1.573212 14 O -0.415308 1.378211 15 O -0.401227 1.522217 16 O -0.375730 2.157495 17 O -0.283509 1.535418 18 O -0.234772 1.226731 19 V 0.006734 1.747900 20 V 0.059433 0.606820 21 V 0.063251 1.426195 22 V 0.085110 0.592811 23 V 0.090551 0.770830 24 V 0.104106 0.718225 25 V 0.153305 1.642484 26 V 0.185029 1.776681 27 V 0.250889 1.108155 28 V 0.304691 1.129005 29 V 0.326443 1.066005 30 V 0.353674 1.810325 31 V 0.391469 1.463379 32 V 0.391857 1.710893 33 V 0.392304 1.278417 34 V 0.437279 1.289262 35 V 0.460421 2.005302 36 V 0.471183 1.462602 37 V 0.498600 2.234466 38 V 0.500728 2.069951 39 V 0.543910 1.641384 40 V 0.591326 1.798826 41 V 0.627732 2.218646 42 V 0.642700 1.701013 43 V 0.649154 1.876947 44 V 0.708012 2.304680 45 V 0.727876 2.358397 46 V 0.789899 2.718319 47 V 0.797311 1.748841 48 V 0.816714 2.056322 49 V 0.846104 2.563747 50 V 0.885550 2.192298 51 V 0.962676 1.905944 52 V 1.030313 2.209545 53 V 1.081731 1.990318 54 V 1.114518 2.001045 55 V 1.139845 2.267891 56 V 1.163262 2.301388 57 V 1.216823 2.154894 58 V 1.348792 2.212951 59 V 1.440100 2.802130 60 V 1.463209 2.345484 61 V 1.482390 2.580659 62 V 1.541079 2.390548 63 V 1.556943 2.894000 64 V 1.571044 3.669796 65 V 1.612287 2.741352 66 V 1.645077 2.915454 67 V 1.660625 2.612598 68 V 1.679174 2.917294 69 V 1.745650 2.793415 70 V 1.818365 2.773675 71 V 1.843383 3.189011 72 V 1.858431 3.255625 73 V 1.878197 3.441916 74 V 1.969747 3.786582 75 V 2.004922 3.093928 76 V 2.042798 2.988320 77 V 2.172901 3.433417 78 V 2.190275 4.250628 79 V 2.285883 3.493261 80 V 2.289337 3.720334 81 V 2.377177 4.560231 82 V 2.522697 4.535271 83 V 2.545063 3.996899 84 V 2.557747 6.052805 85 V 2.624813 5.939072 86 V 2.634273 4.484974 87 V 2.648078 4.103114 88 V 2.674199 4.654520 89 V 2.684615 4.152228 90 V 2.702699 4.436771 91 V 2.715197 6.009916 92 V 2.941095 6.059371 93 V 2.974638 6.125917 94 V 3.022309 6.280872 95 V 3.134401 5.174584 96 V 3.141338 6.726551 97 V 3.169740 5.278494 98 V 3.332194 5.997591 99 V 3.415667 6.742483 100 V 3.427372 6.536170 101 V 3.506457 5.757432 102 V 3.918782 6.712216 103 V 3.945627 6.748405 104 V 4.000157 6.979385 105 V 4.067667 6.910505 106 V 4.324899 7.537553 107 V 4.810762 11.695376 108 V 5.303085 11.651922 109 V 5.774577 11.890403 110 V 23.611024 60.241925 111 V 23.819221 60.319123 112 V 24.162533 60.468448 113 V 24.231855 60.449855 114 V 49.838354 123.710379 Total kinetic energy from orbitals= 2.292361768552D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: furan_opt Storage needed: 39528 in NPA, 52425 in NBO (1703935523 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99905 -10.09629 2 C 1 S Val( 2S) 0.92517 -0.17762 3 C 1 S Ryd( 3S) 0.00219 0.78203 4 C 1 S Ryd( 4S) 0.00002 23.21138 5 C 1 px Val( 2p) 0.91933 -0.04313 6 C 1 px Ryd( 3p) 0.00475 1.17441 7 C 1 px Ryd( 4p) 0.00021 2.79955 8 C 1 py Val( 2p) 0.95255 -0.05138 9 C 1 py Ryd( 3p) 0.00821 0.81536 10 C 1 py Ryd( 4p) 0.00021 2.77820 11 C 1 pz Val( 2p) 1.05575 -0.12858 12 C 1 pz Ryd( 3p) 0.00335 0.53190 13 C 1 pz Ryd( 4p) 0.00013 2.55740 14 C 1 dxy Ryd( 3d) 0.00198 2.57542 15 C 1 dxz Ryd( 3d) 0.00131 1.56367 16 C 1 dyz Ryd( 3d) 0.00122 1.63807 17 C 1 dx2y2 Ryd( 3d) 0.00141 2.42307 18 C 1 dz2 Ryd( 3d) 0.00064 1.97954 19 C 2 S Cor( 1S) 1.99915 -10.03369 20 C 2 S Val( 2S) 0.97041 -0.16548 21 C 2 S Ryd( 3S) 0.00133 0.89381 22 C 2 S Ryd( 4S) 0.00001 23.31622 23 C 2 px Val( 2p) 1.08881 -0.05744 24 C 2 px Ryd( 3p) 0.00381 0.97790 25 C 2 px Ryd( 4p) 0.00016 2.93647 26 C 2 py Val( 2p) 1.14900 -0.06268 27 C 2 py Ryd( 3p) 0.00459 1.11439 28 C 2 py Ryd( 4p) 0.00010 2.95773 29 C 2 pz Val( 2p) 1.08377 -0.11260 30 C 2 pz Ryd( 3p) 0.00124 0.59879 31 C 2 pz Ryd( 4p) 0.00004 2.58174 32 C 2 dxy Ryd( 3d) 0.00079 2.43841 33 C 2 dxz Ryd( 3d) 0.00058 1.62563 34 C 2 dyz Ryd( 3d) 0.00071 1.67367 35 C 2 dx2y2 Ryd( 3d) 0.00066 2.61357 36 C 2 dz2 Ryd( 3d) 0.00046 2.13370 37 C 3 S Cor( 1S) 1.99915 -10.03369 38 C 3 S Val( 2S) 0.97041 -0.16548 39 C 3 S Ryd( 3S) 0.00133 0.89381 40 C 3 S Ryd( 4S) 0.00001 23.31623 41 C 3 px Val( 2p) 1.08881 -0.05744 42 C 3 px Ryd( 3p) 0.00381 0.97790 43 C 3 px Ryd( 4p) 0.00016 2.93647 44 C 3 py Val( 2p) 1.14900 -0.06268 45 C 3 py Ryd( 3p) 0.00459 1.11439 46 C 3 py Ryd( 4p) 0.00010 2.95773 47 C 3 pz Val( 2p) 1.08377 -0.11260 48 C 3 pz Ryd( 3p) 0.00124 0.59879 49 C 3 pz Ryd( 4p) 0.00004 2.58174 50 C 3 dxy Ryd( 3d) 0.00079 2.43841 51 C 3 dxz Ryd( 3d) 0.00058 1.62563 52 C 3 dyz Ryd( 3d) 0.00071 1.67367 53 C 3 dx2y2 Ryd( 3d) 0.00066 2.61357 54 C 3 dz2 Ryd( 3d) 0.00046 2.13370 55 C 4 S Cor( 1S) 1.99905 -10.09629 56 C 4 S Val( 2S) 0.92517 -0.17762 57 C 4 S Ryd( 3S) 0.00219 0.78203 58 C 4 S Ryd( 4S) 0.00002 23.21138 59 C 4 px Val( 2p) 0.91933 -0.04313 60 C 4 px Ryd( 3p) 0.00475 1.17441 61 C 4 px Ryd( 4p) 0.00021 2.79955 62 C 4 py Val( 2p) 0.95255 -0.05138 63 C 4 py Ryd( 3p) 0.00821 0.81536 64 C 4 py Ryd( 4p) 0.00021 2.77820 65 C 4 pz Val( 2p) 1.05574 -0.12858 66 C 4 pz Ryd( 3p) 0.00335 0.53190 67 C 4 pz Ryd( 4p) 0.00013 2.55740 68 C 4 dxy Ryd( 3d) 