Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385408/Gau-5854.inp" -scrdir="/scratch/webmo-1704971/385408/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5855. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------- CH2O2 s-trans formic acid ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.35203 B2 0.96674 B3 1.19093 B4 1.10397 A1 109.91051 A2 122.49574 A3 113.57119 D1 180. D2 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.352033 3 1 0 0.908952 0.000000 1.681258 4 8 0 -1.004469 0.000000 -0.639812 5 1 0 1.011862 0.000000 -0.441466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.352033 0.000000 3 H 1.911236 0.966739 0.000000 4 O 1.190932 2.230786 3.008080 0.000000 5 H 1.103973 2.059248 2.125217 2.026063 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.385326 0.000000 2 8 0 -0.894005 -0.628946 0.000000 3 1 0 -1.793579 -0.274898 0.000000 4 8 0 1.176599 0.201116 0.000000 5 1 0 -0.467171 1.385580 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 87.2269394 11.6914096 10.3095723 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.0149673192 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 93 RedAO= T EigKep= 1.07D-03 NBF= 67 26 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 67 26 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=24325214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -189.825034571 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19579 -19.13543 -10.32203 -1.12807 -1.05189 Alpha occ. eigenvalues -- -0.65560 -0.59731 -0.47504 -0.46465 -0.42022 Alpha occ. eigenvalues -- -0.34880 -0.30550 Alpha virt. eigenvalues -- -0.02447 -0.02047 0.02779 0.04401 0.05572 Alpha virt. eigenvalues -- 0.11398 0.13940 0.15126 0.18269 0.20344 Alpha virt. eigenvalues -- 0.21968 0.23535 0.25022 0.26561 0.28910 Alpha virt. eigenvalues -- 0.30739 0.39364 0.46395 0.48837 0.49337 Alpha virt. eigenvalues -- 0.61475 0.64438 0.66617 0.78061 0.79203 Alpha virt. eigenvalues -- 0.88712 0.95360 0.98658 1.00218 1.03981 Alpha virt. eigenvalues -- 1.07732 1.07885 1.18234 1.22246 1.29873 Alpha virt. eigenvalues -- 1.38153 1.44696 1.47015 1.52607 1.68509 Alpha virt. eigenvalues -- 1.71001 1.74739 1.88338 1.93510 1.94729 Alpha virt. eigenvalues -- 2.13556 2.16652 2.17079 2.37302 2.45485 Alpha virt. eigenvalues -- 2.57768 2.65628 2.72933 2.73968 2.92713 Alpha virt. eigenvalues -- 3.20602 3.21631 3.29320 3.36395 3.48205 Alpha virt. eigenvalues -- 3.73219 3.91091 4.91395 5.00486 5.07354 Alpha virt. eigenvalues -- 5.31934 5.73842 6.05894 6.74044 6.75840 Alpha virt. eigenvalues -- 6.82252 6.91443 6.94471 7.00897 7.05204 Alpha virt. eigenvalues -- 7.17846 7.23082 7.33633 24.04671 49.85843 Alpha virt. eigenvalues -- 49.92200 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19579 -19.13543 -10.32203 -1.12807 -1.05189 1 1 C 1S 0.00003 -0.00000 0.56306 -0.06552 -0.03171 2 2S -0.00013 0.00001 0.46300 -0.09965 -0.04783 3 2PX -0.00009 0.00030 -0.00045 0.01403 0.11574 4 2PY -0.00007 -0.00003 -0.00067 -0.04202 0.01267 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00059 0.00069 0.02136 0.26074 0.12738 7 3PX -0.00029 -0.00050 0.00406 0.00729 0.13794 8 3PY -0.00072 -0.00002 -0.00075 -0.05510 0.01662 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.01046 0.00878 0.00718 -0.00071 0.02113 11 4PX 0.00021 0.00289 0.00485 -0.01107 0.01651 12 4PY -0.00358 -0.00274 -0.00264 0.01916 0.00748 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00101 -0.00123 -0.00110 0.01644 0.00038 15 5PX 0.00077 -0.00090 0.00076 -0.00384 0.01314 16 5PY 0.00059 -0.00018 -0.00106 -0.00350 0.00446 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00006 0.00024 -0.00120 -0.01255 -0.00464 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00002 -0.00035 0.00084 0.00745 0.01362 22 6D-2 0.00000 0.00010 -0.00015 0.00633 -0.01167 23 7D 0 -0.00130 -0.00090 -0.00263 -0.00030 -0.00189 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00039 -0.00087 0.00150 0.00909 0.00852 27 7D-2 -0.00027 0.00015 -0.00101 0.01084 -0.01585 28 2 O 1S 0.55131 0.00002 -0.00004 -0.09095 0.06831 29 2S 0.46973 0.00001 -0.00014 -0.14553 0.10955 30 2PX -0.00028 0.00003 0.00017 0.00391 0.01909 31 2PY 0.00122 0.00005 0.00022 0.04369 -0.02825 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01383 0.00023 0.00154 0.42006 -0.31866 34 3PX -0.00019 -0.00005 -0.00002 0.00896 0.02596 35 3PY 0.00006 -0.00021 -0.00017 0.07043 -0.04490 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.01076 -0.00254 -0.00558 0.30185 -0.22025 38 4PX -0.00312 -0.00196 -0.00254 0.02222 0.00723 39 4PY -0.00216 -0.00044 -0.00303 0.03563 -0.02100 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00191 -0.00180 0.00131 -0.00576 0.02294 42 5PX 0.00054 -0.00007 -0.00000 -0.00560 0.00498 43 5PY -0.00025 -0.00038 0.00167 0.00142 0.00508 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00022 0.00001 -0.00022 -0.00349 0.00212 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00004 0.00005 -0.00007 0.00097 -0.00053 49 6D-2 0.00014 0.00005 0.00027 0.00147 0.00029 50 7D 0 0.00034 0.00008 0.00116 -0.00724 0.00513 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00035 -0.00025 0.00026 -0.00073 0.00245 54 7D-2 -0.00081 -0.00030 -0.00132 0.00715 -0.00248 55 3 H 1S -0.00001 -0.00005 -0.00004 0.06757 -0.06279 56 2S -0.00113 -0.00017 0.00029 0.05754 -0.05761 57 3S 0.00065 0.00042 -0.00035 -0.00986 0.00280 58 4PX -0.00100 0.00007 0.00024 0.01968 -0.01772 59 4PY 0.00050 0.00010 0.00012 -0.00540 0.00478 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 O 1S -0.00002 0.55129 -0.00011 -0.05605 -0.09203 62 2S -0.00003 0.46976 -0.00014 -0.08949 -0.14739 63 2PX -0.00005 -0.00124 -0.00072 -0.04668 -0.06514 64 2PY 0.00001 0.00016 0.00010 0.00303 0.01340 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00017 0.01380 0.00161 0.25603 0.42604 67 3PX 0.00019 -0.00041 0.00207 -0.06939 -0.09472 68 3PY -0.00006 0.00004 -0.00026 0.00441 0.01993 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4S -0.00366 -0.01141 -0.01541 0.18400 0.28004 71 4PX 0.00179 0.00284 0.00869 -0.03657 -0.03287 72 4PY 0.00061 0.00008 -0.00095 -0.00533 0.01197 73 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5S -0.00311 0.00131 -0.00151 0.00958 -0.02609 75 5PX 0.00109 0.00060 -0.00116 -0.00594 0.00212 76 5PY 0.00005 0.00004 0.00054 0.00036 -0.00249 77 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 6D 0 -0.00000 -0.00017 -0.00017 -0.00239 -0.00322 79 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+2 0.00002 0.00025 0.00021 0.00427 0.00624 82 6D-2 0.00003 -0.00005 -0.00004 -0.00089 -0.00228 83 7D 0 0.00008 0.00034 0.00173 -0.00310 -0.00449 84 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 7D+2 -0.00016 -0.00027 -0.00248 0.00798 0.00857 87 7D-2 -0.00020 -0.00006 0.00065 0.00053 -0.00499 88 5 H 1S -0.00002 -0.00009 0.00028 0.01819 0.00458 89 2S -0.00123 -0.00124 -0.00400 0.02935 -0.00058 90 3S 0.00095 0.00134 0.00326 -0.01498 -0.00037 91 4PX 0.00018 -0.00053 -0.00067 0.00218 0.00348 92 4PY 0.00040 0.00022 0.00176 -0.00557 0.00125 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O 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0.00000 0.00000 92 4PY 0.00003 0.00000 -0.00000 -0.00000 0.00000 93 4PZ 0.00000 0.00002 -0.00000 0.00000 0.00000 81 82 83 84 85 81 6D+2 0.00032 82 6D-2 0.00000 0.00014 83 7D 0 -0.00000 -0.00000 0.00020 84 7D+1 0.00000 -0.00000 -0.00000 0.00241 85 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00006 86 7D+2 0.00020 -0.00000 0.00000 0.00000 0.00000 87 7D-2 0.00000 0.00019 -0.00000 -0.00000 0.00000 88 5 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 89 2S -0.00000 0.00000 -0.00001 -0.00000 0.00000 90 3S -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 91 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 92 4PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 93 4PZ -0.00000 0.00000 -0.00000 0.00001 0.00000 86 87 88 89 90 86 7D+2 0.00076 87 7D-2 -0.00000 0.00143 88 5 H 1S -0.00001 0.00002 0.08197 89 2S -0.00005 0.00014 0.08278 0.16845 90 3S -0.00001 -0.00017 0.01707 0.05409 0.05059 91 4PX 0.00000 0.00003 0.00000 0.00000 0.00000 92 4PY -0.00001 0.00001 0.00000 0.00000 0.00000 93 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 91 4PX 0.00035 92 4PY -0.00000 0.00155 93 4PZ 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.10365 2 2S 0.88482 3 2PX 0.24969 4 2PY 0.22000 5 2PZ 0.15599 6 3S 0.78263 7 3PX 0.46308 8 3PY 0.47467 9 3PZ 0.36729 10 4S 0.24668 11 4PX 0.05140 12 4PY 0.10980 13 4PZ 0.22161 14 5S 0.03618 15 5PX 0.02082 16 5PY 0.01465 17 5PZ 0.02080 18 6D 0 0.00357 19 6D+1 0.00857 20 6D-1 0.00179 21 6D+2 0.01245 22 6D-2 0.02085 23 7D 0 -0.00020 24 7D+1 0.04950 25 7D-1 0.00739 26 7D+2 0.05222 27 7D-2 0.09518 28 2 O 1S 1.08391 29 2S 0.90915 30 2PX 0.27538 31 2PY 0.33707 32 2PZ 0.36367 33 3S 1.01007 34 3PX 0.60795 35 3PY 0.70710 36 3PZ 0.74516 37 4S 0.80514 38 4PX 0.35310 39 4PY 0.45199 40 4PZ 0.60768 41 5S -0.03006 42 5PX -0.00550 43 5PY 0.00817 44 5PZ 0.04384 45 6D 0 0.00045 46 6D+1 0.00005 47 6D-1 0.00027 48 6D+2 0.00054 49 6D-2 0.00123 50 7D 0 0.00273 51 7D+1 0.00154 52 7D-1 0.00569 53 7D+2 0.00494 54 7D-2 0.00981 55 3 H 1S 0.26757 56 2S 0.35928 57 3S 0.04711 58 4PX 0.03010 59 4PY 0.01370 60 4PZ 0.01848 61 4 O 1S 1.08394 62 2S 0.90914 63 2PX 0.31471 64 2PY 0.37765 65 2PZ 0.27789 66 3S 1.02176 67 3PX 0.65664 68 3PY 0.76592 69 3PZ 0.59271 70 4S 0.86462 71 4PX 0.32276 72 4PY 0.55841 73 4PZ 0.47623 74 5S 0.05441 75 5PX 0.01073 76 5PY 0.04636 77 5PZ 0.01573 78 6D 0 0.00055 79 6D+1 0.00081 80 6D-1 0.00002 81 6D+2 0.00165 82 6D-2 0.00074 83 7D 0 0.00152 84 7D+1 0.01392 85 7D-1 0.00037 86 7D+2 0.00554 87 7D-2 0.00749 88 5 H 1S 0.27677 89 2S 0.50154 90 3S 0.10382 91 4PX 0.00467 92 4PY 0.01558 93 4PZ 0.00299 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.531851 0.216606 0.019815 0.465065 0.441747 2 O 0.216606 