Entering Gaussian System, Link 0=g03 Input=aceticacid.nbo.com Output=aceticacid.nbo.log Initial command: /gaussian/g03/l1.exe /scratch/Gau-8127.inp -scrdir=/scratch/ Entering Link 1 = /gaussian/g03/l1.exe PID= 8128. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.05, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Linux-G03RevB.05 8-Nov-2003 11-Apr-2009 ********************************************** %chk=aceticacid.chk --------------------------------------------------------------- # b3lyp/6-31g* pop=(full,nboread) gfprint geom=check guess=read --------------------------------------------------------------- 1/29=2,38=1/1; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,32=1,38=6/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------------------------ InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4) ------------------------------------ No Z-matrix found on checkpoint file. Cartesian coordinates read from the checkpoint file: aceticacid.chk Charge = 0 Multiplicity = 1 C -0.110528278006 0.000775495999 -1.397084041397 C -0.110001781706 -0.000108265386 0.110989260503 O 1.156048822894 0.000099674094 0.604644572103 O -1.086109991306 -0.000910787102 0.826003245503 H -1.138111612806 0.000585152335 -1.760956638997 H 0.418833627594 0.883163587300 -1.771246021397 H 0.419526487984 -0.880757219452 -1.772279956472 H 1.063421202694 -0.000505999789 1.575868761403 Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110528 0.000775 -1.397084 2 6 0 -0.110002 -0.000108 0.110989 3 8 0 1.156049 0.000100 0.604645 4 8 0 -1.086110 -0.000911 0.826003 5 1 0 -1.138112 0.000585 -1.760957 6 1 0 0.418834 0.883164 -1.771246 7 1 0 0.419526 -0.880757 -1.772280 8 1 0 1.063421 -0.000506 1.575869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508074 0.000000 3 O 2.368784 1.358889 0.000000 4 O 2.427731 1.209972 2.253059 0.000000 5 H 1.090106 2.135695 3.295336 2.587483 0.000000 6 H 1.094911 2.145378 2.639724 3.129241 1.789729 7 H 1.094911 2.145378 2.639724 3.129241 1.789729 8 H 3.196343 1.876911 0.975631 2.276573 3.997643 6 7 8 6 H 0.000000 7 H 1.763921 0.000000 8 H 3.521298 3.521298 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061967 -0.914487 0.000000 2 6 0 0.000000 0.156266 0.000000 3 8 0 -1.246728 -0.384335 0.000000 4 8 0 0.189963 1.351233 0.000000 5 1 0 2.047962 -0.449574 0.000000 6 1 0 0.949488 -1.553489 0.881961 7 1 0 0.949488 -1.553489 -0.881961 8 1 0 -1.864622 0.370691 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2752295 9.4113664 5.2983021 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.006827254687 -1.728130003168 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.006827254687 -1.728130003168 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.006827254687 -1.728130003168 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.006827254687 -1.728130003168 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.295299683379 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.000000000000 0.295299683379 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.000000000000 0.295299683379 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.295299683379 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -2.355974568224 -0.726287253057 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 10 SP 3 bf 32 - 35 -2.355974568224 -0.726287253057 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 11 SP 1 bf 36 - 39 -2.355974568224 -0.726287253057 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -2.355974568224 -0.726287253057 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 0.358977942739 2.553460707037 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 14 SP 3 bf 47 - 50 0.358977942739 2.553460707037 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 15 SP 1 bf 51 - 54 0.358977942739 2.553460707037 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 0.358977942739 2.553460707037 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.870088114810 -0.849571309262 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.870088114810 -0.849571309262 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.794273218651 -2.935669362028 1.666664038233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.794273218651 -2.935669362028 1.666664038233 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.794273218651 -2.935669362028 -1.666664038233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.794273218651 -2.935669362028 -1.666664038233 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.523625076351 0.700504320212 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -3.523625076351 0.700504320212 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7352040715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.40D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 50 18 NBsUse= 68 1.00D-06 NBFU= 50 18 Initial guess read from the checkpoint file: aceticacid.chk Initial guess orbital symmetries: Occupied (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') Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3442601. SCF Done: E(RB+HF-LYP) = -229.081799464 A.U. after 1 cycles Convg = 0.2528D-05 -V/T = 2.0089 S**2 = 0.0000 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19565 -19.13911 -10.32364 -10.20055 -1.10413 Alpha occ. eigenvalues -- -1.01398 -0.75838 -0.60947 -0.48840 -0.47480 Alpha occ. eigenvalues -- -0.46710 -0.41241 -0.39326 -0.39195 -0.31846 Alpha occ. eigenvalues -- -0.27546 Alpha virt. eigenvalues -- 0.00979 0.07432 0.11545 0.15617 0.16983 Alpha virt. eigenvalues -- 0.21391 0.28864 0.33186 0.52252 0.54104 Alpha virt. eigenvalues -- 0.58308 0.60387 0.62026 0.67084 0.76108 Alpha virt. eigenvalues -- 0.78803 0.84542 0.85653 0.88996 0.92983 Alpha virt. eigenvalues -- 0.93353 0.96991 1.03403 1.06729 1.08906 Alpha virt. eigenvalues -- 1.33344 1.37580 1.40076 1.48769 1.57544 Alpha virt. eigenvalues -- 1.71400 1.73763 1.79812 1.80199 1.83963 Alpha virt. eigenvalues -- 1.89502 1.97674 2.04435 2.18822 2.21132 Alpha virt. eigenvalues -- 2.31655 2.43710 2.45773 2.64028 2.68712 Alpha virt. eigenvalues -- 2.81056 2.95251 3.06381 3.78761 4.01781 Alpha virt. eigenvalues -- 4.14455 4.43027 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -19.19565 -19.13911 -10.32364 -10.20055 -1.10413 1 1 C 1S 0.00002 0.00001 0.00084 0.99289 -0.01612 2 2S 0.00018 0.00008 -0.00032 0.05033 0.02978 3 2PX -0.00009 -0.00003 0.00018 -0.00022 -0.01960 4 2PY -0.00001 -0.00001 -0.00020 0.00006 0.01624 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00007 -0.00104 0.00540 -0.01801 0.00297 7 3PX 0.00016 0.00097 -0.00220 0.00108 0.00114 8 3PY -0.00016 0.00019 0.00182 -0.00107 -0.00268 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 0.00000 -0.00030 -0.00918 0.00361 11 4YY -0.00004 0.00004 -0.00033 -0.00926 0.00292 12 4ZZ 0.00005 0.00000 -0.00014 -0.00917 -0.00060 13 4XY 0.00002 0.00001 0.00016 0.00005 -0.00455 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 -0.00001 0.99294 -0.00113 -0.11765 17 2S 0.00037 0.00042 0.04816 -0.00031 0.22930 18 2PX -0.00030 -0.00004 -0.00076 -0.00008 -0.07854 19 2PY -0.00013 -0.00008 0.00036 0.00012 0.05438 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00141 -0.00292 -0.00737 0.00433 0.05649 22 3PX 0.00162 -0.00038 -0.00276 0.00289 0.01942 23 3PY 0.00128 -0.00413 0.00490 -0.00169 -0.01860 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00006 -0.00007 -0.00875 -0.00039 0.00305 26 4YY 0.00010 -0.00093 -0.00819 -0.00041 0.00417 27 4ZZ 0.00000 -0.00005 -0.00955 -0.00016 -0.02068 28 4XY 0.00007 -0.00015 0.00034 0.00017 0.01268 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99274 0.00010 -0.00002 -0.00006 -0.16137 32 2S 0.02591 0.00008 0.00034 -0.00034 0.35787 33 2PX 0.00010 0.00004 -0.00013 -0.00011 0.04770 34 2PY 0.00096 -0.00006 0.00006 0.00003 0.09633 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01241 -0.00053 -0.00096 0.00130 0.33839 37 3PX 0.00080 -0.00035 -0.00072 0.00069 0.02294 38 3PY 0.00009 0.00046 -0.00151 0.00011 0.05112 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00808 0.00005 -0.00048 -0.00005 0.01097 41 4YY -0.00814 0.00001 -0.00006 -0.00014 0.00986 42 4ZZ -0.00809 0.00002 0.00042 -0.00030 -0.00812 43 4XY 0.00000 -0.00003 -0.00042 0.00002 -0.00062 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S -0.00005 0.99271 -0.00010 -0.00002 -0.10274 47 2S 0.00019 0.02554 0.00062 -0.00009 0.22171 48 2PX 0.00007 -0.00023 -0.00008 0.00002 -0.02616 49 2PY 0.00000 -0.00117 0.00001 -0.00001 -0.09615 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00104 0.01500 -0.00443 0.00018 0.20311 52 3PX -0.00028 -0.00035 0.00119 -0.00054 -0.01754 53 3PY 0.00036 -0.00189 0.00213 -0.00004 -0.03392 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00007 -0.00823 0.00033 0.00000 -0.00482 56 4YY -0.00001 -0.00766 -0.00005 0.00005 0.00738 57 4ZZ 0.00013 -0.00827 0.00051 -0.00014 -0.00425 58 4XY -0.00003 0.00012 -0.00026 0.00009 0.00540 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 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0.09679 0.11794 65 7 H 1S -0.00040 -0.00495 -0.00033 -0.00517 0.20895 66 2S -0.00551 -0.01134 -0.00517 -0.01351 0.09679 67 8 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 68 2S -0.00001 -0.00030 0.00000 -0.00032 0.00000 66 67 68 66 2S 0.11794 67 8 H 1S -0.00001 0.19050 68 2S -0.00032 0.05461 0.06141 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.67894 3 2PX 0.71415 4 2PY 0.71630 5 2PZ 0.72641 6 3S 0.64662 7 3PX 0.31490 8 3PY 0.32607 9 3PZ 0.37293 10 4XX 0.00266 11 4YY -0.00197 12 4ZZ 0.00605 13 4XY 0.00922 14 4XZ 0.00134 15 4YZ 0.00975 16 2 C 1S 1.99202 17 2S 0.73455 18 2PX 0.66461 19 2PY 0.75847 20 2PZ 0.49318 21 3S 0.29004 22 3PX 0.11405 23 3PY 0.04771 24 3PZ 0.27478 25 4XX 0.00439 26 4YY 0.01737 27 4ZZ -0.02956 28 4XY 0.04970 29 4XZ 0.01187 30 4YZ 0.02111 31 3 O 1S 1.99243 32 2S 0.90874 33 2PX 0.84784 34 2PY 1.00111 35 2PZ 1.07868 36 3S 0.95465 37 3PX 0.42655 38 3PY 0.59128 39 3PZ 0.72600 40 4XX 0.01556 41 4YY 0.00571 42 4ZZ -0.01156 43 4XY 0.01404 44 4XZ 0.00220 45 4YZ 0.00301 46 4 O 1S 1.99252 47 2S 0.90605 48 2PX 1.10536 49 2PY 0.92538 50 2PZ 0.84678 51 3S 1.02178 52 3PX 0.66511 53 3PY 0.42803 54 3PZ 0.56376 55 4XX -0.01289 56 4YY 0.00017 57 4ZZ -0.00940 58 4XY 0.00716 59 4XZ 0.00038 60 4YZ 0.01045 61 5 H 1S 0.52238 62 2S 0.29144 63 6 H 1S 0.51900 64 2S 0.29507 65 7 H 1S 0.51900 66 2S 0.29507 67 8 H 1S 0.46452 68 2S 