Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379134/Gau-7764.inp" -scrdir="/scratch/webmo-13362/379134/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7765. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------ C2H3O2(-1) acetate ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.57558 B2 1.25769 B3 1.25639 B4 1.09767 B5 1.10017 B6 1.10017 A1 114.32623 A2 115.84093 A3 112.23018 A4 110.07423 A5 110.07423 D1 180. D2 180. D3 -58.42578 D4 58.42578 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.575582 3 8 0 1.146027 0.000000 2.093665 4 8 0 -1.130762 0.000000 2.123211 5 1 0 -1.016084 0.000000 -0.415281 6 1 0 0.541056 0.880362 -0.377620 7 1 0 0.541056 -0.880362 -0.377620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575582 0.000000 3 O 2.386799 1.257691 0.000000 4 O 2.405545 1.256392 2.276981 0.000000 5 H 1.097672 2.235165 3.312028 2.541081 0.000000 6 H 1.100171 2.209701 2.692262 3.134353 1.789174 7 H 1.100171 2.209701 2.692262 3.134353 1.789174 6 7 6 H 0.000000 7 H 1.760724 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043417 -1.354737 0.000000 2 6 0 0.000000 0.220247 0.000000 3 8 0 -1.159868 0.706553 0.000000 4 8 0 1.115243 0.798827 0.000000 5 1 0 1.070558 -1.741861 0.000000 6 1 0 -0.487029 -1.747122 0.880362 7 1 0 -0.487029 -1.747122 -0.880362 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3269130 9.8849157 5.4565125 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.2203837108 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 6.10D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3764850. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -228.497911082 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0082 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.84707 -18.84431 -10.04015 -9.98111 -0.77714 Alpha occ. eigenvalues -- -0.69294 -0.50605 -0.27072 -0.22301 -0.21512 Alpha occ. eigenvalues -- -0.18662 -0.15119 -0.12941 -0.00780 0.00297 Alpha occ. eigenvalues -- 0.00958 Alpha virt. eigenvalues -- 0.28427 0.29369 0.34652 0.37166 0.43655 Alpha virt. eigenvalues -- 0.54552 0.61689 0.74737 0.77793 0.81531 Alpha virt. eigenvalues -- 0.84668 0.86358 0.91815 1.00221 1.05103 Alpha virt. eigenvalues -- 1.05660 1.11189 1.13712 1.16286 1.21577 Alpha virt. eigenvalues -- 1.30628 1.30930 1.32262 1.38892 1.64285 Alpha virt. eigenvalues -- 1.70646 1.77077 1.83688 1.97681 2.03607 Alpha virt. eigenvalues -- 2.04193 2.09215 2.12096 2.14784 2.18938 Alpha virt. eigenvalues -- 2.24075 2.33776 2.43576 2.44329 2.65318 Alpha virt. eigenvalues -- 2.68659 2.97262 3.04437 3.14382 3.16542 Alpha virt. eigenvalues -- 3.34935 4.07506 4.32688 4.38056 4.65406 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.84707 -18.84431 -10.04015 -9.98111 -0.77714 1 1 C 1S 0.00001 0.00003 0.00117 0.99291 -0.02469 2 2S 0.00013 0.00021 -0.00022 0.04997 0.04678 3 2PX -0.00003 -0.00003 -0.00002 -0.00011 -0.00142 4 2PY 0.00002 0.00001 -0.00024 -0.00048 0.03100 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00056 -0.00094 0.00462 -0.01700 0.00812 7 3PX 0.00080 -0.00033 0.00002 0.00010 0.00131 8 3PY -0.00047 -0.00049 0.00248 -0.00068 -0.00445 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 -0.00001 -0.00017 -0.00912 -0.00064 11 4YY -0.00006 -0.00005 -0.00050 -0.00932 0.00798 12 4ZZ 0.00001 0.00007 -0.00018 -0.00912 -0.00065 13 4XY 0.00004 -0.00002 0.00001 -0.00003 -0.00021 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.99298 -0.00144 -0.14091 17 2S 0.00049 0.00048 0.04791 -0.00041 0.27332 18 2PX 0.00013 -0.00014 0.00000 0.00002 -0.00090 19 2PY 0.00005 0.00005 0.00026 0.00004 0.08312 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00249 -0.00229 -0.00718 0.00358 0.09259 22 3PX -0.00324 0.00295 -0.00009 0.00070 -0.00095 23 3PY -0.00179 -0.00160 0.00452 -0.00270 -0.03414 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00055 -0.00057 -0.00786 -0.00021 0.01807 26 4YY -0.00014 -0.00011 -0.00902 -0.00038 -0.01493 27 4ZZ -0.00004 -0.00005 -0.00942 -0.00020 -0.02413 28 4XY -0.00027 0.00023 0.00007 0.00001 0.00200 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 -0.00137 0.99276 -0.00009 -0.00008 -0.12891 32 2S 0.00015 0.02567 0.00031 -0.00036 0.27779 33 2PX 0.00001 0.00084 -0.00003 -0.00003 0.10299 34 2PY -0.00009 -0.00037 0.00012 0.00004 -0.03899 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00110 0.01352 -0.00192 0.00149 0.26473 37 3PX 0.00007 0.00144 -0.00186 0.00048 0.04072 38 3PY 0.00052 -0.00055 -0.00008 -0.00008 -0.00887 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00011 -0.00776 -0.00036 -0.00012 0.00885 41 4YY 0.00013 -0.00802 0.00017 -0.00014 -0.00587 42 4ZZ 0.00010 -0.00810 0.00038 -0.00035 -0.00496 43 4XY -0.00006 -0.00016 0.00023 -0.00003 -0.00597 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 0.99274 0.00144 -0.00009 -0.00002 -0.13209 47 2S 0.02560 0.00019 0.00033 -0.00013 0.28418 48 2PX -0.00080 0.00000 0.00002 0.00003 -0.10130 49 2PY -0.00043 -0.00010 0.00012 0.00000 -0.04810 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.01398 -0.00083 -0.00206 0.00015 