Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86667/Gau-13754.inp" -scrdir="/home/scan-user-1/run/86667/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13755. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367377.cx1b/rwf ---------------------------------------------------- # mp2/6-311+g(2d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=1/1,7; 99/5=1,9=1/99; --------- furan_opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09451 0.34923 0.00002 C -0.71434 -0.96271 0.00007 C 0.71434 -0.96271 0.00005 C 1.09451 0.34923 -0.00007 O 0. 1.16228 -0.00007 H -2.05053 0.84714 0.00003 H -1.37615 -1.81534 0.00013 H 1.37615 -1.81534 0.00009 H 2.05053 0.84714 -0.00014 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094509 0.349225 0.000024 2 6 0 -0.714341 -0.962711 0.000065 3 6 0 0.714341 -0.962712 0.000051 4 6 0 1.094509 0.349225 -0.000071 5 8 0 0.000000 1.162282 -0.000065 6 1 0 -2.050531 0.847136 0.000032 7 1 0 -1.376152 -1.815341 0.000125 8 1 0 1.376152 -1.815341 0.000094 9 1 0 2.050531 0.847136 -0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365908 0.000000 3 C 2.234528 1.428682 0.000000 4 C 2.189018 2.234528 1.365909 0.000000 5 O 1.363456 2.241847 2.241848 1.363456 0.000000 6 H 1.077912 2.249656 3.304552 3.184210 2.074607 7 H 2.182812 1.079339 2.257684 3.284739 3.280249 8 H 3.284739 2.257684 1.079338 2.182812 3.280249 9 H 3.184210 3.304552 2.249656 1.077912 2.074607 6 7 8 9 6 H 0.000000 7 H 2.746556 0.000000 8 H 4.339463 2.752304 0.000000 9 H 4.101062 4.339463 2.746556 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 -1.094510 0.349221 0.000024 2 6 0 -0.714338 -0.962714 0.000065 3 6 0 0.714344 -0.962710 0.000051 4 6 0 1.094508 0.349228 -0.000071 5 8 0 -0.000004 1.162282 -0.000065 6 1 0 -2.050534 0.847129 0.000032 7 1 0 -1.376146 -1.815346 0.000125 8 1 0 1.376158 -1.815337 0.000094 9 1 0 2.050528 0.847143 -0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4835658 9.2200374 4.6749725 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6822784151 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 2.00D-05 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=83468802. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -228.688958440 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10601021D+03 Fully in-core method, ICMem= 221489628. JobTyp=1 Pass 1 fully in-core, NPsUse= 8. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3572973735D-01 E2= -0.1042579464D+00 alpha-beta T2 = 0.1918841518D+00 E2= -0.5838053278D+00 beta-beta T2 = 0.3572973735D-01 E2= -0.1042579464D+00 ANorm= 0.1123985599D+01 E2 = -0.7923212205D+00 EUMP2 = -0.22948127966085D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.62581 -11.29105 -11.29100 -11.23410 -11.23310 Alpha occ. eigenvalues -- -1.45933 -1.08584 -1.00477 -0.80821 -0.78338 Alpha occ. eigenvalues -- -0.74068 -0.63203 -0.61163 -0.57717 -0.56918 Alpha occ. eigenvalues -- -0.54278 -0.39811 -0.31824 Alpha virt. eigenvalues -- 0.06893 0.07778 0.08247 0.09744 0.10394 Alpha virt. eigenvalues -- 0.11966 0.12974 0.15053 0.15189 0.15464 Alpha virt. eigenvalues -- 0.15535 0.16484 0.19523 0.20664 0.22339 Alpha virt. eigenvalues -- 0.22464 0.26780 0.26964 0.28664 0.31189 Alpha virt. eigenvalues -- 0.31822 0.32649 0.35407 0.36262 0.38009 Alpha virt. eigenvalues -- 0.39354 0.41922 0.42438 0.50165 0.58029 Alpha virt. eigenvalues -- 0.60159 0.60780 0.65047 0.65442 0.67355 Alpha virt. eigenvalues -- 0.71124 0.73788 0.75450 0.76168 0.77162 Alpha virt. eigenvalues -- 0.78149 0.81306 0.86165 0.89099 0.90283 Alpha virt. eigenvalues -- 0.92270 0.93733 0.95076 0.95772 0.96349 Alpha virt. eigenvalues -- 0.98982 1.02008 1.07604 1.08081 1.12525 Alpha virt. eigenvalues -- 1.18408 1.21747 1.27864 1.32981 1.35012 Alpha virt. eigenvalues -- 1.36749 1.39887 1.40534 1.42495 1.47165 Alpha virt. eigenvalues -- 1.51772 1.53257 1.55341 1.62007 1.64636 Alpha virt. eigenvalues -- 1.69611 1.69815 1.74729 1.84995 1.86732 Alpha virt. eigenvalues -- 1.91548 2.01606 2.06861 2.08366 2.23539 Alpha virt. eigenvalues -- 2.35021 2.41620 2.43002 2.52362 2.55270 Alpha virt. eigenvalues -- 2.67972 2.68005 2.73113 2.81333 2.96586 Alpha virt. eigenvalues -- 3.00252 3.04026 3.08760 3.11303 3.14034 Alpha virt. eigenvalues -- 3.17608 3.21476 3.21697 3.38068 3.39228 Alpha virt. eigenvalues -- 3.44951 3.47647 3.49621 3.56822 3.59048 Alpha virt. eigenvalues -- 3.60484 3.71442 3.72191 3.74156 3.86876 Alpha virt. eigenvalues -- 3.87478 3.91547 3.93644 3.95310 3.96381 Alpha virt. eigenvalues -- 4.00510 4.01105 4.04246 4.07699 4.07960 Alpha virt. eigenvalues -- 4.08766 4.30222 4.30454 4.43140 4.44303 Alpha virt. eigenvalues -- 4.85672 5.00449 5.34057 5.54074 6.03350 Alpha virt. eigenvalues -- 6.48562 7.47187 7.48834 7.60769 7.87995 Alpha virt. eigenvalues -- 7.97400 24.88987 25.09924 25.24798 25.26740 Alpha virt. eigenvalues -- 51.65512 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.62581 -11.29105 -11.29100 -11.23410 -11.23310 1 1 C 1S 0.00000 -0.39761 0.39912 -0.00509 -0.00512 2 2S -0.00005 -0.32926 0.33052 -0.00426 -0.00430 3 2PX 0.00001 -0.00059 0.00059 0.00002 0.00005 4 2PY 0.00001 -0.00080 0.00078 -0.00020 -0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00014 -0.00324 0.00306 0.00018 0.00049 7 3PX 0.00035 0.00019 -0.00028 0.00008 0.00004 8 3PY 0.00027 0.00109 -0.00089 0.00004 -0.00018 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00116 0.00009 -0.00170 0.00036 -0.00032 11 4PX 0.00060 0.00034 -0.00075 0.00033 -0.00014 12 4PY 0.00018 0.00103 -0.00056 0.00006 -0.00020 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00011 -0.00090 -0.00203 -0.00168 -0.00125 15 5PX -0.00009 -0.00010 -0.00012 -0.00018 -0.00048 16 5PY -0.00017 0.00039 0.00050 0.00035 -0.00008 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00003 0.00026 -0.00026 -0.00002 -0.00004 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00002 0.00004 -0.00004 -0.00007 -0.00006 22 6D-2 0.00008 0.00012 -0.00010 -0.00005 -0.00003 23 7D 0 -0.00014 -0.00027 0.00017 0.00003 0.00030 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00017 0.00051 -0.00026 0.00020 -0.00015 27 7D-2 0.00013 0.00023 -0.00050 0.00025 0.00039 28 2 C 1S 0.00000 -0.00497 0.00495 0.39822 0.39834 29 2S -0.00001 -0.00406 0.00407 0.32975 0.32996 30 2PX 0.00000 0.00008 -0.00006 0.00018 -0.00010 31 2PY -0.00001 -0.00019 0.00018 -0.00013 -0.00012 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00011 -0.00044 0.00013 0.00383 0.00319 34 3PX 0.00002 -0.00015 -0.00005 0.00037 -0.00009 35 3PY 0.00006 0.00013 -0.00014 0.00048 0.00052 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00028 0.00225 -0.00046 -0.00085 -0.00190 38 4PX -0.00020 0.00017 0.00014 -0.00032 -0.00062 39 4PY -0.00025 0.00133 -0.00024 -0.00025 -0.00064 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00015 -0.00047 0.00180 0.00172 0.00457 42 5PX 0.00007 -0.00044 -0.00020 0.00004 0.00120 43 5PY -0.00002 0.00020 0.00042 0.00048 0.00028 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00001 0.00004 -0.00002 -0.00035 -0.00026 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00005 -0.00005 0.00004 -0.00014 49 6D-2 0.00000 0.00005 -0.00003 0.00002 0.00003 50 7D 0 0.00007 -0.00024 0.00007 0.00026 0.00008 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00002 -0.00034 0.00020 -0.00025 -0.00005 54 7D-2 -0.00011 -0.00046 0.00012 -0.00016 0.00038 55 3 C 1S 0.00000 0.00499 0.00493 0.39824 -0.39832 56 2S -0.00001 0.00407 0.00405 0.32977 -0.32995 57 2PX 0.00000 0.00008 0.00006 -0.00018 -0.00010 58 2PY -0.00001 0.00019 0.00018 -0.00013 0.00012 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00011 0.00044 0.00013 0.00383 -0.00319 61 3PX -0.00002 -0.00015 0.00005 -0.00037 -0.00009 62 3PY 0.00006 -0.00013 -0.00014 0.00048 -0.00052 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00028 -0.00226 -0.00045 -0.00085 0.00190 65 4PX 0.00020 0.00017 -0.00014 0.00032 -0.00062 66 4PY -0.00025 -0.00133 -0.00024 -0.00025 0.00064 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00015 0.00047 0.00180 0.00172 -0.00457 69 5PX -0.00007 -0.00044 0.00020 -0.00004 0.00120 70 5PY -0.00002 -0.00020 0.00042 0.00048 -0.00028 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00001 -0.00004 -0.00002 -0.00035 0.00026 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 -0.00005 -0.00005 0.00004 0.00014 76 6D-2 0.00000 0.00005 0.00003 -0.00002 0.00003 77 7D 0 0.00007 0.00024 0.00007 0.00026 -0.00008 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00002 0.00034 0.00020 -0.00025 0.00005 81 7D-2 0.00011 -0.00046 -0.00011 0.00016 0.00038 82 4 C 