7.993382 0.217754 -0.030341 -0.096330 3 H 0.019815 0.217754 0.494396 -0.000713 0.004983 4 O 0.465065 -0.030341 -0.000713 8.004237 -0.056015 5 H 0.441747 -0.096330 0.004983 -0.056015 0.610991 Mulliken charges: 1 1 C 0.324915 2 O -0.301071 3 H 0.263765 4 O -0.382233 5 H 0.094624 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.419539 2 O -0.037306 4 O -0.382233 Electronic spatial extent (au): = 135.2650 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6750 Y= 1.5991 Z= 0.0000 Tot= 4.0078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9889 YY= -17.6742 ZZ= -17.2480 XY= -1.2586 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9815 YY= -0.7038 ZZ= -0.2777 XY= -1.2586 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7237 YYY= 1.2137 ZZZ= 0.0000 XYY= -0.5015 XXY= -1.6180 XXZ= 0.0000 XZZ= -0.0026 YZZ= -0.1634 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.7114 YYYY= -42.9700 ZZZZ= -15.3402 XXXY= -11.3414 XXXZ= 0.0000 YYYX= -14.1997 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -24.9167 XXZZ= -19.3960 YYZZ= -10.3002 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -4.4343 N-N= 7.001496731923D+01 E-N=-5.871357660828D+02 KE= 1.892175676518D+02 Symmetry A' KE= 1.808596731861D+02 Symmetry A" KE= 8.357894465728D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.195793 29.129181 2 O -19.135431 29.128735 3 O -10.322029 15.957712 4 O -1.128066 2.588832 5 O -1.051891 2.855320 6 O -0.655603 2.137053 7 O -0.597307 1.498546 8 O -0.475042 2.531780 9 O -0.464649 1.791408 10 O -0.420223 2.284591 11 O -0.348800 2.387539 12 O -0.305503 2.318086 13 V -0.024468 1.948202 14 V -0.020470 0.580620 15 V 0.027785 0.438622 16 V 0.044008 0.307779 17 V 0.055721 0.315463 18 V 0.113982 0.639627 19 V 0.139405 0.838133 20 V 0.151262 0.488429 21 V 0.182685 0.566760 22 V 0.203441 0.565933 23 V 0.219676 0.571234 24 V 0.235348 0.687113 25 V 0.250217 1.390977 26 V 0.265610 0.612527 27 V 0.289100 0.867976 28 V 0.307392 1.905826 29 V 0.393636 1.668149 30 V 0.463951 1.348628 31 V 0.488368 1.608670 32 V 0.493366 1.420422 33 V 0.614749 1.553580 34 V 0.644378 2.295266 35 V 0.666171 1.279276 36 V 0.780607 2.320744 37 V 0.792030 1.503710 38 V 0.887115 2.104874 39 V 0.953603 1.907581 40 V 0.986578 1.854015 41 V 1.002177 2.681214 42 V 1.039806 2.055882 43 V 1.077325 2.679225 44 V 1.078854 2.453902 45 V 1.182339 2.962926 46 V 1.222461 2.043002 47 V 1.298729 2.918020 48 V 1.381534 3.688984 49 V 1.446963 2.256511 50 V 1.470150 2.934116 51 V 1.526071 3.574252 52 V 1.685092 2.887479 53 V 1.710010 2.855906 54 V 1.747391 2.746586 55 V 1.883377 2.832980 56 V 1.935098 3.169680 57 V 1.947291 2.830298 58 V 2.135558 3.024286 59 V 2.166521 3.503945 60 V 2.170794 4.003854 61 V 2.373018 3.480277 62 V 2.454849 3.860162 63 V 2.577679 3.978878 64 V 2.656276 4.395108 65 V 2.729330 4.344857 66 V 2.739683 6.150279 67 V 2.927126 4.759862 68 V 3.206016 4.999215 69 V 3.216306 6.218202 70 V 3.293196 5.165924 71 V 3.363953 5.970694 72 V 3.482045 6.304316 73 V 3.732195 6.858682 74 V 3.910905 6.517775 75 V 4.913949 11.760122 76 V 5.004860 11.767754 77 V 5.073542 11.797429 78 V 5.319338 11.881619 79 V 5.738422 12.223830 80 V 6.058944 12.239083 81 V 6.740440 10.181608 82 V 6.758399 10.231232 83 V 6.822520 10.268975 84 V 6.914432 10.377141 85 V 