0.27452 52 3PX -0.00148 -0.00015 0.00190 -0.00027 -0.04086 53 3PY -0.00076 0.00050 0.00009 0.00025 -0.01296 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00782 0.00007 -0.00032 0.00003 0.00763 56 4YY -0.00804 0.00010 0.00014 -0.00004 -0.00533 57 4ZZ -0.00815 0.00007 0.00039 -0.00017 -0.00516 58 4XY 0.00019 0.00006 -0.00027 0.00000 0.00740 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00001 0.00009 -0.00019 -0.00008 0.01039 62 2S -0.00047 -0.00003 0.00009 0.00274 0.00021 63 6 H 1S 0.00004 0.00005 -0.00022 -0.00008 0.01017 64 2S 0.00008 -0.00002 0.00026 0.00282 0.00201 65 7 H 1S 0.00004 0.00005 -0.00022 -0.00008 0.01017 66 2S 0.00008 -0.00002 0.00026 0.00282 0.00201 6 7 8 9 10 O O O O O Eigenvalues -- -0.69294 -0.50605 -0.27072 -0.22301 -0.21512 1 1 C 1S -0.00130 -0.19091 0.02021 0.00000 -0.00347 2 2S 0.00301 0.36994 -0.03983 0.00000 0.00612 3 2PX -0.01657 -0.00641 -0.00726 0.00000 0.41197 4 2PY 0.00053 -0.02208 0.30012 0.00000 0.00882 5 2PZ 0.00000 0.00000 0.00000 0.39619 0.00000 6 3S -0.00046 0.33617 -0.02275 0.00000 0.01351 7 3PX -0.01740 0.00378 0.00607 0.00000 0.18294 8 3PY 0.00013 -0.02353 0.13489 0.00000 0.00138 9 3PZ 0.00000 0.00000 0.00000 0.17713 0.00000 10 4XX -0.00033 0.00174 -0.00971 0.00000 0.01445 11 4YY -0.00002 -0.00433 0.01535 0.00000 0.00023 12 4ZZ 0.00067 0.00243 -0.00767 0.00000 -0.01539 13 4XY -0.00327 0.00025 -0.00080 0.00000 -0.01541 14 4XZ 0.00000 0.00000 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2.07819 32 2S -0.04106 0.48220 33 2PX 0.00000 0.00000 0.60203 34 2PY 0.00000 0.00000 0.00000 0.75118 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.62929 36 3S -0.04255 0.44820 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.19072 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.26837 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.23292 40 4XX -0.00032 -0.00624 0.00000 0.00000 0.00000 41 4YY -0.00034 -0.00694 0.00000 0.00000 0.00000 42 4ZZ -0.00040 -0.00509 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 48 2PX 0.00000 -0.00001 -0.00009 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00000 0.00003 -0.00192 -0.00016 0.00000 52 3PX 0.00006 -0.00094 -0.00641 -0.00032 0.00000 53 3PY 0.00000 0.00004 0.00010 0.00018 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00173 55 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00006 0.00001 0.00040 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00011 -0.00001 0.00021 0.00004 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00011 -0.00001 0.00021 0.00004 36 37 38 39 40 36 3S 0.84516 37 3PX 0.00000 0.25227 38 3PY 0.00000 0.00000 0.38544 39 3PZ 0.00000 0.00000 0.00000 0.34685 40 4XX -0.01906 0.00000 0.00000 0.00000 0.00321 41 4YY -0.01417 0.00000 0.00000 0.00000 0.00010 42 4ZZ -0.00925 0.00000 0.00000 0.00000 0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00004 0.00000 0.00000 0.00000 47 2S 0.00021 -0.00079 -0.00005 0.00000 0.00000 48 2PX -0.00246 -0.00687 -0.00013 0.00000 0.00005 49 2PY 0.00018 0.00031 0.00020 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00169 0.00000 51 3S 0.00161 -0.01141 -0.00109 0.00000 -0.00039 52 3PX -0.01508 -0.02979 -0.00129 0.00000 0.00038 53 3PY 0.00122 0.00127 0.00231 0.00000 -0.00001 54 3PZ 0.00000 0.00000 0.00000 -0.01440 0.00000 55 4XX -0.00040 0.00030 0.00001 0.00000 0.00005 56 4YY 0.00011 0.00017 0.00001 0.00000 0.00000 57 4ZZ 0.00001 0.00006 0.00001 0.00000 0.00000 58 4XY 0.00001 0.00001 0.00006 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 62 2S 0.00057 0.00011 0.00407 0.00000 0.00000 63 6 H 1S 0.00005 0.00004 -0.00026 -0.00014 0.00000 64 2S 0.00315 0.00030 0.00192 0.00048 -0.00003 65 7 H 1S 0.00005 0.00004 -0.00026 -0.00014 0.00000 66 2S 0.00315 0.00030 0.00192 0.00048 -0.00003 41 42 43 44 45 41 4YY 0.00116 42 4ZZ 0.00013 0.00040 43 4XY 0.00000 0.00000 0.00112 44 4XZ 0.00000 0.00000 0.00000 0.00131 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00033 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00009 0.00000 -0.00001 0.00000 0.00000 52 3PX 0.00022 0.00008 -0.00001 0.00000 0.00000 53 3PY -0.00001 -0.00001 0.00005 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00002 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00010 -0.00004 -0.00001 0.00000 0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00010 -0.00004 -0.00001 0.00000 0.00001 46 47 48 49 50 46 4 O 1S 2.07789 47 2S -0.04122 0.48530 48 2PX 0.00000 0.00000 0.61677 49 2PY 0.00000 0.00000 0.00000 0.74428 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.62197 51 3S -0.04147 0.44351 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.20011 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.25891 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.23165 55 4XX -0.00034 -0.00607 0.00000 0.00000 0.00000 56 4YY -0.00035 -0.00665 0.00000 0.00000 0.00000 57 4ZZ -0.00041 -0.00470 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 62 2S -0.00003 0.00036 -0.00002 0.00101 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00006 -0.00001 0.00039 -0.00014 