1S 0.00000 0.39912 0.39761 -0.00509 0.00512 83 2S -0.00005 0.33051 0.32927 -0.00426 0.00430 84 2PX -0.00001 -0.00060 -0.00058 -0.00002 0.00005 85 2PY 0.00001 0.00080 0.00078 -0.00020 0.00018 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00014 0.00325 0.00305 0.00018 -0.00049 88 3PX -0.00035 0.00019 0.00028 -0.00008 0.00004 89 3PY 0.00027 -0.00109 -0.00089 0.00004 0.00018 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.00116 -0.00009 -0.00170 0.00036 0.00032 92 4PX -0.00060 0.00034 0.00075 -0.00033 -0.00014 93 4PY 0.00018 -0.00104 -0.00056 0.00006 0.00020 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.00011 0.00090 -0.00203 -0.00168 0.00125 96 5PX 0.00009 -0.00010 0.00012 0.00018 -0.00048 97 5PY -0.00017 -0.00038 0.00050 0.00035 0.00008 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 -0.00003 -0.00027 -0.00026 -0.00002 0.00004 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 0.00002 -0.00004 -0.00004 -0.00007 0.00006 103 6D-2 -0.00008 0.00012 0.00010 0.00005 -0.00003 104 7D 0 -0.00014 0.00027 0.00017 0.00003 -0.00030 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 0.00017 -0.00051 -0.00025 0.00020 0.00015 108 7D-2 -0.00013 0.00023 0.00050 -0.00025 0.00039 109 5 O 1S 0.55149 0.00000 -0.00013 0.00001 0.00000 110 2S 0.47164 0.00000 -0.00022 0.00001 0.00000 111 2PX 0.00000 0.00016 0.00000 0.00000 0.00000 112 2PY -0.00164 0.00000 -0.00012 0.00001 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00575 0.00000 0.00047 -0.00002 0.00000 115 3PX 0.00000 0.00071 0.00000 0.00000 0.00004 116 3PY 0.00066 0.00000 -0.00052 0.00008 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2S -0.00005 -0.00035 0.00002 0.00005 0.00047 138 3S 0.00005 0.00004 0.00016 0.00012 -0.00027 139 4PX 0.00000 -0.00008 0.00004 0.00003 0.00008 140 4PY 0.00000 0.00008 -0.00005 0.00006 0.00001 141 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 7 H 1S 0.00002 0.00002 -0.00002 0.00030 0.00028 143 2S 0.00007 0.00022 -0.00007 0.00024 -0.00016 144 3S -0.00014 0.00025 -0.00002 -0.00003 -0.00007 145 4PX 0.00002 -0.00005 0.00000 0.00000 0.00005 146 4PY 0.00002 0.00007 -0.00005 0.00012 0.00000 147 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 8 H 1S 0.00002 -0.00002 -0.00002 0.00030 -0.00028 149 2S 0.00007 -0.00022 -0.00007 0.00024 0.00016 150 3S -0.00014 -0.00025 -0.00002 -0.00003 0.00007 151 4PX -0.00002 -0.00005 0.00000 0.00000 0.00005 152 4PY 0.00002 -0.00007 -0.00005 0.00012 0.00000 153 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 9 H 1S 0.00000 0.00029 0.00026 0.00000 -0.00001 155 2S -0.00005 0.00035 0.00002 0.00005 -0.00047 156 3S 0.00005 -0.00004 0.00016 0.00012 0.00027 157 4PX 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0.08136 12 4PY 0.12156 13 4PZ 0.36910 14 5S 0.07280 15 5PX 0.01400 16 5PY 0.01648 17 5PZ 0.03201 18 6D 0 0.00285 19 6D+1 0.00204 20 6D-1 0.00388 21 6D+2 0.00742 22 6D-2 0.01141 23 7D 0 0.00007 24 7D+1 0.00907 25 7D-1 0.03425 26 7D+2 0.03834 27 7D-2 0.04272 28 2 C 1S 1.10329 29 2S 0.89088 30 2PX 0.21267 31 2PY 0.22285 32 2PZ 0.16150 33 3S 0.72220 34 3PX 0.53197 35 3PY 0.53120 36 3PZ 0.44572 37 4S 0.44061 38 4PX 0.18388 39 4PY 0.21131 40 4PZ 0.39622 41 5S -0.05488 42 5PX -0.00790 43 5PY -0.00179 44 5PZ 0.02403 45 6D 0 0.00209 46 6D+1 0.00171 47 6D-1 0.00210 48 6D+2 0.00745 49 6D-2 0.00514 50 7D 0 0.00185 51 7D+1 0.02083 52 7D-1 0.01607 53 7D+2 0.01797 54 7D-2 0.02382 55 3 C 1S 1.10329 56 2S 0.89088 57 2PX 0.21267 58 2PY 0.22285 59 2PZ 0.16150 60 3S 0.72220 61 3PX 0.53197 62 3PY 0.53120 63 3PZ 0.44572 64 4S 0.44061 65 4PX 0.18388 66 4PY 0.21130 67 4PZ 0.39622 68 5S -0.05488 69 5PX -0.00790 70 5PY -0.00179 71 5PZ 0.02403 72 6D 0 0.00209 73 6D+1 0.00171 74 6D-1 0.00210 75 6D+2 0.00745 76 6D-2 0.00514 77 7D 0 0.00185 78 7D+1 0.02083 79 7D-1 0.01607 80 7D+2 0.01797 81 7D-2 0.02382 82 4 C 1S 1.10350 83 2S 0.89080 84 2PX 0.19074 85 2PY 0.21544 86 2PZ 0.16666 87 3S 0.73670 88 3PX 0.45710 89 3PY 0.51549 90 3PZ 0.44575 91 4S 0.32340 92 4PX 0.08135 93 4PY 0.12156 94 4PZ 0.36910 95 5S 0.07280 96 5PX 0.01400 97 5PY 0.01648 98 5PZ 0.03201 99 6D 0 0.00285 100 6D+1 0.00204 101 6D-1 0.00388 102 6D+2 0.00742 103 6D-2 0.01141 104 7D 0 0.00007 105 7D+1 0.00908 106 7D-1 0.03425 107 7D+2 0.03834 108 7D-2 0.04272 109 5 O 1S 1.08360 110 2S 0.91219 111 2PX 0.25319 112 2PY 0.33146 113 2PZ 0.33564 114 3S 0.97933 115 3PX 0.63042 116 3PY 0.75419 117 3PZ 0.75305 118 4S 0.92699 119 4PX 0.37221 120 4PY 0.50701 121 4PZ 0.62972 122 5S -0.00793 123 5PX -0.03146 124 5PY -0.01614 125 5PZ -0.02435 126 6D 0 0.00045 127 6D+1 0.00041 128 6D-1 0.00029 129 6D+2 0.00032 130 6D-2 0.00183 131 7D 0 0.00463 132 7D+1 0.01119 133 7D-1 0.00633 134 7D+2 0.00579 135 7D-2 0.01903 136 6 H 1S 0.26707 137 2S 0.53217 138 3S 0.03914 139 4PX 0.01819 140 4PY 0.00645 141 4PZ 0.00636 142 7 H 1S 0.26624 143 2S 0.54632 144 3S 0.04917 145 4PX 0.01042 146 4PY 0.01451 147 4PZ 0.00654 148 8 H 1S 0.26624 149 2S 0.54632 150 3S 0.04917 151 4PX 0.01042 152 4PY 0.01451 153 4PZ 0.00654 154 9 H 1S 0.26707 155 2S 0.53217 156 3S 0.03914 157 4PX 0.01819 158 4PY 0.00645 159 4PZ 0.00636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899356 0.645904 -0.040153 -0.174637 0.171856 0.420213 2 C 0.645904 4.757156 0.430453 -0.040153 -0.048571 -0.019370 3 C -0.040153 0.430453 4.757158 0.645903 -0.048571 -0.001806 4 C -0.174637 -0.040153 0.645903 4.899357 0.171856 0.010898 5 O 0.171856 -0.048571 -0.048571 0.171856 8.257272 -0.038760 6 H 0.420213 -0.019370 -0.001806 0.010898 -0.038760 0.500216 7 H -0.028982 0.410157 -0.020975 0.000483 0.006528 -0.001774 8 H 0.000483 -0.020975 0.410157 -0.028982 0.006528 -0.000053 9 H 0.010898 -0.001806 -0.019370 0.420213 -0.038760 -0.000184 7 8 9 1 C -0.028982 0.000483 0.010898 2 C 0.410157 -0.020975 -0.001806 3 C -0.020975 0.410157 -0.019370 4 C 0.000483 -0.028982 0.420213 5 O 0.006528 0.006528 -0.038760 6 H -0.001774 -0.000053 -0.000184 7 H 0.529345 -0.001530 -0.000053 8 H -0.001530 0.529345 -0.001774 9 H -0.000053 -0.001774 0.500216 Mulliken charges: 1 1 C 0.095062 2 C -0.112795 3 C -0.112796 4 C 0.095062 5 O -0.439379 6 H 0.130621 7 H 0.106801 8 H 0.106801 9 H 0.130621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225683 2 C -0.005994 3 C -0.005995 4 C 0.225684 5 O -0.439379 Electronic spatial extent (au): = 292.2551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8329 Z= 0.0000 Tot= 0.8329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9829 YY= -28.1726 ZZ= -32.9830 XY= 0.0000 XZ= -0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3966 YY= 0.2069 ZZ= -4.6035 XY= 0.0000 XZ= -0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.9876 ZZZ= -0.0006 XYY= 0.0000 XXY= 4.9830 XXZ= -0.0003 XZZ= 0.0000 YZZ= 3.4998 YYZ= 0.0006 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.2208 YYYY= -165.7552 ZZZZ= -39.3423 XXXY= -0.0001 XXXZ= 0.0009 YYYX= 0.0001 YYYZ= 0.0031 ZZZX= 0.0030 ZZZY= 0.0043 XXYY= -47.1624 XXZZ= -43.5531 YYZZ= -37.5411 XXYZ= 0.0002 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 1.606822784151D+02 E-N=-8.566771125678D+02 KE= 2.283474948923D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.625809 29.201766 2 O -11.291046 16.025416 3 O -11.291001 16.025929 4 O -11.234103 16.015067 5 O -11.233104 16.026473 6 O -1.459333 2.484838 7 O -1.085840 1.723145 8 O -1.004768 1.712567 9 O -0.808211 1.614061 10 O -0.783378 1.537435 11 O -0.740685 1.261569 12 O -0.632028 1.696075 13 O -0.611629 1.563354 14 O -0.577173 1.332117 15 O -0.569184 1.727800 16 O -0.542783 1.735157 17 O -0.398110 1.374708 18 O -0.318244 1.116269 19 V 0.068929 0.145889 20 V 0.077782 0.144148 21 V 0.082473 0.146401 22 V 0.097437 0.156484 23 V 0.103943 0.464829 24 V 0.119662 0.217016 25 V 0.129736 0.348656 26 V 0.150529 0.204693 27 V 0.151890 0.241315 28 V 0.154642 0.189223 29 V 0.155347 0.351819 30 V 0.164835 0.203799 31 V 0.195234 1.022879 32 V 0.206642 0.241416 33 V 0.223387 0.255029 34 V 0.224637 0.268879 35 V 0.267800 0.336753 36 V 0.269642 1.137615 37 V 0.286640 0.729776 38 V 0.311893 0.867015 39 V 0.318221 0.708621 40 V 0.326488 0.745095 41 V 0.354075 0.561184 42 V 0.362615 0.879708 43 V 0.380092 0.932368 44 V 0.393543 1.478288 45 V 0.419216 0.734168 46 V 0.424383 0.596249 47 V 0.501648 1.221163 48 V 0.580289 1.235016 49 V 0.601593 1.229326 50 V 0.607805 1.831390 51 V 0.650466 1.487102 52 V 0.654417 1.061277 53 V 0.673552 1.526142 54 V 0.711237 1.301290 55 V 0.737876 1.613833 56 V 0.754504 1.501786 57 V 0.761675 1.541953 58 V 0.771625 1.436108 59 V 0.781488 1.381372 60 V 0.813055 1.644682 61 V 0.861654 2.125160 62 V 0.890987 2.184920 63 V 0.902827 1.365921 64 V 0.922701 