0.12712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260469 0.348123 -0.104604 -0.075611 0.364755 0.355576 2 C 0.348123 4.293657 0.269255 0.602525 -0.026019 -0.019010 3 O -0.104604 0.269255 8.257113 -0.087956 0.003297 0.002580 4 O -0.075611 0.602525 -0.087956 7.994785 0.002805 0.001143 5 H 0.364755 -0.026019 0.003297 0.002805 0.513701 -0.022198 6 H 0.355576 -0.019010 0.002580 0.001143 -0.022198 0.520483 7 H 0.355576 -0.019010 0.002580 0.001143 -0.022198 -0.024174 8 H 0.010939 -0.005235 0.213971 0.011813 -0.000320 -0.000331 7 8 1 C 0.355576 0.010939 2 C -0.019010 -0.005235 3 O 0.002580 0.213971 4 O 0.001143 0.011813 5 H -0.022198 -0.000320 6 H -0.024174 -0.000331 7 H 0.520483 -0.000331 8 H -0.000331 0.361137 Mulliken atomic charges: 1 1 C -0.515223 2 C 0.555712 3 O -0.556236 4 O -0.450648 5 H 0.186177 6 H 0.185930 7 H 0.185930 8 H 0.408356 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042815 2 C 0.555712 3 O -0.147880 4 O -0.450648 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 253.6740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4009 Y= -1.5264 Z= 0.0000 Tot= 1.5782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8143 YY= -26.6498 ZZ= -22.6899 XY= -3.7004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2370 YY= -3.5985 ZZ= 0.3615 XY= -3.7004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2077 YYY= -3.1717 ZZZ= 0.0000 XYY= -1.6405 XXY= 5.2266 XXZ= 0.0000 XZZ= -1.2555 YZZ= 0.3602 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.2335 YYYY= -138.6041 ZZZZ= -25.1711 XXXY= 5.6655 XXXZ= 0.0000 YYYX= 10.2935 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.8882 XXZZ= -28.6922 YYZZ= -24.3647 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.2003 N-N= 1.207352040715D+02 E-N=-7.784253310457D+02 KE= 2.270713730404D+02 Symmetry A' KE= 2.167868324054D+02 Symmetry A" KE= 1.028454063502D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -19.19565 29.02684 2 (A')--O -19.13911 29.02726 3 (A')--O -10.32364 15.88736 4 (A')--O -10.20055 15.88062 5 (A')--O -1.10413 2.49078 6 (A')--O -1.01398 2.83747 7 (A')--O -0.75838 1.48332 8 (A')--O -0.60947 1.86592 9 (A')--O -0.48840 2.02437 10 (A')--O -0.47480 1.99474 11 (A")--O -0.46710 1.29745 12 (A')--O -0.41241 1.20378 13 (A')--O -0.39326 2.25927 14 (A")--O -0.39195 1.48787 15 (A")--O -0.31846 2.35695 16 (A')--O -0.27546 2.41170 17 (A")--V 0.00979 2.08756 18 (A')--V 0.07432 1.29092 19 (A')--V 0.11545 1.02447 20 (A')--V 0.15617 0.99789 21 (A")--V 0.16983 1.07102 22 (A')--V 0.21391 2.19442 23 (A')--V 0.28864 2.18330 24 (A')--V 0.33186 1.88775 25 (A")--V 0.52252 1.86100 26 (A')--V 0.54104 2.24321 27 (A')--V 0.58308 2.12590 28 (A')--V 0.60387 2.00205 29 (A")--V 0.62026 1.89014 30 (A')--V 0.67084 3.19287 31 (A')--V 0.76108 2.83037 32 (A')--V 0.78803 2.70950 33 (A")--V 0.84542 2.63476 34 (A')--V 0.85653 2.46973 35 (A')--V 0.88996 2.64895 36 (A")--V 0.92983 3.42796 37 (A')--V 0.93353 2.70396 38 (A')--V 0.96991 2.84893 39 (A")--V 1.03403 3.37627 40 (A')--V 1.06729 2.94137 41 (A')--V 1.08906 2.75028 42 (A')--V 1.33344 2.69537 43 (A")--V 1.37580 2.54251 44 (A")--V 1.40076 2.60772 45 (A')--V 1.48769 2.84298 46 (A')--V 1.57544 2.91964 47 (A")--V 1.71400 2.82621 48 (A')--V 1.73763 3.18091 49 (A")--V 1.79812 2.84527 50 (A')--V 1.80199 3.14087 51 (A')--V 1.83963 3.02879 52 (A')--V 1.89502 3.48575 53 (A")--V 1.97674 3.24536 54 (A')--V 2.04435 3.46186 55 (A")--V 2.18822 3.53828 56 (A')--V 2.21132 3.65257 57 (A')--V 2.31655 3.77000 58 (A")--V 2.43710 3.72131 59 (A')--V 2.45773 3.96213 60 (A")--V 2.64028 3.89666 61 (A')--V 2.68712 4.87213 62 (A')--V 2.81056 4.63431 63 (A')--V 2.95251 5.10943 64 (A')--V 3.06381 4.74865 65 (A')--V 3.78761 10.45370 66 (A')--V 4.01781 10.44130 67 (A')--V 4.14455 10.57376 68 (A')--V 4.43027 10.33378 Total kinetic energy from orbitals= 2.270713730404D+02 *********************************** NBO 5.G *********************************** 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 ******************************************************************************* (c) Copyright 1996-2004 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All Rights Reserved. Cite this program as: NBO 5.G. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2001); http://www.chem.wisc.edu/~nbo5 /NRT / : Natural Resonance Theory Analysis /AONBO / : Print the AO to NBO transformation Analyzing the SCF density Job title: InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4) Storage needed: 23476 in NPA, 18779 in NBO ( 6291456 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy --------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99933 -10.07352 2 C 1 s Val( 2s) 1.13975 -0.29244 3 C 1 s Ryd( 3s) 0.00030 1.38260 4 C 1 s Ryd( 4s) 0.00002 4.13213 5 C 1 px Val( 2p) 1.18911 -0.10891 6 C 1 px Ryd( 3p) 0.00162 0.60701 7 C 1 py Val( 2p) 1.19061 -0.10874 8 C 1 py Ryd( 3p) 0.00121 0.60081 9 C 1 pz Val( 2p) 1.25716 -0.10966 10 C 1 pz Ryd( 3p) 0.00021 0.61402 11 C 1 dxy Ryd( 3d) 0.00129 2.18488 12 C 1 dxz Ryd( 3d) 0.00024 1.75030 13 C 1 dyz Ryd( 3d) 0.00125 2.14299 14 C 1 dx2y2 Ryd( 3d) 0.00050 1.99543 15 C 1 dz2 Ryd( 3d) 0.00097 2.08285 16 C 2 s Cor( 1s) 1.99951 -10.20997 17 C 2 s Val( 2s) 0.79072 -0.17710 18 C 2 s Ryd( 3s) 0.00401 1.48589 19 C 2 s Ryd( 4s) 0.00033 3.18793 20 C 2 px Val( 2p) 0.78763 -0.04019 21 C 2 px Ryd( 3p) 0.00747 0.69723 22 C 2 py Val( 2p) 0.79445 0.00883 23 C 2 py Ryd( 3p) 0.02095 0.69442 24 C 2 pz Val( 2p) 0.75868 -0.12830 25 C 2 pz Ryd( 3p) 0.00189 0.56579 26 C 2 dxy Ryd( 3d) 0.00411 2.57068 27 C 2 dxz Ryd( 3d) 0.00141 1.93531 28 C 2 dyz Ryd( 3d) 0.00242 2.11993 29 C 2 dx2y2 Ryd( 3d) 0.00266 2.41294 30 C 2 dz2 Ryd( 3d) 0.00043 2.27973 31 O 3 s Cor( 1s) 1.99979 -19.00011 32 O 3 s Val( 2s) 1.69419 -0.92684 33 O 3 s Ryd( 3s) 0.00128 1.67620 34 O 3 s Ryd( 4s) 0.00007 3.67713 35 O 3 px Val( 2p) 1.45726 -0.32656 36 O 3 px Ryd( 3p) 0.00151 1.13729 37 O 3 py Val( 2p) 1.73117 -0.34355 38 O 3 py Ryd( 3p) 0.00083 1.14677 39 O 3 pz Val( 2p) 1.82086 -0.32949 40 O 3 pz Ryd( 3p) 0.00072 0.94742 41 O 3 dxy Ryd( 3d) 0.00300 2.36924 42 O 3 dxz Ryd( 3d) 0.00055 1.86610 43 O 3 dyz Ryd( 3d) 0.00205 1.75611 44 O 3 dx2y2 Ryd( 3d) 0.00227 2.12328 45 O 3 dz2 Ryd( 3d) 0.00189 2.11046 46 O 4 s Cor( 1s) 1.99979 -18.87133 47 O 4 s Val( 2s) 1.70324 -0.89486 48 O 4 s Ryd( 3s) 0.00054 1.87296 49 O 4 s Ryd( 4s) 0.00006 3.53688 50 O 4 px Val( 2p) 1.83571 -0.25817 51 O 4 px Ryd( 3p) 0.00200 1.13375 52 O 4 py Val( 2p) 1.59982 -0.30889 53 O 4 py Ryd( 3p) 0.00030 1.29327 54 O 4 pz Val( 2p) 1.43866 -0.24456 55 O 4 pz Ryd( 3p) 0.00044 1.01761 56 O 4 dxy Ryd( 3d) 0.00413 2.14283 57 O 4 dxz Ryd( 3d) 0.00014 1.82018 58 O 4 dyz Ryd( 3d) 0.00419 1.99426 59 O 4 dx2y2 Ryd( 3d) 0.00459 2.38501 60 O 4 dz2 Ryd( 3d) 0.00138 2.02683 61 H 5 s Val( 1s) 0.74093 0.08674 62 H 5 s Ryd( 2s) 0.00093 0.63746 63 H 6 s Val( 1s) 0.73990 0.07122 64 H 6 s Ryd( 2s) 0.00084 0.63748 65 H 7 s Val( 1s) 0.73990 0.07122 66 H 7 s Ryd( 2s) 0.00084 0.63748 67 H 8 s Val( 1s) 0.50048 0.10640 68 H 8 s Ryd( 2s) 0.00348 0.64546 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.78359 1.99933 4.77663 0.00763 6.78359 C 2 0.82334 1.99951 3.13148 0.04567 5.17666 O 3 -0.71744 1.99979 6.70348 0.01417 8.71744 O 4 -0.59500 1.99979 6.57744 0.01777 8.59500 H 5 0.25813 0.00000 0.74093 0.00093 0.74187 H 6 0.25926 0.00000 0.73990 0.00084 0.74074 H 7 0.25926 0.00000 0.73990 0.00084 0.74074 H 8 0.49604 0.00000 0.50048 0.00348 0.50396 ==================================================================== * Total * 0.00000 7.99842 23.91023 0.09134 32.00000 Natural Population -------------------------------------------------------- Core 7.99842 ( 99.9803% of 8) Valence 23.91023 ( 99.6260% of 24) Natural Minimal Basis 31.90866 ( 99.7145% of 32) Natural Rydberg Basis 0.09134 ( 0.2855% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.64) C 2 [core]2s( 0.79)2p( 2.34)3p( 0.03)3d( 0.01) O 3 [core]2s( 1.69)2p( 5.01)3d( 0.01) O 4 [core]2s( 1.70)2p( 4.87)3d( 0.01) H 5 1s( 0.74) H 6 1s( 0.74) H 7 1s( 0.74) H 8 1s( 0.50) 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 31.24361 0.75639 4 9 0 3 3 2 0.17 2(2) 1.90 30.35025 1.64975 4 10 0 2 2 2 1.03 3(3) 1.90 30.86992 1.13008 4 9 0 3 3 2 0.17 4(4) 1.90 30.35025 1.64975 4 10 0 2 2 2 1.03 5(5) 1.90 30.86992 1.13008 4 9 0 3 3 2 0.17 6(6) 1.90 30.35025 1.64975 4 10 0 2 2 2 1.03 7(7) 1.90 30.86992 1.13008 4 9 0 3 3 2 0.17 8(8) 1.90 30.35025 1.64975 4 10 0 2 2 2 1.03 9(9) 1.90 30.86992 1.13008 4 9 0 3 3 2 0.17 10(1) 1.80 31.51962 0.48038 4 8 0 4 0 2 0.17 11(2) 1.80 31.51962 0.48038 4 8 0 4 0 2 0.17 12(1) 1.70 31.51962 0.48038 4 8 0 4 0 2 0.17 13(2) 1.70 31.51962 0.48038 4 8 0 4 0 2 0.17 14(1) 1.60 31.51962 0.48038 4 8 0 4 0 2 0.17 15(2) 1.60 31.51962 0.48038 4 8 0 4 0 2 0.17 16(1) 1.50 31.02871 0.97129 4 7 0 5 0 3 0.72 17(2) 1.50 31.02871 0.97129 4 7 0 5 0 3 0.72 18(1) 1.70 31.51962 0.48038 4 8 0 4 0 2 0.17 ----------------------------------------------------------------------------- Strongly delocalized structure accepted -------------------------------------------------------- Core 7.99842 ( 99.980% of 8) Valence Lewis 23.52120 ( 98.005% of 24) ================== ============================ Total Lewis 31.51962 ( 98.499% of 32) ----------------------------------------------------- Valence non-Lewis 0.42507 ( 1.328% of 32) Rydberg non-Lewis 0.05531 ( 0.173% of 32) ================== ============================ Total non-Lewis 0.48038 ( 1.501% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids ------------------------------------------------------------------------------- 1. (1.98605) BD ( 1) C 1- C 2 ( 51.47%) 0.7174* C 1 s( 26.05%)p 2.84( 73.87%)d 0.00( 0.07%) 0.0003 0.5104 0.0047 -0.0023 -0.6059 -0.0066 0.6095 0.0059 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0018 -0.0120 ( 48.53%) 0.6966* C 2 s( 39.21%)p 1.55( 60.72%)d 0.00( 0.06%) -0.0002 0.6256 -0.0280 0.0065 0.5744 -0.0029 -0.5264 0.0107 0.0000 0.0000 -0.0234 0.0000 0.0000 -0.0061 -0.0052 2. (1.98677) BD ( 1) C 1- H 5 ( 62.83%) 0.7926* C 1 s( 25.28%)p 2.95( 74.64%)d 0.00( 0.08%) -0.0001 0.5028 -0.0001 0.0005 0.7852 0.0017 0.3602 -0.0103 0.0000 0.0000 0.0201 0.0000 0.0000 0.0120 -0.0150 ( 37.17%) 0.6097* H 5 s(100.00%) 1.0000 0.0001 3. (1.97530) BD ( 1) C 1- H 6 ( 62.72%) 0.7919* C 1 s( 24.33%)p 3.11( 75.59%)d 0.00( 0.08%) -0.0001 0.4932 -0.0006 0.0008 -0.0869 0.0101 -0.4988 -0.0038 0.7067 -0.0036 0.0037 -0.0087 -0.0214 -0.0068 0.0145 ( 37.28%) 