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00006 -0.00001 0.00039 -0.00014 51 52 53 54 55 51 3S 0.79561 52 3PX 0.00000 0.26899 53 3PY 0.00000 0.00000 0.36179 54 3PZ 0.00000 0.00000 0.00000 0.34760 55 4XX -0.01626 0.00000 0.00000 0.00000 0.00282 56 4YY -0.01376 0.00000 0.00000 0.00000 0.00007 57 4ZZ -0.00765 0.00000 0.00000 0.00000 0.00010 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00015 0.00001 -0.00071 0.00000 0.00000 62 2S 0.00677 -0.00002 0.00654 0.00000 -0.00010 63 6 H 1S 0.00000 -0.00001 0.00005 -0.00002 0.00000 64 2S 0.00007 -0.00015 0.00331 -0.00119 0.00001 65 7 H 1S 0.00000 -0.00001 0.00005 -0.00002 0.00000 66 2S 0.00007 -0.00015 0.00331 -0.00119 0.00001 56 57 58 59 60 56 4YY 0.00132 57 4ZZ 0.00012 0.00033 58 4XY 0.00000 0.00000 0.00111 59 4XZ 0.00000 0.00000 0.00000 0.00122 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00016 -0.00007 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00002 0.00000 0.00001 -0.00001 -0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00002 0.00000 0.00001 -0.00001 -0.00001 61 62 63 64 65 61 5 H 1S 0.21258 62 2S 0.12477 0.21912 63 6 H 1S -0.00046 -0.00714 0.21210 64 2S -0.00755 -0.01690 0.12374 0.19596 65 7 H 1S -0.00046 -0.00714 -0.00039 -0.00664 0.21210 66 2S -0.00755 -0.01690 -0.00664 -0.01956 0.12374 66 66 2S 0.19596 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.68553 3 2PX 0.69484 4 2PY 0.71620 5 2PZ 0.68395 6 3S 0.63952 7 3PX 0.32364 8 3PY 0.40552 9 3PZ 0.33450 10 4XX 0.00397 11 4YY -0.00261 12 4ZZ 0.00517 13 4XY 0.00746 14 4XZ 0.00642 15 4YZ 0.00627 16 2 C 1S 1.99204 17 2S 0.71703 18 2PX 0.72962 19 2PY 0.67038 20 2PZ 0.50695 21 3S 0.29049 22 3PX 0.02475 23 3PY 0.14547 24 3PZ 0.32580 25 4XX 0.02576 26 4YY 0.00525 27 4ZZ -0.02979 28 4XY 0.03999 29 4XZ 0.03001 30 4YZ 0.00492 31 3 O 1S 1.99255 32 2S 0.88457 33 2PX 0.91576 34 2PY 1.06477 35 2PZ 0.90733 36 3S 1.03540 37 3PX 0.51567 38 3PY 0.68396 39 3PZ 0.65750 40 4XX -0.00365 41 4YY -0.01461 42 4ZZ -0.01257 43 4XY 0.00633 44 4XZ 0.00619 45 4YZ 0.00131 46 4 O 1S 1.99252 47 2S 0.88710 48 2PX 0.93085 49 2PY 1.05838 50 2PZ 0.89777 51 3S 1.03132 52 3PX 0.54065 53 3PY 0.65976 54 3PZ 0.65635 55 4XX -0.00459 56 4YY -0.01363 57 4ZZ -0.01172 58 4XY 0.00684 59 4XZ 0.00573 60 4YZ 0.00183 61 5 H 1S 0.52958 62 2S 0.38670 63 6 H 1S 0.52805 64 2S 0.38348 65 7 H 1S 0.52805 66 2S 0.38348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.633863 0.213966 -0.149302 -0.139621 0.288158 0.327635 2 C 0.213966 4.280841 0.490867 0.529930 -0.007985 -0.014477 3 O -0.149302 0.490867 8.370476 -0.088275 0.005270 0.005733 4 O -0.139621 0.529930 -0.088275 8.318646 0.013713 0.002382 5 H 0.288158 -0.007985 0.005270 0.013713 0.681244 -0.032060 6 H 0.327635 -0.014477 0.005733 0.002382 -0.032060 0.655538 7 H 0.327635 -0.014477 0.005733 0.002382 -0.032060 -0.033220 7 1 C 0.327635 2 C -0.014477 3 O 0.005733 4 O 0.002382 5 H -0.032060 6 H -0.033220 7 H 0.655538 Mulliken charges: 1 1 C -0.502334 2 C 0.521335 3 O -0.640503 4 O -0.639156 5 H 0.083720 6 H 0.088469 7 H 0.088469 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241677 2 C 0.521335 3 O -0.640503 4 O -0.639156 Electronic spatial extent (au): = 256.4427 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0764 Y= -3.1844 Z= 0.0000 Tot= 3.1853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4641 YY= -30.5903 ZZ= -24.2107 XY= -0.0242 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0424 YY= -1.1686 ZZ= 5.2110 XY= -0.0242 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5535 YYY= 7.6741 ZZZ= 0.0000 XYY= -0.7555 XXY= -4.2227 XXZ= 0.0000 XZZ= -0.2819 YZZ= 2.1104 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.2540 YYYY= -187.2710 ZZZZ= -28.5256 XXXY= -0.1189 XXXZ= 0.0000 YYYX= 0.4940 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.6565 XXZZ= -25.0445 YYZZ= -33.5208 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5875 N-N= 1.112203837108D+02 E-N=-7.672540618359D+02 KE= 2.266352238108D+02 Symmetry A' KE= 2.168419900964D+02 Symmetry A" KE= 9.793233714364D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.847067 29.028712 2 O -18.844315 29.029117 3 O -10.040154 15.889065 4 O -9.981108 15.882236 5 O -0.777141 2.499036 6 O -0.692945 2.803391 7 O -0.506052 1.381052 8 O -0.270724 1.914773 9 O -0.223010 0.979795 10 O -0.215119 1.117876 11 O -0.186617 2.003404 12 O -0.151190 2.236353 13 O -0.129407 1.614898 14 O -0.007800 2.301924 15 O 0.002974 2.212741 16 O 0.009580 2.423237 17 V 0.284269 1.764205 18 V 0.293694 0.998687 19 V 0.346525 0.929361 20 V 0.371658 1.382663 21 V 0.436551 1.875302 22 V 0.545523 2.009884 23 V 0.616893 1.758122 24 V 0.747366 1.799528 25 V 0.777931 2.711658 26 V 0.815315 1.799320 27 V 0.846680 1.932040 28 V 0.863582 2.898104 29 V 0.918150 3.271747 30 V 1.002215 2.559589 31 V 1.051028 2.623920 32 V 1.056599 2.638210 33 V 1.111891 2.549480 34 V 1.137123 2.659717 35 V 1.162858 2.836845 36 V 1.215769 3.556863 37 V 1.306279 3.319917 38 V 1.309302 3.500305 39 V 1.322619 2.701888 40 V 1.388922 2.464459 41 V 1.642849 2.530361 42 V 1.706464 2.663082 43 V 1.770766 