0.00198 2.57542 69 C 4 dxz Ryd( 3d) 0.00131 1.56367 70 C 4 dyz Ryd( 3d) 0.00122 1.63807 71 C 4 dx2y2 Ryd( 3d) 0.00141 2.42307 72 C 4 dz2 Ryd( 3d) 0.00064 1.97954 73 O 5 S Cor( 1S) 1.99974 -18.97839 74 O 5 S Val( 2S) 1.60364 -0.89424 75 O 5 S Ryd( 3S) 0.00019 2.03403 76 O 5 S Ryd( 4S) 0.00000 49.50178 77 O 5 px Val( 2p) 1.38651 -0.32501 78 O 5 px Ryd( 3p) 0.00112 1.19400 79 O 5 px Ryd( 4p) 0.00000 5.31157 80 O 5 py Val( 2p) 1.74867 -0.36539 81 O 5 py Ryd( 3p) 0.00234 0.95312 82 O 5 py Ryd( 4p) 0.00005 5.04034 83 O 5 pz Val( 2p) 1.70064 -0.32967 84 O 5 pz Ryd( 3p) 0.00082 0.88423 85 O 5 pz Ryd( 4p) 0.00000 4.76952 86 O 5 dxy Ryd( 3d) 0.00159 3.63022 87 O 5 dxz Ryd( 3d) 0.00036 2.93730 88 O 5 dyz Ryd( 3d) 0.00112 2.90384 89 O 5 dx2y2 Ryd( 3d) 0.00082 3.17028 90 O 5 dz2 Ryd( 3d) 0.00083 3.19288 91 H 6 S Val( 1S) 0.80709 0.03131 92 H 6 S Ryd( 2S) 0.00066 0.30600 93 H 6 S Ryd( 3S) 0.00020 2.04231 94 H 6 px Ryd( 2p) 0.00052 2.55048 95 H 6 py Ryd( 2p) 0.00021 2.01226 96 H 6 pz Ryd( 2p) 0.00026 1.58058 97 H 7 S Val( 1S) 0.78213 0.05995 98 H 7 S Ryd( 2S) 0.00068 0.33513 99 H 7 S Ryd( 3S) 0.00015 2.05952 100 H 7 px Ryd( 2p) 0.00025 2.20420 101 H 7 py Ryd( 2p) 0.00033 2.43148 102 H 7 pz Ryd( 2p) 0.00018 1.59127 103 H 8 S Val( 1S) 0.78213 0.05995 104 H 8 S Ryd( 2S) 0.00068 0.33513 105 H 8 S Ryd( 3S) 0.00015 2.05952 106 H 8 px Ryd( 2p) 0.00025 2.20420 107 H 8 py Ryd( 2p) 0.00033 2.43148 108 H 8 pz Ryd( 2p) 0.00018 1.59127 109 H 9 S Val( 1S) 0.80709 0.03131 110 H 9 S Ryd( 2S) 0.00066 0.30600 111 H 9 S Ryd( 3S) 0.00020 2.04231 112 H 9 px Ryd( 2p) 0.00052 2.55048 113 H 9 py Ryd( 2p) 0.00021 2.01226 114 H 9 pz Ryd( 2p) 0.00026 1.58058 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.12252 1.99905 3.85280 0.02563 5.87748 C 2 -0.30564 1.99915 4.29200 0.01449 6.30564 C 3 -0.30564 1.99915 4.29200 0.01449 6.30564 C 4 0.12252 1.99905 3.85280 0.02563 5.87748 O 5 -0.44844 1.99974 6.43947 0.00923 8.44844 H 6 0.19106 0.00000 0.80709 0.00185 0.80894 H 7 0.21628 0.00000 0.78213 0.00159 0.78372 H 8 0.21628 0.00000 0.78213 0.00159 0.78372 H 9 0.19106 0.00000 0.80709 0.00185 0.80894 ======================================================================= * Total * 0.00000 9.99614 25.90749 0.09636 36.00000 Natural Population -------------------------------------------------------- Core 9.99614 ( 99.9614% of 10) Valence 25.90749 ( 99.6442% of 26) Natural Minimal Basis 35.90364 ( 99.7323% of 36) Natural Rydberg Basis 0.09636 ( 0.2677% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.93)2p( 2.93)3p( 0.02)3d( 0.01) C 2 [core]2S( 0.97)2p( 3.32)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.32)3p( 0.01) C 4 [core]2S( 0.93)2p( 2.93)3p( 0.02)3d( 0.01) O 5 [core]2S( 1.60)2p( 4.84) H 6 1S( 0.81) H 7 1S( 0.78) H 8 1S( 0.78) H 9 1S( 0.81) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.92085 2.07915 5 10 0 3 2 2 0.66 2(2) 1.90 33.92085 2.07915 5 10 0 3 2 2 0.66 3(1) 1.80 35.29003 0.70997 5 11 0 2 1 2 0.25 4(2) 1.80 35.29003 0.70997 5 11 0 2 1 2 0.25 5(1) 1.70 35.29003 0.70997 5 11 0 2 0 2 0.25 6(2) 1.70 35.29003 0.70997 5 11 0 2 0 2 0.25 7(1) 1.60 35.29003 0.70997 5 11 0 2 0 2 0.25 8(2) 1.60 34.18756 1.81244 5 10 0 3 1 2 0.66 9(3) 1.60 35.29003 0.70997 5 11 0 2 0 2 0.25 10(1) 1.50 35.29003 0.70997 5 11 0 2 0 2 0.25 11(2) 1.50 34.18756 1.81244 5 10 0 3 1 2 0.66 12(3) 1.50 35.29003 0.70997 5 11 0 2 0 2 0.25 13(1) 1.70 35.29003 0.70997 5 11 0 2 0 2 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99616 ( 99.962% of 10) Valence Lewis 25.29387 ( 97.284% of 26) ================== ============================ Total Lewis 35.29003 ( 98.028% of 36) ----------------------------------------------------- Valence non-Lewis 0.65943 ( 1.832% of 36) Rydberg non-Lewis 0.05054 ( 0.140% of 36) ================== ============================ Total non-Lewis 0.70997 ( 1.972% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98685) BD ( 1) C 1 - C 2 ( 49.43%) 0.7031* C 1 s( 41.79%)p 1.39( 58.17%)d 0.00( 0.04%) -0.0002 -0.6464 -0.0108 -0.0006 -0.1377 -0.0365 0.0079 0.7490 -0.0193 -0.0002 0.0000 0.0000 0.0000 0.0130 0.0000 0.0000 0.0122 0.0099 ( 50.57%) 0.7111* C 2 s( 34.65%)p 1.88( 65.29%)d 0.00( 0.06%) 0.0000 -0.5885 -0.0156 -0.0001 0.3149 -0.0459 0.0006 -0.7427 0.0072 0.0013 0.0000 0.0000 0.0000 0.0079 0.0000 0.0000 0.0178 0.0144 2. (1.88105) BD ( 2) C 1 - C 2 ( 49.15%) 0.7011* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.9992 0.0307 0.0084 0.0000 0.0152 -0.0208 0.0000 0.0000 ( 50.85%) 0.7131* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.9993 0.0240 0.0044 0.0000 0.0007 0.0271 0.0000 0.0000 3. (1.99069) BD ( 1) C 1 - O 5 ( 30.69%) 0.5540* C 1 s( 24.04%)p 3.15( 75.71%)d 0.01( 0.25%) 0.0001 -0.4892 -0.0326 0.0013 -0.6740 0.0212 0.0119 -0.5429 0.0872 -0.0012 0.0001 0.0000 0.0000 -0.0400 0.0000 0.0000 -0.0142 0.0259 ( 69.31%) 0.8325* O 5 s( 31.34%)p 2.19( 68.58%)d 0.00( 0.08%) 0.0001 -0.5598 -0.0038 0.0002 0.7066 -0.0155 0.0005 0.4314 0.0144 -0.0031 0.0000 0.0000 0.0000 -0.0232 0.0000 0.0000 0.0024 