1.662897 65 V 0.937328 1.940480 66 V 0.950764 1.605823 67 V 0.957716 1.398742 68 V 0.963495 1.696894 69 V 0.989821 2.303798 70 V 1.020078 2.009061 71 V 1.076037 1.493013 72 V 1.080808 2.119047 73 V 1.125247 1.618930 74 V 1.184079 1.893089 75 V 1.217470 2.240981 76 V 1.278638 2.212766 77 V 1.329808 2.135593 78 V 1.350120 2.128358 79 V 1.367485 2.179303 80 V 1.398874 2.405656 81 V 1.405338 1.788229 82 V 1.424953 2.371020 83 V 1.471646 1.845491 84 V 1.517719 2.128869 85 V 1.532573 2.222612 86 V 1.553408 2.599257 87 V 1.620072 2.486355 88 V 1.646363 2.405795 89 V 1.696114 2.905905 90 V 1.698154 2.904005 91 V 1.747291 2.776125 92 V 1.849954 3.655833 93 V 1.867317 2.524891 94 V 1.915481 2.404753 95 V 2.016061 2.643395 96 V 2.068608 2.787470 97 V 2.083665 2.552275 98 V 2.235387 2.964184 99 V 2.350210 2.887119 100 V 2.416200 2.852209 101 V 2.430021 4.026190 102 V 2.523622 3.178111 103 V 2.552702 3.338368 104 V 2.679724 4.231856 105 V 2.680046 3.303700 106 V 2.731129 3.874745 107 V 2.813334 4.047969 108 V 2.965864 4.688117 109 V 3.002519 4.167463 110 V 3.040260 4.277927 111 V 3.087603 4.578201 112 V 3.113027 6.361557 113 V 3.140343 4.378646 114 V 3.176084 6.342466 115 V 3.214758 4.550384 116 V 3.216969 6.243203 117 V 3.380682 6.225822 118 V 3.392276 5.316449 119 V 3.449505 4.831660 120 V 3.476470 4.904960 121 V 3.496208 4.841921 122 V 3.568224 5.121700 123 V 3.590479 4.999552 124 V 3.604841 5.695687 125 V 3.714424 6.356281 126 V 3.721912 5.070235 127 V 3.741564 5.116317 128 V 3.868761 6.218838 129 V 3.874783 6.179143 130 V 3.915468 6.068580 131 V 3.936442 5.294865 132 V 3.953103 6.585352 133 V 3.963808 5.373590 134 V 4.005102 6.835310 135 V 4.011051 5.403624 136 V 4.042456 6.125887 137 V 4.076985 6.128933 138 V 4.079596 6.113237 139 V 4.087656 6.617535 140 V 4.302223 5.810350 141 V 4.304544 6.529200 142 V 4.431402 6.367783 143 V 4.443027 6.495387 144 V 4.856721 6.861479 145 V 5.004488 7.286181 146 V 5.340574 7.943956 147 V 5.540737 11.972552 148 V 6.033499 12.032072 149 V 6.485622 12.053860 150 V 7.471875 10.390763 151 V 7.488343 10.418574 152 V 7.607695 10.557596 153 V 7.879950 10.798319 154 V 7.974001 10.986436 155 V 24.889868 60.382473 156 V 25.099238 60.463097 157 V 25.247980 60.509517 158 V 25.267401 60.490192 159 V 51.655116 123.795428 Total kinetic energy from orbitals= 2.283474948923D+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: 76599 in NPA, 101709 in NBO (1703935523 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99914 -11.15654 2 C 1 S Val( 2S) 0.92749 -0.18021 3 C 1 S Ryd( 3S) 0.00130 1.16521 4 C 1 S Ryd( 4S) 0.00015 1.61366 5 C 1 S Ryd( 5S) 0.00001 22.65269 6 C 1 px Val( 2p) 0.90438 0.01429 7 C 1 px Ryd( 4p) 0.00480 1.36698 8 C 1 px Ryd( 3p) 0.00039 0.75552 9 C 1 px Ryd( 5p) 0.00015 3.13580 10 C 1 py Val( 2p) 0.93661 -0.01577 11 C 1 py Ryd( 4p) 0.00824 1.11472 12 C 1 py Ryd( 3p) 0.00094 0.65013 13 C 1 py Ryd( 5p) 0.00033 3.09728 14 C 1 pz Val( 2p) 1.01599 -0.08709 15 C 1 pz Ryd( 4p) 0.00535 0.71989 16 C 1 pz Ryd( 3p) 0.00046 0.47688 17 C 1 pz Ryd( 5p) 0.00013 2.89308 18 C 1 dxy Ryd( 3d) 0.00290 2.77366 19 C 1 dxy Ryd( 4d) 0.00027 3.51886 20 C 1 dxz Ryd( 3d) 0.00040 1.90179 21 C 1 dxz Ryd( 4d) 0.00012 2.91047 22 C 1 dyz Ryd( 3d) 0.00135 2.00463 23 C 1 dyz Ryd( 4d) 0.00004 2.92558 24 C 1 dx2y2 Ryd( 3d) 0.00213 2.70377 25 C 1 dx2y2 Ryd( 4d) 0.00021 3.41437 26 C 1 dz2 Ryd( 3d) 0.00146 2.33618 27 C 1 dz2 Ryd( 4d) 0.00015 3.25652 28 C 2 S Cor( 1S) 1.99921 -11.08011 29 C 2 S Val( 2S) 0.96628 -0.17619 30 C 2 S Ryd( 3S) 0.00132 1.11818 31 C 2 S Ryd( 4S) 0.00009 1.48388 32 C 2 S Ryd( 5S) 0.00001 22.89222 33 C 2 px Val( 2p) 1.08680 -0.04689 34 C 2 px Ryd( 4p) 0.00458 1.01709 35 C 2 px Ryd( 3p) 0.00037 0.50976 36 C 2 px Ryd( 5p) 0.00020 3.74018 37 C 2 py Val( 2p) 1.14192 -0.06653 38 C 2 py Ryd( 4p) 0.00565 1.20922 39 C 2 py Ryd( 3p) 0.00042 0.52992 40 C 2 py Ryd( 5p) 0.00016 3.75872 41 C 2 pz Val( 2p) 1.08489 -0.08377 42 C 2 pz Ryd( 4p) 0.00405 0.65021 43 C 2 pz Ryd( 3p) 0.00025 0.40006 44 C 2 pz Ryd( 5p) 0.00006 3.13659 45 C 2 dxy Ryd( 3d) 0.00129 2.31596 46 C 2 dxy Ryd( 4d) 0.00050 3.75809 47 C 2 dxz Ryd( 3d) 0.00034 1.67060 48 C 2 dxz Ryd( 4d) 0.00006 3.25032 49 C 2 dyz Ryd( 3d) 0.00162 1.66417 50 C 2 dyz Ryd( 4d) 0.00006 3.24116 51 C 2 dx2y2 Ryd( 3d) 0.00234 2.44252 52 C 2 dx2y2 Ryd( 4d) 0.00022 3.69421 53 C 2 dz2 Ryd( 3d) 0.00250 2.17880 54 C 2 dz2 Ryd( 4d) 0.00012 3.52551 55 C 3 S Cor( 1S) 1.99921 -11.08011 56 C 3 S Val( 2S) 0.96628 -0.17619 57 C 3 S Ryd( 3S) 0.00132 1.11818 58 C 3 S Ryd( 4S) 0.00009 1.48388 59 C 3 S Ryd( 5S) 0.00001 22.89222 60 C 3 px Val( 2p) 1.08680 -0.04689 61 C 3 px Ryd( 4p) 0.00458 1.01709 62 C 3 px Ryd( 3p) 0.00037 0.50976 63 C 3 px Ryd( 5p) 0.00020 3.74018 64 C 3 py Val( 2p) 1.14192 -0.06653 65 C 3 py Ryd( 4p) 0.00565 1.20921 66 C 3 py Ryd( 3p) 0.00042 0.52992 67 C 3 py Ryd( 5p) 0.00016 3.75872 68 C 3 pz Val( 2p) 1.08489 -0.08377 69 C 3 pz Ryd( 4p) 0.00405 0.65021 70 C 3 pz Ryd( 3p) 0.00025 0.40006 71 C 3 pz Ryd( 5p) 0.00006 3.13659 72 C 3 dxy Ryd( 3d) 0.00129 2.31596 73 C 3 dxy Ryd( 4d) 0.00050 3.75809 74 C 3 dxz Ryd( 3d) 0.00034 1.67060 75 C 3 dxz Ryd( 4d) 0.00006 3.25032 76 C 3 dyz Ryd( 3d) 0.00162 1.66417 77 C 3 dyz Ryd( 4d) 0.00006 3.24116 78 C 3 dx2y2 Ryd( 3d) 0.00234 2.44252 79 C 3 dx2y2 Ryd( 4d) 0.00022 3.69421 80 C 3 dz2 Ryd( 3d) 0.00250 2.17880 81 C 3 dz2 Ryd( 4d) 0.00012 3.52551 82 C 4 S Cor( 1S) 1.99914 -11.15654 83 C 4 S Val( 2S) 0.92749 -0.18021 84 C 4 S Ryd( 3S) 0.00130 1.16521 85 C 4 S Ryd( 4S) 0.00015 1.61366 86 C 4 S Ryd( 5S) 0.00001 22.65270 87 C 4 px Val( 2p) 0.90438 0.01429 88 C 4 px Ryd( 4p) 0.00480 1.36697 89 C 4 px Ryd( 3p) 0.00039 0.75552 90 C 4 px Ryd( 5p) 0.00015 3.13581 91 C 4 py Val( 2p) 0.93662 -0.01577 92 C 4 py Ryd( 4p) 0.00824 1.11472 93 C 4 py Ryd( 3p) 0.00094 0.65013 94 C 4 py Ryd( 5p) 0.00033 3.09728 95 C 4 pz Val( 2p) 1.01599 -0.08709 96 C 4 pz Ryd( 4p) 0.00535 0.71989 97 C 4 pz Ryd( 3p) 0.00046 0.47688 98 C 4 pz Ryd( 5p) 0.00013 2.89308 99 C 4 dxy Ryd( 3d) 0.00290 2.77366 100 C 4 dxy Ryd( 4d) 0.00027 3.51886 101 C 4 dxz Ryd( 3d) 0.00040 1.90179 102 C 4 dxz Ryd( 4d) 0.00012 2.91047 103 C 4 dyz Ryd( 3d) 0.00135 2.00462 104 C 4 dyz Ryd( 4d) 0.00004 2.92558 105 C 4 dx2y2 Ryd( 3d) 0.00213 2.70376 106 C 4 dx2y2 Ryd( 4d) 0.00021 3.41437 107 C 4 dz2 Ryd( 3d) 0.00146 2.33618 108 C 4 dz2 Ryd( 4d) 0.00015 3.25652 109 O 5 S Cor( 1S) 1.99975 -20.39989 110 O 5 S Val( 2S) 1.59784 -1.12950 111 O 5 S Ryd( 3S) 0.00258 0.88022 112 O 5 S Ryd( 4S) 0.00009 1.45962 113 O 5 S Ryd( 5S) 0.00000 51.29888 114 O 5 px Val( 2p) 1.40343 -0.38651 115 O 5 px Ryd( 3p) 0.00148 1.30359 116 O 5 px Ryd( 4p) 0.00027 1.33202 117 O 5 px Ryd( 5p) 0.00004 5.55823 118 O 5 py Val( 2p) 1.76220 -0.51036 119 O 5 py Ryd( 3p) 0.00406 0.81860 120 O 5 py Ryd( 4p) 0.00029 1.12155 121 O 5 py Ryd( 5p) 0.00008 5.69767 122 O 5 pz Val( 2p) 1.76190 -0.47348 123 O 5 pz Ryd( 3p) 0.00315 0.71630 124 O 5 pz Ryd( 4p) 0.00017 1.04860 125 O 5 pz Ryd( 5p) 0.00001 5.46600 126 O 5 dxy Ryd( 3d) 0.00783 2.65961 127 O 5 dxy Ryd( 4d) 0.00006 7.77260 128 O 5 dxz Ryd( 3d) 0.00019 2.03303 129 O 5 dxz Ryd( 4d) 0.00010 7.45473 130 O 5 dyz Ryd( 3d) 0.00340 1.98858 131 O 5 dyz Ryd( 4d) 0.00000 7.42748 132 O 5 dx2y2 Ryd( 3d) 0.00219 2.23478 133 O 5 dx2y2 Ryd( 4d) 0.00015 7.65765 134 O 5 dz2 Ryd( 3d) 0.00387 2.09834 135 O 5 dz2 Ryd( 4d) 0.00000 7.47425 136 H 6 S Val( 1S) 0.81181 0.08424 137 H 6 S Ryd( 2S) 0.00023 0.95777 138 H 6 S Ryd( 3S) 0.00018 2.20949 139 H 6 px Ryd( 2p) 0.00039 3.09799 140 H 6 py Ryd( 2p) 0.00017 2.75999 141 H 6 pz Ryd( 2p) 0.00017 2.16297 142 H 7 S Val( 1S) 0.78803 0.11974 143 H 7 S Ryd( 2S) 0.00027 0.93035 144 H 7 S Ryd( 3S) 0.00019 2.28433 145 H 7 px Ryd( 2p) 0.00024 2.88576 146 H 7 py Ryd( 2p) 0.00034 2.99951 147 H 7 pz Ryd( 2p) 0.00022 2.20189 148 H 8 S Val( 1S) 0.78803 0.11974 149 H 8 S Ryd( 2S) 0.00027 0.93035 150 H 8 S Ryd( 3S) 0.00019 2.28432 151 H 8 px Ryd( 2p) 0.00024 2.88577 152 H 8 py Ryd( 2p) 0.00034 2.99950 153 H 8 pz Ryd( 2p) 0.00022 2.20189 154 H 9 S Val( 1S) 0.81181 0.08424 155 H 9 S Ryd( 2S) 0.00023 0.95777 156 H 9 S Ryd( 3S) 0.00018 2.20949 157 H 9 px Ryd( 2p) 0.00039 3.09798 158 H 9 py Ryd( 2p) 0.00017 2.75999 159 H 9 pz Ryd( 2p) 0.00017 2.16297 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.18513 1.99914 3.78447 0.03126 5.81487 C 2 -0.30531 1.99921 4.27989 0.02621 6.30531 C 3 -0.30531 1.99921 4.27989 0.02621 6.30531 C 4 0.18513 1.99914 3.78447 0.03126 5.81487 O 5 -0.55513 1.99975 6.52538 0.03000 8.55513 H 6 0.18704 0.00000 0.81181 0.00114 0.81296 H 7 0.21070 0.00000 0.78803 0.00126 0.78930 H 8 0.21070 0.00000 0.78803 0.00126 0.78930 