2.666336 44 V 1.836884 3.192457 45 V 1.976815 3.232344 46 V 2.036073 2.950323 47 V 2.041930 2.848700 48 V 2.092151 2.826700 49 V 2.120958 3.171597 50 V 2.147843 3.178296 51 V 2.189384 3.215312 52 V 2.240753 3.225199 53 V 2.337759 3.510992 54 V 2.435762 3.564986 55 V 2.443286 3.680040 56 V 2.653181 4.038868 57 V 2.686594 3.663891 58 V 2.972623 3.941581 59 V 3.044367 4.810832 60 V 3.143815 4.636499 61 V 3.165417 5.006494 62 V 3.349353 4.941897 63 V 4.075061 10.292748 64 V 4.326875 10.201103 65 V 4.380565 10.958850 66 V 4.654062 10.367756 Total kinetic energy from orbitals= 2.266352238108D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379134/Gau-7765.EIn" output file "/scratch/webmo-13362/379134/Gau-7765.EOu" message file "/scratch/webmo-13362/379134/Gau-7765.EMs" fchk file "/scratch/webmo-13362/379134/Gau-7765.EFC" mat. el file "/scratch/webmo-13362/379134/Gau-7765.EUF" Writing Wrt12E file "/scratch/webmo-13362/379134/Gau-7765.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 2211 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C2H3O2(-1) acetate NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -9.98107 2 C 1 s Val( 2s) 1.16635 -0.01071 3 C 1 s Ryd( 3s) 0.00061 1.52382 4 C 1 s Ryd( 4s) 0.00001 4.34003 5 C 1 px Val( 2p) 1.20765 0.12174 6 C 1 px Ryd( 3p) 0.00246 0.88006 7 C 1 py Val( 2p) 1.19512 0.11213 8 C 1 py Ryd( 3p) 0.00172 0.74790 9 C 1 pz Val( 2p) 1.20687 0.11242 10 C 1 pz Ryd( 3p) 0.00024 0.81768 11 C 1 dxy Ryd( 3d) 0.00112 2.21752 12 C 1 dxz Ryd( 3d) 0.00090 2.22273 13 C 1 dyz Ryd( 3d) 0.00077 2.09581 14 C 1 dx2y2 Ryd( 3d) 0.00087 2.37548 15 C 1 dz2 Ryd( 3d) 0.00070 2.27297 16 C 2 s Cor( 1s) 2.00000 -10.04013 17 C 2 s Val( 2s) 0.76338 0.17007 18 C 2 s Ryd( 3s) 0.00391 2.04038 19 C 2 s Ryd( 4s) 0.00021 3.12293 20 C 2 px Val( 2p) 0.72277 0.36025 21 C 2 px Ryd( 3p) 0.02848 0.94679 22 C 2 py Val( 2p) 0.85958 0.25172 23 C 2 py Ryd( 3p) 0.01274 0.93594 24 C 2 pz Val( 2p) 0.81649 0.14578 25 C 2 pz Ryd( 3p) 0.00387 0.81237 26 C 2 dxy Ryd( 3d) 0.00346 2.68569 27 C 2 dxz Ryd( 3d) 0.00352 2.45937 28 C 2 dyz Ryd( 3d) 0.00044 2.17493 29 C 2 dx2y2 Ryd( 3d) 0.00395 2.84634 30 C 2 dz2 Ryd( 3d) 0.00030 2.53863 31 O 3 s Cor( 1s) 2.00000 -18.84427 32 O 3 s Val( 2s) 1.72599 -0.40589 33 O 3 s Ryd( 3s) 0.00090 2.08796 34 O 3 s Ryd( 4s) 0.00004 3.63797 35 O 3 px Val( 2p) 1.62779 0.00119 36 O 3 px Ryd( 3p) 0.00052 1.54025 37 O 3 py Val( 2p) 1.83506 0.01627 38 O 3 py Ryd( 3p) 0.00101 1.41838 39 O 3 pz Val( 2p) 1.59597 0.02338 40 O 3 pz Ryd( 3p) 0.00096 1.27487 41 O 3 dxy Ryd( 3d) 0.00296 2.52119 42 O 3 dxz Ryd( 3d) 0.00240 2.24786 43 O 3 dyz Ryd( 3d) 0.00062 2.11674 44 O 3 dx2y2 Ryd( 3d) 0.00312 2.53208 45 O 3 dz2 Ryd( 3d) 0.00094 2.30663 46 O 4 s Cor( 1s) 2.00000 -18.84702 47 O 4 s Val( 2s) 1.72524 -0.40683 48 O 4 s Ryd( 3s) 0.00072 2.08113 49 O 4 s Ryd( 4s) 0.00004 3.68061 50 O 4 px Val( 2p) 1.64786 0.00044 51 O 4 px Ryd( 3p) 0.00058 1.53999 52 O 4 py Val( 2p) 1.82087 0.01303 53 O 4 py Ryd( 3p) 0.00085 1.43761 54 O 4 pz Val( 2p) 1.57988 0.02214 55 O 4 pz Ryd( 3p) 0.00101 1.26540 56 O 4 dxy Ryd( 3d) 0.00314 2.57032 57 O 4 dxz Ryd( 3d) 0.00222 2.23468 58 O 4 dyz Ryd( 3d) 0.00084 2.12682 59 O 4 dx2y2 Ryd( 3d) 0.00299 2.48503 60 O 4 dz2 Ryd( 3d) 0.00093 2.29622 61 H 5 s Val( 1s) 0.80180 0.26706 62 H 5 s Ryd( 2s) 0.00315 0.82766 63 H 6 s Val( 1s) 0.79862 0.25606 64 H 6 s Ryd( 2s) 0.00193 0.82984 65 H 7 s Val( 1s) 0.79862 0.25606 66 H 7 s Ryd( 2s) 0.00193 0.82984 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.78539 1.99999 4.77598 0.00942 6.78539 C 2 0.77690 2.00000 3.16222 0.06088 5.22310 O 3 -0.79829 2.00000 6.78481 0.01348 8.79829 O 4 -0.78717 2.00000 6.77385 0.01332 8.78717 H 5 0.19506 0.00000 0.80180 0.00315 0.80494 H 6 0.19944 0.00000 0.79862 0.00193 0.80056 H 7 0.19944 0.00000 0.79862 0.00193 0.80056 ==================================================================== * Total * -1.00000 7.99999 23.89590 0.10411 32.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9999% of 8) Valence 23.89590 ( 99.5663% of 24) Natural Minimal Basis 31.89589 ( 99.6747% of 32) Natural Rydberg Basis 0.10411 ( 0.3253% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.17)2p( 3.61) C 2 [core]2s( 0.76)2p( 2.40)3p( 0.05)3d( 0.01) O 3 [core]2s( 1.73)2p( 5.06)3d( 0.01) O 4 [core]2s( 1.73)2p( 5.05)3d( 0.01) H 5 1s( 0.80) H 6 1s( 0.80) H 7 1s( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 29.63081 2.36919 4 5 0 7 6 4 2 2 1.89 30.13689 1.86311 4 6 0 6 4 3 3 2 1.88 31.26437 0.73563 4 7 0 5 1 2 4 2 1.60 31.26437 0.73563 4 7 0 5 1 2 5 2 1.59 31.27324 0.72676 4 7 0 5 0 2 6 2 1.58 30.86650 1.13350 4 6 0 6 0 2 7 2 1.59 31.27324 0.72676 4 7 0 5 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 23.27325 ( 96.972% of 24) ================== ============================= Total Lewis 31.27324 ( 97.729% of 32) ----------------------------------------------------- Valence non-Lewis 0.65283 ( 2.040% of 32) Rydberg non-Lewis 0.07393 ( 0.231% of 32) ================== ============================= Total non-Lewis 0.72676 ( 2.271% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) O 