0.0159 4. (1.98495) BD ( 1) C 1 - H 6 ( 59.79%) 0.7732* C 1 s( 34.18%)p 1.92( 65.78%)d 0.00( 0.05%) -0.0004 0.5841 -0.0229 0.0000 -0.7211 -0.0132 0.0020 0.3709 0.0016 -0.0022 0.0000 0.0000 0.0000 -0.0185 0.0000 0.0000 0.0078 -0.0081 ( 40.21%) 0.6341* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0011 0.0220 -0.0110 0.0000 5. (1.96915) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 33.26%)p 2.01( 66.69%)d 0.00( 0.05%) 0.0001 0.5767 0.0081 0.0003 0.8076 -0.0085 -0.0038 -0.1136 0.0419 -0.0018 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 0.0160 -0.0137 ( 50.00%) 0.7071* C 3 s( 33.26%)p 2.01( 66.69%)d 0.00( 0.05%) 0.0001 0.5767 0.0081 0.0003 -0.8076 0.0085 0.0038 -0.1136 0.0419 -0.0018 0.0000 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0160 -0.0137 6. (1.98234) BD ( 1) C 2 - H 7 ( 60.90%) 0.7804* C 2 s( 32.04%)p 2.12( 67.92%)d 0.00( 0.03%) 0.0003 -0.5658 0.0186 0.0004 0.4962 0.0078 0.0006 0.6579 0.0075 0.0005 -0.0001 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0029 0.0080 ( 39.10%) 0.6253* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0008 -0.0135 -0.0172 0.0000 7. (1.98685) BD ( 1) C 3 - C 4 ( 50.57%) 0.7111* C 3 s( 34.65%)p 1.88( 65.29%)d 0.00( 0.06%) 0.0000 0.5885 0.0156 0.0001 0.3149 -0.0459 0.0006 0.7427 -0.0072 -0.0013 -0.0001 0.0000 0.0000 0.0079 0.0000 0.0000 -0.0178 -0.0144 ( 49.43%) 0.7031* C 4 s( 41.79%)p 1.39( 58.17%)d 0.00( 0.04%) 0.0002 0.6464 0.0108 0.0006 -0.1377 -0.0365 0.0079 -0.7490 0.0193 0.0002 0.0001 0.0000 0.0000 0.0130 0.0000 0.0000 -0.0122 -0.0099 8. (1.88105) BD ( 2) C 3 - C 4 ( 50.85%) 0.7131* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.9993 0.0240 0.0044 0.0000 -0.0007 0.0271 0.0000 0.0000 ( 49.15%) 0.7011* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.9992 0.0307 0.0084 0.0000 -0.0152 -0.0208 0.0000 0.0000 9. (1.98234) BD ( 1) C 3 - H 8 ( 60.90%) 0.7804* C 3 s( 32.04%)p 2.12( 67.92%)d 0.00( 0.03%) 0.0003 -0.5658 0.0186 0.0004 -0.4962 -0.0078 -0.0006 0.6579 0.0075 0.0005 0.0000 0.0000 0.0000 0.0163 0.0000 0.0000 0.0029 0.0080 ( 39.10%) 0.6253* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0008 0.0135 -0.0172 0.0000 10. (1.99069) BD ( 1) C 4 - O 5 ( 30.69%) 0.5540* C 4 s( 24.04%)p 3.15( 75.71%)d 0.01( 0.25%) -0.0001 0.4892 0.0326 -0.0013 -0.6740 0.0212 0.0119 0.5429 -0.0872 0.0012 0.0000 0.0000 0.0000 -0.0400 0.0000 0.0000 0.0142 -0.0259 ( 69.31%) 0.8325* O 5 s( 31.34%)p 2.19( 68.58%)d 0.00( 0.08%) -0.0001 0.5598 0.0038 -0.0002 0.7066 -0.0155 0.0005 -0.4314 -0.0144 0.0031 0.0000 0.0000 0.0000 -0.0232 0.0000 0.0000 -0.0024 -0.0159 11. (1.98495) BD ( 1) C 4 - H 9 ( 59.79%) 0.7732* C 4 s( 34.18%)p 1.92( 65.78%)d 0.00( 0.05%) -0.0004 0.5841 -0.0229 0.0000 0.7211 0.0132 -0.0020 0.3709 0.0016 -0.0022 0.0000 0.0000 0.0000 0.0185 0.0000 0.0000 0.0078 -0.0081 ( 40.21%) 0.6341* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0011 -0.0220 -0.0110 0.0000 12. (1.99906) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99916) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99916) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99906) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99974) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.97126) LP ( 1) O 5 s( 37.29%)p 1.68( 62.68%)d 0.00( 0.03%) -0.0002 0.6106 -0.0041 0.0003 0.0000 0.0000 0.0000 0.7917 0.0062 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0168 0.0079 18. (1.70170) LP ( 2) O 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.9997 0.0029 -0.0008 0.0000 0.0000 -0.0247 0.0000 0.0000 19. (0.00464) RY*( 1) C 1 s( 8.20%)p 7.77( 63.78%)d 3.41( 28.01%) 0.0000 0.0026 0.2860 0.0148 0.0071 -0.7855 -0.0217 -0.0271 0.1294 0.0535 0.0000 0.0000 0.0000 -0.3367 0.0000 0.0000 0.4050 -0.0524 20. (0.00372) RY*( 2) C 1 s( 0.20%)p99.99( 97.18%)d13.09( 2.62%) 0.0000 -0.0299 0.0113 0.0313 -0.0596 -0.0966 0.0648 -0.0686 -0.9636 0.1464 0.0000 0.0001 0.0000 0.0548 0.0000 0.0000 0.1268 -0.0845 21. (0.00280) RY*( 3) C 1 s( 0.00%)p 1.00( 62.15%)d 0.61( 37.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0223 0.7815 0.1016 0.0000 -0.5478 -0.2800 0.0000 0.0001 22. (0.00148) RY*( 4) C 1 s( 0.00%)p 1.00( 22.30%)d 3.48( 77.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.4663 0.0747 0.0000 0.2465 0.8463 0.0000 -0.0001 23. (0.00048) RY*( 5) C 1 s( 74.39%)p 0.05( 3.57%)d 0.30( 22.04%) 0.0000 -0.0105 0.8619 -0.0302 -0.0419 0.0566 0.0951 0.0035 0.0097 0.1469 0.0000 0.0000 0.0000 0.1760 0.0000 0.0000 -0.3923 -0.1885 24. (0.00037) RY*( 6) C 1 s( 8.19%)p 2.88( 23.62%)d 8.32( 68.19%) 0.0000 -0.0103 0.2840 0.0337 -0.0265 0.3266 -0.1107 -0.0081 0.0429 -0.3386 0.0000 0.0000 0.0000 0.3548 0.0000 0.0000 0.7359 -0.1202 25. (0.00012) RY*( 7) C 1 s( 6.31%)p12.35( 77.93%)d 2.50( 15.76%) 0.0000 0.0111 0.0581 0.2442 0.0002 -0.2109 0.4924 -0.0108 -0.0893 -0.6959 0.0000 0.0000 0.0000 0.1093 0.0000 0.0000 -0.1785 0.3373 26. (0.00005) RY*( 8) C 1 s( 7.87%)p 3.33( 26.18%)d 8.38( 65.95%) 27. (0.00000) RY*( 9) C 1 s( 6.16%)p10.73( 66.07%)d 4.51( 27.77%) 28. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 15.83%)d 5.32( 84.17%) 29. (0.00000) RY*(11) C 1 s( 83.76%)p 0.12( 10.12%)d 0.07( 6.12%) 30. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 31. (0.00000) RY*(13) C 1 s( 4.90%)p 6.50( 31.90%)d12.88( 63.20%) 32. (0.00406) RY*( 1) C 2 s( 8.88%)p 9.33( 82.80%)d 0.94( 8.32%) 0.0000 0.0163 0.2973 0.0105 0.0227 -0.4120 -0.0567 0.0101 -0.8088 0.0167 0.0000 0.0001 0.0000 0.2866 0.0000 0.0000 -0.0214 -0.0241 33. (0.00119) RY*( 2) C 2 s( 0.00%)p 1.00( 56.19%)d 0.78( 43.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0200 0.7325 0.1578 0.0000 -0.6568 0.0820 0.0000 0.0000 34. (0.00110) RY*( 3) C 2 s( 0.97%)p99.99( 98.31%)d 0.75( 0.73%) 0.0000 -0.0107 0.0949 -0.0233 0.0289 0.8653 -0.2470 -0.0398 -0.4046 0.0846 0.0000 0.0000 0.0000 -0.0523 0.0000 0.0000 0.0280 -0.0614 35. (0.00025) RY*( 4) C 2 s( 68.08%)p 0.31( 21.19%)d 0.16( 10.73%) 0.0000 -0.0150 0.8123 -0.1442 -0.0269 0.0264 -0.2005 -0.0133 0.3558 -0.2085 0.0000 -0.0001 0.0000 0.1755 -0.0001 0.0000 0.1737 -0.2152 36. (0.00022) RY*( 5) C 2 s( 0.00%)p 1.00( 26.56%)d 2.77( 73.44%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0062 0.5145 0.0289 0.0000 0.4930 -0.7010 0.0001 0.0000 37. (0.00012) RY*( 6) C 2 s( 1.11%)p59.00( 65.65%)d29.86( 33.23%) 0.0000 -0.0051 0.0949 -0.0458 0.0162 0.2352 0.6201 -0.0136 -0.0271 -0.4642 0.0000 0.0000 0.0000 0.2832 0.0000 0.0000 -0.4966 0.0742 38. (0.00008) RY*( 7) C 2 s( 12.28%)p 5.69( 69.86%)d 1.45( 17.86%) 39. (0.00007) RY*( 8) C 2 s( 13.15%)p 0.94( 12.39%)d 5.66( 74.45%) 40. (0.00000) RY*( 9) C 2 s( 92.45%)p 0.06( 5.97%)d 0.02( 1.58%) 41. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 99.18%)d 0.01( 0.82%) 42. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 18.14%)d 4.51( 81.86%) 43. (0.00000) RY*(12) C 2 s( 0.04%)p99.99( 37.52%)d99.99( 62.44%) 44. (0.00001) RY*(13) C 2 s( 3.09%)p 2.07( 6.40%)d29.32( 90.51%) 45. (0.00406) RY*( 1) C 3 s( 8.88%)p 9.33( 82.80%)d 0.94( 8.32%) 0.0000 0.0163 0.2973 0.0105 -0.0227 0.4120 0.0567 0.0101 -0.8088 0.0167 0.0000 0.0000 0.0000 -0.2866 0.0000 0.0000 -0.0214 -0.0241 46. (0.00119) RY*( 2) C 3 s( 0.00%)p 1.00( 56.19%)d 0.78( 43.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 0.7325 0.1578 0.0000 0.6568 0.0820 0.0000 0.0000 47. (0.00110) RY*( 3) C 3 s( 0.97%)p99.99( 98.31%)d 0.75( 0.73%) 0.0000 -0.0107 0.0949 -0.0233 -0.0289 -0.8653 0.2470 -0.0398 -0.4046 0.0846 0.0000 0.0000 0.0000 0.0523 0.0000 0.0000 0.0280 -0.0614 48. (0.00025) RY*( 4) C 3 s( 68.08%)p 0.31( 21.19%)d 0.16( 10.73%) 0.0000 -0.0150 0.8123 -0.1442 0.0269 -0.0264 0.2005 -0.0133 0.3558 -0.2085 0.0000 0.0000 0.0000 -0.1755 0.0000 0.0000 0.1737 -0.2152 49. (0.00022) RY*( 5) C 3 s( 0.00%)p 1.00( 26.56%)d 2.77( 73.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.5145 -0.0289 0.0000 0.4930 0.7010 0.0000 -0.0001 50. (0.00012) RY*( 6) C 3 s( 1.11%)p59.00( 65.65%)d29.86( 33.23%) 0.0000 -0.0051 0.0949 -0.0458 -0.0162 -0.2352 -0.6201 -0.0136 -0.0271 -0.4642 0.0000 0.0000 0.0000 -0.2832 0.0000 0.0000 -0.4966 0.0742 51. (0.00008) RY*( 7) C 3 s( 12.28%)p 5.69( 69.86%)d 1.45( 17.86%) 52. (0.00007) RY*( 8) C 3 s( 13.15%)p 0.94( 12.39%)d 5.66( 74.45%) 53. (0.00000) RY*( 9) C 3 s( 92.45%)p 0.06( 5.97%)d 0.02( 1.58%) 54. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 99.18%)d 0.01( 0.82%) 55. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 18.14%)d 4.51( 81.86%) 56. (0.00000) RY*(12) C 3 s( 0.04%)p99.99( 37.52%)d99.99( 62.44%) 57. (0.00001) RY*(13) C 3 s( 3.09%)p 2.07( 6.40%)d29.32( 90.51%) 58. (0.00464) RY*( 1) C 4 s( 8.20%)p 7.77( 63.78%)d 3.41( 28.01%) 0.0000 0.0026 0.2860 0.0148 -0.0071 0.7855 0.0217 -0.0271 0.1294 0.0535 0.0000 0.0000 0.0000 0.3367 0.0000 0.0000 0.4050 -0.0524 59. (0.00372) RY*( 2) C 4 s( 0.20%)p99.99( 97.18%)d13.09( 2.62%) 0.0000 -0.0299 0.0113 0.0313 0.0596 0.0966 -0.0648 -0.0686 -0.9636 0.1464 0.0000 0.0000 0.0000 -0.0548 0.0000 0.0000 0.1268 -0.0845 60. (0.00280) RY*( 3) C 4 s( 0.00%)p 1.00( 62.15%)d 0.61( 37.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0223 0.7815 0.1016 0.0000 0.5478 -0.2800 0.0000 0.0000 61. (0.00148) RY*( 4) C 4 s( 0.00%)p 1.00( 22.30%)d 3.48( 77.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.4663 0.0747 0.0000 -0.2465 0.8463 -0.0001 -0.0001 62. (0.00048) RY*( 5) C 4 s( 74.39%)p 0.05( 3.57%)d 0.30( 22.04%) 0.0000 -0.0105 0.8619 -0.0302 0.0419 -0.0566 -0.0951 0.0035 0.0097 0.1469 0.0000 0.0000 0.0000 -0.1760 0.0000 0.0000 -0.3923 -0.1885 63. (0.00037) RY*( 6) C 4 s( 8.19%)p 2.88( 23.61%)d 8.32( 68.19%) 0.0000 -0.0103 0.2841 0.0337 0.0265 -0.3266 0.1107 -0.0081 0.0429 -0.3386 0.0000 0.0000 0.0000 -0.3548 0.0000 0.0000 0.7359 -0.1202 64. (0.00012) RY*( 7) C 4 s( 6.31%)p12.35( 77.93%)d 2.50( 15.76%) 0.0000 0.0111 0.0581 0.2442 -0.0002 0.2109 -0.4924 -0.0108 -0.0893 -0.6959 0.0000 0.0000 0.0001 -0.1093 0.0000 0.0000 -0.1785 0.3373 65. (0.00005) RY*( 8) C 4 s( 7.87%)p 3.33( 26.18%)d 8.38( 65.95%) 66. (0.00000) RY*( 9) C 4 s( 6.16%)p10.73( 66.07%)d 4.51( 27.77%) 67. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 15.83%)d 5.32( 84.17%) 68. (0.00000) RY*(11) C 4 s( 83.76%)p 0.12( 10.12%)d 0.07( 6.12%) 69. (0.00000) RY*(12) C 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 70. (0.00000) RY*(13) C 4 s( 4.90%)p 6.50( 31.90%)d12.88( 63.20%) 71. (0.00207) RY*( 1) O 5 s( 2.90%)p29.76( 86.38%)d 3.69( 10.72%) 0.0000 -0.0147 0.1697 0.0041 0.0000 0.0000 0.0000 0.0133 -0.9287 -0.0335 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.3226 -0.0558 72. (0.00088) RY*( 2) O 5 s( 0.00%)p 1.00( 91.37%)d 0.09( 8.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0045 0.9557 0.0163 0.0000 0.0000 0.2938 0.0000 0.0000 73. (0.00050) RY*( 3) O 5 s( 0.00%)p 1.00( 90.08%)d 0.11( 9.92%) 0.0000 0.0000 0.0000 0.0000 0.0105 0.9468 0.0653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3150 0.0000 0.0000 0.0000 0.0000 74. (0.00036) RY*( 4) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0001 1.0000 0.0000 0.0000 -0.0001 75. (0.00011) RY*( 5) O 5 s( 66.57%)p 0.01( 0.83%)d 0.49( 32.60%) 0.0000 -0.0008 0.8156 0.0243 0.0000 0.0000 0.0000 0.0186 -0.0044 -0.0890 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4998 -0.2761 76. (0.00007) RY*( 6) O 5 s( 0.00%)p 1.00( 10.53%)d 8.49( 89.47%) 77. (0.00002) RY*( 7) O 5 s( 4.54%)p 2.97( 13.46%)d18.07( 82.01%) 78. (0.00000) RY*( 8) O 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 79. (0.00000) RY*( 9) O 5 s( 99.38%)p 0.00( 0.01%)d 0.01( 0.61%) 80. (0.00000) RY*(10) O 5 s( 2.75%)p31.29( 86.08%)d 4.06( 11.17%) 81. (0.00000) RY*(11) O 5 s( 0.00%)p 1.00( 8.70%)d10.50( 91.30%) 82. (0.00000) RY*(12) O 5 s( 23.89%)p 0.56( 13.29%)d 2.63( 62.82%) 83. (0.00000) RY*(13) O 5 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 84. (0.00068) RY*( 1) H 6 s( 97.49%)p 0.03( 2.51%) 0.0029 0.9874 -0.0010 -0.0583 0.1474 0.0000 85. (0.00026) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 86. (0.00022) RY*( 3) H 6 s( 84.64%)p 0.18( 15.36%) 0.0051 0.0041 0.9200 -0.3566 -0.1627 0.0000 87. (0.00009) RY*( 4) H 6 s( 4.57%)p20.90( 95.43%) 88. (0.00008) RY*( 5) H 6 s( 13.36%)p 6.48( 86.64%) 89. (0.00071) RY*( 1) H 7 s( 96.30%)p 0.04( 3.70%) 0.0034 0.9813 0.0021 -0.1036 -0.1622 0.0000 90. (0.00018) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 1.0000 91. (0.00016) RY*( 3) H 7 s( 95.04%)p 0.05( 4.96%) 0.0001 -0.0056 0.9749 -0.1965 0.1045 0.0000 92. (0.00012) RY*( 4) H 7 s( 4.86%)p19.56( 95.14%) -0.0007 -0.0142 0.2201 0.7824 -0.5825 0.0000 93. (0.00004) RY*( 5) H 7 s( 3.84%)p25.02( 96.16%) 94. (0.00071) RY*( 1) H 8 s( 96.30%)p 0.04( 3.70%) 0.0034 0.9813 0.0021 0.1036 -0.1622 0.0000 95. (0.00018) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 1.0000 96. (0.00016) RY*( 3) H 8 s( 95.05%)p 0.05( 4.95%) 0.0001 -0.0056 0.9749 0.1965 0.1045 0.0000 97. (0.00012) RY*( 4) H 8 s( 4.86%)p19.56( 95.14%) -0.0007 -0.0142 0.2201 -0.7824 -0.5825 0.0001 98. (0.00004) RY*( 5) H 8 s( 3.84%)p25.02( 96.16%) 99. (0.00068) RY*( 1) H 9 s( 97.49%)p 0.03( 2.51%) 0.0029 0.9874 -0.0010 0.0583 0.1474 0.0000 100. (0.00026) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 1.0000 101. (0.00022) RY*( 3) H 9 s( 84.64%)p 0.18( 15.36%) 0.0051 0.0041 0.9200 0.3566 -0.1627 0.0000 102. (0.00009) RY*( 4) H 9 s( 4.57%)p20.90( 95.43%) 103. (0.00008) RY*( 5) H 9 s( 13.36%)p 6.48( 86.64%) 104. (0.01425) BD*( 1) C 1 - C 2 ( 50.57%) 0.7111* C 1 s( 41.79%)p 1.39( 58.17%)d 0.00( 0.04%) -0.0002 -0.6464 -0.0108 -0.0006 -0.1377 -0.0365 0.0079 0.7490 -0.0193 -0.0002 0.0000 0.0000 0.0000 0.0130 0.0000 0.0000 0.0122 0.0099 ( 49.43%) -0.7031* C 2 s( 34.65%)p 1.88( 65.29%)d 0.00( 0.06%) 0.0000 -0.5885 -0.0156 -0.0001 0.3149 -0.0459 0.0006 -0.7427 0.0072 0.0013 0.0000 0.0000 0.0000 0.0079 0.0000 0.0000 0.0178 0.0144 105. (0.26135) BD*( 2) C 1 - C 2 ( 50.85%) 0.7131* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.9992 0.0307 0.0084 0.0000 0.0152 -0.0208 0.0000 0.0000 ( 49.15%) -0.7011* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.9993 0.0240 0.0044 0.0000 0.0007 0.0271 0.0000 0.0000 106. (0.01997) BD*( 1) C 1 - O 5 ( 69.31%) 0.8325* C 1 s( 24.04%)p 3.15( 75.71%)d 0.01( 0.25%) 0.0001 -0.4892 -0.0326 0.0013 -0.6740 0.0212 0.0119 -0.5429 0.0872 -0.0012 0.0001 0.0000 0.0000 -0.0400 0.0000 0.0000 -0.0142 0.0259 ( 30.69%) -0.5540* O 5 s( 31.34%)p 2.19( 68.58%)d 0.00( 0.08%) 0.0001 -0.5598 -0.0038 0.0002 0.7066 -0.0155 0.0005 0.4314 0.0144 -0.0031 0.0000 0.0000 0.0000 -0.0232 0.0000 0.0000 0.0024 0.0159 107. (0.01587) BD*( 1) C 1 - H 6 ( 40.21%) 0.6341* C 1 s( 34.18%)p 1.92( 65.78%)d 0.00( 0.05%) 0.0004 -0.5841 0.0229 0.0000 0.7211 0.0132 -0.0020 -0.3709 -0.0016 0.0022 0.0000 0.0000 0.0000 0.0185 0.0000 0.0000 -0.0078 0.0081 ( 59.79%) -0.7732* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0000 -0.0011 -0.0220 0.0110 0.0000 108. (0.01213) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 33.26%)p 2.01( 66.69%)d 0.00( 0.05%) -0.0001 -0.5767 -0.0081 -0.0003 -0.8076 0.0085 0.0038 0.1136 -0.0419 0.0018 0.0000 0.0000 0.0000 -0.0040 