H 9 0.18704 0.00000 0.81181 0.00114 0.81296 ======================================================================= * Total * 0.00000 9.99646 25.85380 0.14974 36.00000 Natural Population -------------------------------------------------------- Core 9.99646 ( 99.9646% of 10) Valence 25.85380 ( 99.4377% of 26) Natural Minimal Basis 35.85026 ( 99.5840% of 36) Natural Rydberg Basis 0.14974 ( 0.4160% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.93)2p( 2.86)3d( 0.01)4p( 0.02) C 2 [core]2S( 0.97)2p( 3.31)3d( 0.01)4p( 0.01) C 3 [core]2S( 0.97)2p( 3.31)3d( 0.01)4p( 0.01) C 4 [core]2S( 0.93)2p( 2.86)3d( 0.01)4p( 0.02) O 5 [core]2S( 1.60)2p( 4.93)3p( 0.01)3d( 0.02) H 6 1S( 0.81) H 7 1S( 0.79) H 8 1S( 0.79) 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 33.96817 2.03183 5 10 0 3 2 2 0.71 2(2) 1.90 33.96817 2.03183 5 10 0 3 2 2 0.71 3(1) 1.80 35.41321 0.58679 5 11 0 2 1 2 0.21 4(2) 1.80 35.41321 0.58679 5 11 0 2 1 2 0.21 5(1) 1.70 35.41321 0.58679 5 11 0 2 0 2 0.21 6(2) 1.70 35.41321 0.58679 5 11 0 2 0 2 0.21 7(1) 1.60 35.41321 0.58679 5 11 0 2 0 2 0.21 8(2) 1.60 35.41321 0.58679 5 11 0 2 0 2 0.21 9(1) 1.50 35.41321 0.58679 5 11 0 2 0 2 0.21 10(2) 1.50 34.20005 1.79995 5 10 0 3 1 2 0.71 11(3) 1.50 35.41321 0.58679 5 11 0 2 0 2 0.21 12(1) 1.70 35.41321 0.58679 5 11 0 2 0 2 0.21 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99648 ( 99.965% of 10) Valence Lewis 25.41673 ( 97.757% of 26) ================== ============================ Total Lewis 35.41321 ( 98.370% of 36) ----------------------------------------------------- Valence non-Lewis 0.53026 ( 1.473% of 36) Rydberg non-Lewis 0.05653 ( 0.157% of 36) ================== ============================ Total non-Lewis 0.58679 ( 1.630% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98725) BD ( 1) C 1 - C 2 ( 49.57%) 0.7040* C 1 s( 41.46%)p 1.41( 58.33%)d 0.01( 0.21%) -0.0001 -0.6437 0.0097 0.0070 0.0006 -0.1437 -0.0349 0.0127 -0.0006 0.7483 -0.0347 -0.0144 0.0037 0.0000 0.0000 0.0000 0.0000 0.0238 0.0003 0.0000 0.0000 0.0000 0.0000 0.0308 0.0026 0.0241 -0.0041 ( 50.43%) 0.7102* C 2 s( 34.00%)p 1.93( 65.76%)d 0.01( 0.24%) 0.0000 -0.5829 0.0121 0.0002 -0.0002 0.3124 -0.0497 0.0043 0.0008 -0.7463 0.0202 0.0121 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0140 0.0066 0.0000 0.0000 0.0000 0.0000 0.0323 0.0052 0.0326 -0.0047 2. (1.89684) BD ( 2) C 1 - C 2 ( 47.95%) 0.6925* C 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 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 0.9979 0.0521 0.0166 0.0058 0.0000 0.0000 0.0081 0.0062 -0.0321 0.0011 0.0000 0.0000 0.0000 0.0000 ( 52.05%) 0.7215* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9975 0.0552 0.0154 0.0046 0.0000 0.0000 -0.0005 -0.0008 0.0399 -0.0014 0.0000 0.0000 0.0000 0.0000 3. (1.99186) BD ( 1) C 1 - O 5 ( 29.80%) 0.5459* C 1 s( 23.86%)p 3.18( 75.84%)d 0.01( 0.30%) 0.0002 -0.4880 0.0182 -0.0089 0.0003 -0.6746 0.0286 0.0121 0.0021 -0.5434 0.0830 -0.0117 -0.0033 0.0001 0.0000 0.0000 0.0000 -0.0402 -0.0116 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0033 0.0264 0.0064 ( 70.20%) 0.8378* O 5 s( 32.33%)p 2.08( 67.28%)d 0.01( 0.39%) 0.0001 -0.5683 0.0178 -0.0017 0.0000 0.7048 -0.0210 -0.0066 -0.0008 0.4187 0.0147 -0.0079 -0.0013 -0.0001 0.0000 0.0000 0.0000 -0.0525 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0055 -0.0014 0.0331 -0.0011 4. (1.98783) BD ( 1) C 1 - H 6 ( 59.51%) 0.7714* C 1 s( 34.53%)p 1.89( 65.30%)d 0.00( 0.16%) -0.0003 0.5875 0.0154 0.0021 0.0006 -0.7198 -0.0038 0.0062 0.0071 0.3670 -0.0053 -0.0034 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0340 0.0033 0.0000 0.0000 0.0000 0.0000 0.0184 -0.0005 -0.0100 -0.0013 ( 40.49%) 0.6363* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0004 0.0211 -0.0106 0.0000 5. (1.97607) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 33.25%)p 2.00( 66.50%)d 0.01( 0.24%) 0.0000 0.5765 -0.0102 -0.0012 -0.0003 0.8063 -0.0214 -0.0135 0.0007 -0.1108 0.0448 -0.0083 0.0003 0.0000 0.0000 0.0000 0.0000 0.0053 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0314 0.0073 -0.0363 0.0072 ( 50.00%) 0.7071* C 3 s( 33.25%)p 2.00( 66.50%)d 0.01( 0.24%) 0.0000 0.5765 -0.0102 -0.0012 -0.0003 -0.8063 0.0214 0.0135 -0.0007 -0.1108 0.0448 -0.0083 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0034 0.0000 0.0000 0.0000 0.0000 0.0314 0.0073 -0.0363 0.0072 6. (1.98536) BD ( 1) C 2 - H 7 ( 60.58%) 0.7783* C 2 s( 32.49%)p 2.07( 67.41%)d 0.00( 0.10%) 0.0003 -0.5697 -0.0177 -0.0014 -0.0002 0.4975 0.0029 0.0001 -0.0035 0.6531 -0.0004 0.0021 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0260 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0073 0.0010 0.0134 0.0024 ( 39.42%) 0.6279* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0009 -0.0155 -0.0184 0.0000 7. (1.98725) BD ( 1) C 3 - C 4 ( 50.43%) 0.7102* C 3 s( 34.00%)p 1.93( 65.76%)d 0.01( 0.24%) 0.0000 0.5829 -0.0121 -0.0002 0.0002 0.3124 -0.0497 0.0043 0.0008 0.7463 -0.0202 -0.0121 0.0026 -0.0001 0.0000 0.0000 0.0000 0.0140 0.0066 0.0000 0.0000 0.0000 0.0000 -0.0323 -0.0052 -0.0326 0.0047 ( 49.57%) 0.7040* C 4 s( 41.46%)p 1.41( 58.33%)d 0.01( 0.21%) 0.0001 0.6437 -0.0097 -0.0070 -0.0006 -0.1437 -0.0349 0.0127 -0.0006 -0.7483 0.0347 0.0144 -0.0037 0.0001 0.0000 0.0000 0.0000 0.0238 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0308 -0.0026 -0.0241 0.0041 8. (1.89684) BD ( 2) C 3 - C 4 ( 52.05%) 0.7215* C 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9975 0.0552 0.0154 0.0046 0.0000 0.0000 0.0005 0.0008 0.0399 -0.0014 0.0000 0.0000 0.0000 0.0000 ( 47.95%) 0.6925* C 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9979 0.0521 0.0166 0.0058 0.0000 0.0000 -0.0081 -0.0062 -0.0321 0.0011 0.0000 0.0000 0.0000 0.0000 9. (1.98536) BD ( 1) C 3 - H 8 ( 60.58%) 0.7783* C 3 s( 32.49%)p 2.07( 67.41%)d 0.00( 0.10%) 0.0003 -0.5697 -0.0177 -0.0014 -0.0002 -0.4975 -0.0029 -0.0001 0.0035 0.6531 -0.0004 0.0021 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0260 0.0070 0.0000 0.0000 0.0000 0.0000 0.0073 0.0010 0.0134 0.0024 ( 39.42%) 0.6279* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0009 0.0155 -0.0184 0.0000 10. (1.99186) BD ( 1) C 4 - O 5 ( 29.80%) 0.5459* C 4 s( 23.86%)p 3.18( 75.84%)d 0.01( 0.30%) -0.0002 0.4880 -0.0182 0.0089 -0.0003 -0.6746 0.0286 0.0121 0.0021 0.5434 -0.0830 0.0117 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0402 -0.0116 0.0000 0.0000 0.0000 0.0000 0.0233 -0.0033 -0.0264 -0.0064 ( 70.20%) 0.8378* O 5 s( 32.33%)p 2.08( 67.28%)d 0.01( 0.39%) -0.0001 0.5683 -0.0178 0.0017 0.0000 0.7048 -0.0210 -0.0066 -0.0008 -0.4187 -0.0147 0.0079 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0525 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0014 -0.0331 0.0011 11. (1.98783) BD ( 1) C 4 - H 9 ( 59.51%) 0.7714* C 4 s( 34.53%)p 1.89( 65.30%)d 0.00( 0.16%) -0.0003 0.5875 0.0154 0.0021 0.0006 0.7198 0.0038 -0.0062 -0.0071 0.3670 -0.0053 -0.0034 -0.0054 -0.0001 0.0000 0.0000 0.0000 0.0340 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0184 -0.0005 -0.0100 -0.0013 ( 40.49%) 0.6363* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0004 -0.0211 -0.0106 0.0000 12. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99922) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99922) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99975) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.97694) LP ( 1) O 5 s( 35.35%)p 1.83( 64.52%)d 0.00( 0.14%) -0.0002 0.5940 0.0241 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.8032 0.0074 0.0034 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0309 -0.0029 0.0198 0.0000 18. (1.76545) LP ( 2) O 5 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9990 0.0079 0.0093 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0430 0.0004 0.0000 0.0000 0.0000 0.0000 19. (0.00442) RY*( 1) C 1 s( 2.81%)p30.10( 84.67%)d 4.45( 12.51%) 0.0000 0.0176 0.1623 -0.0269 -0.0277 0.0451 0.6434 -0.0049 -0.0889 0.0838 0.6283 -0.0085 -0.1445 0.0000 0.0000 0.0000 0.0000 -0.0196 0.0754 0.0000 0.0000 0.0000 0.0000 -0.2296 -0.0303 0.2274 -0.1172 20. (0.00343) RY*( 2) C 1 s( 7.98%)p10.62( 84.77%)d 0.91( 7.25%) 0.0000 -0.0141 0.2797 0.0352 0.0115 -0.0310 0.5786 -0.1313 0.0833 -0.0308 -0.6756 0.1304 0.1157 0.0000 0.0001 0.0000 0.0000 0.1886 0.0632 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.1390 0.0949 -0.0670 21. (0.00232) RY*( 3) C 1 s( 0.00%)p 1.00( 85.32%)d 0.17( 14.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0391 0.9048 -0.0140 0.1812 0.0000 0.0000 -0.2777 0.0909 0.2219 -0.1105 0.0000 0.0000 0.0000 0.0000 22. (0.00111) RY*( 4) C 1 s( 0.00%)p 1.00( 9.69%)d 9.32( 90.