0.6106* H 6 s(100.00%) 1.0000 0.0006 4. (1.97530) BD ( 1) C 1- H 7 ( 62.72%) 0.7919* C 1 s( 24.33%)p 3.11( 75.59%)d 0.00( 0.08%) -0.0001 0.4932 -0.0006 0.0008 -0.0869 0.0101 -0.4988 -0.0038 -0.7067 0.0036 0.0037 0.0087 0.0214 -0.0068 0.0145 ( 37.28%) 0.6106* H 7 s(100.00%) 1.0000 0.0006 5. (1.99676) BD ( 1) C 2- O 3 ( 30.97%) 0.5565* C 2 s( 26.98%)p 2.70( 72.78%)d 0.01( 0.24%) -0.0001 0.5193 0.0077 -0.0071 -0.8090 -0.0377 -0.2678 -0.0148 0.0000 0.0000 0.0307 0.0000 0.0000 0.0326 -0.0197 ( 69.03%) 0.8308* O 3 s( 33.82%)p 1.95( 66.03%)d 0.00( 0.16%) 0.0000 0.5815 0.0008 -0.0027 0.7477 0.0052 0.3181 -0.0021 0.0000 0.0000 0.0298 0.0000 0.0000 0.0111 -0.0235 6. (1.99832) BD ( 1) C 2- O 4 ( 33.94%) 0.5825* C 2 s( 33.79%)p 1.95( 66.05%)d 0.00( 0.16%) 0.0000 -0.5804 -0.0321 0.0062 -0.1046 -0.0099 -0.8034 -0.0633 0.0000 0.0000 -0.0075 0.0000 0.0000 0.0363 0.0135 ( 66.06%) 0.8128* O 4 s( 41.95%)p 1.38( 57.69%)d 0.01( 0.36%) 0.0000 -0.6475 -0.0150 0.0007 0.1222 -0.0029 0.7495 -0.0112 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0501 0.0283 7. (1.99198) BD ( 2) C 2- O 4 ( 30.82%) 0.5551* C 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0372 0.0000 0.0078 0.0520 0.0000 0.0000 ( 69.18%) 0.8318* O 4 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0086 0.0000 -0.0096 -0.0541 0.0000 0.0000 8. (1.98716) BD ( 1) O 3- H 8 ( 75.39%) 0.8683* O 3 s( 20.88%)p 3.78( 78.91%)d 0.01( 0.21%) -0.0002 0.4568 0.0124 0.0052 -0.6233 -0.0291 0.6322 -0.0061 0.0000 0.0000 -0.0282 0.0000 0.0000 -0.0265 -0.0248 ( 24.61%) 0.4961* H 8 s(100.00%) 0.9999 -0.0121 9. (1.99933) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99951) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 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 11. (1.99979) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 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 12. (1.99979) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.97836) LP ( 1) O 3 s( 45.26%)p 1.21( 54.65%)d 0.00( 0.08%) -0.0002 0.6728 -0.0040 -0.0014 -0.2227 -0.0001 -0.7049 0.0065 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0220 0.0093 14. (1.82353) LP ( 2) O 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0091 0.0000 0.0166 0.0333 0.0000 0.0000 15. (1.97558) LP ( 1) O 4 s( 58.03%)p 0.72( 41.92%)d 0.00( 0.06%) -0.0005 0.7617 -0.0083 0.0002 0.1097 -0.0009 0.6381 0.0006 0.0000 0.0000 -0.0073 0.0000 0.0000 0.0185 0.0124 16. (1.84609) LP ( 2) O 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0001 0.0043 -0.0023 -0.0004 -0.9852 -0.0098 0.1642 0.0013 0.0000 0.0000 0.0438 0.0000 0.0000 0.0164 -0.0005 17. (0.00194) RY*( 1) C 1 s( 1.97%)p49.04( 96.70%)d 0.67( 1.33%) 0.0000 0.0020 0.1403 -0.0058 -0.0056 -0.7840 -0.0100 -0.5935 0.0000 0.0000 0.0391 0.0000 0.0000 0.1079 -0.0106 18. (0.00078) RY*( 2) C 1 s( 25.70%)p 2.33( 59.78%)d 0.56( 14.52%) 0.0000 0.0061 0.5063 -0.0240 0.0111 -0.4384 -0.0048 0.6368 0.0000 0.0000 0.0809 0.0000 0.0000 -0.3722 -0.0091 19. (0.00033) RY*( 3) C 1 s( 0.00%)p 1.00( 53.89%)d 0.86( 46.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 0.7339 0.0000 -0.3681 0.5706 0.0000 0.0000 20. (0.00014) RY*( 4) C 1 s( 41.89%)p 0.36( 14.88%)d 1.03( 43.23%) 0.0000 -0.0055 0.6353 0.1237 -0.0228 0.3298 0.0047 -0.1986 0.0000 0.0000 0.5983 0.0000 0.0000 0.2593 -0.0837 21. (0.00009) RY*( 5) C 1 s( 3.96%)p 5.26( 20.84%)d18.99( 75.20%) 22. (0.00004) RY*( 6) C 1 s( 0.00%)p 1.00( 22.83%)d 3.38( 77.17%) 23. (0.00003) RY*( 7) C 1 s( 45.72%)p 0.03( 1.28%)d 1.16( 53.00%) 24. (0.00000) RY*( 8) C 1 s( 78.39%)p 0.08( 6.61%)d 0.19( 15.01%) 25. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 23.39%)d 3.28( 76.61%) 26. (0.00000) RY*(10) C 1 s( 2.38%)p 0.05( 0.11%)d40.98( 97.51%) 27. (0.02155) RY*( 1) C 2 s( 5.87%)p15.94( 93.61%)d 0.09( 0.52%) 0.0000 -0.0293 0.2395 0.0231 -0.0309 0.3048 -0.0626 0.9156 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0667 0.0196 28. (0.00994) RY*( 2) C 2 s( 7.45%)p 7.35( 54.78%)d 5.07( 37.77%) 0.0000 -0.0218 0.2718 -0.0132 0.0523 -0.7106 -0.0022 0.2002 0.0000 0.0000 0.5414 0.0000 0.0000 0.2849 -0.0588 29. (0.00325) RY*( 3) C 2 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0456 0.0051 0.0000 0.6136 0.7882 0.0000 0.0000 30. (0.00242) RY*( 4) C 2 s( 24.62%)p 0.67( 16.42%)d 2.39( 58.95%) 0.0000 -0.0014 0.4759 0.1407 -0.0090 -0.4050 -0.0003 -0.0105 0.0000 0.0000 -0.7611 0.0000 0.0000 0.0182 0.0999 31. (0.00152) RY*( 5) C 2 s( 0.00%)p 1.00( 65.64%)d 0.52( 34.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0454 0.8089 0.0000 0.4613 -0.3617 0.0000 0.0000 32. (0.00113) RY*( 6) C 2 s( 0.62%)p 9.39( 5.86%)d99.99( 93.52%) 0.0000 -0.0119 0.0781 0.0024 -0.0177 -0.2390 -0.0326 -0.0107 0.0000 0.0000 0.1562 0.0000 0.0000 -0.9542 0.0172 33. (0.00031) RY*( 7) C 2 s( 69.32%)p 0.32( 22.16%)d 0.12( 8.53%) 0.0000 0.0125 0.6125 0.5638 0.0143 0.3700 -0.0157 -0.2902 0.0000 0.0000 0.2898 0.0000 0.0000 0.0090 -0.0345 34. (0.00016) RY*( 8) C 2 s( 88.87%)p 0.08( 7.12%)d 0.05( 4.01%) 0.0000 0.0003 -0.5020 0.7979 -0.0183 -0.2003 0.0211 0.1741 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0064 0.1970 35. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 34.43%)d 1.90( 65.57%) 36. (0.00001) RY*(10) C 2 s( 3.26%)p 0.15( 0.50%)d29.55( 96.24%) 37. (0.00151) RY*( 1) O 3 s( 62.29%)p 0.56( 34.83%)d 0.05( 2.88%) 0.0000 -0.0015 0.7861 -0.0700 0.0056 0.2786 -0.0086 -0.5202 0.0000 0.0000 -0.1651 0.0000 0.0000 0.0153 -0.0360 38. (0.00062) RY*( 2) O 3 s( 0.00%)p 1.00( 90.68%)d 0.10( 9.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.9523 0.0000 0.2225 0.2090 0.0000 0.0000 39. (0.00057) RY*( 3) O 3 s( 22.54%)p 2.50( 56.34%)d 0.94( 21.12%) 0.0000 0.0052 0.4575 -0.1266 -0.0095 0.2171 -0.0053 0.7184 0.0000 0.0000 0.3042 0.0000 0.0000 -0.3444 -0.0058 40. (0.00007) RY*( 4) O 3 s( 15.86%)p 5.05( 80.03%)d 0.26( 4.11%) 41. (0.00000) RY*( 5) O 3 s( 96.61%)p 0.03( 3.30%)d 0.00( 0.09%) 42. (0.00001) RY*( 6) O 3 s( 0.39%)p43.99( 17.06%)d99.99( 82.55%) 43. (0.00001) RY*( 7) O 3 s( 0.00%)p 1.00( 5.21%)d18.20( 94.79%) 44. (0.00001) RY*( 8) O 3 s( 0.00%)p 1.00( 4.25%)d22.55( 95.75%) 45. (0.00001) RY*( 9) O 3 s( 2.04%)p 4.22( 8.62%)d43.78( 89.34%) 46. (0.00001) RY*(10) O 3 s( 0.31%)p 0.75( 0.23%)d99.99( 99.46%) 47. (0.00192) RY*( 1) O 4 s( 4.55%)p20.85( 94.80%)d 0.14( 0.66%) 0.0000 -0.0030 0.1937 0.0891 -0.0091 0.9721 0.0120 -0.0517 0.0000 0.0000 0.0072 0.0000 0.0000 -0.0729 -0.0347 48. (0.00044) RY*( 2) O 4 s( 0.00%)p 1.00( 95.10%)d 0.05( 4.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.9751 0.0000 0.2159 0.0487 0.0000 0.0000 49. (0.00018) RY*( 3) O 4 s( 2.88%)p24.63( 71.05%)d 9.04( 26.07%) 0.0000 -0.0175 0.1583 0.0591 0.0129 -0.0304 0.0382 0.8414 0.0000 0.0000 0.2535 0.0000 0.0000 -0.3504 -0.2714 50. (0.00009) RY*( 4) O 4 s( 61.27%)p 0.00( 0.15%)d 0.63( 38.58%) 51. (0.00002) RY*( 5) O 4 s( 44.77%)p 0.00( 0.22%)d 1.23( 55.00%) 52. (0.00001) RY*( 6) O 4 s( 83.24%)p 0.08( 7.01%)d 0.12( 9.75%) 53. (0.00001) RY*( 7) O 4 s( 0.00%)p 1.00( 4.68%)d20.36( 95.32%) 54. (0.00001) RY*( 8) O 4 s( 0.61%)p42.16( 25.89%)d99.99( 73.50%) 55. (0.00000) RY*( 9) O 4 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 56. (0.00000) RY*(10) O 4 s( 2.70%)p 0.56( 1.50%)d35.52( 95.80%) 57. (0.00093) RY*( 1) H 5 s(100.00%) -0.0001 1.0000 58. (0.00084) RY*( 1) H 6 s(100.00%) -0.0006 1.0000 59. (0.00084) RY*( 1) H 7 s(100.00%) -0.0006 1.0000 60. (0.00355) RY*( 1) H 8 s(100.00%) 0.0121 0.9999 61. (0.05625) BD*( 1) C 1- C 2 ( 48.53%) 0.6966* C 1 s( 26.05%)p 2.84( 73.87%)d 0.00( 0.07%) -0.0003 -0.5104 -0.0047 0.0023 0.6059 0.0066 -0.6095 -0.0059 0.0000 0.0000 0.0245 0.0000 0.0000 -0.0018 0.0120 ( 51.47%) -0.7174* C 2 s( 39.21%)p 1.55( 60.72%)d 0.00( 0.06%) 0.0002 -0.6256 0.0280 -0.0065 -0.5744 0.0029 0.5264 -0.0107 0.0000 0.0000 0.0234 0.0000 0.0000 0.0061 0.0052 62. (0.00387) BD*( 1) C 1- H 5 ( 37.17%) 0.6097* C 1 s( 25.28%)p 2.95( 74.64%)d 0.00( 0.08%) 0.0001 -0.5028 0.0001 -0.0005 -0.7852 -0.0017 -0.3602 0.0103 0.0000 0.0000 -0.0201 0.0000 0.0000 -0.0120 0.0150 ( 62.83%) -0.7926* H 5 s(100.00%) -1.0000 -0.0001 63. (0.00543) BD*( 1) C 1- H 6 ( 37.28%) 0.6106* C 1 s( 24.33%)p 3.11( 75.59%)d 0.00( 0.08%) 0.0001 -0.4932 0.0006 -0.0008 0.0869 -0.0101 0.4988 0.0038 -0.7067 0.0036 -0.0037 0.0087 0.0214 0.0068 -0.0145 ( 62.72%) -0.7919* H 6 s(100.00%) -1.0000 -0.0006 64. (0.00543) BD*( 1) C 1- H 7 ( 37.28%) 0.6106* C 1 s( 24.33%)p 3.11( 75.59%)d 0.00( 0.08%) 0.0001 -0.4932 0.0006 -0.0008 0.0869 -0.0101 0.4988 0.0038 0.7067 -0.0036 -0.0037 -0.0087 -0.0214 0.0068 -0.0145 ( 62.72%) -0.7919* H 7 s(100.00%) -1.0000 -0.0006 65. (0.10561) BD*( 1) C 2- O 3 ( 69.03%) 0.8308* C 2 s( 26.98%)p 2.70( 72.78%)d 0.01( 0.24%) -0.0001 0.5193 0.0077 -0.0071 -0.8090 -0.0377 -0.2678 -0.0148 0.0000 0.0000 0.0307 0.0000 0.0000 0.0326 -0.0197 ( 30.97%) -0.5565* O 3 s( 33.82%)p 1.95( 66.03%)d 0.00( 0.16%) 0.0000 0.5815 0.0008 -0.0027 0.7477 0.0052 0.3181 -0.0021 0.0000 0.0000 0.0298 0.0000 0.0000 0.0111 -0.0235 66. (0.02275) BD*( 1) C 2- O 4 ( 66.06%) 0.8128* C 2 s( 33.79%)p 1.95( 66.05%)d 0.00( 0.16%) 0.0000 -0.5804 -0.0321 0.0062 -0.1046 -0.0099 -0.8034 -0.0633 0.0000 0.0000 -0.0075 0.0000 0.0000 0.0363 0.0135 ( 33.94%) -0.5825* O 4 s( 41.95%)p 1.38( 57.69%)d 0.01( 0.36%) 0.0000 -0.6475 -0.0150 0.0007 0.1222 -0.0029 0.7495 -0.0112 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0501 0.0283 67. (0.21062) BD*( 2) C 2- O 4 ( 69.18%) 0.8318* C 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0372 0.0000 0.0078 0.0520 0.0000 0.0000 ( 30.82%) -0.5551* O 4 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0086 0.0000 -0.0096 -0.0541 0.0000 0.0000 68. (0.01511) BD*( 1) O 3- H 8 ( 24.61%) 0.4961* O 3 s( 20.88%)p 3.78( 78.91%)d 0.01( 0.21%) 0.0002 -0.4568 -0.0124 -0.0052 0.6233 0.0291 -0.6322 0.0061 0.0000 0.0000 0.0282 0.0000 0.0000 0.0265 0.0248 ( 75.39%) -0.8683* H 8 s(100.00%) -0.9999 0.0121 NHO DIRECTIONALITY AND BOND BENDING (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 1. BD ( 1) C 1- C 2 90.0 134.8 -- -- -- 90.0 317.9 3.1 2. BD ( 1) C 1- H 5 90.0 25.2 90.0 24.0 1.3 -- -- -- 5. BD ( 1) C 2- O 3 90.0 203.4 90.0 198.5 4.9 -- -- -- 6. BD ( 1) C 2- O 4 90.0 81.0 90.0 82.5 1.5 -- -- -- 7. BD ( 2) C 2- O 4 90.0 81.0 5.7 81.5 84.3 5.7 259.9 84.3 8. BD ( 1) O 3- H 8 90.0 129.3 90.0 136.0 6.7 -- -- -- 13. LP ( 1) O 3 -- -- 90.0 72.3 -- -- -- -- 14. LP ( 2) O 3 -- -- 5.7 63.4 -- -- -- -- 15. LP ( 1) O 4 -- -- 90.0 80.3 -- -- -- -- 16. LP ( 2) O 4 -- -- 90.0 170.8 -- -- -- -- 65. BD*( 1) C 2- O 3 90.0 203.4 90.0 198.5 4.9 -- -- -- 67. BD*( 2) C 2- O 4 90.0 81.0 5.7 81.5 84.3 5.7 259.9 84.3 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C OCC. BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- (none detected) NBOs in the AO basis: AO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) -0.0399 -0.0455 -0.0439 -0.0439 0.0062 -0.0060 0.0000 -0.0013 2. C 1 (s) 0.2087 0.2145 0.2095 0.2095 -0.0149 0.0169 0.0000 -0.0023 3. C 1 (px) -0.2571 0.3602 -0.0397 -0.0397 0.0477 -0.0162 0.0000 -0.0210 4. C 1 (py) 0.2496 0.1640 -0.2283 -0.2283 -0.0051 0.0427 0.0000 -0.0182 5. C 1 (pz) 0.0000 0.0000 0.3224 -0.3224 0.0000 0.0000 -0.0457 0.0000 6. C 1 (s) 0.2499 0.1667 0.1569 0.1569 -0.0318 0.0548 0.0000 0.0421 7. C 1 (px) -0.1326 0.1634 -0.0107 -0.0107 0.0017 -0.0597 0.0000 -0.0033 8. C 1 (py) 0.1398 0.0597 -0.1056 -0.1056 -0.0636 0.0149 0.0000 0.0170 9. C 1 (pz) 0.0000 0.0000 0.1544 -0.1544 0.0000 0.0000 -0.0192 0.0000 10. C 1 (d1) 0.0052 0.0156 -0.0091 -0.0091 0.0000 0.0032 0.0000 0.0003 11. C 1 (d4) 0.0026 -0.0029 0.0013 0.0013 -0.0033 0.0011 0.0000 0.0004 12. C 1 (d6) -0.0077 -0.0079 0.0134 0.0134 -0.0032 0.0033 0.0000 -0.0007 13. C 1 (d2) -0.0159 0.0165 0.0048 0.0048 -0.0035 0.0004 0.0000 0.0003 14. C 1 (d3) 0.0000 0.0000 -0.0060 0.0060 0.0000 0.0000 -0.0018 0.0000 15. C 1 (d5) 0.0000 0.0000 -0.0163 0.0163 0.0000 0.0000 0.0005 0.0000 16. C 2 (s) -0.0579 0.0079 0.0072 0.0072 -0.0350 0.0484 0.0000 0.0098 17. C 2 (s) 0.2806 -0.0306 -0.0289 -0.0289 0.1750 -0.2425 0.0000 -0.0005 18. C 2 (px) 0.2822 -0.0741 -0.0098 -0.0098 -0.3150 -0.0528 0.0000 0.0751 19. C 2 (py) -0.2494 -0.0076 0.0552 0.0552 -0.1079 -0.3376 0.0000 -0.0413 20. C 2 (pz) 0.0000 0.0000 -0.0436 0.0436 0.0000 0.0000 0.3524 0.0000 21. C 2 (s) 0.1749 0.0143 0.0035 0.0035 0.0701 -0.0851 0.0000 -0.0259 22. C 2 (px) -0.0095 -0.0110 -0.0340 -0.0340 0.0347 -0.0053 0.0000 0.0323 23. C 2 (py) 0.0395 0.0493 0.0201 0.0201 0.0209 0.0503 0.0000 0.0723 24. C 2 (pz) 0.0000 0.0000 -0.0086 0.0086 0.0000 0.0000 0.1671 0.0000 25. C 2 (d1) -0.0101 0.0037 0.0017 0.0017 0.0229 0.0271 0.0000 0.0016 26. C 2 (d4) -0.0018 0.0036 0.0027 0.0027 -0.0170 -0.0215 0.0000 -0.0064 27. C 2 (d6) -0.0075 -0.0003 -0.0023 -0.0023 -0.0163 0.0208 0.0000 -0.0076 28. C 2 (d2) -0.0219 -0.0037 -0.0036 -0.0036 0.0243 -0.0053 0.0000 0.0031 29. C 2 (d3) 0.0000 0.0000 0.0008 -0.0008 0.0000 0.0000 0.0048 0.0000 30. C 2 (d5) 0.0000 0.0000 -0.0003 0.0003 0.0000 0.0000 0.0299 0.0000 31. O 3 (s) 0.0078 -0.0004 0.0011 0.0011 -0.0601 -0.0049 0.0000 -0.0453 32. O 3 (s) -0.0181 -0.0074 -0.0019 -0.0019 0.2758 0.0161 0.0000 0.2156 33. O 3 (px) -0.0524 0.0002 -0.0018 -0.0018 0.3850 0.0146 0.0000 -0.3330 34. O 3 (py) 0.0179 -0.0151 -0.0004 -0.0004 0.1670 0.0199 0.0000 0.3475 35. O 3 (pz) 0.0000 0.0000 0.0013 -0.0013 0.0000 0.0000 -0.0356 0.0000 36. O 3 (s) -0.0427 0.0184 -0.0166 -0.0166 0.2571 0.0276 0.0000 0.1435 37. O 3 (px) -0.0351 0.0042 -0.0020 -0.0020 0.2180 0.0194 0.0000 -0.1661 38. O 3 (py) -0.0255 -0.0059 -0.0035 -0.0035 0.1096 0.0033 0.0000 0.1915 39. O 3 (pz) 0.0000 0.0000 -0.0050 0.0050 0.0000 0.0000 -0.0252 0.0000 40. O 3 (d1) 0.0134 -0.0034 0.0002 0.0002 0.0068 -0.0022 0.0000 -0.0015 41. O 3 (d4) -0.0022 -0.0023 0.0017 0.0017 0.0072 -0.0035 0.0000 0.0343 42. O 3 (d6) 0.0001 -0.0020 0.0010 0.0010 -0.0095 0.0012 0.0000 -0.0063 43. O 3 (d2) 0.0028 0.0000 0.0004 0.0004 0.0179 -0.0043 0.0000 -0.0253 44. O 3 (d3) 0.0000 0.0000 -0.0003 0.0003 0.0000 0.0000 0.0027 0.0000 45. O 3 (d5) 0.0000 0.0000 -0.0005 0.0005 0.0000 0.0000 0.0005 0.0000 46. O 4 (s) 0.0139 0.0031 0.0000 0.0000 0.0070 0.0554 0.0000 0.0049 47. O 4 (s) -0.0193 0.0001 -0.0170 -0.0170 -0.0147 -0.3025 0.0000 0.0162 48. O 4 (px) -0.0246 0.0054 0.0122 0.0122 0.0236 0.0610 0.0000 -0.0084 49. O 4 (py) 0.0430 -0.0010 0.0035 0.0035 0.0173 0.3692 0.0000 -0.0015 50. O 4 (pz) 0.0000 0.0000 0.0059 -0.0059 0.0000 0.0000 0.5290 0.0000 51. O 4 (s) -0.1259 -0.0514 0.0159 0.0159 -0.0427 -0.2149 0.0000 -0.0968 52. O 4 (px) 0.0211 -0.0035 0.0069 0.0069 -0.0014 0.0297 0.0000 0.0155 53. O 4 (py) 0.0516 0.0108 0.0005 0.0005 0.0245 0.1715 0.0000 0.0173 54. O 4 (pz) 0.0000 0.0000 -0.0037 0.0037 0.0000 0.0000 0.3465 0.0000 55. O 4 (d1) 0.0084 0.0067 -0.0043 -0.0043 0.0037 0.0101 0.0000 0.0136 56. O 4 (d4) 0.0176 0.0045 -0.0056 -0.0056 0.0042 -0.0223 0.0000 0.0129 57. O 4 (d6) 0.0098 0.0054 -0.0039 -0.0039 0.0015 0.0088 0.0000 0.0129 58. O 4 (d2) -0.0077 0.0011 -0.0001 -0.0001 0.0090 -0.0073 0.0000 -0.0031 59. O 4 (d3) 0.0000 0.0000 0.0004 -0.0004 0.0000 0.0000 -0.0063 0.0000 60. O 4 (d5) 0.0000 0.0000 0.0011 -0.0011 0.0000 0.0000 -0.0336 0.0000 61. H 5 (s) -0.0333 0.3265 -0.0337 -0.0337 0.0020 0.0130 0.0000 -0.0042 62. H 5 (s) -0.0447 0.2188 -0.0430 -0.0430 0.0116 0.0127 0.0000 -0.0173 63. H 6 (s) -0.0317 -0.0348 0.3255 -0.0324 -0.0090 0.0001 0.0013 0.0013 64. H 6 (s) -0.0371 -0.0465 0.2201 -0.0419 -0.0140 0.0003 -0.0002 0.0060 65. H 7 (s) -0.0317 -0.0348 -0.0324 0.3255 -0.0090 0.0001 -0.0013 0.0013 66. H 7 (s) -0.0371 -0.0465 -0.0419 0.2201 -0.0140 0.0003 0.0002 0.0060 67. H 8 (s) -0.0118 -0.0063 -0.0025 -0.0025 -0.0294 0.0097 0.0000 0.3061 68. H 8 (s) -0.0237 0.0023 -0.0002 -0.0002 -0.0359 -0.0034 0.0000 0.1135 AO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) 1.0082 0.0038 -0.0002 -0.0002 0.0024 0.0000 0.0001 -0.0029 2. C 1 (s) 0.0010 -0.0019 0.0002 -0.0006 0.0025 0.0000 -0.0054 -0.0191 3. C 1 (px) -0.0013 0.0110 -0.0019 0.0019 0.0073 0.0000 0.0237 0.0035 4. C 1 (py) 0.0013 -0.0117 -0.0017 0.0014 -0.0046 0.0000 0.0067 0.0003 5. C 1 (pz) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 6. C 1 (s) -0.0036 -0.0304 -0.0030 -0.0061 -0.0194 0.0000 -0.0589 0.0419 7. C 1 (px) -0.0060 0.0209 -0.0032 0.0059 0.0049 0.0000 0.0527 0.0002 8. C 1 (py) 0.0059 -0.0228 -0.0046 0.0030 -0.0182 0.0000 0.0094 0.0276 9. C 1 (pz) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0000 0.0000 10. C 1 (d1) -0.0094 -0.0007 0.0002 -0.0003 0.0003 0.0000 -0.0025 -0.0024 11. C 1 (d4) -0.0094 -0.0006 -0.0003 0.0002 -0.0003 0.0000 0.0005 -0.0010 12. C 1 (d6) -0.0097 -0.0003 0.0001 -0.0003 0.0004 0.0000 -0.0011 -0.0029 13. C 1 (d2) -0.0004 0.0004 -0.0001 0.0000 -0.0003 0.0000 0.0000 -0.0009 14. C 1 (d3) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 15. C 1 (d5) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 16. C 2 (s) 0.0017 1.0093 0.0013 0.0020 0.0109 0.0000 0.0161 -0.0001 17. C 2 (s) 0.0055 -0.0061 0.0011 -0.0003 -0.0096 0.0000 0.0031 0.0172 18. C 2 (px) -0.0090 0.0018 0.0071 -0.0013 0.0511 0.0000 -0.0139 0.1176 19. C 2 (py) 0.0098 0.0006 0.0032 -0.0094 0.0767 0.0000 -0.1027 -0.0224 20. C 2 (pz) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0748 0.0000 0.0000 21. C 2 (s) -0.0178 0.0046 -0.0055 -0.0070 -0.0481 0.0000 -0.1128 -0.0334 22. C 2 (px) -0.0262 0.0108 0.0196 -0.0023 0.1154 0.0000 -0.0268 0.0403 23. C 2 (py) 0.0273 -0.0079 0.0083 -0.0252 0.0734 0.0000 -0.2676 -0.0020 24. C 2 (pz) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0608 0.0000 0.0000 25. C 2 (d1) -0.0034 -0.0024 -0.0015 -0.0009 -0.0049 0.0000 -0.0208 -0.0020 26. C 2 (d4) -0.0035 -0.0022 -0.0008 -0.0022 -0.0110 0.0000 -0.0122 -0.0060 27. C 2 (d6) -0.0027 -0.0028 -0.0003 -0.0006 -0.0091 0.0000 -0.0204 -0.0041 28. C 2 (d2) 0.0005 0.0002 -0.0003 -0.0002 -0.0007 0.0000 0.0017 0.0060 29. C 2 (d3) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0000 0.0000 30. C 2 (d5) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 31. O 3 (s) -0.0002 0.0021 1.0100 0.0000 -0.1022 0.0000 0.0012 -0.0008 32. O 3 (s) 0.0000 -0.0039 -0.0240 -0.0011 0.3819 0.0000 -0.0091 0.0310 33. O 3 (px) 0.0025 -0.0145 0.0012 -0.0006 -0.1283 0.0000 -0.0104 0.0104 34. O 3 (py) -0.0037 -0.0059 0.0010 0.0022 -0.4539 0.0000 0.0216 0.0000 35. O 3 (pz) 0.0000 0.0000 0.0000 0.0000 0.0000 0.6779 0.0000 0.0000 36. O 3 (s) -0.0011 -0.0054 -0.0301 -0.0028 0.5252 0.0000 -0.0265 -0.0205 37. O 3 (px) 0.0017 -0.0162 0.0056 -0.0014 -0.0757 0.0000 -0.0193 -0.0027 38. O 3 (py) -0.0048 -0.0054 0.0045 0.0044 -0.3061 0.0000 0.0315 -0.0111 39. O 3 (pz) 0.0000 0.0000 0.0000 0.0000 0.0000 0.4988 0.0000 0.0000 40. O 3 (d1) 0.0003 -0.0008 -0.0086 0.0001 0.0079 0.0000 0.0001 0.0057 41. O 3 (d4) 0.0000 -0.0002 -0.0092 0.0003 -0.0311 0.0000 0.0018 0.0063 42. O 3 (d6) 0.0001 -0.0001 -0.0097 0.0000 -0.0009 0.0000 0.0016 0.0059 43. O 3 (d2) -0.0001 -0.0003 0.0003 0.0003 -0.0163 0.0000 0.0013 -0.0006 44. O 3 (d3) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 0.0000 0.0000 45. O 3 (d5) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0331 0.0000 0.0000 46. O 4 (s) 0.0004 0.0043 0.0001 1.0123 0.0004 0.0000 -0.1059 -0.0007 47. O 4 (s) -0.0025 -0.0102 -0.0012 -0.0337 -0.0253 0.0000 0.4291 -0.0012 48. O 4 (px) 0.0046 0.0032 -0.0025 -0.0003 -0.0223 0.0000 0.0687 -0.6928 49. O 4 (py) -0.0009 0.0242 0.0002 -0.0021 0.0063 0.0000 0.3932 0.1149 50. O 4 (pz) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0000 0.0000 51. O 4 (s) -0.0073 -0.0115 -0.0040 -0.0354 0.0000 0.0000 0.7065 0.0157 52. O 4 (px) 0.0069 0.0020 -0.0048 -0.0016 -0.0270 0.0000 0.0338 -0.4802 53. O 4 (py) -0.0007 0.0234 0.0010 -0.0081 0.0039 0.0000 0.2125 0.0750 54. O 4 (pz) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 55. O 4 (d1) 0.0003 -0.0005 0.0003 -0.0095 -0.0049 0.0000 -0.0148 0.0127 56. O 4 (d4) 0.0007 -0.0002 0.0003 -0.0077 -0.0040 0.0000 -0.0463 -0.0139 57. O 4 (d6) 0.0004 -0.0006 0.0003 -0.0096 -0.0028 0.0000 -0.0122 -0.0015 58. O 4 (d2) -0.0002 0.0002 0.0004 0.0004 -0.0001 0.0000 -0.0068 0.0420 59. O 4 (d3) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 60. O 4 (d5) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 61. H 5 (s) -0.0089 0.0010 0.0007 -0.0005 -0.0038 0.0000 -0.0064 0.0010 62. H 5 (s) -0.0161 0.0004 0.0007 -0.0012 -0.0021 0.0000 -0.0121 -0.0074 63. H 6 (s) -0.0087 0.0005 -0.0001 0.0004 -0.0027 -0.0026 0.0003 -0.0020 64. H 6 (s) -0.0157 -0.0008 -0.0001 0.0006 -0.0024 0.0050 0.0018 0.0000 65. H 7 (s) -0.0087 0.0005 -0.0001 0.0004 -0.0027 0.0026 0.0003 -0.0020 66. H 7 (s) -0.0157 -0.0008 -0.0001 0.0006 -0.0024 -0.0050 0.0018 0.0000 67. H 8 (s) -0.0011 -0.0010 -0.0027 0.0000 -0.0589 0.0000 -0.0055 -0.0042 68. H 8 (s) -0.0022 -0.0015 -0.0018 0.0007 -0.0399 0.0000 -0.0027 -0.0073 AO 17 18 19 20 21 22 23 24 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) 0.0385 0.1340 0.0000 0.2232 0.0926 0.0000 0.3283 0.2950 2. C 1 (s) 0.2722 0.9538 0.0000 0.6318 -0.5717 