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.97787) LP ( 1) O 3 s( 60.81%)p 0.64( 39.16%)d 0.00( 0.03%) 0.0000 0.7798 0.0065 0.0015 -0.5832 0.0025 0.2268 0.0013 0.0000 0.0000 0.0098 0.0000 0.0000 -0.0105 0.0094 6. (1.88180) LP ( 2) O 3 s( 0.01%)p99.99( 99.85%)d10.86( 0.14%) 0.0000 0.0113 -0.0013 -0.0007 0.3751 -0.0003 0.9261 -0.0059 0.0000 0.0000 0.0253 0.0000 0.0000 0.0276 0.0017 7. (1.59897) LP ( 3) O 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0003 0.0000 0.0386 -0.0195 0.0000 0.0000 8. (1.97716) LP ( 1) O 4 s( 60.69%)p 0.65( 39.28%)d 0.00( 0.03%) 0.0000 0.7790 0.0062 0.0013 0.5636 -0.0027 0.2740 0.0010 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0088 0.0094 9. (1.88647) LP ( 2) O 4 s( 0.01%)p99.99( 99.85%)d12.10( 0.14%) 0.0000 0.0106 0.0013 -0.0013 -0.4486 0.0016 0.8929 -0.0047 0.0000 0.0000 -0.0209 0.0000 0.0000 0.0310 0.0016 10. (1.99566) BD ( 1) C 1- C 2 ( 56.94%) 0.7546* C 1 s( 28.32%)p 2.53( 71.64%)d 0.00( 0.04%) 0.0000 0.5321 0.0044 -0.0008 -0.0053 -0.0031 0.8463 -0.0132 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0193 -0.0080 ( 43.06%) 0.6562* C 2 s( 32.58%)p 2.07( 67.34%)d 0.00( 0.08%) 0.0000 0.5698 0.0328 0.0066 0.0322 0.0033 -0.8199 -0.0084 0.0000 0.0000 -0.0019 0.0000 0.0000 -0.0277 -0.0067 11. (1.99418) BD ( 1) C 1- H 5 ( 60.12%) 0.7754* C 1 s( 24.67%)p 3.05( 75.25%)d 0.00( 0.09%) 0.0000 0.4966 -0.0037 0.0001 0.8113 0.0055 -0.3069 -0.0012 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0175 -0.0137 ( 39.88%) 0.6315* H 5 s(100.00%) 1.0000 0.0031 12. (1.98798) BD ( 1) C 1- H 6 ( 60.05%) 0.7749* C 1 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0032 0.0003 -0.4126 -0.0023 -0.3073 -0.0039 0.7067 0.0050 0.0104 -0.0191 -0.0154 0.0024 0.0128 ( 39.95%) 0.6321* H 6 s(100.00%) 1.0000 0.0012 13. (1.98798) BD ( 1) C 1- H 7 ( 60.05%) 0.7749* C 1 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0032 0.0003 -0.4126 -0.0023 -0.3073 -0.0039 -0.7067 -0.0050 0.0104 0.0191 0.0154 0.0024 0.0128 ( 39.95%) 0.6321* H 7 s(100.00%) 1.0000 0.0012 14. (1.99760) BD ( 1) C 2- O 3 ( 33.99%) 0.5830* C 2 s( 33.62%)p 1.97( 66.22%)d 0.00( 0.17%) 0.0000 0.5795 -0.0171 -0.0049 -0.7201 -0.0555 0.3723 0.0447 0.0000 0.0000 -0.0274 0.0000 0.0000 0.0273 -0.0131 ( 66.01%) 0.8125* O 3 s( 39.15%)p 1.55( 60.58%)d 0.01( 0.27%) 0.0000 0.6255 -0.0142 -0.0025 0.7186 0.0128 -0.2987 -0.0047 0.0000 0.0000 -0.0333 0.0000 0.0000 0.0325 -0.0238 15. (1.99793) BD ( 1) C 2- O 4 ( 33.96%) 0.5827* C 2 s( 33.69%)p 1.96( 66.15%)d 0.00( 0.17%) 0.0000 0.5801 -0.0178 -0.0055 0.6876 0.0532 0.4284 0.0483 0.0000 0.0000 0.0319 0.0000 0.0000 0.0223 -0.0126 ( 66.04%) 0.8127* O 4 s( 39.27%)p 1.54( 60.46%)d 0.01( 0.28%) 0.0000 0.6265 -0.0133 -0.0018 -0.6917 -0.0124 -0.3549 -0.0061 0.0000 0.0000 0.0383 0.0000 0.0000 0.0269 -0.0237 16. (1.98966) BD ( 2) C 2- O 4 ( 25.76%) 0.5075* C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9969 -0.0571 0.0000 0.0500 0.0203 0.0000 0.0000 ( 74.24%) 0.8616* O 4 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0056 0.0000 -0.0381 -0.0227 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 17. (0.11014) BD*( 1) C 1- C 2 ( 43.06%) 0.6562* C 1 s( 28.32%)p 2.53( 71.64%)d 0.00( 0.04%) 0.0000 -0.5321 -0.0044 0.0008 0.0053 0.0031 -0.8463 0.0132 0.0000 0.0000 0.0020 0.0000 0.0000 0.0193 0.0080 ( 56.94%) -0.7546* C 2 s( 32.58%)p 2.07( 67.34%)d 0.00( 0.08%) 0.0000 -0.5698 -0.0328 -0.0066 -0.0322 -0.0033 0.8199 0.0084 0.0000 0.0000 0.0019 0.0000 0.0000 0.0277 0.0067 18. (0.01074) BD*( 1) C 1- H 5 ( 39.88%) 0.6315* C 1 s( 24.67%)p 3.05( 75.25%)d 0.00( 0.09%) 0.0000 -0.4966 0.0037 -0.0001 -0.8113 -0.0055 0.3069 0.0012 0.0000 0.0000 0.0192 0.0000 0.0000 -0.0175 0.0137 ( 60.12%) -0.7754* H 5 s(100.00%) -1.0000 -0.0031 19. (0.00728) BD*( 1) C 1- H 6 ( 39.95%) 0.6321* C 1 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0032 -0.0003 0.4126 0.0023 0.3073 0.0039 -0.7067 -0.0050 -0.0104 0.0191 0.0154 -0.0024 -0.0128 ( 60.05%) -0.7749* H 6 s(100.00%) -1.0000 -0.0012 20. (0.00728) BD*( 1) C 1- H 7 ( 39.95%) 0.6321* C 1 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0032 -0.0003 0.4126 0.0023 0.3073 0.0039 0.7067 0.0050 -0.0104 -0.0191 -0.0154 -0.0024 -0.0128 ( 60.05%) -0.7749* H 7 s(100.00%) -1.0000 -0.0012 21. (0.05302) BD*( 1) C 2- O 3 ( 66.01%) 0.8125* C 2 s( 33.62%)p 1.97( 66.22%)d 0.00( 0.17%) 0.0000 0.5795 -0.0171 -0.0049 -0.7201 -0.0555 0.3723 0.0447 0.0000 0.0000 -0.0274 0.0000 0.0000 0.0273 -0.0131 ( 33.99%) -0.5830* O 3 s( 39.15%)p 1.55( 60.58%)d 0.01( 0.27%) 0.0000 0.6255 -0.0142 -0.0025 0.7186 0.0128 -0.2987 -0.0047 0.0000 0.0000 -0.0333 0.0000 0.0000 0.0325 -0.0238 22. (0.05406) BD*( 1) C 2- O 4 ( 66.04%) 0.8127* C 2 s( 33.69%)p 1.96( 66.15%)d 0.00( 0.17%) 0.0000 0.5801 -0.0178 -0.0055 0.6876 0.0532 0.4284 0.0483 0.0000 0.0000 0.0319 0.0000 0.0000 0.0223 -0.0126 ( 33.96%) -0.5827* O 4 s( 39.27%)p 1.54( 60.46%)d 0.01( 0.28%) 0.0000 0.6265 -0.0133 -0.0018 -0.6917 -0.0124 -0.3549 -0.0061 0.0000 0.0000 0.0383 0.0000 0.0000 0.0269 -0.0237 23. (0.41032) BD*( 2) C 2- O 4 ( 