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0245 -0.1029 0.2923 -0.0165 0.0000 0.0000 0.3496 0.1673 0.8641 0.0792 -0.0001 0.0000 -0.0001 0.0000 23. (0.00097) RY*( 5) C 1 s( 1.53%)p47.06( 72.06%)d17.25( 26.41%) 0.0000 0.0017 0.1208 -0.0175 0.0199 0.0090 0.1603 -0.1481 0.0406 -0.0106 0.0898 -0.7723 0.2579 0.0000 -0.0001 0.0001 0.0000 0.0646 0.1817 0.0000 0.0000 0.0001 0.0000 0.3963 0.0659 -0.2443 0.0760 24. (0.00060) RY*( 6) C 1 s( 51.67%)p 0.19( 9.57%)d 0.75( 38.76%) 0.0000 0.0145 0.7173 -0.0389 -0.0221 0.0159 -0.2059 0.1022 -0.1308 -0.0004 -0.0168 -0.0893 0.1312 0.0000 0.0000 0.0000 0.0000 0.0479 -0.3004 0.0000 0.0000 -0.0001 0.0000 -0.2748 0.4680 0.0171 -0.0165 25. (0.00024) RY*( 7) C 1 s( 16.56%)p 1.89( 31.31%)d 3.15( 52.13%) 0.0000 -0.0025 -0.0238 0.3914 -0.1087 0.0092 -0.0997 -0.0298 -0.1536 0.0059 -0.0310 0.0198 0.5265 0.0000 0.0000 0.0000 0.0000 -0.4066 0.4923 0.0000 0.0000 0.0000 0.0000 -0.2619 0.0317 0.1608 -0.1346 26. (0.00010) RY*( 8) C 1 s( 5.81%)p 4.76( 27.66%)d11.45( 66.53%) 27. (0.00003) RY*( 9) C 1 s( 21.22%)p 0.96( 20.29%)d 2.76( 58.49%) 28. (0.00000) RY*(10) C 1 s( 3.60%)p22.53( 81.00%)d 4.28( 15.40%) 29. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 90.83%)d 0.10( 9.17%) 30. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*(13) C 1 s( 96.63%)p 0.01( 0.86%)d 0.03( 2.50%) 32. (0.00001) RY*(14) C 1 s( 3.09%)p 4.72( 14.59%)d26.64( 82.32%) 33. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 12.23%)d 7.18( 87.77%) 34. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 35. (0.00000) RY*(17) C 1 s( 43.79%)p 0.70( 30.49%)d 0.59( 25.73%) 36. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 1.28%)d77.38( 98.72%) 37. (0.00000) RY*(19) C 1 s( 19.37%)p 2.01( 38.88%)d 2.16( 41.75%) 38. (0.00000) RY*(20) C 1 s( 16.31%)p 0.57( 9.34%)d 4.56( 74.35%) 39. (0.00001) RY*(21) C 1 s( 0.35%)p99.99( 80.47%)d55.43( 19.18%) 40. (0.00001) RY*(22) C 1 s( 9.43%)p 1.54( 14.55%)d 8.06( 76.02%) 41. (0.00447) RY*( 1) C 2 s( 8.85%)p 9.53( 84.38%)d 0.76( 6.77%) 0.0000 -0.0171 0.2918 -0.0549 -0.0080 -0.0216 0.3171 -0.0009 0.0226 0.0077 0.8371 -0.1967 -0.0517 0.0000 -0.0001 0.0000 0.0000 0.0554 -0.2427 0.0000 0.0000 0.0000 0.0000 -0.0297 0.0481 0.0489 -0.0127 42. (0.00173) RY*( 2) C 2 s( 0.00%)p 1.00( 77.03%)d 0.30( 22.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0503 0.8541 0.1295 0.1466 0.0000 0.0000 -0.4336 -0.1349 0.0055 0.1533 0.0000 0.0000 0.0000 0.0000 43. (0.00144) RY*( 3) C 2 s( 0.33%)p99.99( 94.08%)d17.03( 5.59%) 0.0000 0.0146 0.0392 -0.0163 0.0356 -0.0411 -0.8626 0.1484 0.1842 0.0469 0.3502 -0.0152 -0.1181 0.0000 0.0000 0.0000 0.0000 -0.0564 0.1634 0.0000 0.0000 0.0000 0.0000 0.0820 -0.1009 0.0706 -0.0640 44. (0.00055) RY*( 4) C 2 s( 27.10%)p 1.32( 35.87%)d 1.37( 37.03%) 0.0000 0.0104 0.5198 0.0091 -0.0260 0.0180 0.0928 -0.3227 0.2554 -0.0031 -0.0873 0.2209 -0.3521 0.0000 0.0000 0.0000 0.0000 -0.3630 0.3710 0.0000 0.0000 0.0000 0.0000 -0.2015 0.2126 0.1048 -0.0641 45. (0.00046) RY*( 5) C 2 s( 23.99%)p 1.50( 36.09%)d 1.66( 39.92%) 0.0000 0.0157 0.4862 -0.0045 0.0571 0.0117 0.0718 0.3251 -0.4222 0.0037 -0.1147 -0.1564 0.1844 0.0000 0.0000 0.0000 0.0000 -0.2615 0.1873 0.0000 0.0000 0.0000 0.0000 0.2703 -0.4256 0.1496 -0.1385 46. (0.00026) RY*( 6) C 2 s( 19.42%)p 0.89( 17.30%)d 3.26( 63.27%) 0.0000 0.0183 0.2451 0.3658 -0.0048 0.0297 -0.0874 0.2133 -0.0858 0.0157 -0.1987 -0.1693 -0.2080 0.0000 0.0000 0.0000 0.0000 0.5252 -0.1373 0.0000 0.0000 0.0000 0.0000 -0.3228 0.1636 0.3760 -0.2564 47. (0.00013) RY*( 7) C 2 s( 0.00%)p 1.00( 11.78%)d 7.49( 88.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.2907 -0.0672 0.1694 0.0000 0.0000 0.3486 0.4957 -0.6627 -0.2752 0.0001 0.0000 0.0000 0.0000 48. (0.00009) RY*( 8) C 2 s( 32.42%)p 0.99( 32.19%)d 1.09( 35.39%) 49. (0.00004) RY*( 9) C 2 s( 20.44%)p 1.22( 24.94%)d 2.67( 54.62%) 50. (0.00004) RY*(10) C 2 s( 38.47%)p 0.67( 25.61%)d 0.93( 35.92%) 51. (0.00001) RY*(11) C 2 s( 2.06%)p15.38( 31.62%)d32.26( 66.33%) 52. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 98.70%)d 0.01( 1.30%) 53. (0.00000) RY*(13) C 2 s( 6.27%)p11.15( 69.86%)d 3.81( 23.87%) 54. (0.00000) RY*(14) C 2 s( 16.50%)p 0.79( 13.06%)d 4.27( 70.44%) 55. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 6.32%)d14.82( 93.68%) 56. (0.00000) RY*(16) C 2 s( 6.60%)p11.08( 73.10%)d 3.08( 20.30%) 57. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 7.16%)d12.96( 92.84%) 58. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 59. (0.00000) RY*(19) C 2 s( 3.65%)p15.59( 56.87%)d10.82( 39.48%) 60. (0.00000) RY*(20) C 2 s( 90.83%)p 0.03( 2.84%)d 0.07( 6.33%) 61. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 62. (0.00000) RY*(22) C 2 s( 3.33%)p 0.75( 2.51%)d28.26( 94.16%) 63. (0.00447) RY*( 1) C 3 s( 8.85%)p 9.53( 84.38%)d 0.76( 6.77%) 0.0000 -0.0171 0.2918 -0.0549 -0.0080 0.0216 -0.3171 0.0009 -0.0226 0.0077 0.8371 -0.1967 -0.0517 0.0000 0.0000 0.0000 0.0000 -0.0554 0.2427 0.0000 0.0000 0.0000 0.0000 -0.0297 0.0481 0.0489 -0.0127 64. (0.00173) RY*( 2) C 3 s( 0.00%)p 1.00( 77.03%)d 0.30( 22.97%) 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 -0.0503 0.8541 0.1295 0.1466 0.0000 0.0000 0.4336 0.1349 0.0055 0.1533 0.0000 0.0000 0.0000 0.0000 65. (0.00144) RY*( 3) C 3 s( 0.33%)p99.99( 94.08%)d17.03( 5.59%) 0.0000 0.0146 0.0392 -0.0163 0.0356 0.0411 0.8626 -0.1484 -0.1842 0.0469 0.3502 -0.0152 -0.1181 0.0000 0.0000 0.0000 0.0000 0.0564 -0.1635 0.0000 0.0000 0.0000 0.0000 0.0820 -0.1009 0.0706 -0.0640 66. (0.00055) RY*( 4) C 3 s( 27.10%)p 1.32( 35.87%)d 1.37( 37.03%) 0.0000 0.0104 0.5198 0.0091 -0.0260 -0.0180 -0.0928 0.3227 -0.2554 -0.0031 -0.0873 0.2209 -0.3521 0.0000 0.0000 0.0000 0.0000 0.3630 -0.3710 0.0000 0.0000 0.0000 0.0000 -0.2015 0.2126 0.1048 -0.0641 67. (0.00046) RY*( 5) C 3 s( 23.99%)p 1.50( 36.09%)d 1.66( 39.92%) 0.0000 0.0157 0.4862 -0.0045 0.0571 -0.0117 -0.0718 -0.3251 0.4222 0.0037 -0.1147 -0.1564 0.1844 0.0000 0.0000 0.0000 0.0000 0.2615 -0.1873 0.0000 0.0000 0.0000 0.0000 0.2702 -0.4256 0.1496 -0.1385 68. (0.00026) RY*( 6) C 3 s( 19.42%)p 0.89( 17.30%)d 3.26( 63.27%) 0.0000 0.0183 0.2451 0.3658 -0.0048 -0.0297 0.0874 -0.2133 0.0858 0.0157 -0.1987 -0.1693 -0.2080 0.0000 0.0000 0.0000 0.0000 -0.5252 0.1373 0.0001 0.0000 0.0001 0.0000 -0.3228 0.1636 0.3760 -0.2564 69. (0.00013) RY*( 7) C 3 s( 0.00%)p 1.00( 11.78%)d 7.49( 88.22%) 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 -0.0109 -0.2907 0.0672 -0.1694 0.0000 0.0001 0.3485 0.4957 0.6627 0.2752 0.0000 0.0000 -0.0001 0.0000 70. (0.00009) RY*( 8) C 3 s( 32.42%)p 0.99( 32.19%)d 1.09( 35.39%) 71. (0.00004) RY*( 9) C 3 s( 20.44%)p 1.22( 24.94%)d 2.67( 54.62%) 72. (0.00004) RY*(10) C 3 s( 38.47%)p 0.67( 25.61%)d 0.93( 35.92%) 73. (0.00001) RY*(11) C 3 s( 2.06%)p15.38( 31.62%)d32.26( 66.33%) 74. (0.00000) RY*(12) C 3 s( 0.00%)p 1.00( 98.70%)d 0.01( 1.30%) 75. (0.00000) RY*(13) C 3 s( 6.27%)p11.15( 69.86%)d 3.81( 23.87%) 76. (0.00000) RY*(14) C 3 s( 16.50%)p 0.79( 13.06%)d 4.27( 70.44%) 77. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 6.32%)d14.82( 93.68%) 78. (0.00000) RY*(16) C 3 s( 6.60%)p11.08( 73.10%)d 3.08( 20.30%) 79. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 7.16%)d12.96( 92.84%) 80. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 81. (0.00000) RY*(19) C 3 s( 3.65%)p15.59( 56.87%)d10.82( 39.49%) 82. (0.00000) RY*(20) C 3 s( 90.83%)p 0.03( 2.84%)d 0.07( 6.33%) 83. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 84. (0.00000) RY*(22) C 3 s( 3.33%)p 0.75( 2.51%)d28.26( 94.16%) 85. (0.00442) RY*( 1) C 4 s( 2.81%)p30.10( 84.67%)d 4.45( 12.51%) 0.0000 0.0176 0.1623 -0.0269 -0.0277 -0.0451 -0.6434 0.0049 0.0889 0.0838 0.6283 -0.0085 -0.1445 0.0000 0.0000 0.0000 0.0000 0.0196 -0.0754 0.0000 0.0000 0.0000 0.0000 -0.2296 -0.0303 0.2274 -0.1172 86. (0.00343) RY*( 2) C 4 s( 7.98%)p10.62( 84.77%)d 0.91( 7.25%) 0.0000 -0.0141 0.2797 0.0352 0.0115 0.0310 -0.5786 0.1313 -0.0833 -0.0308 -0.6756 0.1304 0.1157 0.0000 0.0000 0.0000 0.0000 -0.1886 -0.0632 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.1390 0.0949 -0.0670 87. (0.00232) RY*( 3) C 4 s( 0.00%)p 1.00( 85.32%)d 0.17( 14.68%) 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 -0.0391 0.9048 -0.0140 0.1812 0.0000 0.0000 0.2777 -0.0909 0.2219 -0.1105 0.0000 0.0000 0.0000 0.0000 88. (0.00111) RY*( 4) C 4 s( 0.00%)p 1.00( 9.69%)d 9.32( 90.