0.0000 -1.2944 -3.1369 3. C 1 (px) -0.6980 -0.3414 0.0000 0.3620 0.1439 0.0000 0.0225 -0.2020 4. C 1 (py) -0.5422 0.4921 0.0000 -0.2257 -0.3770 0.0000 0.0094 0.1925 5. C 1 (pz) 0.0000 0.0000 0.6347 0.0000 0.0000 -0.4577 0.0000 0.0000 6. C 1 (s) -1.2088 -4.5317 0.0000 -5.1823 -0.4394 0.0000 -2.8841 1.1321 7. C 1 (px) 2.1761 1.4438 0.0000 0.0094 -0.2998 0.0000 -0.6138 0.5679 8. C 1 (py) 1.5492 -1.8381 0.0000 -0.0471 0.9968 0.0000 0.3285 -0.3948 9. C 1 (pz) 0.0000 0.0000 -1.8833 0.0000 0.0000 0.6511 0.0000 0.0000 10. C 1 (d1) 0.1758 -0.1597 0.0000 0.8565 -0.5338 0.0000 1.4760 1.3506 11. C 1 (d4) -0.0227 0.5501 0.0000 0.3163 1.1287 0.0000 1.2033 1.2554 12. C 1 (d6) 0.0299 0.2364 0.0000 0.4669 0.5384 0.0000 0.9530 1.3144 13. C 1 (d2) 0.0638 0.1105 0.0000 0.7139 0.0081 0.0000 -0.8576 0.4235 14. C 1 (d3) 0.0000 0.0000 -0.3605 0.0000 0.0000 0.3399 0.0000 0.0000 15. C 1 (d5) 0.0000 0.0000 0.6608 0.0000 0.0000 0.9467 0.0000 0.0000 16. C 2 (s) 0.0032 0.0206 0.0000 -0.0003 -0.0263 0.0000 -0.0073 -0.0178 17. C 2 (s) -0.0883 -0.5448 0.0000 -0.2601 0.1230 0.0000 0.1064 0.1678 18. C 2 (px) -0.0093 0.0614 0.0000 0.1654 -0.0339 0.0000 -0.1708 -0.0025 19. C 2 (py) -0.0713 -0.0422 0.0000 -0.1097 -0.0574 0.0000 0.1592 -0.0016 20. C 2 (pz) 0.0000 0.0000 0.0078 0.0000 0.0000 -0.0457 0.0000 0.0000 21. C 2 (s) 0.3221 2.1047 0.0000 1.3667 -0.5248 0.0000 -0.2762 0.1485 22. C 2 (px) -0.3679 1.3209 0.0000 0.9870 -0.9240 0.0000 0.3838 -0.0446 23. C 2 (py) -1.0279 -1.6294 0.0000 -0.6096 -0.6437 0.0000 0.1284 0.0475 24. C 2 (pz) 0.0000 0.0000 0.3927 0.0000 0.0000 -0.2195 0.0000 0.0000 25. C 2 (d1) 0.0521 0.2633 0.0000 0.1914 -0.1853 0.0000 -0.2296 -0.1386 26. C 2 (d4) 0.0340 0.3258 0.0000 0.1565 -0.0497 0.0000 -0.2862 -0.1581 27. C 2 (d6) 0.0407 0.2763 0.0000 0.1185 -0.1158 0.0000 -0.0164 -0.0762 28. C 2 (d2) -0.0049 0.0001 0.0000 -0.0576 0.0151 0.0000 0.2230 0.0540 29. C 2 (d3) 0.0000 0.0000 -0.0407 0.0000 0.0000 -0.0289 0.0000 0.0000 30. C 2 (d5) 0.0000 0.0000 0.0390 0.0000 0.0000 0.0056 0.0000 0.0000 31. O 3 (s) 0.0051 -0.0021 0.0000 -0.0069 0.0317 0.0000 -0.0254 -0.0052 32. O 3 (s) -0.1126 0.0063 0.0000 -0.0355 0.0380 0.0000 -0.0918 -0.0412 33. O 3 (px) -0.0158 -0.0041 0.0000 -0.0242 -0.0132 0.0000 -0.0131 -0.0082 34. O 3 (py) -0.0408 -0.0147 0.0000 0.0114 0.0063 0.0000 -0.0056 0.0013 35. O 3 (pz) 0.0000 0.0000 -0.0235 0.0000 0.0000 0.0077 0.0000 0.0000 36. O 3 (s) -0.1855 -0.0636 0.0000 0.1709 -0.7146 0.0000 0.5548 0.1050 37. O 3 (px) 0.0661 0.0239 0.0000 0.0666 -0.2341 0.0000 0.2101 0.0500 38. O 3 (py) -0.1267 0.0981 0.0000 0.0543 0.0031 0.0000 0.0821 -0.0169 39. O 3 (pz) 0.0000 0.0000 -0.0460 0.0000 0.0000 0.0513 0.0000 0.0000 40. O 3 (d1) 0.0057 -0.0185 0.0000 -0.0230 0.0508 0.0000 -0.0253 0.0052 41. O 3 (d4) 0.0022 0.0332 0.0000 -0.0070 0.0859 0.0000 -0.0599 -0.0086 42. O 3 (d6) -0.0098 -0.0061 0.0000 -0.0316 0.0609 0.0000 -0.0875 -0.0359 43. O 3 (d2) -0.0019 0.0182 0.0000 -0.0066 0.0210 0.0000 0.0065 -0.0024 44. O 3 (d3) 0.0000 0.0000 0.0037 0.0000 0.0000 0.0004 0.0000 0.0000 45. O 3 (d5) 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0053 0.0000 0.0000 46. O 4 (s) -0.0321 -0.0468 0.0000 0.0095 -0.0506 0.0000 -0.0054 0.0015 47. O 4 (s) 0.0833 -0.1369 0.0000 0.0060 -0.1187 0.0000 -0.0346 -0.0110 48. O 4 (px) -0.0007 -0.0099 0.0000 -0.0066 -0.0037 0.0000 -0.0166 0.0098 49. O 4 (py) -0.0265 0.0527 0.0000 0.0153 0.0046 0.0000 -0.0020 -0.0171 50. O 4 (pz) 0.0000 0.0000 -0.0383 0.0000 0.0000 0.0226 0.0000 0.0000 51. O 4 (s) 0.6024 0.8991 0.0000 -0.1471 1.0975 0.0000 0.0910 -0.0037 52. O 4 (px) -0.0290 -0.2100 0.0000 -0.2141 0.1206 0.0000 -0.1075 0.0083 53. O 4 (py) -0.0864 -0.1206 0.0000 0.1314 -0.2954 0.0000 -0.1108 -0.0296 54. O 4 (pz) 0.0000 0.0000 -0.0396 0.0000 0.0000 0.0378 0.0000 0.0000 55. O 4 (d1) -0.0540 -0.1057 0.0000 0.0389 -0.1482 0.0000 -0.0085 0.0116 56. O 4 (d4) -0.0593 -0.1248 0.0000 -0.0031 -0.1142 0.0000 0.0380 0.0259 57. O 4 (d6) -0.0512 -0.1342 0.0000 0.0195 -0.1482 0.0000 -0.0439 -0.0129 58. O 4 (d2) 0.0061 0.0107 0.0000 0.0280 -0.0381 0.0000 0.0561 0.0195 59. O 4 (d3) 0.0000 0.0000 0.0123 0.0000 0.0000 0.0044 0.0000 0.0000 60. O 4 (d5) 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0052 0.0000 0.0000 61. H 5 (s) -0.3367 0.2548 0.0000 -0.0587 0.2081 0.0000 0.2123 -0.4286 62. H 5 (s) -1.0709 0.4657 0.0000 0.9277 0.0802 0.0000 0.7540 -0.3598 63. H 6 (s) 0.2417 0.0754 0.4059 0.2693 -0.1082 0.2838 0.1252 -0.2849 64. H 6 (s) 0.7257 0.2419 0.7365 0.8760 0.3571 -0.2969 0.6600 -0.2763 65. H 7 (s) 0.2417 0.0754 -0.4059 0.2693 -0.1082 -0.2838 0.1252 -0.2849 66. H 7 (s) 0.7257 0.2419 -0.7365 0.8760 0.3571 0.2969 0.6600 -0.2763 67. H 8 (s) 0.0499 0.0783 0.0000 0.0228 -0.0197 0.0000 -0.0093 -0.0188 68. H 8 (s) 0.0518 0.1916 0.0000 0.1180 -0.0763 0.0000 0.0261 -0.0116 AO 25 26 27 28 29 30 31 32 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) 0.0000 0.0880 -0.0037 -0.0151 0.0000 0.0120 0.0000 -0.0017 2. C 1 (s) 0.0000 0.0313 -0.0399 0.0113 0.0000 -0.0538 0.0000 0.0297 3. C 1 (px) 0.0000 0.0430 0.1333 -0.0752 0.0000 0.0726 0.0000 0.0022 4. C 1 (py) 0.0000 -0.0106 0.0500 -0.0105 0.0000 -0.1468 0.0000 0.0426 5. C 1 (pz) 0.4683 0.0000 0.0000 0.0000 0.0238 0.0000 0.0530 0.0000 6. C 1 (s) 0.0000 -1.6541 -0.6563 -0.8022 0.0000 -0.4560 0.0000 -0.2003 7. C 1 (px) 0.0000 -0.1664 0.7074 -0.0215 0.0000 -0.0271 0.0000 -0.0338 8. C 1 (py) 0.0000 -0.9381 0.3338 -0.4585 0.0000 -0.2778 0.0000 -0.1334 9. C 1 (pz) -1.4672 0.0000 0.0000 0.0000 -0.0393 0.0000 0.2363 0.0000 10. C 1 (d1) 0.0000 -0.2166 -0.0248 0.0515 0.0000 -0.0271 0.0000 -0.0808 11. C 1 (d4) 0.0000 -0.4424 0.0188 -0.0103 0.0000 -0.0533 0.0000 0.0973 12. C 1 (d6) 0.0000 1.3216 -0.0211 -0.0514 0.0000 0.0510 0.0000 -0.0091 13. C 1 (d2) 0.0000 -0.0584 0.0021 -0.1070 0.0000 0.1175 0.0000 -0.0206 14. C 1 (d3) 0.9085 0.0000 0.0000 0.0000 -0.0264 0.0000 0.0486 0.0000 15. C 1 (d5) -0.0452 0.0000 0.0000 0.0000 -0.0078 0.0000 -0.0412 0.0000 16. C 2 (s) 0.0000 0.0009 -0.0517 -0.0260 0.0000 -0.1448 0.0000 0.0067 17. C 2 (s) 0.0000 -0.1380 0.6163 0.5959 0.0000 1.4997 0.0000 0.3792 18. C 2 (px) 0.0000 0.1070 0.2711 -0.6793 0.0000 -0.2303 0.0000 -0.0390 19. C 2 (py) 0.0000 -0.0966 0.7786 0.1099 0.0000 -0.0959 0.0000 0.4085 20. C 2 (pz) 0.0367 0.0000 0.0000 0.0000 0.0239 0.0000 0.7512 0.0000 21. C 2 (s) 0.0000 0.8070 -0.3707 -0.2445 0.0000 -0.9805 0.0000 0.0090 22. C 2 (px) 0.0000 1.0005 -0.6443 1.8147 0.0000 1.4433 0.0000 1.1108 23. C 2 (py) 0.0000 0.1555 -2.7618 -0.8659 0.0000 0.0014 0.0000 0.6072 24. C 2 (pz) 0.6200 0.0000 0.0000 0.0000 0.0676 0.0000 -1.3587 0.0000 25. C 2 (d1) 0.0000 0.1391 -0.2618 0.3160 0.0000 -0.7069 0.0000 -1.1061 26. C 2 (d4) 0.0000 0.1158 -0.1074 -0.3728 0.0000 -0.7428 0.0000 1.1421 27. C 2 (d6) 0.0000 0.0489 -0.1537 -0.1570 0.0000 -0.4546 0.0000 -0.0361 28. C 2 (d2) 0.0000 -0.0520 -0.0327 0.7778 0.0000 -1.1017 0.0000 0.1959 29. C 2 (d3) 0.0472 0.0000 0.0000 0.0000 0.6999 0.0000 0.4961 0.0000 30. C 2 (d5) -0.0599 0.0000 0.0000 0.0000 0.9581 0.0000 -0.4162 0.0000 31. O 3 (s) 0.0000 -0.0225 0.0258 -0.0081 0.0000 -0.0484 0.0000 -0.0548 32. O 3 (s) 0.0000 -0.0587 -0.1677 0.1675 0.0000 0.2207 0.0000 0.0289 33. O 3 (px) 0.0000 -0.0172 -0.0395 -0.0549 0.0000 0.2118 0.0000 0.1285 34. O 3 (py) 0.0000 -0.0041 0.1159 -0.0143 0.0000 0.0782 0.0000 0.0630 35. O 3 (pz) -0.0041 0.0000 0.0000 0.0000 0.0113 0.0000 0.0882 0.0000 36. O 3 (s) 0.0000 0.5577 -0.4933 0.1679 0.0000 0.7402 0.0000 1.0379 37. O 3 (px) 0.0000 0.1727 -0.1649 -0.2311 0.0000 0.6648 0.0000 0.2890 38. O 3 (py) 0.0000 0.0775 0.3198 0.1586 0.0000 0.0047 0.0000 0.3197 39. O 3 (pz) -0.1406 0.0000 0.0000 0.0000 0.1965 0.0000 0.3005 0.0000 40. O 3 (d1) 0.0000 -0.0572 0.0484 -0.2315 0.0000 0.2803 0.0000 -0.0571 41. O 3 (d4) 0.0000 -0.0592 0.0427 0.0791 0.0000 -0.1329 0.0000 0.0188 42. O 3 (d6) 0.0000 -0.0581 0.0027 0.0574 0.0000 -0.0777 0.0000 -0.1341 43. O 3 (d2) 0.0000 0.0032 0.0411 -0.1099 0.0000 0.0840 0.0000 0.2110 44. O 3 (d3) -0.0174 0.0000 0.0000 0.0000 0.1863 0.0000 0.0525 0.0000 45. O 3 (d5) -0.0085 0.0000 0.0000 0.0000 0.0544 0.0000 0.0485 0.0000 46. O 4 (s) 0.0000 0.0249 -0.0952 -0.0287 0.0000 -0.0132 0.0000 0.0507 47. O 4 (s) 0.0000 0.0269 0.2506 0.0590 0.0000 0.1906 0.0000 -0.2206 48. O 4 (px) 0.0000 -0.0034 0.0377 -0.2064 0.0000 -0.0323 0.0000 0.0315 49. O 4 (py) 0.0000 0.0176 0.0504 0.0026 0.0000 -0.2106 0.0000 0.3830 50. O 4 (pz) -0.0031 0.0000 0.0000 0.0000 -0.0539 0.0000 0.1184 0.0000 51. O 4 (s) 0.0000 -0.5564 1.6321 0.5070 0.0000 0.1688 0.0000 -1.0288 52. O 4 (px) 0.0000 -0.1419 0.0186 -0.5367 0.0000 -0.0677 0.0000 -0.0781 53. O 4 (py) 0.0000 0.1517 -0.1357 0.0065 0.0000 -0.1625 0.0000 0.4969 54. O 4 (pz) -0.1683 0.0000 0.0000 0.0000 -0.3096 0.0000 0.3400 0.0000 55. O 4 (d1) 0.0000 0.0761 -0.1157 0.0189 0.0000 -0.1011 0.0000 0.2204 56. O 4 (d4) 0.0000 0.0518 -0.2099 -0.1179 0.0000 0.2356 0.0000 -0.2786 57. O 4 (d6) 0.0000 0.0578 -0.1158 -0.0379 0.0000 -0.0250 0.0000 0.1685 58. O 4 (d2) 0.0000 0.0246 -0.0302 0.2497 0.0000 -0.2294 0.0000 -0.1328 59. O 4 (d3) 0.0032 0.0000 0.0000 0.0000 0.0088 0.0000 -0.0640 0.0000 60. O 4 (d5) 0.0152 0.0000 0.0000 0.0000 0.3459 0.0000 -0.1027 0.0000 61. H 5 (s) 0.0000 0.3785 -0.0973 0.0405 0.0000 0.0335 0.0000 0.0099 62. H 5 (s) 0.0000 0.4610 -0.1517 0.0985 0.0000 0.0051 0.0000 -0.0678 63. H 6 (s) 0.1992 -0.2045 0.0503 -0.0295 -0.0088 -0.0004 -0.0234 -0.0055 64. H 6 (s) 0.5705 0.0221 0.0586 -0.0757 0.0266 -0.0017 0.0268 0.0407 65. H 7 (s) -0.1992 -0.2045 0.0503 -0.0295 0.0088 -0.0004 0.0234 -0.0055 66. H 7 (s) -0.5705 0.0221 0.0586 -0.0757 -0.0266 -0.0017 -0.0268 0.0407 67. H 8 (s) 0.0000 0.0030 -0.0576 0.1392 0.0000 0.1964 0.0000 -0.0144 68. H 8 (s) 0.0000 0.0910 0.0202 0.1748 0.0000 0.3860 0.0000 0.0447 AO 33 34 35 36 37 38 39 40 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) -0.0278 0.0757 0.0000 0.0563 -0.0183 0.0000 -0.0038 0.0084 2. C 1 (s) 0.2699 0.4370 0.0000 0.0548 -0.1966 0.0000 -0.0583 0.0753 3. C 1 (px) -0.2223 0.0853 0.0000 0.2232 0.1281 0.0000 0.0130 -0.0772 4. C 1 (py) 0.2609 -0.0492 0.0000 -0.1990 -0.0234 0.0000 0.0065 0.0222 5. C 1 (pz) 0.0000 0.0000 0.0769 0.0000 0.0000 -0.0057 0.0000 0.0000 6. C 1 (s) 0.4776 -4.0476 0.0000 -1.6950 0.3393 0.0000 0.6052 0.3607 7. C 1 (px) -0.2961 1.2894 0.0000 0.5548 0.1920 0.0000 0.2529 0.1728 8. C 1 (py) 0.1730 -1.6784 0.0000 -0.6220 0.4612 0.0000 0.5105 0.3293 9. C 1 (pz) 0.0000 0.0000 0.5627 0.0000 0.0000 -0.2643 0.0000 0.0000 10. C 1 (d1) 0.0736 