74.24%) 0.8616* C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9969 -0.0571 0.0000 0.0500 0.0203 0.0000 0.0000 ( 25.76%) -0.5075* O 4 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0056 0.0000 -0.0381 -0.0227 0.0000 0.0000 24. (0.00247) RY ( 1) C 1 s( 0.87%)p99.99( 97.26%)d 2.14( 1.87%) 0.0000 -0.0029 0.0931 0.0049 0.0113 -0.9701 -0.0051 -0.1769 0.0000 0.0000 0.1114 0.0000 0.0000 -0.0485 0.0624 25. (0.00175) RY ( 2) C 1 s( 26.33%)p 2.79( 73.35%)d 0.01( 0.32%) 0.0000 -0.0080 0.5125 0.0252 0.0015 0.2023 -0.0090 -0.8321 0.0000 0.0000 -0.0133 0.0000 0.0000 0.0159 0.0527 26. (0.00044) RY ( 3) C 1 s( 0.02%)p70.17( 1.50%)d99.99( 98.48%) 0.0000 0.0010 0.0144 0.0022 0.0251 0.1175 0.0018 0.0241 0.0000 0.0000 0.9889 0.0000 0.0000 -0.0606 0.0557 27. (0.00027) RY ( 4) C 1 s( 0.00%)p 1.00( 30.40%)d 2.29( 69.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.5512 0.0000 -0.0530 0.8326 0.0000 0.0000 28. (0.00019) RY ( 5) C 1 s( 0.00%)p 1.00( 56.79%)d 0.76( 43.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0274 0.7531 0.0000 -0.3976 -0.5235 0.0000 0.0000 29. (0.00007) RY ( 6) C 1 s( 64.57%)p 0.35( 22.59%)d 0.20( 12.84%) 30. (0.00003) RY ( 7) C 1 s( 13.68%)p 0.13( 1.80%)d 6.18( 84.52%) 31. (0.00000) RY ( 8) C 1 s( 92.55%)p 0.04( 3.55%)d 0.04( 3.90%) 32. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 12.93%)d 6.73( 87.07%) 33. (0.00000) RY (10) C 1 s( 1.98%)p 0.06( 0.13%)d49.44( 97.89%) 34. (0.02727) RY ( 1) C 2 s( 0.00%)p 1.00( 98.25%)d 0.02( 1.74%) 0.0000 0.0018 0.0020 0.0029 0.0819 -0.9875 0.0004 -0.0258 0.0000 0.0000 -0.1303 0.0000 0.0000 0.0217 0.0016 35. (0.01583) RY ( 2) C 2 s( 15.08%)p 4.80( 72.35%)d 0.83( 12.56%) 0.0000 0.0470 0.3855 0.0062 -0.0016 0.0200 0.0689 -0.8476 0.0000 0.0000 -0.0370 0.0000 0.0000 -0.3523 -0.0116 36. (0.00562) RY ( 3) C 2 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 0.0137 0.0000 0.9969 0.0590 0.0000 0.0000 37. (0.00294) RY ( 4) C 2 s( 25.79%)p 0.07( 1.81%)d 2.81( 72.40%) 0.0000 -0.0065 0.4810 -0.1629 0.0008 0.0157 -0.0125 -0.1331 0.0000 0.0000 0.0498 0.0000 0.0000 0.8401 -0.1257 38. (0.00256) RY ( 5) C 2 s( 0.05%)p38.27( 1.94%)d99.99( 98.01%) 0.0000 -0.0003 0.0039 0.0222 0.0314 0.1338 0.0018 0.0225 0.0000 0.0000 -0.9880 0.0000 0.0000 0.0621 0.0027 39. (0.00157) RY ( 6) C 2 s( 0.00%)p 1.00( 86.71%)d 0.15( 13.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0601 0.9293 0.0000 0.0118 -0.3643 0.0000 0.0000 40. (0.00010) RY ( 7) C 2 s( 88.82%)p 0.01( 0.64%)d 0.12( 10.54%) 0.0000 0.0081 0.0044 0.9424 -0.0008 0.0053 0.0052 -0.0795 0.0000 0.0000 0.0335 0.0000 0.0000 0.2032 0.2510 41. (0.00000) RY ( 8) C 2 s( 29.85%)p 0.30( 8.99%)d 2.05( 61.16%) 42. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 13.31%)d 6.52( 86.69%) 43. (0.00000) RY (10) C 2 s( 40.52%)p 0.40( 16.31%)d 1.07( 43.17%) 44. (0.00117) RY ( 1) O 3 s( 18.13%)p 4.37( 79.22%)d 0.15( 2.65%) 0.0000 -0.0012 0.4235 -0.0444 0.0030 0.2135 0.0016 0.8641 0.0000 0.0000 -0.0487 0.0000 0.0000 0.1549 0.0115 45. (0.00098) RY ( 2) O 3 s( 0.00%)p 1.00( 98.00%)d 0.02( 2.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.9899 0.0000 0.1221 0.0717 0.0000 0.0000 46. (0.00070) RY ( 3) O 3 s( 59.04%)p 0.61( 36.19%)d 0.08( 4.77%) 0.0000 0.0064 0.7627 -0.0927 0.0128 -0.5484 0.0008 -0.2469 0.0000 0.0000 -0.2016 0.0000 0.0000 -0.0473 0.0695 47. (0.00008) RY ( 4) O 3 s( 15.39%)p 4.48( 68.91%)d 1.02( 15.70%) 48. (0.00002) RY ( 5) O 3 s( 41.40%)p 0.15( 6.06%)d 1.27( 52.54%) 49. (0.00001) RY ( 6) O 3 s( 55.08%)p 0.15( 8.24%)d 0.67( 36.67%) 50. (0.00001) RY ( 7) O 3 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 51. (0.00000) RY ( 8) O 3 s( 7.04%)p 0.16( 1.16%)d13.04( 91.80%) 52. (0.00000) RY ( 9) O 3 s( 0.00%)p 1.00( 2.05%)d47.77( 97.95%) 53. (0.00000) RY (10) O 3 s( 3.95%)p 0.16( 0.63%)d24.18( 95.42%) 54. (0.00110) RY ( 1) O 4 s( 0.00%)p 1.00( 98.22%)d 0.02( 1.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.9910 0.0000 -0.1189 0.0607 0.0000 0.0000 55. (0.00101) RY ( 2) O 4 s( 3.13%)p29.95( 93.77%)d 0.99( 3.10%) 0.0000 -0.0034 0.1718 -0.0420 0.0023 -0.4280 0.0014 0.8686 0.0000 0.0000 0.0453 0.0000 0.0000 0.1699 -0.0067 56. (0.00061) RY ( 3) O 4 s( 69.28%)p 0.37( 25.56%)d 0.07( 5.16%) 0.0000 0.0056 0.8278 -0.0862 -0.0108 0.5001 -0.0014 0.0733 0.0000 0.0000 0.2168 0.0000 0.0000 -0.0286 0.0614 57. (0.00007) RY ( 4) O 4 s( 14.95%)p 4.07( 60.90%)d 1.61( 24.15%) 58. (0.00002) RY ( 5) O 4 s( 82.00%)p 0.03( 2.56%)d 0.19( 15.44%) 59. (0.00002) RY ( 6) O 4 s( 12.59%)p 1.26( 15.87%)d 5.68( 71.55%) 60. (0.00000) RY ( 7) O 4 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 61. (0.00000) RY ( 8) O 4 s( 0.00%)p 1.00( 1.84%)d53.34( 98.16%) 62. (0.00000) RY ( 9) O 4 s( 16.17%)p 0.06( 1.01%)d 5.12( 82.82%) 63. (0.00000) RY (10) O 4 s( 1.92%)p 0.38( 0.74%)d50.79( 97.35%) 64. (0.00316) RY ( 1) H 5 s(100.00%) -0.0031 1.0000 65. (0.00194) RY ( 1) H 6 s(100.00%) -0.0012 1.0000 66. (0.00194) RY ( 1) H 7 s(100.00%) -0.0012 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 1) O 3 -- -- 90.0 158.8 -- -- -- -- 6. LP ( 2) O 3 -- -- 90.0 67.4 -- -- -- -- 7. LP ( 3) O 3 -- -- 179.5 332.5 -- -- -- -- 8. LP ( 1) O 4 -- -- 90.0 25.9 -- -- -- -- 9. LP ( 2) O 4 -- -- 90.0 117.2 -- -- -- -- 14. BD ( 1) C 2- O 3 90.0 157.3 90.0 153.8 3.5 -- -- -- 15. BD ( 1) C 2- O 4 90.0 27.4 90.0 30.9 3.4 -- -- -- 16. BD ( 2) C 2- O 4 90.0 27.4 2.3 19.0 87.7 179.5 211.3 89.5 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) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 4:- C 2-: O 3 50.9/49.1 3.9989 16 7 22 23 7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) O 3 17. BD*( 1) C 1- C 2 1.19 0.86 0.028 5. LP ( 1) O 3 22. BD*( 1) C 2- O 4 2.04 1.11 0.042 5. LP ( 1) O 3 34. RY ( 1) C 2 7.05 1.26 0.084 5. LP ( 1) O 3 35. RY ( 2) C 2 2.57 1.47 0.055 5. LP ( 1) O 3 37. RY ( 4) C 2 0.68 3.24 0.042 6. LP ( 2) O 3 17. BD*( 1) C 1- C 2 20.93 0.54 0.095 6. LP ( 2) O 3 18. BD*( 1) C 1- H 5 1.35 0.62 0.026 6. LP ( 2) O 3 22. BD*( 1) C 2- O 4 20.21 0.79 0.113 6. LP ( 2) O 3 35. RY ( 2) C 2 1.19 1.16 0.033 6. LP ( 2) O 3 37. RY ( 4) C 2 0.76 2.93 0.042 6. LP ( 2) O 3 38. RY ( 5) C 2 0.79 2.63 0.041 7. LP ( 3) O 3 23. BD*( 2) C 2- O 4 117.76 0.24 0.149 7. LP ( 3) O 3 36. RY ( 3) C 2 3.37 2.43 0.081 7. LP ( 3) O 3 42. RY ( 9) C 2 0.89 1.98 0.037 7. LP ( 3) O 3 45. RY ( 2) O 3 0.71 1.25 0.027 7. LP ( 3) O 3 50. RY ( 7) O 3 0.58 2.16 0.032 8. LP ( 1) O 4 17. BD*( 1) C 1- C 2 1.27 0.86 0.029 8. LP ( 1) O 4 21. BD*( 1) C 2- O 3 2.07 1.11 0.043 8. LP ( 1) O 4 34. RY ( 1) C 2 7.15 1.26 0.085 8. LP ( 1) O 4 35. RY ( 2) C 2 2.78 1.47 0.057 8. LP ( 1) O 4 37. RY ( 4) C 2 0.63 3.24 0.040 9. LP ( 2) O 4 17. BD*( 1) C 1- C 2 21.28 0.54 0.096 9. LP ( 2) O 4 21. BD*( 1) C 2- O 3 20.36 0.80 0.114 9. LP ( 2) O 4 34. RY ( 1) C 2 0.51 0.95 0.020 9. LP ( 2) O 4 35. RY ( 2) C 2 1.10 1.16 0.032 9. LP ( 2) O 4 37. RY ( 4) C 2 0.79 2.93 0.043 9. LP ( 2) O 4 38. RY ( 5) C 2 0.73 2.63 0.039 10. BD ( 1) C 1- C 2 17. BD*( 1) C 1- C 2 0.63 0.86 0.021 10. BD ( 1) C 1- C 2 44. RY ( 1) O 3 0.88 1.89 0.036 10. BD ( 1) C 1- C 2 55. RY ( 2) O 4 0.91 1.73 0.035 11. BD ( 1) C 1- H 5 21. BD*( 1) C 2- O 3 2.41 1.09 0.046 11. BD ( 1) C 1- H 5 22. BD*( 1) C 2- O 4 0.61 1.09 0.023 11. BD ( 1) C 1- H 5 34. RY ( 1) C 2 0.55 1.24 0.023 12. BD ( 1) C 1- H 6 22. BD*( 1) C 2- O 4 1.00 1.09 0.029 12. BD ( 1) C 1- H 6 23. BD*( 2) C 2- O 4 3.44 0.54 0.038 12. BD ( 1) C 1- H 6 39. RY ( 6) C 2 0.62 1.27 0.025 13. BD ( 1) C 1- H 7 22. BD*( 1) C 2- O 4 1.00 1.09 0.029 13. BD ( 1) C 1- H 7 23. BD*( 2) C 2- O 4 3.44 0.54 0.038 13. BD ( 1) C 1- H 7 39. RY ( 6) C 2 0.62 1.27 0.025 14. BD ( 1) C 2- O 3 18. BD*( 1) C 1- H 5 0.61 1.22 0.024 16. BD ( 2) C 2- O 4 19. BD*( 1) C 1- H 6 1.28 0.71 0.027 16. BD ( 2) C 2- O 4 20. BD*( 1) C 1- H 7 1.28 0.71 0.027 16. BD ( 2) C 2- O 4 23. BD*( 2) C 2- O 4 2.49 0.35 0.026 16. BD ( 2) C 2- O 4 45. RY ( 2) O 3 0.80 1.37 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H3O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -9.98107 2. CR ( 1) C 2 2.00000 -10.04013 3. CR ( 1) O 3 2.00000 -18.84427 4. CR ( 1) O 4 2.00000 -18.84702 5. LP ( 1) O 3 1.97787 -0.29541 34(v),35(v),22(v),17(v) 37(v) 6. LP ( 2) O 3 1.88180 0.01820 17(v),22(v),18(r),35(v) 38(v),37(v) 7. LP ( 3) O 3 1.59897 0.02267 23(v),36(v),42(v),45(g) 50(g) 8. LP ( 1) O 4 1.97716 -0.29661 34(v),35(v),21(v),17(v) 37(v) 9. LP ( 2) O 4 1.88647 0.01626 17(v),21(v),35(v),37(v) 38(v),34(v) 10. BD ( 1) C 1- C 2 1.99566 -0.29729 55(v),44(v),17(g) 11. BD ( 1) C 1- H 5 1.99418 -0.27741 21(v),22(v),34(v) 12. BD ( 1) C 1- H 6 1.98798 -0.27876 23(v),22(v),39(v) 13. BD ( 1) C 1- H 7 1.98798 -0.27876 23(v),22(v),39(v) 14. BD ( 1) C 2- O 3 1.99760 -0.59030 18(v) 15. BD ( 1) C 2- O 4 1.99793 -0.59332 16. BD ( 2) C 2- O 4 1.98966 -0.09220 23(g),19(v),20(v),45(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) C 1- C 2 0.11014 0.55978 18. BD*( 1) C 1- H 5 0.01074 0.63417 19. BD*( 1) C 1- H 6 0.00728 0.61961 20. BD*( 1) C 1- H 7 0.00728 0.61961 21. BD*( 1) C 2- O 3 0.05302 0.81187 22. BD*( 1) C 2- O 4 0.05406 0.81291 23. BD*( 2) C 2- O 4 0.41032 0.26070 24. RY ( 1) C 1 0.00247 0.88615 25. RY ( 2) C 1 0.00175 0.98361 26. RY ( 3) C 1 0.00044 2.22371 27. RY ( 4) C 1 0.00027 1.69569 28. RY ( 5) C 1 0.00019 1.38908 29. RY ( 6) C 1 0.00007 1.78113 30. RY ( 7) C 1 0.00003 2.48935 31. RY ( 8) C 1 0.00000 3.64226 32. RY ( 9) C 1 0.00000 2.04561 33. RY (10) C 1 0.00000 2.34455 34. RY ( 1) C 2 0.02727 0.96212 35. RY ( 2) C 2 0.01583 1.17624 36. RY ( 3) C 2 0.00562 2.45361 37. RY ( 4) C 2 0.00294 2.94790 38. RY ( 5) C 2 0.00256 2.64507 39. RY ( 6) C 2 0.00157 0.98878 40. RY ( 7) C 2 0.00010 3.06315 41. RY ( 8) C 2 0.00000 2.28508 42. RY ( 9) C 2 0.00000 2.00338 43. RY (10) C 2 0.00000 1.99191 44. RY ( 1) O 3 0.00117 1.59761 45. RY ( 2) O 3 0.00098 1.27361 46. RY ( 3) O 3 0.00070 2.00200 47. RY ( 4) O 3 0.00008 1.58086 48. RY ( 5) O 3 0.00002 2.42421 49. RY ( 6) O 3 0.00001 3.24898 50. RY ( 7) O 3 0.00001 2.17902 51. RY ( 8) O 3 0.00000 2.98318 52. RY ( 9) O 3 0.00000 2.18756 53. RY (10) O 3 0.00000 2.20344 54. RY ( 1) O 4 0.00110 1.26407 55. RY ( 2) O 4 0.00101 1.43074 56. RY ( 3) O 4 0.00061 2.21284 