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0001 0.0245 -0.1029 0.2923 -0.0165 0.0000 -0.0001 -0.3496 -0.1673 0.8641 0.0792 0.0000 0.0000 -0.0001 0.0000 89. (0.00097) RY*( 5) C 4 s( 1.53%)p47.06( 72.06%)d17.25( 26.41%) 0.0000 0.0017 0.1208 -0.0175 0.0199 -0.0090 -0.1603 0.1481 -0.0406 -0.0106 0.0898 -0.7723 0.2579 0.0000 0.0001 0.0000 0.0000 -0.0646 -0.1817 0.0001 0.0001 -0.0002 0.0000 0.3963 0.0659 -0.2443 0.0760 90. (0.00060) RY*( 6) C 4 s( 51.67%)p 0.19( 9.57%)d 0.75( 38.76%) 0.0000 0.0145 0.7173 -0.0389 -0.0221 -0.0159 0.2059 -0.1022 0.1308 -0.0004 -0.0168 -0.0893 0.1312 0.0000 0.0000 0.0000 0.0000 -0.0479 0.3004 0.0000 -0.0001 0.0000 0.0000 -0.2748 0.4680 0.0171 -0.0165 91. (0.00024) RY*( 7) C 4 s( 16.56%)p 1.89( 31.31%)d 3.15( 52.13%) 0.0000 -0.0025 -0.0238 0.3914 -0.1087 -0.0092 0.0997 0.0298 0.1536 0.0059 -0.0310 0.0198 0.5265 0.0000 0.0000 0.0000 -0.0001 0.4066 -0.4923 0.0000 0.0001 0.0000 0.0000 -0.2619 0.0317 0.1608 -0.1346 92. (0.00010) RY*( 8) C 4 s( 5.81%)p 4.76( 27.66%)d11.45( 66.53%) 93. (0.00003) RY*( 9) C 4 s( 21.22%)p 0.96( 20.29%)d 2.76( 58.49%) 94. (0.00000) RY*(10) C 4 s( 3.60%)p22.53( 81.00%)d 4.28( 15.40%) 95. (0.00000) RY*(11) C 4 s( 0.00%)p 1.00( 90.83%)d 0.10( 9.17%) 96. (0.00000) RY*(12) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 97. (0.00000) RY*(13) C 4 s( 96.63%)p 0.01( 0.86%)d 0.03( 2.50%) 98. (0.00001) RY*(14) C 4 s( 3.09%)p 4.72( 14.59%)d26.64( 82.32%) 99. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 12.23%)d 7.18( 87.77%) 100. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 101. (0.00000) RY*(17) C 4 s( 43.79%)p 0.70( 30.49%)d 0.59( 25.73%) 102. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 1.28%)d77.38( 98.72%) 103. (0.00000) RY*(19) C 4 s( 19.37%)p 2.01( 38.88%)d 2.16( 41.75%) 104. (0.00000) RY*(20) C 4 s( 16.31%)p 0.57( 9.34%)d 4.56( 74.35%) 105. (0.00001) RY*(21) C 4 s( 0.35%)p99.99( 80.47%)d55.43( 19.18%) 106. (0.00001) RY*(22) C 4 s( 9.43%)p 1.54( 14.55%)d 8.06( 76.02%) 107. (0.00380) RY*( 1) O 5 s( 6.31%)p14.37( 90.61%)d 0.49( 3.09%) 0.0000 -0.0112 0.2337 0.0911 0.0035 0.0000 0.0000 0.0000 0.0000 0.0126 -0.9460 0.0937 0.0466 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0563 0.1658 -0.0118 -0.0085 108. (0.00319) RY*( 2) O 5 s( 0.00%)p 1.00( 95.98%)d 0.04( 4.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.9774 0.0651 0.0153 0.0000 0.0000 0.0000 0.0000 0.1983 0.0299 0.0000 0.0000 0.0000 0.0000 109. (0.00056) RY*( 3) O 5 s( 62.58%)p 0.09( 5.85%)d 0.50( 31.58%) 0.0000 -0.0007 0.7484 0.2563 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0450 0.1571 -0.0420 0.1732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.5450 -0.1362 -0.0007 -0.0108 110. (0.00045) RY*( 4) O 5 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0369 0.7142 -0.5298 0.2139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2837 -0.2856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. (0.00028) RY*( 5) 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 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.8149 0.5796 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 112. (0.00022) RY*( 6) O 5 s( 5.85%)p 5.70( 33.32%)d10.41( 60.83%) 0.0000 -0.0158 0.2213 0.0908 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0297 0.1974 0.5388 0.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.3032 0.2954 -0.6520 0.0629 113. (0.00007) RY*( 7) O 5 s( 0.00%)p 1.00( 39.12%)d 1.56( 60.88%) 114. (0.00005) RY*( 8) O 5 s( 21.98%)p 0.81( 17.69%)d 2.75( 60.33%) 115. (0.00002) RY*( 9) O 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 116. (0.00001) RY*(10) O 5 s( 0.31%)p99.99( 52.96%)d99.99( 46.73%) 117. (0.00000) RY*(11) O 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 118. (0.00000) RY*(12) O 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 119. (0.00000) RY*(13) O 5 s( 97.68%)p 0.01( 0.73%)d 0.02( 1.59%) 120. (0.00000) RY*(14) O 5 s( 0.00%)p 1.00( 13.84%)d 6.22( 86.16%) 121. (0.00000) RY*(15) O 5 s( 0.00%)p 1.00( 64.10%)d 0.56( 35.90%) 122. (0.00000) RY*(16) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 123. (0.00000) RY*(17) O 5 s( 0.00%)p 1.00( 4.12%)d23.26( 95.88%) 124. (0.00000) RY*(18) O 5 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 125. (0.00000) RY*(19) O 5 s( 99.90%)p 0.00( 0.05%)d 0.00( 0.05%) 126. (0.00000) RY*(20) O 5 s( 1.01%)p 3.27( 3.31%)d94.77( 95.68%) 127. (0.00000) RY*(21) O 5 s( 4.30%)p22.23( 95.69%)d 0.00( 0.01%) 128. (0.00000) RY*(22) O 5 s( 0.08%)p 2.02( 0.16%)d99.99( 99.75%) 129. (0.00025) RY*( 1) H 6 s( 89.63%)p 0.12( 10.37%) -0.0052 0.9299 -0.1775 0.0926 -0.3084 0.0001 130. (0.00019) RY*( 2) H 6 s( 95.24%)p 0.05( 4.76%) 0.0026 0.2548 0.9421 -0.0351 0.2153 0.0000 131. (0.00017) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0000 0.0001 1.0000 132. (0.00005) RY*( 4) H 6 s( 12.61%)p 6.93( 87.39%) 133. (0.00002) RY*( 5) H 6 s( 2.57%)p37.84( 97.43%) 134. (0.00027) RY*( 1) H 7 s( 97.35%)p 0.03( 2.65%) 0.0034 0.9852 0.0548 -0.1246 -0.1046 0.0002 135. (0.00022) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0002 -0.0001 -0.0001 -1.0000 136. (0.00020) RY*( 3) H 7 s( 97.76%)p 0.02( 2.24%) 0.0027 -0.0791 0.9856 -0.0939 -0.1166 0.0002 137. (0.00005) RY*( 4) H 7 s( 2.42%)p40.27( 97.58%) 138. (0.00004) RY*( 5) H 7 s( 2.52%)p38.66( 97.48%) 139. (0.00027) RY*( 1) H 8 s( 97.35%)p 0.03( 2.65%) 0.0034 0.9852 0.0548 0.1246 -0.1046 -0.0002 140. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0002 0.0001 0.0000 1.0000 141. (0.00020) RY*( 3) H 8 s( 97.76%)p 0.02( 2.24%) 0.0027 -0.0791 0.9856 0.0939 -0.1166 -0.0002 142. (0.00005) RY*( 4) H 8 s( 2.42%)p40.28( 97.58%) 143. (0.00004) RY*( 5) H 8 s( 2.52%)p38.66( 97.48%) 144. (0.00025) RY*( 1) H 9 s( 89.63%)p 0.12( 10.37%) -0.0052 0.9299 -0.1775 -0.0926 -0.3084 -0.0001 145. (0.00019) RY*( 2) H 9 s( 95.24%)p 0.05( 4.76%) 0.0026 0.2548 0.9421 0.0351 0.2153 -0.0001 146. (0.00017) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0001 0.0000 0.0000 1.0000 147. (0.00005) RY*( 4) H 9 s( 12.61%)p 6.93( 87.39%) 148. (0.00002) RY*( 5) H 9 s( 2.57%)p37.84( 97.43%) 149. (0.01192) BD*( 1) C 1 - C 2 ( 50.43%) 0.7102* C 1 s( 41.46%)p 1.41( 58.33%)d 0.01( 0.21%) -0.0001 -0.6437 0.0097 0.0070 0.0006 -0.1437 -0.0349 0.0127 -0.0006 0.7483 -0.0347 -0.0144 0.0037 0.0000 0.0000 0.0000 0.0000 0.0238 0.0003 0.0000 0.0000 0.0000 0.0000 0.0308 0.0026 0.0241 -0.0041 ( 49.57%) -0.7040* C 2 s( 34.00%)p 1.93( 65.76%)d 0.01( 0.24%) 0.0000 -0.5829 0.0121 0.0002 -0.0002 0.3124 -0.0497 0.0043 0.0008 -0.7463 0.0202 0.0121 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0140 0.0066 0.0000 0.0000 0.0000 0.0000 0.0323 0.0052 0.0326 -0.0047 150. (0.21302) BD*( 2) C 1 - C 2 ( 52.05%) 0.7215* C 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 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 0.9979 0.0521 0.0166 0.0058 0.0000 0.0000 0.0081 0.0062 -0.0321 0.0011 0.0000 0.0000 0.0000 0.0000 ( 47.95%) -0.6925* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9975 0.0552 0.0154 0.0046 0.0000 0.0000 -0.0005 -0.0008 0.0399 -0.0014 0.0000 0.0000 0.0000 0.0000 151. (0.01333) BD*( 1) C 1 - O 5 ( 70.20%) 0.8378* C 1 s( 23.86%)p 3.18( 75.84%)d 0.01( 0.30%) 0.0002 -0.4880 0.0182 -0.0089 0.0003 -0.6746 0.0286 0.0121 0.0021 -0.5434 0.0830 -0.0117 -0.0033 0.0001 0.0000 0.0000 0.0000 -0.0402 -0.0116 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0033 0.0264 0.0064 ( 29.80%) -0.5459* O 5 s( 32.33%)p 2.08( 67.28%)d 0.01( 0.39%) 0.0001 -0.5683 0.0178 -0.0017 0.0000 0.7048 -0.0210 -0.0066 -0.0008 0.4187 0.0147 -0.0079 -0.0013 -0.0001 0.0000 0.0000 0.0000 -0.0525 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0055 -0.0014 0.0331 -0.0011 152. (0.01249) BD*( 1) C 1 - H 6 ( 40.49%) 0.6363* C 1 s( 34.53%)p 1.89( 65.30%)d 0.00( 0.16%) 0.0003 -0.5875 -0.0154 -0.0021 -0.0006 0.7198 0.0038 -0.0062 -0.0071 -0.3670 0.0053 0.0034 0.0054 0.0000 0.0000 0.0000 0.0000 0.0340 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0184 0.0005 0.0100 0.0013 ( 59.51%) -0.7714* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0000 -0.0004 -0.0211 0.0106 0.0000 153. (0.00945) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 33.25%)p 2.00( 66.50%)d 0.01( 0.24%) 0.0000 0.5765 -0.0102 -0.0012 -0.0003 0.8063 -0.0214 -0.0135 0.0007 -0.1108 0.0448 -0.0083 0.0003 0.0000 0.0000 0.0000 0.0000 0.0053 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0314 0.0073 -0.0363 0.0072 ( 50.00%) -0.7071* C 3 s( 33.25%)p 2.00( 66.50%)d 0.01( 0.24%) 0.0000 0.5765 -0.0102 -0.0012 -0.0003 -0.8063 0.0214 0.0135 -0.0007 -0.1108 0.0448 -0.0083 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0034 0.0000 0.0000 0.0000 0.0000 0.0314 0.0073 -0.0363 0.0072 154. (0.00965) BD*( 1) C 2 - H 7 ( 39.42%) 0.6279* C 2 s( 32.49%)p 2.07( 67.41%)d 0.00( 0.10%) -0.0003 0.5697 0.0177 0.0014 0.0002 -0.4975 -0.0029 -0.0001 