0.0555 0.0000 -0.0655 -0.0765 0.0000 -0.0470 0.0081 11. C 1 (d4) 0.0483 0.0211 0.0000 -0.0433 0.0591 0.0000 0.0582 0.0225 12. C 1 (d6) -0.0104 0.0070 0.0000 0.0946 -0.0489 0.0000 -0.0215 0.0040 13. C 1 (d2) -0.0812 -0.0228 0.0000 0.1522 0.0314 0.0000 0.0262 0.0072 14. C 1 (d3) 0.0000 0.0000 -0.0771 0.0000 0.0000 0.0053 0.0000 0.0000 15. C 1 (d5) 0.0000 0.0000 0.0548 0.0000 0.0000 -0.0036 0.0000 0.0000 16. C 2 (s) -0.3322 -0.2984 0.0000 -0.0315 0.0240 0.0000 0.0392 -0.0087 17. C 2 (s) 2.9578 -0.1888 0.0000 -0.4776 -0.3658 0.0000 -0.1464 0.0099 18. C 2 (px) 0.2474 -0.1800 0.0000 -0.1228 -0.3178 0.0000 -0.2868 0.0372 19. C 2 (py) -0.1827 0.1430 0.0000 0.2480 -0.0839 0.0000 -0.1180 0.0900 20. C 2 (pz) 0.0000 0.0000 0.5808 0.0000 0.0000 -0.0454 0.0000 0.0000 21. C 2 (s) 0.7176 6.1095 0.0000 3.4292 1.7026 0.0000 1.4000 -0.0929 22. C 2 (px) -1.1601 2.0922 0.0000 0.3143 -2.5564 0.0000 -2.1162 -0.5703 23. C 2 (py) 1.1541 -1.7633 0.0000 -0.5522 -1.7696 0.0000 -0.2890 0.6429 24. C 2 (pz) 0.0000 0.0000 -0.8900 0.0000 0.0000 0.5614 0.0000 0.0000 25. C 2 (d1) -1.3484 -0.9839 0.0000 0.6744 0.4301 0.0000 0.3087 0.0361 26. C 2 (d4) -1.4450 -1.0926 0.0000 0.8311 0.2274 0.0000 0.2476 -0.0476 27. C 2 (d6) -1.5099 -0.7596 0.0000 -1.0960 0.1061 0.0000 0.1059 -0.0348 28. C 2 (d2) 0.3717 -0.1154 0.0000 -0.1304 0.0940 0.0000 0.1027 -0.0233 29. C 2 (d3) 0.0000 0.0000 -0.6892 0.0000 0.0000 0.0205 0.0000 0.0000 30. C 2 (d5) 0.0000 0.0000 0.5694 0.0000 0.0000 0.0092 0.0000 0.0000 31. O 3 (s) 0.0317 0.0404 0.0000 0.0667 0.0580 0.0000 0.0826 0.0619 32. O 3 (s) 0.1329 0.0356 0.0000 0.1215 1.6374 0.0000 1.0459 0.7340 33. O 3 (px) 0.0907 0.0275 0.0000 -0.0804 0.2472 0.0000 0.2077 -0.7359 34. O 3 (py) -0.0376 0.0722 0.0000 -0.0246 -0.4668 0.0000 0.6383 0.1346 35. O 3 (pz) 0.0000 0.0000 0.0734 0.0000 0.0000 0.8855 0.0000 0.0000 36. O 3 (s) -0.8328 -0.8254 0.0000 -1.3459 -4.7581 0.0000 -3.7101 -2.1333 37. O 3 (px) -0.2245 -0.2229 0.0000 -0.6047 -1.9919 0.0000 -1.0972 1.4355 38. O 3 (py) -0.2053 0.1489 0.0000 -0.2201 0.0987 0.0000 -1.7705 -0.8901 39. O 3 (pz) 0.0000 0.0000 0.0267 0.0000 0.0000 -1.1736 0.0000 0.0000 40. O 3 (d1) 0.1184 0.2570 0.0000 -0.0227 0.0747 0.0000 -0.3232 0.3622 41. O 3 (d4) 0.1757 0.1515 0.0000 0.1348 0.3097 0.0000 0.4330 0.2332 42. O 3 (d6) 0.0947 0.0284 0.0000 0.2211 0.3169 0.0000 0.2712 0.2762 43. O 3 (d2) 0.0310 0.1072 0.0000 -0.0880 -0.3014 0.0000 0.2853 -0.1883 44. O 3 (d3) 0.0000 0.0000 -0.0681 0.0000 0.0000 0.2172 0.0000 0.0000 45. O 3 (d5) 0.0000 0.0000 -0.0635 0.0000 0.0000 0.2065 0.0000 0.0000 46. O 4 (s) 0.0690 0.0601 0.0000 0.0672 -0.0603 0.0000 -0.0048 0.0306 47. O 4 (s) 0.2396 0.2768 0.0000 -0.0157 -0.0859 0.0000 -0.1178 0.0181 48. O 4 (px) 0.0698 -0.0658 0.0000 0.0332 -0.0313 0.0000 -0.0103 -0.0182 49. O 4 (py) -0.1719 -0.1790 0.0000 0.2192 0.0393 0.0000 0.0647 0.0171 50. O 4 (pz) 0.0000 0.0000 0.0563 0.0000 0.0000 -0.0214 0.0000 0.0000 51. O 4 (s) -1.4700 -1.2601 0.0000 -1.3622 1.2908 0.0000 0.1562 -0.5734 52. O 4 (px) 0.1694 -0.3869 0.0000 0.0725 0.5795 0.0000 0.4515 0.2424 53. O 4 (py) 0.3002 0.3932 0.0000 0.6277 -0.2488 0.0000 -0.0595 0.0650 54. O 4 (pz) 0.0000 0.0000 0.0046 0.0000 0.0000 -0.1518 0.0000 0.0000 55. O 4 (d1) 0.2736 0.2151 0.0000 0.1658 -0.1640 0.0000 -0.0251 0.0563 56. O 4 (d4) 0.1959 0.3444 0.0000 -0.0886 -0.1652 0.0000 -0.0462 0.0778 57. O 4 (d6) 0.2060 0.1138 0.0000 0.2869 -0.1599 0.0000 -0.0472 0.0668 58. O 4 (d2) 0.1112 0.0698 0.0000 -0.0949 -0.1021 0.0000 -0.0568 -0.0377 59. O 4 (d3) 0.0000 0.0000 0.0874 0.0000 0.0000 -0.0031 0.0000 0.0000 60. O 4 (d5) 0.0000 0.0000 0.1447 0.0000 0.0000 0.0160 0.0000 0.0000 61. H 5 (s) 0.0274 0.1503 0.0000 0.0679 -0.0766 0.0000 -0.0945 -0.0609 62. H 5 (s) 0.1445 0.1594 0.0000 0.0745 0.0646 0.0000 -0.1189 -0.1806 63. H 6 (s) 0.0449 0.1460 -0.0700 0.0565 -0.0065 0.0229 0.0307 0.0322 64. H 6 (s) 0.0149 -0.1340 -0.1749 -0.0033 -0.0224 0.1152 0.0000 0.0830 65. H 7 (s) 0.0449 0.1460 0.0700 0.0565 -0.0065 -0.0229 0.0307 0.0322 66. H 7 (s) 0.0149 -0.1340 0.1749 -0.0033 -0.0224 -0.1152 0.0000 0.0830 67. H 8 (s) -0.0540 0.0295 0.0000 0.0683 -0.0971 0.0000 0.6256 0.4796 68. H 8 (s) -0.1670 0.1030 0.0000 -0.0644 -0.1716 0.0000 0.2404 0.8749 AO 41 42 43 44 45 46 47 48 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) -0.0240 0.0078 0.0000 0.0000 -0.0155 -0.0063 -0.0276 0.0000 2. C 1 (s) -0.1867 0.0182 0.0000 0.0000 -0.0509 -0.0690 -0.0982 0.0000 3. C 1 (px) 0.0800 0.0541 0.0000 0.0000 -0.0869 0.0240 -0.0824 0.0000 4. C 1 (py) -0.0016 -0.0218 0.0000 0.0000 0.0331 0.0094 0.1100 0.0000 5. C 1 (pz) 0.0000 0.0000 -0.0007 -0.0173 0.0000 0.0000 0.0000 0.0091 6. C 1 (s) 0.6848 -0.7241 0.0000 0.0000 1.1587 0.3585 2.0425 0.0000 7. C 1 (px) -0.1648 0.1623 0.0000 0.0000 -0.1808 -0.1483 -0.5761 0.0000 8. C 1 (py) 0.3340 -0.2474 0.0000 0.0000 0.4813 0.0123 0.5273 0.0000 9. C 1 (pz) 0.0000 0.0000 0.2239 0.1825 0.0000 0.0000 0.0000 0.2945 10. C 1 (d1) -0.0306 -0.0202 0.0000 0.0000 0.0089 -0.0119 0.0060 0.0000 11. C 1 (d4) 0.0150 0.0098 0.0000 0.0000 0.0030 -0.0035 -0.0009 0.0000 12. C 1 (d6) -0.0403 0.0032 0.0000 0.0000 -0.0084 -0.0033 -0.0020 0.0000 13. C 1 (d2) 0.0056 -0.0071 0.0000 0.0000 -0.0072 0.0049 -0.0084 0.0000 14. C 1 (d3) 0.0000 0.0000 -0.0147 -0.0067 0.0000 0.0000 0.0000 -0.0149 15. C 1 (d5) 0.0000 0.0000 0.0034 -0.0049 0.0000 0.0000 0.0000 0.0033 16. C 2 (s) 0.0445 -0.0394 0.0000 0.0000 0.0059 0.0106 0.0393 0.0000 17. C 2 (s) -0.1351 -0.2908 0.0000 0.0000 -0.0752 0.2158 0.1981 0.0000 18. C 2 (px) -0.0012 0.4356 0.0000 0.0000 0.2749 -0.3453 0.0153 0.0000 19. C 2 (py) -0.0041 0.1195 0.0000 0.0000 0.1513 -0.1306 0.0076 0.0000 20. C 2 (pz) 0.0000 0.0000 -0.0950 -0.0304 0.0000 0.0000 0.0000 0.0307 21. C 2 (s) 0.7382 -0.6885 0.0000 0.0000 -0.2746 0.2913 0.1936 0.0000 22. C 2 (px) -1.6245 0.9667 0.0000 0.0000 -1.1032 -0.3585 -2.0579 0.0000 23. C 2 (py) -0.5754 -0.8784 0.0000 0.0000 1.0232 0.2320 1.9462 0.0000 24. C 2 (pz) 0.0000 0.0000 -0.4431 -0.2770 0.0000 0.0000 0.0000 -0.7824 25. C 2 (d1) -0.0352 -0.3122 0.0000 0.0000 -0.0816 0.1854 0.0499 0.0000 26. C 2 (d4) 0.1107 -0.0603 0.0000 0.0000 -0.0896 0.0648 0.0609 0.0000 27. C 2 (d6) 0.1565 -0.0566 0.0000 0.0000 0.0025 -0.0306 0.0291 0.0000 28. C 2 (d2) -0.1283 -0.0496 0.0000 0.0000 -0.1677 0.0649 -0.0148 0.0000 29. C 2 (d3) 0.0000 0.0000 0.1217 0.0606 0.0000 0.0000 0.0000 -0.0075 30. C 2 (d5) 0.0000 0.0000 0.0616 -0.0061 0.0000 0.0000 0.0000 -0.0146 31. O 3 (s) 0.5360 -0.0390 0.0000 0.0000 0.0016 0.0646 0.0427 0.0000 32. O 3 (s) 0.4058 -0.0204 0.0000 0.0000 0.2035 0.3299 -0.0262 0.0000 33. O 3 (px) 0.2373 -0.2119 0.0000 0.0000 0.0925 -0.0136 -0.0294 0.0000 34. O 3 (py) 0.1305 -0.3256 0.0000 0.0000 0.2969 0.0235 -0.0230 0.0000 35. O 3 (pz) 0.0000 0.0000 -0.2490 -0.2233 0.0000 0.0000 0.0000 0.0088 36. O 3 (s) -6.0621 0.6444 0.0000 0.0000 -0.6103 -1.3449 -0.8503 0.0000 37. O 3 (px) -0.9258 1.0973 0.0000 0.0000 0.2748 -0.2395 -0.1410 0.0000 38. O 3 (py) -0.6170 0.6323 0.0000 0.0000 -0.8073 -0.5073 -0.4190 0.0000 39. O 3 (pz) 0.0000 0.0000 0.4515 0.3159 0.0000 0.0000 0.0000 0.1958 40. O 3 (d1) 1.7683 0.0762 0.0000 0.0000 0.9691 -0.4950 0.0933 0.0000 41. O 3 (d4) 1.8081 -0.0880 0.0000 0.0000 -0.9453 -0.3824 0.0405 0.0000 42. O 3 (d6) 1.8062 -0.0603 0.0000 0.0000 -0.0088 1.2796 0.0750 0.0000 43. O 3 (d2) 0.0227 1.1948 0.0000 0.0000 0.2321 -0.0387 -0.0425 0.0000 44. O 3 (d3) 0.0000 0.0000 1.0377 -0.0207 0.0000 0.0000 0.0000 0.0162 45. O 3 (d5) 0.0000 0.0000 0.0277 0.9922 0.0000 0.0000 0.0000 0.0047 46. O 4 (s) -0.0341 -0.0569 0.0000 0.0000 0.0302 0.0103 0.1055 0.0000 47. O 4 (s) -0.1354 -0.0740 0.0000 0.0000 0.0120 -0.0162 0.4924 0.0000 48. O 4 (px) 0.0052 -0.0121 0.0000 0.0000 0.0090 0.0111 -0.9019 0.0000 49. O 4 (py) 0.0467 -0.0151 0.0000 0.0000 0.0126 0.0264 0.0717 0.0000 50. O 4 (pz) 0.0000 0.0000 -0.0093 0.0067 0.0000 0.0000 0.0000 -0.8911 51. O 4 (s) 0.7022 1.1193 0.0000 0.0000 -0.6581 -0.2256 -2.5858 0.0000 52. O 4 (px) 0.3143 -0.2620 0.0000 0.0000 0.2867 0.0554 1.8146 0.0000 53. O 4 (py) -0.2615 -0.2651 0.0000 0.0000 0.0143 0.0337 0.4534 0.0000 54. O 4 (pz) 0.0000 0.0000 0.1569 0.0788 0.0000 0.0000 0.0000 1.3411 55. O 4 (d1) -0.0999 -0.1374 0.0000 0.0000 0.0432 0.0271 0.2768 0.0000 56. O 4 (d4) -0.0418 -0.1158 0.0000 0.0000 0.1295 0.0084 0.3887 0.0000 57. O 4 (d6) -0.1425 -0.1428 0.0000 0.0000 0.0528 0.0147 0.3188 0.0000 58. O 4 (d2) -0.0523 0.0527 0.0000 0.0000 -0.0603 -0.0086 -0.1139 0.0000 59. O 4 (d3) 0.0000 0.0000 -0.0115 -0.0065 0.0000 0.0000 0.0000 0.2087 60. O 4 (d5) 0.0000 0.0000 -0.0150 -0.0176 0.0000 0.0000 0.0000 0.0052 61. H 5 (s) -0.0472 0.0346 0.0000 0.0000 -0.0594 -0.0065 -0.0406 0.0000 62. H 5 (s) 0.0742 0.0255 0.0000 0.0000 -0.1331 0.0488 -0.0875 0.0000 63. H 6 (s) -0.0436 0.0143 -0.0184 -0.0300 -0.0148 -0.0194 -0.0654 -0.0444 64. H 6 (s) -0.0259 -0.0082 -0.0883 -0.0465 0.0210 -0.0605 -0.0532 -0.0359 65. H 7 (s) -0.0436 0.0143 0.0184 0.0300 -0.0148 -0.0194 -0.0654 0.0444 66. H 7 (s) -0.0259 -0.0082 0.0883 0.0465 0.0210 -0.0605 -0.0532 0.0359 67. H 8 (s) -0.0354 0.5168 0.0000 0.0000 0.4407 0.4926 -0.0027 0.0000 68. H 8 (s) 0.4981 0.2715 0.0000 0.0000 0.0607 0.0560 -0.1363 0.0000 AO 49 50 51 52 53 54 55 56 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) 0.0015 -0.0171 0.0043 -0.0107 0.0000 -0.0029 0.0000 0.0048 2. C 1 (s) -0.0445 -0.0430 -0.0206 -0.0904 0.0000 -0.0581 0.0000 0.0500 3. C 1 (px) 0.0179 -0.0214 0.0194 -0.0336 0.0000 0.0063 0.0000 0.0009 4. C 1 (py) -0.0457 0.0305 -0.0801 -0.0034 0.0000 -0.0158 0.0000 0.0165 5. C 1 (pz) 0.0000 0.0000 0.0000 0.0000 0.0174 0.0000 0.0003 0.0000 6. C 1 (s) 0.2775 0.1335 -0.3711 1.3744 0.0000 0.4336 0.0000 -0.3155 7. C 1 (px) -0.4746 0.3530 -0.0490 -1.1425 0.0000 -0.1760 0.0000 0.1421 8. C 1 (py) -0.2617 0.4525 -0.1605 -0.2279 0.0000 0.0470 0.0000 -0.0674 9. C 1 (pz) 0.0000 0.0000 0.0000 0.0000 -0.1743 0.0000 -0.1645 0.0000 10. C 1 (d1) 0.0335 -0.0357 0.0172 0.0473 0.0000 0.0001 0.0000 -0.0038 11. C 1 (d4) -0.0560 0.0744 -0.0092 -0.0778 0.0000 -0.0127 0.0000 0.0202 12. C 1 (d6) 0.0110 -0.0514 -0.0229 0.0230 0.0000 -0.0008 0.0000 -0.0039 13. C 1 (d2) 0.0011 -0.0168 -0.0075 0.0006 0.0000 0.0184 0.0000 -0.0068 14. C 1 (d3) 0.0000 0.0000 0.0000 0.0000 0.0032 0.0000 0.0063 0.0000 15. C 1 (d5) 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 -0.0027 0.0000 16. C 2 (s) 0.0834 -0.0869 0.0400 0.1076 0.0000 0.1373 0.0000 -0.0343 17. C 2 (s) -0.3130 -0.2817 -0.0642 -0.1032 0.0000 0.5928 0.0000 -0.2335 18. C 