57. RY ( 4) O 4 0.00007 1.76809 58. RY ( 5) O 4 0.00002 2.85381 59. RY ( 6) O 4 0.00002 2.51329 60. RY ( 7) O 4 0.00000 2.18698 61. RY ( 8) O 4 0.00000 2.17616 62. RY ( 9) O 4 0.00000 3.04013 63. RY (10) O 4 0.00000 2.26792 64. RY ( 1) H 5 0.00316 0.82585 65. RY ( 1) H 6 0.00194 0.82915 66. RY ( 1) H 7 0.00194 0.82915 ------------------------------- Total Lewis 31.27324 ( 97.7289%) Valence non-Lewis 0.65283 ( 2.0401%) Rydberg non-Lewis 0.07393 ( 0.2310%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 3 3 4 2 END BOND S 1 2 S 1 5 S 1 6 S 1 7 S 2 3 D 2 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1145010 words of 99974777 available 10 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 21 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.18 kcal/mol for reference 1 Delocalization list threshold set to 1.18 kcal/mol for reference 2 Delocalization list threshold set to 2.82 kcal/mol for reference 3 Reference 1: rho*=0.72676, f(w)=0.93361 converged after 31 iterations Reference 2: rho*=0.73563, f(w)=0.93174 converged after 38 iterations Reference 3: rho*=1.13350, f(w)=0.94957 converged after 22 iterations Multi-ref( 3): D(W)=0.07041, F(W)=0.17989 converged after 211 iterations 1 reference structure has low weight (<35.0% of 32.5%); discarded Multi-ref( 2): D(W)=0.07041, F(W)=0.17989 converged after 213 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50204 0.72676 0.07555 0.93361 0.96055 0.96055 2 0.49796 0.73563 0.07755 0.93174 0.95582 0.95582 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. C 0 1 0 0 1 1 1 2. C 1 0 1 2 0 0 0 3. O 0 1 3 0 0 0 0 4. O 0 2 0 2 0 0 0 5. H 1 0 0 0 0 0 0 6. H 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 45.18 2*(3) 44.47 C 2- O 3, ( C 2- O 4), ( O 3), O 4 3 (2) 2.90 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 4 (2) 1.68 ( C 1- C 2), C 2- O 4, C 1, ( O 4) 5 (2) 1.51 C 2- O 3, C 2- O 3, ( C 2- O 4), ( C 2- O 4), ( O 3), ( O 3), O 4, O 4 6 (2) 1.47 ( C 2- O 3), C 2- O 4, O 3, ( O 4) 7 (2) 1.29 ( C 1- C 2), C 2- O 3, C 2- O 3, ( C 2- O 4), C 1, ( O 3), ( O 3), O 4 8 0.26 C 1- C 2, ( C 1- H 6), ( C 2- O 4), O 4 9 0.26 C 1- C 2, ( C 1- H 7), ( C 2- O 4), O 4 10 0.22 ( C 1- H 5), O 3- H 5, C 1, ( O 3) 11 0.21 C 1- O 3, ( C 1- H 5), ( O 3), H 5 12 0.21 ( C 1- H 5), C 2- O 3, ( C 2- O 4), O 3- H 5, C 1, ( O 3), ( O 3), O 4 13 0.21 C 1- O 3, ( C 1- H 5), C 2- O 3, ( C 2- O 4), ( O 3), ( O 3), O 4, H 5 14-17 0.15 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0629 0.9480 0.0042 0.0000 0.9910 0.9969 0.9969 c --- 0.8107 0.0000 0.0000 0.7905 0.7966 0.7966 i --- 0.1373 0.0042 0.0000 0.2005 0.2003 0.2003 2. C t 0.9480 0.0000 1.5189 1.5331 0.0000 0.0000 0.0000 c 0.8107 --- 0.8733 0.8801 0.0000 0.0000 0.0000 i 0.1373 --- 0.6456 0.6530 0.0000 0.0000 0.0000 3. O t 0.0042 1.5189 2.4726 0.0000 0.0043 0.0000 0.0000 c 0.0000 0.8733 --- 0.0000 0.0000 0.0000 0.0000 i 0.0042 0.6456 --- 0.0000 0.0043 0.0000 0.0000 4. O t 0.0000 1.5331 0.0000 2.4659 0.0000 0.0000 0.0000 c 0.0000 0.8801 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.6530 0.0000 --- 0.0000 0.0000 0.0000 5. H t 0.9910 0.0000 0.0043 0.0000 0.0042 0.0000 0.0000 c 0.7905 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2005 0.0000 0.0043 0.0000 --- 0.0000 0.0000 6. H t 0.9969 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 c 0.7966 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2003 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. H t 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 c 0.7966 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2003 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9371 3.1944 0.7427 2. C 4.0000 2.5641 1.4359 3. O 1.5274 0.8733 0.6541 4. O 1.5331 0.8801 0.6530 5. H 0.9953 0.7905 0.2048 6. H 0.9969 0.7966 0.2003 7. H 0.9969 0.7966 0.2003 $NRTSTR STR ! Wgt = 45.18% LONE 3 3 4 2 END BOND S 1 2 S 1 5 S 1 6 S 1 7 S 2 3 D 2 4 END END STR ! Wgt = 44.47% LONE 3 2 4 3 END BOND S 1 2 S 1 5 S 1 6 S 1 7 D 2 3 S 2 4 END END $END Maximum scratch memory used by NBO was 1438025 words (10.97 MB) Maximum scratch memory used by G09NBO was 30555 words (0.23 MB) Read Unf file /scratch/webmo-13362/379134/Gau-7765.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H3O2(-1) acetate NAtoms= 7 NBasis= 66 NBsUse= 66 ICharg= -1 Multip= 1 NE= 32 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 7 LenBuf= 4000 N= 7 0 0 0 0 Recovered energy= -228.497911082 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C2H3O2(1-)\BESSELMAN\21-May-20 19\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C2H3O2(-1) acetate\\-1,1\C\C,1,1.575582344\O,2,1.257690872,1,114.3 262304\O,2,1.256391934,1,115.8409313,3,180.,0\H,1,1.097672495,2,112.23 0181,3,180.,0\H,1,1.10017086,2,110.0742282,3,-58.42577873,0\H,1,1.1001 7086,2,110.0742282,3,58.42577873,0\\Version=EM64L-G09RevD.01\State=1-A '\HF=-228.4979111\RMSD=4.416e-09\Dipole=0.0044867,0.,-1.2531776\Quadru pole=-3.0047926,3.8742512,-0.8694587,0.,-0.0408547,0.\PG=CS [SG(C2H1O2 ),X(H2)]\\@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:35:57 2019.