0.0035 -0.6531 0.0004 -0.0021 0.0044 0.0000 0.0000 0.0000 0.0000 0.0260 0.0070 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.0010 -0.0134 -0.0024 ( 60.58%) -0.7783* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0009 0.0155 0.0184 0.0000 155. (0.01192) BD*( 1) C 3 - C 4 ( 49.57%) 0.7040* C 3 s( 34.00%)p 1.93( 65.76%)d 0.01( 0.24%) 0.0000 -0.5829 0.0121 0.0002 -0.0002 -0.3124 0.0497 -0.0043 -0.0008 -0.7463 0.0202 0.0121 -0.0026 0.0001 0.0000 0.0000 0.0000 -0.0140 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0323 0.0052 0.0326 -0.0047 ( 50.43%) -0.7102* C 4 s( 41.46%)p 1.41( 58.33%)d 0.01( 0.21%) -0.0001 -0.6437 0.0097 0.0070 0.0006 0.1437 0.0349 -0.0127 0.0006 0.7483 -0.0347 -0.0144 0.0037 -0.0001 0.0000 0.0000 0.0000 -0.0238 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0308 0.0026 0.0241 -0.0041 156. (0.21302) BD*( 2) C 3 - C 4 ( 47.95%) 0.6925* C 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.9975 -0.0552 -0.0154 -0.0046 0.0000 0.0000 -0.0005 -0.0008 -0.0399 0.0014 0.0000 0.0000 0.0000 0.0000 ( 52.05%) -0.7215* C 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.9979 -0.0521 -0.0166 -0.0058 0.0000 0.0000 0.0081 0.0062 0.0321 -0.0011 0.0000 0.0000 0.0000 0.0000 157. (0.00965) BD*( 1) C 3 - H 8 ( 39.42%) 0.6279* C 3 s( 32.49%)p 2.07( 67.41%)d 0.00( 0.10%) -0.0003 0.5697 0.0177 0.0014 0.0002 0.4975 0.0029 0.0001 -0.0035 -0.6531 0.0004 -0.0021 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0260 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.0010 -0.0134 -0.0024 ( 60.58%) -0.7783* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0009 -0.0155 0.0184 0.0000 158. (0.01333) BD*( 1) C 4 - O 5 ( 70.20%) 0.8378* C 4 s( 23.86%)p 3.18( 75.84%)d 0.01( 0.30%) -0.0002 0.4880 -0.0182 0.0089 -0.0003 -0.6746 0.0286 0.0121 0.0021 0.5434 -0.0830 0.0117 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0402 -0.0116 0.0000 0.0000 0.0000 0.0000 0.0233 -0.0033 -0.0264 -0.0064 ( 29.80%) -0.5459* O 5 s( 32.33%)p 2.08( 67.28%)d 0.01( 0.39%) -0.0001 0.5683 -0.0178 0.0017 0.0000 0.7048 -0.0210 -0.0066 -0.0008 -0.4187 -0.0147 0.0079 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0525 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0014 -0.0331 0.0011 159. (0.01249) BD*( 1) C 4 - H 9 ( 40.49%) 0.6363* C 4 s( 34.53%)p 1.89( 65.30%)d 0.00( 0.16%) 0.0003 -0.5875 -0.0154 -0.0021 -0.0006 -0.7198 -0.0038 0.0062 0.0071 -0.3670 0.0053 0.0034 0.0054 0.0001 0.0000 0.0000 0.0000 -0.0340 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0184 0.0005 0.0100 0.0013 ( 59.51%) -0.7714* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0000 -0.0004 0.0211 0.0106 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 90.0 286.2 90.0 283.3 2.8 90.0 110.5 4.3 2. BD ( 2) C 1 - C 2 90.0 286.2 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - O 5 90.0 36.6 -- -- -- 90.0 212.1 4.5 4. BD ( 1) C 1 - H 6 90.0 152.5 90.0 153.6 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 0.0 90.0 354.5 5.5 90.0 185.5 5.5 7. BD ( 1) C 3 - C 4 90.0 73.8 90.0 69.5 4.3 90.0 256.7 2.8 8. BD ( 2) C 3 - C 4 90.0 73.8 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - O 5 90.0 143.4 -- -- -- 90.0 327.9 4.5 11. BD ( 1) C 4 - H 9 90.0 27.5 90.0 26.4 1.1 -- -- -- 17. LP ( 1) O 5 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 2) O 5 -- -- 0.0 0.0 -- -- -- -- 150. BD*( 2) C 1 - C 2 90.0 286.2 0.0 0.0 90.0 0.0 0.0 90.0 156. BD*( 2) C 3 - C 4 90.0 73.8 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 / 63. RY*( 1) C 3 2.11 2.78 0.069 1. BD ( 1) C 1 - C 2 /107. RY*( 1) O 5 0.87 2.21 0.039 1. BD ( 1) C 1 - C 2 /152. BD*( 1) C 1 - H 6 2.23 1.61 0.054 1. BD ( 1) C 1 - C 2 /153. BD*( 1) C 2 - C 3 2.12 1.74 0.054 1. BD ( 1) C 1 - C 2 /154. BD*( 1) C 2 - H 7 1.79 1.64 0.048 1. BD ( 1) C 1 - C 2 /157. BD*( 1) C 3 - H 8 4.64 1.64 0.078 2. BD ( 2) C 1 - C 2 / 64. RY*( 2) C 3 2.64 1.31 0.054 2. BD ( 2) C 1 - C 2 /108. RY*( 2) O 5 1.67 1.03 0.038 2. BD ( 2) C 1 - C 2 /156. BD*( 2) C 3 - C 4 27.88 0.54 0.113 3. BD ( 1) C 1 - O 5 / 43. RY*( 3) C 2 1.58 2.55 0.057 3. BD ( 1) C 1 - O 5 / 85. RY*( 1) C 4 1.03 2.38 0.044 3. BD ( 1) C 1 - O 5 / 86. RY*( 2) C 4 1.85 2.89 0.065 3. BD ( 1) C 1 - O 5 /154. BD*( 1) C 2 - H 7 2.67 1.83 0.062 3. BD ( 1) C 1 - O 5 /159. BD*( 1) C 4 - H 9 2.40 1.81 0.059 4. BD ( 1) C 1 - H 6 / 41. RY*( 1) C 2 1.88 2.58 0.062 4. BD ( 1) C 1 - H 6 / 44. RY*( 4) C 2 0.50 2.69 0.033 4. BD ( 1) C 1 - H 6 /107. RY*( 1) O 5 1.30 2.00 0.046 4. BD ( 1) C 1 - H 6 /149. BD*( 1) C 1 - C 2 1.81 1.61 0.048 4. BD ( 1) C 1 - H 6 /153. BD*( 1) C 2 - C 3 1.82 1.53 0.047 4. BD ( 1) C 1 - H 6 /158. BD*( 1) C 4 - O 5 3.33 1.38 0.061 5. BD ( 1) C 2 - C 3 / 19. RY*( 1) C 1 1.77 2.11 0.055 5. BD ( 1) C 2 - C 3 / 24. RY*( 6) C 1 0.68 2.74 0.039 5. BD ( 1) C 2 - C 3 / 85. RY*( 1) C 4 1.77 2.11 0.055 5. BD ( 1) C 2 - C 3 / 90. RY*( 6) C 4 0.68 2.74 0.039 5. BD ( 1) C 2 - C 3 /149. BD*( 1) C 1 - C 2 2.29 1.74 0.056 5. BD ( 1) C 2 - C 3 /151. BD*( 1) C 1 - O 5 2.33 1.51 0.053 5. BD ( 1) C 2 - C 3 /152. BD*( 1) C 1 - H 6 5.64 1.54 0.083 5. BD ( 1) C 2 - C 3 /154. BD*( 1) C 2 - H 7 1.41 1.56 0.042 5. BD ( 1) C 2 - C 3 /155. BD*( 1) C 3 - C 4 2.29 1.74 0.056 5. BD ( 1) C 2 - C 3 /157. BD*( 1) C 3 - H 8 1.41 1.56 0.042 5. BD ( 1) C 2 - C 3 /158. BD*( 1) C 4 - O 5 2.33 1.51 0.053 5. BD ( 1) C 2 - C 3 /159. BD*( 1) C 4 - H 9 5.64 1.54 0.083 6. BD ( 1) C 2 - H 7 / 20. RY*( 2) C 1 2.30 2.47 0.067 6. BD ( 1) C 2 - H 7 / 25. RY*( 7) C 1 0.99 4.08 0.057 6. BD ( 1) C 2 - H 7 / 26. RY*( 8) C 1 0.67 2.71 0.038 6. BD ( 1) C 2 - H 7 / 63. RY*( 1) C 3 1.70 2.55 0.059 6. BD ( 1) C 2 - H 7 / 65. RY*( 3) C 3 0.57 2.13 0.031 6. BD ( 1) C 2 - H 7 /149. BD*( 1) C 1 - C 2 1.77 1.58 0.047 6. BD ( 1) C 2 - H 7 /151. BD*( 1) C 1 - O 5 3.14 1.35 0.058 6. BD ( 1) C 2 - H 7 /153. BD*( 1) C 2 - C 3 1.18 1.51 0.038 6. BD ( 1) C 2 - H 7 /155. BD*( 1) C 3 - C 4 1.57 1.58 0.045 7. BD ( 1) C 3 - C 4 / 41. RY*( 1) C 2 2.11 2.78 0.069 7. BD ( 1) C 3 - C 4 /107. RY*( 1) O 5 0.87 2.21 0.039 7. BD ( 1) C 3 - C 4 /153. BD*( 1) C 2 - C 3 2.12 1.74 0.054 7. BD ( 1) C 3 - C 4 /154. BD*( 1) C 2 - H 7 4.64 1.64 0.078 7. BD ( 1) C 3 - C 4 /157. BD*( 1) C 3 - H 8 1.79 1.64 0.048 7. BD ( 1) C 3 - C 4 /159. BD*( 1) C 4 - H 9 2.23 1.61 0.054 8. BD ( 2) C 3 - C 4 / 42. RY*( 2) C 2 2.64 1.31 0.054 8. BD ( 2) C 3 - C 4 /108. RY*( 2) O 5 1.67 1.03 0.038 8. BD ( 2) C 3 - C 4 /150. BD*( 2) C 1 - C 2 27.88 0.54 0.113 9. BD ( 1) C 3 - H 8 / 41. RY*( 1) C 2 1.70 2.55 0.059 9. BD ( 1) C 3 - H 8 / 43. RY*( 3) C 2 0.57 2.13 0.031 9. BD ( 1) C 3 - H 8 / 86. RY*( 2) C 4 2.30 2.47 0.067 9. BD ( 1) C 3 - H 8 / 91. RY*( 7) C 4 0.99 4.08 0.057 9. BD ( 1) C 3 - H 8 / 92. RY*( 8) C 4 0.67 2.71 0.038 9. BD ( 1) C 3 - H 8 /149. BD*( 1) C 1 - C 2 1.57 1.58 0.045 9. BD ( 1) C 3 - H 8 /153. BD*( 1) C 2 - C 3 1.18 1.51 0.038 9. BD ( 1) C 3 - H 8 /155. BD*( 1) C 3 - C 4 1.77 1.58 0.047 9. BD ( 1) C 3 - H 8 /158. BD*( 1) C 4 - O 5 3.14 1.35 0.058 10. BD ( 1) C 4 - O 5 / 19. RY*( 1) C 1 1.03 2.38 0.044 10. BD ( 1) C 4 - O 5 / 20. RY*( 2) C 1 1.85 2.89 0.065 10. BD ( 1) C 4 - O 5 / 65. RY*( 3) C 3 1.58 2.55 0.057 10. BD ( 1) C 4 - O 5 /152. BD*( 1) C 1 - H 6 2.40 1.81 0.059 10. BD ( 1) C 4 - O 5 /157. BD*( 1) C 3 - H 8 2.67 1.83 0.062 11. BD ( 1) C 4 - H 9 / 63. RY*( 1) C 3 1.88 2.58 0.062 11. BD ( 1) C 4 - H 9 / 66. RY*( 4) C 3 0.50 2.69 0.033 11. BD ( 1) C 4 - H 9 /107. RY*( 1) O 5 1.30 2.00 0.046 11. BD ( 1) C 4 - H 9 /151. BD*( 1) C 1 - O 5 3.33 1.38 0.061 11. BD ( 1) C 4 - H 9 /153. BD*( 1) C 2 - C 3 1.82 1.53 0.047 11. BD ( 1) C 4 - H 9 /155. BD*( 1) C 3 - C 4 1.81 1.61 0.048 12. CR ( 1) C 1 / 41. RY*( 1) C 2 1.12 12.99 0.108 12. CR ( 1) C 1 / 43. RY*( 3) C 2 1.21 12.56 0.110 12. CR ( 1) C 1 /130. RY*( 2) H 6 0.53 13.52 0.075 12. CR ( 1) C 1 /149. BD*( 1) C 1 - C 2 1.25 12.02 0.109 12. CR ( 1) C 1 /151. BD*( 1) C 1 - O 5 1.05 11.79 0.100 12. CR ( 1) C 1 /154. BD*( 1) C 2 - H 7 0.75 11.84 0.084 12. CR ( 1) C 1 /158. BD*( 1) C 4 - O 5 1.11 11.79 0.102 13. CR ( 1) C 2 / 20. RY*( 2) C 1 1.59 12.82 0.127 13. CR ( 1) C 2 / 65. RY*( 3) C 3 1.21 12.49 0.110 13. CR ( 1) C 2 /136. RY*( 3) H 7 0.64 13.35 0.082 13. CR ( 1) C 2 /149. BD*( 1) C 1 - C 2 0.61 11.94 0.076 13. CR ( 1) C 2 /152. BD*( 1) C 1 - H 6 1.05 11.74 0.099 13. CR ( 1) C 2 /157. BD*( 1) C 3 - H 8 0.71 11.77 0.082 14. CR ( 1) C 3 / 43. RY*( 3) C 2 1.21 12.49 0.110 14. CR ( 1) C 3 / 86. RY*( 2) C 4 1.59 12.82 0.127 14. CR ( 1) C 3 /141. RY*( 3) H 8 0.64 13.35 0.082 14. CR ( 1) C 3 /154. BD*( 1) C 2 - H 7 0.71 11.77 0.082 14. CR ( 1) C 3 /155. BD*( 1) C 3 - C 4 0.61 11.94 0.076 14. CR ( 1) C 3 /159. BD*( 