0.0000 0.0000 -0.0160 0.0137 ( 50.00%) -0.7071* C 3 s( 33.26%)p 2.01( 66.69%)d 0.00( 0.05%) -0.0001 -0.5767 -0.0081 -0.0003 0.8076 -0.0085 -0.0038 0.1136 -0.0419 0.0018 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 -0.0160 0.0137 109. (0.01221) BD*( 1) C 2 - H 7 ( 39.10%) 0.6253* C 2 s( 32.04%)p 2.12( 67.92%)d 0.00( 0.03%) -0.0003 0.5658 -0.0186 -0.0004 -0.4962 -0.0078 -0.0006 -0.6579 -0.0075 -0.0005 0.0001 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0029 -0.0080 ( 60.90%) -0.7804* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0008 0.0135 0.0172 0.0000 110. (0.01425) BD*( 1) C 3 - C 4 ( 49.43%) 0.7031* C 3 s( 34.65%)p 1.88( 65.29%)d 0.00( 0.06%) 0.0000 -0.5885 -0.0156 -0.0001 -0.3149 0.0459 -0.0006 -0.7427 0.0072 0.0013 0.0001 0.0000 0.0000 -0.0079 0.0000 0.0000 0.0178 0.0144 ( 50.57%) -0.7111* C 4 s( 41.79%)p 1.39( 58.17%)d 0.00( 0.04%) -0.0002 -0.6464 -0.0108 -0.0006 0.1377 0.0365 -0.0079 0.7490 -0.0193 -0.0002 -0.0001 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0122 0.0099 111. (0.26135) BD*( 2) C 3 - C 4 ( 49.15%) 0.7011* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.9993 -0.0240 -0.0044 0.0000 0.0007 -0.0271 0.0000 0.0000 ( 50.85%) -0.7131* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.9992 -0.0307 -0.0084 0.0000 0.0152 0.0208 0.0000 0.0000 112. (0.01221) BD*( 1) C 3 - H 8 ( 39.10%) 0.6253* C 3 s( 32.04%)p 2.12( 67.92%)d 0.00( 0.03%) -0.0003 0.5658 -0.0186 -0.0004 0.4962 0.0078 0.0006 -0.6579 -0.0075 -0.0005 0.0000 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0029 -0.0080 ( 60.90%) -0.7804* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0008 -0.0135 0.0172 0.0000 113. (0.01997) BD*( 1) C 4 - O 5 ( 69.31%) 0.8325* C 4 s( 24.04%)p 3.15( 75.71%)d 0.01( 0.25%) -0.0001 0.4892 0.0326 -0.0013 -0.6740 0.0212 0.0119 0.5429 -0.0872 0.0012 0.0000 0.0000 0.0000 -0.0400 0.0000 0.0000 0.0142 -0.0259 ( 30.69%) -0.5540* O 5 s( 31.34%)p 2.19( 68.58%)d 0.00( 0.08%) -0.0001 0.5598 0.0038 -0.0002 0.7066 -0.0155 0.0005 -0.4314 -0.0144 0.0031 0.0000 0.0000 0.0000 -0.0232 0.0000 0.0000 -0.0024 -0.0159 114. (0.01587) BD*( 1) C 4 - H 9 ( 40.21%) 0.6341* C 4 s( 34.18%)p 1.92( 65.78%)d 0.00( 0.05%) 0.0004 -0.5841 0.0229 0.0000 -0.7211 -0.0132 0.0020 -0.3709 -0.0016 0.0022 0.0000 0.0000 0.0000 -0.0185 0.0000 0.0000 -0.0078 0.0081 ( 59.79%) -0.7732* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0000 -0.0011 0.0220 0.0110 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 286.1 90.0 282.8 3.3 90.0 110.2 4.1 2. BD ( 2) C 1 - C 2 90.0 286.1 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - O 5 90.0 36.6 90.0 35.5 1.1 90.0 212.6 4.0 5. BD ( 1) C 2 - C 3 90.0 0.0 90.0 354.7 5.3 90.0 185.3 5.3 7. BD ( 1) C 3 - C 4 90.0 73.9 90.0 69.8 4.1 90.0 257.2 3.3 8. BD ( 2) C 3 - C 4 90.0 73.9 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - O 5 90.0 143.4 90.0 144.5 1.1 90.0 327.4 4.0 17. LP ( 1) O 5 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 2) O 5 -- -- 0.0 0.0 -- -- -- -- 105. BD*( 2) C 1 - C 2 90.0 286.1 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 3 - C 4 90.0 73.9 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 45. RY*( 1) C 3 1.17 2.21 0.045 1. BD ( 1) C 1 - C 2 / 47. RY*( 3) C 3 0.58 2.07 0.031 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - H 6 2.05 1.15 0.043 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 2 - C 3 1.97 1.24 0.044 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 2 - H 7 1.52 1.18 0.038 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 3 - H 8 3.89 1.18 0.060 2. BD ( 2) C 1 - C 2 / 46. RY*( 2) C 3 1.64 1.23 0.041 2. BD ( 2) C 1 - C 2 / 72. RY*( 2) O 5 0.74 1.29 0.028 2. BD ( 2) C 1 - C 2 /111. BD*( 2) C 3 - C 4 15.50 0.30 0.063 3. BD ( 1) C 1 - O 5 / 34. RY*( 3) C 2 1.00 2.24 0.042 3. BD ( 1) C 1 - O 5 / 58. RY*( 1) C 4 0.68 2.42 0.036 3. BD ( 1) C 1 - O 5 / 59. RY*( 2) C 4 2.39 1.88 0.060 3. BD ( 1) C 1 - O 5 /104. BD*( 1) C 1 - C 2 0.60 1.49 0.027 3. BD ( 1) C 1 - O 5 /109. BD*( 1) C 2 - H 7 2.54 1.34 0.052 3. BD ( 1) C 1 - O 5 /114. BD*( 1) C 4 - H 9 1.91 1.32 0.045 4. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 1.16 2.04 0.043 4. BD ( 1) C 1 - H 6 / 71. RY*( 1) O 5 0.61 1.71 0.029 4. BD ( 1) C 1 - H 6 /104. BD*( 1) C 1 - C 2 1.28 1.16 0.034 4. BD ( 1) C 1 - H 6 /108. BD*( 1) C 2 - C 3 1.78 1.07 0.039 4. BD ( 1) C 1 - H 6 /113. BD*( 1) C 4 - O 5 3.22 0.91 0.048 5. BD ( 1) C 2 - C 3 / 19. RY*( 1) C 1 0.63 2.18 0.033 5. BD ( 1) C 2 - C 3 / 58. RY*( 1) C 4 0.63 2.18 0.033 5. BD ( 1) C 2 - C 3 /104. BD*( 1) C 1 - C 2 2.19 1.26 0.047 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - O 5 1.92 1.01 0.039 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - H 6 5.04 1.09 0.066 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 2 - H 7 1.03 1.11 0.030 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 3 - C 4 2.19 1.26 0.047 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 3 - H 8 1.03 1.11 0.030 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 4 - O 5 1.92 1.01 0.039 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 4 - H 9 5.04 1.09 0.066 6. BD ( 1) C 2 - H 7 / 19. RY*( 1) C 1 1.11 2.07 0.043 6. BD ( 1) C 2 - H 7 / 25. RY*( 7) C 1 0.63 4.46 0.048 6. BD ( 1) C 2 - H 7 / 45. RY*( 1) C 3 1.19 2.02 0.044 6. BD ( 1) C 2 - H 7 /104. BD*( 1) C 1 - C 2 1.14 1.14 0.032 6. BD ( 1) C 2 - H 7 /106. BD*( 1) C 1 - O 5 2.87 0.89 0.045 6. BD ( 1) C 2 - H 7 /108. BD*( 1) C 2 - C 3 0.62 1.05 0.023 6. BD ( 1) C 2 - H 7 /110. BD*( 1) C 3 - C 4 1.50 1.14 0.037 7. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 1.17 2.21 0.045 7. BD ( 1) C 3 - C 4 / 34. RY*( 3) C 2 0.58 2.07 0.031 7. BD ( 1) C 3 - C 4 /108. BD*( 1) C 2 - C 3 1.97 1.24 0.044 7. BD ( 1) C 3 - C 4 /109. BD*( 1) C 2 - H 7 3.89 1.18 0.060 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 3 - H 8 1.52 1.18 0.038 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 4 - H 9 2.05 1.15 0.043 8. BD ( 2) C 3 - C 4 / 33. RY*( 2) C 2 1.64 1.23 0.041 8. BD ( 2) C 3 - C 4 / 72. RY*( 2) O 5 0.74 1.29 0.028 8. BD ( 2) C 3 - C 4 /105. BD*( 2) C 1 - C 2 15.50 0.30 0.063 9. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 1.19 2.02 0.044 9. BD ( 1) C 3 - H 8 / 58. RY*( 1) C 4 1.11 2.07 0.043 9. BD ( 1) C 3 - H 8 / 64. RY*( 7) C 4 0.63 4.46 0.048 9. BD ( 1) C 3 - H 8 /104. BD*( 1) C 1 - C 2 1.50 1.14 0.037 9. BD ( 1) C 3 - H 8 /108. BD*( 1) C 2 - C 3 0.62 1.05 0.023 9. BD ( 1) C 3 - H 8 /110. BD*( 1) C 3 - C 4 1.14 1.14 0.032 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 4 - O 5 2.87 0.89 0.045 10. BD ( 1) C 4 - O 5 / 19. RY*( 1) C 1 0.68 2.42 0.036 10. BD ( 1) C 4 - O 5 / 20. RY*( 2) C 1 2.39 1.88 0.060 10. BD ( 1) C 4 - O 5 / 47. RY*( 3) C 3 1.00 2.24 0.042 10. BD ( 1) C 4 - O 5 /107. BD*( 1) C 1 - H 6 1.91 1.32 0.045 10. BD ( 1) C 4 - O 5 /110. BD*( 1) C 3 - C 4 0.60 1.49 0.027 10. BD ( 1) C 4 - O 5 /112. BD*( 1) C 3 - H 8 2.54 1.34 0.052 11. BD ( 1) C 4 - H 9 / 45. RY*( 1) C 3 1.16 2.04 0.043 11. BD ( 1) C 4 - H 9 / 71. RY*( 1) O 5 0.61 1.71 0.029 11. BD ( 1) C 4 - H 9 /106. BD*( 1) C 1 - O 5 3.22 0.91 0.048 11. BD ( 1) C 4 - H 9 /108. BD*( 1) C 2 - C 3 1.78 1.07 0.039 11. BD ( 1) C 4 - H 9 /110. BD*( 1) C 3 - C 4 1.28 1.16 0.034 12. CR ( 1) C 1 / 32. RY*( 1) C 2 0.73 11.58 0.082 12. CR ( 1) C 1 / 34. RY*( 3) C 2 1.32 11.45 0.110 12. CR ( 1) C 1 /104. BD*( 1) C 1 - C 2 0.96 10.70 0.091 12. CR ( 1) C 1 /106. BD*( 1) C 1 - O 5 0.81 10.46 0.082 12. CR ( 1) C 1 /109. BD*( 1) C 2 - H 7 0.77 10.55 0.081 12. CR ( 1) C 1 /113. BD*( 1) C 4 - O 5 1.15 10.46 0.099 13. CR ( 1) C 2 / 20. RY*( 2) C 1 1.60 11.03 0.119 13. CR ( 1) C 2 / 47. RY*( 3) C 3 1.01 11.38 0.096 13. CR ( 1) C 2 / 91. RY*( 3) H 7 0.74 12.10 0.084 13. CR ( 1) C 2 /107. BD*( 1) C 1 - H 6 1.01 10.47 0.092 13. CR ( 1) C 2 /112. BD*( 1) C 3 - H 8 0.64 10.49 0.073 14. CR ( 1) C 3 / 34. RY*( 3) C 2 1.01 11.38 0.096 14. CR ( 1) C 3 / 59. RY*( 2) C 4 1.60 11.03 0.119 14. CR ( 1) C 3 / 96. RY*( 3) H 8 0.74 12.10 0.084 14. CR ( 1) C 3 /109. BD*( 1) C 2 - H 7 0.64 10.49 0.073 14. CR ( 1) C 3 /114. BD*( 1) C 4 - H 9 1.01 10.47 0.092 15. CR ( 1) C 4 / 45. RY*( 1) C 3 0.73 11.58 0.082 15. CR ( 1) C 4 / 47. RY*( 3) C 3 1.32 11.45 0.110 15. CR ( 1) C 4 /106. BD*( 1) C 1 - O 5 1.15 10.46 0.099 15. CR ( 1) C 4 /110. BD*( 1) C 3 - C 4 0.96 10.70 0.091 15. CR ( 1) C 4 /112. BD*( 1) C 3 - H 8 0.77 10.55 0.081 15. CR ( 1) C 4 /113. BD*( 1) C 4 - O 5 0.81 10.46 0.082 16. CR ( 1) O 5 / 20. RY*( 2) C 1 1.44 19.98 0.152 16. CR ( 1) O 5 / 59. RY*( 2) C 4 1.44 19.98 0.152 17. LP ( 1) O 5 / 19. RY*( 1) C 1 1.22 2.11 0.046 17. LP ( 1) O 5 / 20. RY*( 2) C 1 1.65 1.57 0.046 17. LP ( 1) O 5 / 58. RY*( 1) C 4 1.22 2.11 0.046 17. LP ( 1) O 5 / 59. RY*( 2) C 4 1.65 1.57 0.046 17. LP ( 1) O 5 /104. BD*( 1) C 1 - C 2 3.25 1.18 0.055 17. LP ( 1) O 5 /107. BD*( 1) C 1 - H 6 1.59 1.01 0.036 17. LP ( 1) O 5 /110. BD*( 1) C 3 - C 4 3.25 1.18 0.055 17. LP ( 1) O 5 /114. BD*( 1) C 4 - H 9 1.59 1.01 0.036 18. LP ( 2) O 5 / 21. RY*( 3) C 1 3.39 1.17 0.061 18. LP ( 2) O 5 / 60. RY*( 3) C 4 3.39 1.17 0.061 18. LP ( 2) O 5 /105. BD*( 2) C 1 - C 2 27.30 0.36 0.089 18. LP ( 2) O 5 /111. BD*( 2) C 3 - C 4 27.30 0.36 0.089 105. BD*( 2) C 1 - C 2 / 22. RY*( 4) C 1 1.00 1.32 0.090 105. BD*( 2) C 1 - C 2 / 36. RY*( 5) C 2 1.02 1.31 0.090 111. BD*( 2) C 3 - C 4 / 49. RY*( 5) C 3 1.02 1.31 0.090 111. BD*( 2) C 3 - C 4 / 61. RY*( 4) C 4 1.00 1.32 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H4O) 1. BD ( 1) C 1 - C 2 1.98685 -0.72205 112(v),107(g),108(g),109(g) 45(v),47(v) 2. BD ( 2) C 1 - C 2 1.88105 -0.27229 111(v),46(v),72(v) 3. BD ( 1) C 1 - O 5 1.99069 -0.88750 109(v),59(v),114(v),34(v) 58(v),104(g) 4. BD ( 1) C 1 - H 6 1.98495 -0.55420 113(v),108(v),104(g),32(v) 71(v) 5. BD ( 1) C 2 - C 3 1.96915 -0.65258 107(v),114(v),104(g),110(g) 106(v),113(v),109(g),112(g) 19(v),58(v) 6. BD ( 1) C 2 - H 7 1.98234 -0.53405 106(v),110(v),45(v),104(g) 19(v),25(v),108(g) 7. BD ( 1) C 3 - C 4 1.98685 -0.72205 109(v),114(g),108(g),112(g) 32(v),34(v) 