2 (px) 0.0222 -0.2012 0.1589 -0.0346 0.0000 0.0386 0.0000 -0.0259 19. C 2 (py) -0.0483 -0.7101 -0.0219 0.2002 0.0000 0.7934 0.0000 -0.2626 20. C 2 (pz) 0.0000 0.0000 0.0000 0.0000 0.0296 0.0000 0.2159 0.0000 21. C 2 (s) 1.6750 -1.4570 0.5272 2.0260 0.0000 1.2633 0.0000 -0.2169 22. C 2 (px) 0.6352 -0.7362 0.8202 0.2471 0.0000 -0.3004 0.0000 0.0530 23. C 2 (py) 2.1398 -1.6479 0.3467 4.2309 0.0000 1.0772 0.0000 -0.5553 24. C 2 (pz) 0.0000 0.0000 0.0000 0.0000 0.2478 0.0000 0.3305 0.0000 25. C 2 (d1) 0.2767 -0.1785 0.1455 0.2889 0.0000 0.1938 0.0000 -0.0532 26. C 2 (d4) 0.1960 -0.5938 -0.1188 0.3974 0.0000 0.3742 0.0000 -0.1472 27. C 2 (d6) 0.2512 -0.0651 0.1575 0.2632 0.0000 0.1801 0.0000 0.0235 28. C 2 (d2) 0.0056 -0.1770 0.0594 -0.0338 0.0000 -0.0225 0.0000 -0.0032 29. C 2 (d3) 0.0000 0.0000 0.0000 0.0000 -0.0307 0.0000 0.0292 0.0000 30. C 2 (d5) 0.0000 0.0000 0.0000 0.0000 0.0349 0.0000 0.1532 0.0000 31. O 3 (s) -0.0221 0.0162 -0.0272 -0.0188 0.0000 0.0130 0.0000 0.0043 32. O 3 (s) -0.0381 -0.0098 -0.0567 -0.0057 0.0000 -0.0296 0.0000 0.0256 33. O 3 (px) -0.0280 0.0070 -0.0096 -0.0240 0.0000 -0.0321 0.0000 0.0166 34. O 3 (py) 0.0032 -0.0286 -0.0166 -0.0136 0.0000 -0.0212 0.0000 0.0107 35. O 3 (pz) 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0000 0.0055 0.0000 36. O 3 (s) 0.5433 -0.4588 0.5741 0.5634 0.0000 -0.1961 0.0000 -0.1015 37. O 3 (px) 0.2264 -0.1225 0.2257 0.3558 0.0000 -0.0678 0.0000 -0.0536 38. O 3 (py) -0.2254 0.2589 0.1111 -0.6052 0.0000 -0.1528 0.0000 0.0441 39. O 3 (pz) 0.0000 0.0000 0.0000 0.0000 -0.0542 0.0000 -0.1088 0.0000 40. O 3 (d1) -0.0386 0.0834 -0.0572 -0.0143 0.0000 0.0051 0.0000 0.0175 41. O 3 (d4) -0.0780 0.0729 -0.0218 -0.1144 0.0000 0.0102 0.0000 0.0260 42. O 3 (d6) -0.0516 0.0036 -0.0826 -0.0370 0.0000 0.0098 0.0000 0.0125 43. O 3 (d2) -0.0296 0.0515 0.0272 -0.0682 0.0000 -0.0373 0.0000 0.0204 44. O 3 (d3) 0.0000 0.0000 0.0000 0.0000 -0.0108 0.0000 -0.0070 0.0000 45. O 3 (d5) 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0000 -0.0086 0.0000 46. O 4 (s) 0.1876 0.1455 0.3350 0.3305 0.0000 0.2163 0.0000 0.0081 47. O 4 (s) 0.5800 -1.0811 0.0232 1.7893 0.0000 0.2808 0.0000 -0.2516 48. O 4 (px) 0.0399 -0.0693 0.0288 0.1994 0.0000 -0.0823 0.0000 0.0024 49. O 4 (py) -0.7424 -0.1610 -0.0845 0.2279 0.0000 -0.3690 0.0000 0.0665 50. O 4 (pz) 0.0000 0.0000 0.0000 0.0000 0.2057 0.0000 0.0860 0.0000 51. O 4 (s) -3.9948 2.1509 -3.0697 -8.3618 0.0000 -3.3328 0.0000 0.7891 52. O 4 (px) 0.0288 -0.0023 -0.2279 0.1822 0.0000 0.4827 0.0000 -0.1211 53. O 4 (py) 2.0166 -1.4217 0.4456 1.7081 0.0000 1.9313 0.0000 -0.5953 54. O 4 (pz) 0.0000 0.0000 0.0000 0.0000 -0.3368 0.0000 -0.2635 0.0000 55. O 4 (d1) 0.3575 -0.0145 1.3414 1.1493 0.0000 1.0832 0.0000 0.8058 56. O 4 (d4) 0.9002 1.4785 0.7061 1.0787 0.0000 -0.4800 0.0000 0.3571 57. O 4 (d6) 0.2426 0.3504 1.3632 1.2097 0.0000 0.9013 0.0000 -0.8935 58. O 4 (d2) 0.2714 -0.3607 0.7031 -0.3878 0.0000 -0.7324 0.0000 0.0293 59. O 4 (d3) 0.0000 0.0000 0.0000 0.0000 0.9858 0.0000 0.0071 0.0000 60. O 4 (d5) 0.0000 0.0000 0.0000 0.0000 0.0283 0.0000 1.1090 0.0000 61. H 5 (s) 0.0393 -0.0796 0.0071 0.0589 0.0000 -0.0185 0.0000 0.0188 62. H 5 (s) 0.1637 -0.1760 0.0920 0.3216 0.0000 0.0304 0.0000 -0.0189 63. H 6 (s) -0.0194 0.0170 0.0127 -0.0782 0.0216 -0.0125 0.0262 0.0111 64. H 6 (s) -0.0648 0.0653 0.0018 -0.1313 0.0560 -0.0294 0.0305 0.0114 65. H 7 (s) -0.0194 0.0170 0.0127 -0.0782 -0.0216 -0.0125 -0.0262 0.0111 66. H 7 (s) -0.0648 0.0653 0.0018 -0.1313 -0.0560 -0.0294 -0.0305 0.0114 67. H 8 (s) 0.0438 -0.0908 -0.0206 0.1039 0.0000 -0.0041 0.0000 0.0123 68. H 8 (s) -0.0063 0.0524 0.1463 -0.0307 0.0000 -0.0561 0.0000 -0.0096 AO 57 58 59 60 61 62 63 64 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) -0.0225 -0.0207 -0.0207 0.0165 0.0843 0.0832 0.0829 0.0829 2. C 1 (s) -0.2267 -0.2342 -0.2342 0.0764 -0.4336 -0.3624 -0.3600 -0.3600 3. C 1 (px) -0.1494 0.0380 0.0380 0.0263 0.4843 -0.6339 0.0759 0.0759 4. C 1 (py) -0.0811 0.0807 0.0807 -0.0357 -0.4932 -0.2984 0.4025 0.4025 5. C 1 (pz) 0.0000 -0.1330 0.1330 0.0000 0.0000 0.0000 -0.5632 0.5632 6. C 1 (s) 1.2419 1.1386 1.1386 -0.9584 -0.0889 -0.4163 -0.4276 -0.4276 7. C 1 (px) 0.9771 -0.0650 -0.0650 0.2156 0.2216 -0.3884 0.0479 0.0479 8. C 1 (py) 0.4390 -0.6393 -0.6393 -0.3854 -0.2152 -0.1766 0.2483 0.2483 9. C 1 (pz) 0.0000 0.8131 -0.8131 0.0000 0.0000 0.0000 -0.3597 0.3597 10. C 1 (d1) -0.0422 -0.0081 -0.0081 0.0047 -0.0335 -0.0434 -0.0179 -0.0179 11. C 1 (d4) -0.0093 -0.0245 -0.0245 -0.0062 -0.0317 -0.0230 -0.0290 -0.0290 12. C 1 (d6) -0.0089 -0.0327 -0.0327 0.0112 -0.0208 -0.0191 -0.0399 -0.0399 13. C 1 (d2) -0.0169 -0.0015 -0.0015 0.0049 0.0176 -0.0159 -0.0040 -0.0040 14. C 1 (d3) 0.0000 0.0013 -0.0013 0.0000 0.0000 0.0000 0.0049 -0.0049 15. C 1 (d5) 0.0000 0.0237 -0.0237 0.0000 0.0000 0.0000 0.0171 -0.0171 16. C 2 (s) -0.0096 -0.0062 -0.0062 0.0034 -0.0991 -0.0039 -0.0016 -0.0016 17. C 2 (s) -0.0610 -0.1333 -0.1333 0.0608 0.5742 0.0069 -0.0119 -0.0119 18. C 2 (px) -0.0116 -0.0073 -0.0073 -0.0114 0.5407 0.0501 -0.0180 -0.0180 19. C 2 (py) -0.0015 0.0177 0.0177 0.0638 -0.5149 0.0350 -0.0292 -0.0292 20. C 2 (pz) 0.0000 -0.0171 0.0171 0.0000 0.0000 0.0000 0.0454 -0.0454 21. C 2 (s) 0.0546 0.2905 0.2905 -0.2449 0.2199 -0.0189 0.0206 0.0206 22. C 2 (px) 0.0942 0.1538 0.1538 1.2304 0.0551 0.0186 0.0160 0.0160 23. C 2 (py) -0.1279 -0.1356 -0.1356 -0.6405 -0.0515 -0.0142 -0.0249 -0.0249 24. C 2 (pz) 0.0000 -0.0263 0.0263 0.0000 0.0000 0.0000 0.0262 -0.0262 25. C 2 (d1) 0.0013 0.0390 0.0390 -0.0472 0.0152 -0.0061 0.0000 0.0000 26. C 2 (d4) 0.0079 0.0349 0.0349 -0.0416 0.0241 -0.0047 -0.0015 -0.0015 27. C 2 (d6) 0.0049 0.0359 0.0359 -0.0196 0.0165 -0.0023 0.0026 0.0026 28. C 2 (d2) -0.0032 0.0001 0.0001 -0.0167 -0.0268 0.0023 0.0028 0.0028 29. C 2 (d3) 0.0000 -0.0043 0.0043 0.0000 0.0000 0.0000 -0.0015 0.0015 30. C 2 (d5) 0.0000 0.0013 -0.0013 0.0000 0.0000 0.0000 0.0005 -0.0005 31. O 3 (s) -0.0062 0.0007 0.0007 0.0066 0.0056 0.0019 0.0004 0.0004 32. O 3 (s) 0.0009 -0.0108 -0.0108 0.0459 0.0152 -0.0003 -0.0060 -0.0060 33. O 3 (px) 0.0067 -0.0036 -0.0036 -0.0416 -0.0294 -0.0150 -0.0009 -0.0009 34. O 3 (py) 0.0012 -0.0024 -0.0024 0.0825 0.0424 0.0258 -0.0007 -0.0007 35. O 3 (pz) 0.0000 -0.0061 0.0061 0.0000 0.0000 0.0000 -0.0103 0.0103 36. O 3 (s) 0.0656 -0.0107 -0.0107 -0.1918 -0.0659 -0.0094 0.0041 0.0041 37. O 3 (px) 0.0833 -0.0184 -0.0184 0.4940 -0.0439 -0.0041 -0.0035 -0.0035 38. O 3 (py) -0.0461 0.0003 0.0003 0.1482 -0.0239 0.0103 0.0021 0.0021 39. O 3 (pz) 0.0000 0.0414 -0.0414 0.0000 0.0000 0.0000 0.0032 -0.0032 40. O 3 (d1) -0.0017 -0.0052 -0.0052 0.0469 0.0236 0.0021 -0.0013 -0.0013 41. O 3 (d4) -0.0080 0.0008 0.0008 0.0954 0.0008 0.0001 -0.0013 -0.0013 42. O 3 (d6) -0.0102 0.0012 0.0012 -0.0138 0.0087 -0.0006 -0.0007 -0.0007 43. O 3 (d2) 0.0019 0.0024 0.0024 -0.0480 0.0006 0.0004 0.0001 0.0001 44. O 3 (d3) 0.0000 0.0027 -0.0027 0.0000 0.0000 0.0000 0.0008 -0.0008 45. O 3 (d5) 0.0000 -0.0008 0.0008 0.0000 0.0000 0.0000 0.0002 -0.0002 46. O 4 (s) -0.0103 0.0001 0.0001 -0.0103 0.0114 -0.0015 0.0011 0.0011 47. O 4 (s) -0.0363 0.0089 0.0089 0.0471 0.0588 -0.0233 0.0122 0.0122 48. O 4 (px) -0.0080 -0.0034 -0.0034 -0.0259 -0.0707 -0.0121 -0.0103 -0.0103 49. O 4 (py) 0.0055 0.0033 0.0033 -0.0120 0.0211 0.0069 -0.0002 -0.0002 50. O 4 (pz) 0.0000 -0.0042 0.0042 0.0000 0.0000 0.0000 -0.0047 0.0047 51. O 4 (s) 0.1836 -0.0171 -0.0171 0.2842 -0.1825 0.0554 -0.0185 -0.0185 52. O 4 (px) 0.0296 -0.0216 -0.0216 -0.1477 0.0296 0.0020 -0.0096 -0.0096 53. O 4 (py) -0.0362 0.0200 0.0200 -0.0477 0.0480 -0.0102 0.0052 0.0052 54. O 4 (pz) 0.0000 -0.0123 0.0123 0.0000 0.0000 0.0000 0.0012 -0.0012 55. O 4 (d1) -0.0262 0.0054 0.0054 -0.0296 0.0233 -0.0105 0.0042 0.0042 56. O 4 (d4) -0.0231 0.0016 0.0016 -0.0302 0.0386 -0.0082 0.0045 0.0045 57. O 4 (d6) -0.0305 0.0026 0.0026 -0.0056 0.0305 -0.0103 0.0035 0.0035 58. O 4 (d2) -0.0004 0.0023 0.0023 0.0261 -0.0142 -0.0009 0.0005 0.0005 59. O 4 (d3) 0.0000 -0.0033 0.0033 0.0000 0.0000 0.0000 -0.0010 0.0010 60. O 4 (d5) 0.0000 0.0004 -0.0004 0.0000 0.0000 0.0000 -0.0007 0.0007 61. H 5 (s) 0.9937 -0.0036 -0.0036 0.0490 -0.0173 0.8749 -0.0068 -0.0068 62. H 5 (s) -2.5626 0.1380 0.1380 0.0218 0.0065 0.5884 0.0168 0.0168 63. H 6 (s) -0.0016 1.0074 -0.0059 0.0187 -0.0189 -0.0051 0.8626 -0.0047 64. H 6 (s) 0.1382 -2.5164 0.1277 0.0033 0.0114 0.0192 0.6048 0.0178 65. H 7 (s) -0.0016 -0.0059 1.0074 0.0187 -0.0189 -0.0051 -0.0047 0.8626 66. H 7 (s) 0.1382 0.1277 -2.5164 0.0033 0.0114 0.0192 0.0178 0.6048 67. H 8 (s) 0.0358 0.0094 0.0094 -1.0413 0.0130 0.0013 0.0003 0.0003 68. H 8 (s) 0.0446 0.0161 0.0161 2.0391 -0.0382 -0.0014 0.0006 0.0006 AO 65 66 67 68 ---------- ------- ------- ------- ------- 1. C 1 (s) 0.0059 -0.0070 0.0000 0.0031 2. C 1 (s) 0.0117 -0.0098 0.0000 -0.0229 3. C 1 (px) 0.0588 0.0423 0.0000 0.0308 4. C 1 (py) 0.0397 0.0669 0.0000 -0.0025 5. C 1 (pz) 0.0000 0.0000 -0.0932 0.0000 6. C 1 (s) -0.1005 0.1344 0.0000 0.0674 7. C 1 (px) -0.0033 -0.1021 0.0000 0.0019 8. C 1 (py) -0.0882 0.0074 0.0000 0.0206 9. C 1 (pz) 0.0000 0.0000 -0.0185 0.0000 10. C 1 (d1) 0.0086 0.0071 0.0000 -0.0029 11. C 1 (d4) -0.0082 -0.0122 0.0000 -0.0014 12. C 1 (d6) 0.0018 0.0043 0.0000 -0.0032 13. C 1 (d2) -0.0071 0.0007 0.0000 -0.0009 14. C 1 (d3) 0.0000 0.0000 -0.0051 0.0000 15. C 1 (d5) 0.0000 0.0000 0.0010 0.0000 16. C 2 (s) -0.0819 0.0888 0.0000 0.0036 17. C 2 (s) 0.4270 -0.5451 0.0000 -0.0274 18. C 2 (px) -0.7777 -0.1253 0.0000 0.0460 19. C 2 (py) -0.2813 -0.8707 0.0000 0.0127 20. C 2 (pz) 0.0000 0.0000 0.7101 0.0000 21. C 2 (s) 0.3655 -0.3744 0.0000 -0.0175 22. C 2 (px) -0.1816 -0.0676 0.0000 -0.0514 23. C 2 (py) -0.0717 -0.1159 0.0000 0.0471 24. C 2 (pz) 0.0000 0.0000 0.3818 0.0000 25. C 2 (d1) 0.0930 -0.0181 0.0000 -0.0069 26. C 2 (d4) 0.0275 -0.0893 0.0000 -0.0031 27. C 2 (d6) 0.0356 -0.0339 0.0000 -0.0055 28. C 2 (d2) 0.0368 -0.0080 0.0000 0.0006 29. C 2 (d3) 0.0000 0.0000 0.0091 0.0000 30. C 2 (d5) 0.0000 0.0000 0.0547 0.0000 31. O 3 (s) 0.0880 -0.0052 0.0000 0.0718 32. O 3 (s) -0.4070 -0.0103 0.0000 -0.3236 33. O 3 (px) -0.5275 -0.0174 0.0000 0.4227 34. O 3 (py) -0.2236 0.0705 0.0000 -0.4067 35. O 3 (pz) 0.0000 0.0000 -0.0814 0.0000 36. O 3 (s) -0.2592 0.0613 0.0000 -0.2953 37. O 3 (px) -0.3652 0.0249 0.0000 0.2589 38. O 3 (py) -0.1778 -0.0119 0.0000 -0.3339 39. O 3 (pz) 0.0000 0.0000 -0.0401 0.0000 40. O 3 (d1) -0.0522 -0.0063 0.0000 -0.0111 41. O 3 (d4) -0.0228 -0.0185 0.0000 -0.0384 42. O 3 (d6) -0.0059 -0.0034 0.0000 0.0003 43. O 3 (d2) -0.0281 -0.0140 0.0000 0.0213 44. O 3 (d3) 0.0000 0.0000 0.0068 0.0000 45. O 3 (d5) 0.0000 0.0000 0.0010 0.0000 46. O 4 (s) 0.0103 -0.0866 0.0000 0.0015 47. O 4 (s) 0.0255 0.6323 0.0000 -0.0236 48. O 4 (px) 0.0880 -0.1058 0.0000 0.0107 49. O 4 (py) 0.0012 -0.6398 0.0000 0.0000 50. O 4 (pz) 0.0000 0.0000 -0.4920 0.0000 51. O 4 (s) -0.1257 0.0629 0.0000 0.0059 52. O 4 (px) 0.0002 -0.0549 0.0000 0.0144 53. O 4 (py) 0.0426 -0.4171 0.0000 -0.0056 54. O 4 (pz) 0.0000 0.0000 -0.3374 0.0000 55. O 4 (d1) 0.0199 0.0479 0.0000 -0.0038 56. O 4 (d4) 0.0180 0.1380 0.0000 -0.0033 57. O 4 (d6) 0.0193 0.0474 0.0000 -0.0068 58. O 4 (d2) 0.0213 0.0168 0.0000 -0.0019 59. O 4 (d3) 0.0000 0.0000 0.0079 0.0000 60. O 4 (d5) 0.0000 0.0000 0.0479 0.0000 61. H 5 (s) 0.0228 0.0097 0.0000 -0.0133 62. H 5 (s) 0.0302 0.0238 0.0000 -0.0047 63. H 6 (s) -0.0066 -0.0094 -0.0054 -0.0062 64. H 6 (s) -0.0074 -0.0176 -0.0067 -0.0077 65. H 7 (s) -0.0066 -0.0094 0.0054 -0.0062 66. H 7 (s) -0.0074 -0.0176 0.0067 -0.0077 67. H 8 (s) -0.0202 0.0184 0.0000 0.9484 68. H 8 (s) 0.0431 -0.0183 0.0000 0.4015 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 47. RY*( 1) O 4 1.28 1.86 0.044 1. BD ( 1) C 1- C 2 66. BD*( 1) C 2- O 4 0.67 1.27 0.026 1. BD ( 1) C 1- C 2 68. BD*( 1) O 3- H 8 3.05 1.05 0.051 2. BD ( 1) C 1- H 5 27. RY*( 1) C 2 0.66 1.21 0.025 2. BD ( 1) C 1- H 5 65. BD*( 1) C 2- O 3 4.48 0.86 0.057 3. BD ( 1) C 1- H 6 31. RY*( 5) C 2 0.60 1.55 0.027 3. BD ( 1) C 1- H 6 66. BD*( 1) C 2- O 4 2.39 1.13 0.046 3. BD ( 1) C 1- H 6 67. BD*( 2) C 2- O 4 4.62 0.53 0.046 4. BD ( 1) C 1- H 7 31. RY*( 5) C 2 0.60 1.55 0.027 4. BD ( 1) C 1- H 7 66. BD*( 1) C 2- O 4 2.39 1.13 0.046 4. BD ( 1) C 1- H 7 67. BD*( 2) C 2- O 4 4.62 0.53 0.046 5. BD ( 1) C 2- O 3 62. BD*( 1) C 1- H 5 1.00 1.38 0.033 6. BD ( 1) C 2- O 4 27. RY*( 1) C 2 1.60 1.78 0.048 6. BD ( 1) C 2- O 4 61. BD*( 1) C 1- C 2 0.98 1.47 0.034 7. BD ( 2) C 2- O 4 38. RY*( 2) O 3 0.51 1.37 0.024 7. BD ( 2) C 2- O 4 63. BD*( 1) C 1- H 6 1.30 0.82 0.029 7. BD ( 2) C 2- O 4 64. BD*( 1) C 1- H 7 1.30 0.82 0.029 7. BD ( 2) C 2- O 4 67. BD*( 2) C 2- O 4 0.79 0.39 0.017 8. BD ( 1) O 3- H 8 27. RY*( 1) C 2 1.19 1.43 0.037 8. BD ( 1) O 3- H 8 28. RY*( 2) C 2 0.66 2.10 0.033 8. BD ( 1) O 3- H 8 61. BD*( 1) C 1- C 2 4.63 1.12 0.065 8. BD ( 1) O 3- H 8 66. BD*( 1) C 2- O 4 1.15 1.35 0.035 9. CR ( 1) C 1 28. RY*( 2) C 2 0.84 11.44 0.087 9. CR ( 1) C 1 33. RY*( 7) C 2 0.65 13.03 0.082 9. CR ( 1) C 1 66. BD*( 1) C 2- O 4 0.85 10.68 0.086 10. CR ( 1) C 2 18. RY*( 2) C 1 0.94 11.19 0.092 10. CR ( 1) C 2 49. RY*( 3) O 4 0.52 11.67 0.069 10. CR ( 1) C 2 65. BD*( 1) C 2- O 3 0.64 10.56 0.075 10. CR ( 1) C 2 68. BD*( 1) O 3- H 8 0.52 10.60 0.067 11. CR ( 1) O 3 27. RY*( 1) C 2 1.19 19.69 0.138 11. CR ( 1) O 3 28. RY*( 2) C 2 1.64 20.36 0.163 11. CR ( 1) O 3 30. RY*( 4) C 2 0.55 21.17 0.096 12. CR ( 1) O 4 27. RY*( 1) C 2 6.54 19.56 0.321 12. CR ( 1) O 4 61. BD*( 1) C 1- C 2 0.71 19.25 0.106 13. LP ( 1) O 3 27. RY*( 1) C 2 2.41 1.31 0.050 13. LP ( 1) O 3 28. RY*( 2) C 2 0.71 1.98 0.034 13. LP ( 1) O 3 30. RY*( 4) C 2 1.41 2.79 0.056 13. LP ( 1) O 3 66. BD*( 1) C 2- O 4 6.98 1.23 0.083 14. LP ( 2) O 3 29. RY*( 3) C 2 1.63 2.45 0.059 14. LP ( 2) O 3 35. RY*( 9) C 2 0.54 1.81 0.029 14. LP ( 2) O 3 67. BD*( 2) C 2- O 4 46.47 0.34 0.114 15. LP ( 1) O 4 27. RY*( 1) C 2 17.09 1.38 0.137 15. LP ( 1) O 4 33. RY*( 7) C 2 0.64 3.64 0.043 15. LP ( 1) O 4 61. BD*( 1) C 1- C 2 2.45 1.06 0.046 15. LP ( 1) O 4 65. BD*( 1) C 2- O 3 1.46 1.03 0.035 16. LP ( 2) O 4 28. RY*( 2) C 2 2.76 1.62 0.062 16. LP ( 2) O 4 30. RY*( 4) C 2 1.33 2.43 0.053 16. LP ( 2) O 4 61. BD*( 1) C 1- C 2 19.14 0.64 0.101 16. LP ( 2) O 4 65. BD*( 1) C 2- O 3 34.63 0.60 0.131 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H4O2) 1. BD ( 1) C 1- C 2 1.98605 -0.65714 68(v),47(v),66(g) 2. BD ( 1) C 1- H 5 1.98677 -0.51642 65(v),27(v) 3. BD ( 1) C 1- H 6 1.97530 -0.51785 67(v),66(v),31(v) 4. BD ( 1) C 1- H 7 1.97530 -0.51785 67(v),66(v),31(v) 5. BD ( 1) C 2- O 3 1.99676 -0.92442 62(v) 6. BD ( 1) C 2- O 4 1.99832 -1.08946 27(g),61(g) 7. BD ( 2) C 2- O 4 1.99198 -0.38132 63(v),64(v),67(g),38(v) 8. BD ( 1) O 3- H 8 1.98716 -0.74123 61(v),27(v),66(v),28(v) 9. CR ( 1) C 1 1.99933 -10.07361 66(v),28(v),33(v) 10. CR ( 1) C 2 1.99951 -10.21016 18(v),65(g),68(v),49(v) 11. CR ( 1) O 3 1.99979 -19.00069 28(v),27(v),30(v) 12. CR ( 1) O 4 1.99979 -18.87282 27(v),61(v) 13. LP ( 1) O 3 1.97836 -0.61551 66(v),27(v),30(v),28(v) 14. LP ( 2) O 3 1.82353 -0.33136 67(v),29(v),35(v) 15. LP ( 1) O 4 1.97558 -0.68594 27(v),61(v),65(v),33(v) 16. LP ( 2) O 4 1.84609 -0.25885 65(v),61(v),28(v),30(v) 17. RY*( 1) C 1 0.00194 0.70850 18. RY*( 2) C 1 0.00078 0.97959 19. RY*( 3) C 1 0.00033 1.27053 20. RY*( 4) C 1 0.00014 1.72790 21. RY*( 5) C 1 0.00009 1.79219 22. RY*( 6) C 1 0.00004 1.68481 23. RY*( 7) C 1 0.00003 2.90394 24. RY*( 8) C 1 0.00000 2.80816 25. RY*( 9) C 1 0.00000 1.54726 26. RY*(10) C 1 0.00000 2.05282 27. RY*( 1) C 2 0.02155 0.69109 28. RY*( 2) C 2 0.00994 1.36330 29. RY*( 3) C 2 0.00325 2.11369 30. RY*( 4) C 2 0.00242 2.17248 31. RY*( 5) C 2 0.00152 1.02958 32. RY*( 6) C 2 0.00113 2.28170 33. RY*( 7) C 2 0.00031 2.95334 34. RY*( 8) C 2 0.00016 1.57468 35. RY*( 9) C 2 0.00000 1.47464 36. RY*(10) C 2 0.00001 2.24759 37. RY*( 1) O 3 0.00151 1.50280 38. RY*( 2) O 3 0.00062 0.99176 39. RY*( 3) O 3 0.00057 1.51810 40. RY*( 4) O 3 0.00007 1.12985 41. RY*( 5) O 3 0.00000 3.70545 42. RY*( 6) O 3 0.00001 2.19253 43. RY*( 7) O 3 0.00001 1.85543 44. RY*( 8) O 3 0.00001 1.72431 45. RY*( 9) O 3 0.00001 2.05578 46. RY*(10) O 3 0.00001 2.13408 47. RY*( 1) O 4 0.00192 1.20558 48. RY*( 2) O 4 0.00044 1.04042 49. RY*( 3) O 4 0.00018 1.45737 50. RY*( 4) O 4 0.00009 2.59034 51. RY*( 5) O 4 0.00002 2.81456 52. RY*( 6) O 4 0.00001 1.97390 53. RY*( 7) O 4 0.00001 1.79019 54. RY*( 8) O 4 0.00001 2.48505 55. RY*( 9) O 4 0.00000 2.00196 56. RY*(10) O 4 0.00000 1.86168 57. RY*( 1) H 5 0.00093 0.63742 58. RY*( 1) H 6 0.00084 0.63715 59. RY*( 1) H 7 0.00084 0.63715 60. RY*( 1) H 8 0.00355 0.63744 61. BD*( 1) C 1- C 2 0.05625 0.37696 62. BD*( 1) C 1- H 5 0.00387 0.45418 63. BD*( 1) C 1- H 6 0.00543 0.43597 64. BD*( 1) C 1- H 7 0.00543 0.43597 65. BD*( 1) C 2- O 3 0.10561 0.34614 28(g),68(g),62(v),34(g) 66(g),45(g) 66. BD*( 1) C 2- O 4 0.02275 0.61022 67. BD*( 2) C 2- O 4 0.21062 0.01105 29(g),48(g),63(v),64(v) 35(g) 68. BD*( 1) O 3- H 8 0.01511 0.39160 ------------------------------- Total Lewis 31.51962 ( 98.4988%) Valence non-Lewis 0.42507 ( 1.3284%) Rydberg non-Lewis 0.05531 ( 0.1728%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 1075 Memory requirements : 6231626 words of 6239104 available 7 candidate reference structure(s) calculated by SR LEWIS Total of 7 candidate reference structures. Initial loops searched 32 bonding pattern(s); all but 2 were discarded Reference 1: rho*=0.48038, f(w)=0.91033 converged after 49 iterations Reference 2: rho*=1.02936, ionic; deleted fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.48038 0.04163 0.91033 0.94632 0.94638 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 1 1 1 0 2. C 1 0 1 2 0 0 0 0 3. O 0 1 2 0 0 0 0 1 4. O 0 2 0 2 0 0 0 0 5. H 1 0 0 0 0 0 0 0 6. H 1 0 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 77.62 2 (2) 9.91 C 2- O 3, ( C 2- O 4), ( O 3), O 4 3 (2) 5.33 ( C 2- O 3), C 2- O 4, O 3, ( O 4) 4 (2) 3.11 ( C 1- C 2), C 2- O 4, C 1, ( O 4) 5 1.02 C 1- C 2, ( C 1- H 6), ( C 2- O 4), O 4 6 1.02 C 1- C 2, ( C 1- H 7), ( C 2- O 4), O 4 7 0.72 ( C 1- C 2), C 2- O 3, ( O 3- H 8), H 8 8 0.41 C 2- O 3, ( C 2- O 4), ( O 3- H 8), O 4 9 0.36 C 1- C 2, ( C 1- H 5), ( C 2- O 3), O 3 10 0.17 C 1- C 2, ( C 1- H 6), ( C 2- O 4), H 6 11 0.17 C 1- C 2, ( C 1- H 7), ( C 2- O 4), H 7 12-14 0.14 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0315 0.9899 0.0000 0.0000 0.9954 0.9880 0.9880 0.0000 c --- 0.9333 0.0000 0.0000 0.7400 0.7368 0.7368 0.0000 i --- 0.0566 0.0000 0.0000 0.2554 0.2513 0.2513 0.0000 2. C t 0.9899 0.0000 1.0528 1.9572 0.0000 0.0000 0.0000 0.0000 c 0.9333 --- 0.5918 1.2193 0.0000 0.0000 0.0000 0.0000 i 0.0566 --- 0.4611 0.7379 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 1.0528 1.9579 0.0000 0.0000 0.0000 0.0000 0.9883 c 0.0000 0.5918 --- 0.0000 0.0000 0.0000 0.0000 0.4864 i 0.0000 0.4611 --- 0.0000 0.0000 0.0000 0.0000 0.5019 4. O t 0.0000 1.9572 0.0000 2.0393 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2193 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.7379 0.0000 --- 0.0000 0.0000 0.0000 0.0000 5. H t 0.9954 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 c 0.7400 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.2554 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 6. H t 0.9880 0.0000 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 c 0.7368 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2513 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 7. H t 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0000 c 0.7368 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2513 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.0000 0.0000 0.9883 0.0000 0.0000 0.0000 0.0000 0.0072 c 0.0000 0.0000 0.4864 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.5019 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9613 3.1468 0.8145 2. C 3.9999 2.7444 1.2555 3. O 2.0411 1.0782 0.9629 4. O 1.9572 1.2193 0.7379 5. H 0.9954 0.7400 0.2554 6. H 0.9880 0.7368 0.2513 7. H 0.9880 0.7368 0.2513 8. H 0.9883 0.4864 0.5019 $NRTSTR STR ! Wgt = 77.62% LONE 3 2 4 2 END BOND S 1 2 S 1 5 S 1 6 S 1 7 S 2 3 D 2 4 S 3 8 END END $END 1\1\GINC-SUN\SP\RB3LYP\6-31G(d)\C2H4O2\XAVIER\11-Apr-2009\0\\# B3LYP/6 -31G* POP=(FULL,NBOREAD) GFPRINT GEOM=CHECK GUESS=READ\\InChI=1/C2H4O2 /c1-2(3)4/h1H3,(H,3,4)\\0,1\C,-0.110528278,0.000775496,-1.3970840414\C ,-0.1100017817,-0.0001082654,0.1109892605\O,1.1560488229,0.0000996741, 0.6046445721\O,-1.0861099913,-0.0009107871,0.8260032455\H,-1.138111612 8,0.0005851523,-1.760956639\H,0.4188336276,0.8831635873,-1.7712460214\ H,0.419526488,-0.8807572195,-1.7722799565\H,1.0634212027,-0.0005059998 ,1.5758687614\\Version=x86-Linux-G03RevB.05\State=1-A'\HF=-229.0817995 \RMSD=2.528e-06\Dipole=0.5347721,0.000395,-0.31552\PG=CS [SG(C2H2O2),X (H2)]\\@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sat Apr 11 14:45:02 2009.