1) C 4 - H 9 1.05 11.74 0.099 15. CR ( 1) C 4 / 63. RY*( 1) C 3 1.12 12.99 0.108 15. CR ( 1) C 4 / 65. RY*( 3) C 3 1.21 12.56 0.110 15. CR ( 1) C 4 /145. RY*( 2) H 9 0.53 13.52 0.075 15. CR ( 1) C 4 /151. BD*( 1) C 1 - O 5 1.11 11.79 0.102 15. CR ( 1) C 4 /155. BD*( 1) C 3 - C 4 1.25 12.02 0.109 15. CR ( 1) C 4 /157. BD*( 1) C 3 - H 8 0.75 11.84 0.084 15. CR ( 1) C 4 /158. BD*( 1) C 4 - O 5 1.05 11.79 0.100 16. CR ( 1) O 5 / 19. RY*( 1) C 1 1.94 21.63 0.183 16. CR ( 1) O 5 / 85. RY*( 1) C 4 1.94 21.63 0.183 17. LP ( 1) O 5 / 19. RY*( 1) C 1 4.18 2.04 0.083 17. LP ( 1) O 5 / 85. RY*( 1) C 4 4.18 2.04 0.083 17. LP ( 1) O 5 /149. BD*( 1) C 1 - C 2 3.84 1.67 0.072 17. LP ( 1) O 5 /152. BD*( 1) C 1 - H 6 2.17 1.47 0.050 17. LP ( 1) O 5 /155. BD*( 1) C 3 - C 4 3.84 1.67 0.072 17. LP ( 1) O 5 /159. BD*( 1) C 4 - H 9 2.17 1.47 0.050 18. LP ( 2) O 5 / 21. RY*( 3) C 1 1.61 1.16 0.041 18. LP ( 2) O 5 / 22. RY*( 4) C 1 1.34 2.68 0.057 18. LP ( 2) O 5 / 87. RY*( 3) C 4 1.61 1.16 0.041 18. LP ( 2) O 5 / 88. RY*( 4) C 4 1.34 2.68 0.057 18. LP ( 2) O 5 /150. BD*( 2) C 1 - C 2 42.38 0.66 0.150 18. LP ( 2) O 5 /156. BD*( 2) C 3 - C 4 42.38 0.66 0.150 150. BD*( 2) C 1 - C 2 / 21. RY*( 3) C 1 3.68 0.50 0.117 150. BD*( 2) C 1 - C 2 / 42. RY*( 2) C 2 0.69 0.77 0.063 150. BD*( 2) C 1 - C 2 / 47. RY*( 7) C 2 0.65 2.65 0.114 156. BD*( 2) C 3 - C 4 / 64. RY*( 2) C 3 0.69 0.77 0.063 156. BD*( 2) C 3 - C 4 / 69. RY*( 7) C 3 0.65 2.65 0.114 156. BD*( 2) C 3 - C 4 / 87. RY*( 3) C 4 3.68 0.50 0.117 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H4O) 1. BD ( 1) C 1 - C 2 1.98725 -0.95546 157(v),152(g),153(g),63(v) 154(g),107(v) 2. BD ( 2) C 1 - C 2 1.89684 -0.36462 156(v),64(v),108(v) 3. BD ( 1) C 1 - O 5 1.99186 -1.14681 154(v),159(v),86(v),43(v) 85(v) 4. BD ( 1) C 1 - H 6 1.98783 -0.74849 158(v),41(v),153(v),149(g) 107(v),44(v) 5. BD ( 1) C 2 - C 3 1.97607 -0.87800 152(v),159(v),151(v),158(v) 149(g),155(g),19(v),85(v) 154(g),157(g),24(v),90(v) 6. BD ( 1) C 2 - H 7 1.98536 -0.72265 151(v),20(v),149(g),63(v) 155(v),153(g),25(v),26(v) 65(v) 7. BD ( 1) C 3 - C 4 1.98725 -0.95546 154(v),159(g),153(g),41(v) 157(g),107(v) 8. BD ( 2) C 3 - C 4 1.89684 -0.36462 150(v),42(v),108(v) 9. BD ( 1) C 3 - H 8 1.98536 -0.72265 158(v),86(v),155(g),41(v) 149(v),153(g),91(v),92(v) 43(v) 10. BD ( 1) C 4 - O 5 1.99186 -1.14681 157(v),152(v),20(v),65(v) 19(v) 11. BD ( 1) C 4 - H 9 1.98783 -0.74849 151(v),63(v),153(v),155(g) 107(v),66(v) 12. CR ( 1) C 1 1.99915 -11.15689 149(g),43(v),41(v),158(v) 151(g),154(v),130(v) 13. CR ( 1) C 2 1.99922 -11.08044 20(v),65(v),152(v),157(v) 136(v),149(g) 14. CR ( 1) C 3 1.99922 -11.08044 86(v),43(v),159(v),154(v) 141(v),155(g) 15. CR ( 1) C 4 1.99915 -11.15689 155(g),65(v),63(v),151(v) 158(g),157(v),145(v) 16. CR ( 1) O 5 1.99975 -20.40056 19(v),85(v) 17. LP ( 1) O 5 1.97694 -0.80668 19(v),85(v),149(v),155(v) 152(v),159(v) 18. LP ( 2) O 5 1.76545 -0.47688 150(v),156(v),21(v),87(v) 22(v),88(v) 19. RY*( 1) C 1 0.00442 1.23305 20. RY*( 2) C 1 0.00343 1.74336 21. RY*( 3) C 1 0.00232 0.68468 22. RY*( 4) C 1 0.00111 2.20372 23. RY*( 5) C 1 0.00097 1.12862 24. RY*( 6) C 1 0.00060 1.86444 25. RY*( 7) C 1 0.00024 3.36135 26. RY*( 8) C 1 0.00010 1.99043 27. RY*( 9) C 1 0.00003 1.96511 28. RY*( 10) C 1 0.00000 3.18661 29. RY*( 11) C 1 0.00000 0.57968 30. RY*( 12) C 1 0.00000 2.98704 31. RY*( 13) C 1 0.00000 21.75846 32. RY*( 14) C 1 0.00001 3.56145 33. RY*( 15) C 1 0.00000 1.79550 34. RY*( 16) C 1 0.00000 2.79323 35. RY*( 17) C 1 0.00000 2.55999 36. RY*( 18) C 1 0.00000 2.79515 37. RY*( 19) C 1 0.00000 1.76172 38. RY*( 20) C 1 0.00000 2.92261 39. RY*( 21) C 1 0.00001 0.97872 40. RY*( 22) C 1 0.00001 3.48648 41. RY*( 1) C 2 0.00447 1.82937 42. RY*( 2) C 2 0.00173 0.94732 43. RY*( 3) C 2 0.00144 1.40567 44. RY*( 4) C 2 0.00055 1.94442 45. RY*( 5) C 2 0.00046 1.99527 46. RY*( 6) C 2 0.00026 1.55618 47. RY*( 7) C 2 0.00013 2.82851 48. RY*( 8) C 2 0.00009 2.43814 49. RY*( 9) C 2 0.00004 3.41792 50. RY*( 10) C 2 0.00004 2.02974 51. RY*( 11) C 2 0.00001 3.05438 52. RY*( 12) C 2 0.00000 3.17994 53. RY*( 13) C 2 0.00000 0.91560 54. RY*( 14) C 2 0.00000 3.21402 55. RY*( 15) C 2 0.00000 1.32719 56. RY*( 16) C 2 0.00000 3.01022 57. RY*( 17) C 2 0.00000 2.43025 58. RY*( 18) C 2 0.00000 2.80264 59. RY*( 19) C 2 0.00000 2.28589 60. RY*( 20) C 2 0.00000 21.32576 61. RY*( 21) C 2 0.00000 0.50411 62. RY*( 22) C 2 0.00000 3.71931 63. RY*( 1) C 3 0.00447 1.82937 64. RY*( 2) C 3 0.00173 0.94732 65. RY*( 3) C 3 0.00144 1.40567 66. RY*( 4) C 3 0.00055 1.94442 67. RY*( 5) C 3 0.00046 1.99527 68. RY*( 6) C 3 0.00026 1.55618 69. RY*( 7) C 3 0.00013 2.82851 70. RY*( 8) C 3 0.00009 2.43815 71. RY*( 9) C 3 0.00004 3.41792 72. RY*( 10) C 3 0.00004 2.02974 73. RY*( 11) C 3 0.00001 3.05438 74. RY*( 12) C 3 0.00000 3.17994 75. RY*( 13) C 3 0.00000 0.91559 76. RY*( 14) C 3 0.00000 3.21402 77. RY*( 15) C 3 0.00000 1.32718 78. RY*( 16) C 3 0.00000 3.01022 79. RY*( 17) C 3 0.00000 2.43026 80. RY*( 18) C 3 0.00000 2.80263 81. RY*( 19) C 3 0.00000 2.28589 82. RY*( 20) C 3 0.00000 21.32576 83. RY*( 21) C 3 0.00000 0.50411 84. RY*( 22) C 3 0.00000 3.71931 85. RY*( 1) C 4 0.00442 1.23305 86. RY*( 2) C 4 0.00343 1.74335 87. RY*( 3) C 4 0.00232 0.68468 88. RY*( 4) C 4 0.00111 2.20372 89. RY*( 5) C 4 0.00097 1.12862 90. RY*( 6) C 4 0.00060 1.86444 91. RY*( 7) C 4 0.00024 3.36135 92. RY*( 8) C 4 0.00010 1.99043 93. RY*( 9) C 4 0.00003 1.96511 94. RY*( 10) C 4 0.00000 3.18660 95. RY*( 11) C 4 0.00000 0.57968 96. RY*( 12) C 4 0.00000 2.98704 97. RY*( 13) C 4 0.00000 21.75846 98. RY*( 14) C 4 0.00001 3.56145 99. RY*( 15) C 4 0.00000 1.79549 100. RY*( 16) C 4 0.00000 2.79323 101. RY*( 17) C 4 0.00000 2.55999 102. RY*( 18) C 4 0.00000 2.79516 103. RY*( 19) C 4 0.00000 1.76172 104. RY*( 20) C 4 0.00000 2.92261 105. RY*( 21) C 4 0.00001 0.97872 106. RY*( 22) C 4 0.00001 3.48648 107. RY*( 1) O 5 0.00380 1.25109 108. RY*( 2) O 5 0.00319 0.66558 109. RY*( 3) O 5 0.00056 1.42597 110. RY*( 4) O 5 0.00045 2.09353 111. RY*( 5) O 5 0.00028 3.99815 112. RY*( 6) O 5 0.00022 2.29812 113. RY*( 7) O 5 0.00007 2.55458 114. RY*( 8) O 5 0.00005 1.84890 115. RY*( 9) O 5 0.00002 5.27677 116. RY*( 10) O 5 0.00001 1.51485 117. RY*( 11) O 5 0.00000 1.11061 118. RY*( 12) O 5 0.00000 5.46611 119. RY*( 13) O 5 0.00000 1.32774 120. RY*( 14) O 5 0.00000 7.20583 121. RY*( 15) O 5 0.00000 1.49419 122. RY*( 16) O 5 0.00000 5.48961 123. RY*( 17) O 5 0.00000 1.99235 124. RY*( 18) O 5 0.00000 7.41570 125. RY*( 19) O 5 0.00000 51.26867 126. RY*( 20) O 5 0.00000 6.64242 127. RY*( 21) O 5 0.00000 5.70590 128. RY*( 22) O 5 0.00000 7.46381 129. RY*( 1) H 6 0.00025 1.18872 130. RY*( 2) H 6 0.00019 2.36322 131. RY*( 3) H 6 0.00017 2.16297 132. RY*( 4) H 6 0.00005 2.46398 133. RY*( 5) H 6 0.00002 3.00698 134. RY*( 1) H 7 0.00027 1.10277 135. RY*( 2) H 7 0.00022 2.20189 136. RY*( 3) H 7 0.00020 2.26576 137. RY*( 4) H 7 0.00005 2.92130 138. RY*( 5) H 7 0.00004 2.80724 139. RY*( 1) H 8 0.00027 1.10277 140. RY*( 2) H 8 0.00022 2.20189 141. RY*( 3) H 8 0.00020 2.26575 142. RY*( 4) H 8 0.00005 2.92130 143. RY*( 5) H 8 0.00004 2.80725 144. RY*( 1) H 9 0.00025 1.18872 145. RY*( 2) H 9 0.00019 2.36322 146. RY*( 3) H 9 0.00017 2.16297 147. RY*( 4) H 9 0.00005 2.46398 148. RY*( 5) H 9 0.00002 3.00698 149. BD*( 1) C 1 - C 2 0.01192 0.85888 150. BD*( 2) C 1 - C 2 0.21302 0.18026 156(v),21(g),42(g),47(g) 151. BD*( 1) C 1 - O 5 0.01333 0.62991 152. BD*( 1) C 1 - H 6 0.01249 0.65874 153. BD*( 1) C 2 - C 3 0.00945 0.78366 154. BD*( 1) C 2 - H 7 0.00965 0.68503 155. BD*( 1) C 3 - C 4 0.01192 0.85888 156. BD*( 2) C 3 - C 4 0.21302 0.18026 150(v),87(g),64(g),69(g) 157. BD*( 1) C 3 - H 8 0.00965 0.68503 158. BD*( 1) C 4 - O 5 0.01333 0.62991 159. BD*( 1) C 4 - H 9 0.01249 0.65874 ------------------------------- Total Lewis 35.41321 ( 98.3700%) Valence non-Lewis 0.53026 ( 1.4730%) Rydberg non-Lewis 0.05653 ( 0.1570%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-29-10-4\SP\RMP2-FC\6-311+G(2d,p)\C4H4O1\SCAN-USER-1\27-Ja n-2014\0\\# mp2/6-311+g(2d,p) pop=(nbo,full) geom=connectivity\\furan_ opt\\0,1\C,0,-1.094509,0.349225,0.000024\C,0,-0.714341,-0.962711,0.000 065\C,0,0.714341,-0.962712,0.000051\C,0,1.094509,0.349225,-0.000071\O, 0,0.,1.162282,-0.000065\H,0,-2.050531,0.847136,0.000032\H,0,-1.376152, -1.815341,0.000125\H,0,1.376152,-1.815341,0.000094\H,0,2.050531,0.8471 36,-0.000141\\Version=ES64L-G09RevD.01\State=1-A\HF=-228.6889584\MP2=- 229.4812797\RMSD=1.647e-09\PG=C01 [X(C4H4O1)]\\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 57.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 16:34:53 2014.