8. BD ( 2) C 3 - C 4 1.88105 -0.27229 105(v),33(v),72(v) 9. BD ( 1) C 3 - H 8 1.98234 -0.53405 113(v),104(v),32(v),110(g) 58(v),64(v),108(g) 10. BD ( 1) C 4 - O 5 1.99069 -0.88750 112(v),20(v),107(v),47(v) 19(v),110(g) 11. BD ( 1) C 4 - H 9 1.98495 -0.55420 106(v),108(v),110(g),45(v) 71(v) 12. CR ( 1) C 1 1.99906 -10.09653 34(v),113(v),104(g),106(g) 109(v),32(v) 13. CR ( 1) C 2 1.99916 -10.03385 20(v),107(v),47(v),91(v) 112(v),104(g) 14. CR ( 1) C 3 1.99916 -10.03385 59(v),114(v),34(v),96(v) 109(v),110(g) 15. CR ( 1) C 4 1.99906 -10.09653 47(v),106(v),110(g),113(g) 112(v),45(v) 16. CR ( 1) O 5 1.99974 -18.97902 20(v),59(v) 17. LP ( 1) O 5 1.97126 -0.57536 104(v),110(v),20(v),59(v) 107(v),114(v),19(v),58(v) 18. LP ( 2) O 5 1.70170 -0.33022 105(v),111(v),21(v),60(v) 19. RY*( 1) C 1 0.00464 1.53182 20. RY*( 2) C 1 0.00372 0.99697 21. RY*( 3) C 1 0.00280 0.84169 22. RY*( 4) C 1 0.00148 1.34798 23. RY*( 5) C 1 0.00048 1.06576 24. RY*( 6) C 1 0.00037 2.80967 25. RY*( 7) C 1 0.00012 3.92613 26. RY*( 8) C 1 0.00005 2.89213 27. RY*( 9) C 1 0.00000 3.76572 28. RY*( 10) C 1 0.00000 1.48113 29. RY*( 11) C 1 0.00000 19.39730 30. RY*( 12) C 1 0.00000 2.62267 31. RY*( 13) C 1 0.00000 2.11955 32. RY*( 1) C 2 0.00406 1.48607 33. RY*( 2) C 2 0.00119 0.96072 34. RY*( 3) C 2 0.00110 1.35004 35. RY*( 4) C 2 0.00025 1.54161 36. RY*( 5) C 2 0.00022 1.33662 37. RY*( 6) C 2 0.00012 2.89940 38. RY*( 7) C 2 0.00008 3.62028 39. RY*( 8) C 2 0.00007 2.60403 40. RY*( 9) C 2 0.00000 21.46369 41. RY*( 10) C 2 0.00000 2.66995 42. RY*( 11) C 2 0.00000 1.51428 43. RY*( 12) C 2 0.00000 2.17433 44. RY*( 13) C 2 0.00001 2.22549 45. RY*( 1) C 3 0.00406 1.48607 46. RY*( 2) C 3 0.00119 0.96072 47. RY*( 3) C 3 0.00110 1.35004 48. RY*( 4) C 3 0.00025 1.54161 49. RY*( 5) C 3 0.00022 1.33662 50. RY*( 6) C 3 0.00012 2.89940 51. RY*( 7) C 3 0.00008 3.62028 52. RY*( 8) C 3 0.00007 2.60404 53. RY*( 9) C 3 0.00000 21.46369 54. RY*( 10) C 3 0.00000 2.66995 55. RY*( 11) C 3 0.00000 1.51428 56. RY*( 12) C 3 0.00000 2.17433 57. RY*( 13) C 3 0.00001 2.22549 58. RY*( 1) C 4 0.00464 1.53181 59. RY*( 2) C 4 0.00372 0.99697 60. RY*( 3) C 4 0.00280 0.84170 61. RY*( 4) C 4 0.00148 1.34797 62. RY*( 5) C 4 0.00048 1.06579 63. RY*( 6) C 4 0.00037 2.80965 64. RY*( 7) C 4 0.00012 3.92612 65. RY*( 8) C 4 0.00005 2.89214 66. RY*( 9) C 4 0.00000 3.76571 67. RY*( 10) C 4 0.00000 1.48113 68. RY*( 11) C 4 0.00000 19.39730 69. RY*( 12) C 4 0.00000 2.62267 70. RY*( 13) C 4 0.00000 2.11955 71. RY*( 1) O 5 0.00207 1.15673 72. RY*( 2) O 5 0.00088 1.01797 73. RY*( 3) O 5 0.00050 1.54936 74. RY*( 4) O 5 0.00036 2.93730 75. RY*( 5) O 5 0.00011 2.12043 76. RY*( 6) O 5 0.00007 3.25422 77. RY*( 7) O 5 0.00002 3.86695 78. RY*( 8) O 5 0.00000 4.77785 79. RY*( 9) O 5 0.00000 49.46192 80. RY*( 10) O 5 0.00000 4.67573 81. RY*( 11) O 5 0.00000 2.76232 82. RY*( 12) O 5 0.00000 2.61048 83. RY*( 13) O 5 0.00000 5.32718 84. RY*( 1) H 6 0.00068 0.38601 85. RY*( 2) H 6 0.00026 1.58058 86. RY*( 3) H 6 0.00022 2.11925 87. RY*( 4) H 6 0.00009 2.02585 88. RY*( 5) H 6 0.00008 2.37746 89. RY*( 1) H 7 0.00071 0.46093 90. RY*( 2) H 7 0.00018 1.59127 91. RY*( 3) H 7 0.00016 2.06333 92. RY*( 4) H 7 0.00012 1.89397 93. RY*( 5) H 7 0.00004 2.61012 94. RY*( 1) H 8 0.00071 0.46093 95. RY*( 2) H 8 0.00018 1.59127 96. RY*( 3) H 8 0.00016 2.06333 97. RY*( 4) H 8 0.00012 1.89397 98. RY*( 5) H 8 0.00004 2.61012 99. RY*( 1) H 9 0.00068 0.38601 100. RY*( 2) H 9 0.00026 1.58058 101. RY*( 3) H 9 0.00022 2.11925 102. RY*( 4) H 9 0.00009 2.02586 103. RY*( 5) H 9 0.00008 2.37746 104. BD*( 1) C 1 - C 2 0.01425 0.60552 105. BD*( 2) C 1 - C 2 0.26135 0.02696 111(v),36(g),22(g) 106. BD*( 1) C 1 - O 5 0.01997 0.35970 107. BD*( 1) C 1 - H 6 0.01587 0.43271 108. BD*( 1) C 2 - C 3 0.01213 0.51670 109. BD*( 1) C 2 - H 7 0.01221 0.45565 110. BD*( 1) C 3 - C 4 0.01425 0.60552 111. BD*( 2) C 3 - C 4 0.26135 0.02696 105(v),49(g),61(g) 112. BD*( 1) C 3 - H 8 0.01221 0.45566 113. BD*( 1) C 4 - O 5 0.01997 0.35970 114. BD*( 1) C 4 - H 9 0.01587 0.43271 ------------------------------- Total Lewis 35.29003 ( 98.0279%) Valence non-Lewis 0.65943 ( 1.8317%) Rydberg non-Lewis 0.05054 ( 0.1404%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-27-3-4\SP\RB3LYP\6-311G(d,p)\C4H4O1\SCAN-USER-1\28-Jan-20 14\0\\# b3lyp/6-311g(d,p) pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9\\furan_opt\\0,1\C,0,1.094002,-0.346652,0.000015\C,0,0. 717301,0.95773,0.000078\C,0,-0.717306,0.957727,0.000037\C,0,-1.094,-0. 346658,-0.00006\O,0,0.000003,-1.158852,-0.000067\H,0,2.048064,-0.84554 3,0.000017\H,0,1.371939,1.814516,0.000149\H,0,-1.371948,1.814509,0.000 069\H,0,-2.04806,-0.845553,-0.000123\\Version=ES64L-G09RevD.01\State=1 -A\HF=-230.0834116\RMSD=7.190e-10\Dipole=-0.0000007,0.24478,0.000013\Q uadrupole=2.9140206,-0.0699243,-2.8440963,0.0000063,0.0001896,0.000172 8\PG=C01 [X(C4H4O1)]\\@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 1 minutes 2.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 16:51:26 2014.