6.944713 10.446650 86 V 7.008973 10.441168 87 V 7.052038 10.515595 88 V 7.178464 10.657152 89 V 7.230823 10.785378 90 V 7.336329 10.763830 91 V 24.046706 60.469626 92 V 49.858431 123.707807 93 V 49.921997 123.704527 Total kinetic energy from orbitals= 1.892175676518D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: CH2O2 s-trans formic acid Storage needed: 26439 in NPA, 34927 in NBO (********** available) GSVD: LWork= 3039 too small for GESVD, short by 7722 words or 7722 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99965 -10.21309 2 C 1 S Val( 2S) 0.85949 -0.21431 3 C 1 S Ryd( 3S) 0.01240 0.59228 4 C 1 S Ryd( 4S) 0.00006 1.79784 5 C 1 S Ryd( 5S) 0.00005 21.66269 6 C 1 px Val( 2p) 0.78225 -0.04115 7 C 1 px Ryd( 4p) 0.01280 1.10967 8 C 1 px Ryd( 3p) 0.00094 0.75006 9 C 1 px Ryd( 5p) 0.00015 1.93453 10 C 1 py Val( 2p) 0.91183 -0.08644 11 C 1 py Ryd( 4p) 0.00472 1.26879 12 C 1 py Ryd( 3p) 0.00058 0.78930 13 C 1 py Ryd( 5p) 0.00025 1.84107 14 C 1 pz Val( 2p) 0.74227 -0.15542 15 C 1 pz Ryd( 4p) 0.00152 0.80142 16 C 1 pz Ryd( 3p) 0.00039 0.61037 17 C 1 pz Ryd( 5p) 0.00013 1.85424 18 C 1 dxy Ryd( 4d) 0.00298 3.39062 19 C 1 dxy Ryd( 3d) 0.00006 2.75717 20 C 1 dxz Ryd( 4d) 0.00185 2.70905 21 C 1 dxz Ryd( 3d) 0.00013 2.15661 22 C 1 dyz Ryd( 4d) 0.00039 2.48467 23 C 1 dyz Ryd( 3d) 0.00004 2.08447 24 C 1 dx2y2 Ryd( 4d) 0.00145 3.35375 25 C 1 dx2y2 Ryd( 3d) 0.00023 2.85209 26 C 1 dz2 Ryd( 4d) 0.00035 2.81471 27 C 1 dz2 Ryd( 3d) 0.00021 2.42689 28 O 2 S Cor( 1S) 1.99975 -18.99339 29 O 2 S Val( 2S) 1.69222 -0.96453 30 O 2 S Ryd( 3S) 0.00228 0.41557 31 O 2 S Ryd( 4S) 0.00035 1.84858 32 O 2 S Ryd( 5S) 0.00000 49.51224 33 O 2 px Val( 2p) 1.43956 -0.34128 34 O 2 px Ryd( 3p) 0.00221 0.67635 35 O 2 px Ryd( 4p) 0.00005 2.01597 36 O 2 px Ryd( 5p) 0.00006 4.32508 37 O 2 py Val( 2p) 1.70690 -0.37103 38 O 2 py Ryd( 3p) 0.00091 0.64678 39 O 2 py Ryd( 4p) 0.00029 1.84420 40 O 2 py Ryd( 5p) 0.00007 3.97576 41 O 2 pz Val( 2p) 1.81818 -0.36056 42 O 2 pz Ryd( 3p) 0.00159 0.45297 43 O 2 pz Ryd( 4p) 0.00002 1.70274 44 O 2 pz Ryd( 5p) 0.00001 3.95309 45 O 2 dxy Ryd( 3d) 0.00687 1.97945 46 O 2 dxy Ryd( 4d) 0.00003 6.99856 47 O 2 dxz Ryd( 3d) 0.00014 1.37234 48 O 2 dxz Ryd( 4d) 0.00001 6.70375 49 O 2 dyz Ryd( 3d) 0.00492 1.44300 50 O 2 dyz Ryd( 4d) 0.00004 6.72346 51 O 2 dx2y2 Ryd( 3d) 0.00352 1.70116 52 O 2 dx2y2 Ryd( 4d) 0.00009 6.87589 53 O 2 dz2 Ryd( 3d) 0.00356 1.65883 54 O 2 dz2 Ryd( 4d) 0.00000 6.81254 55 H 3 S Val( 1S) 0.51834 0.05435 56 H 3 S Ryd( 2S) 0.00095 0.53345 57 H 3 S Ryd( 3S) 0.00027 2.11086 58 H 3 px Ryd( 2p) 0.00042 2.73258 59 H 3 py Ryd( 2p) 0.00042 2.07470 60 H 3 pz Ryd( 2p) 0.00075 1.85342 61 O 4 S Cor( 1S) 1.99973 -18.86862 62 O 4 S Val( 2S) 1.70660 -0.91768 63 O 4 S Ryd( 3S) 0.00285 0.92274 64 O 4 S Ryd( 4S) 0.00021 1.31647 65 O 4 S Ryd( 5S) 0.00000 49.65054 66 O 4 px Val( 2p) 1.57673 -0.32251 67 O 4 px Ryd( 3p) 0.00089 0.81158 68 O 4 px Ryd( 4p) 0.00021 2.28946 69 O 4 px Ryd( 5p) 0.00011 4.13225 70 O 4 py Val( 2p) 1.81489 -0.28163 71 O 4 py Ryd( 3p) 0.00352 0.65357 72 O 4 py Ryd( 4p) 0.00002 1.88694 73 O 4 py Ryd( 5p) 0.00001 3.96357 74 O 4 pz Val( 2p) 1.42082 -0.27142 75 O 4 pz Ryd( 3p) 0.00081 0.56379 76 O 4 pz Ryd( 4p) 0.00000 1.83452 77 O 4 pz Ryd( 5p) 0.00001 3.88610 78 O 4 dxy Ryd( 3d) 0.00647 1.74474 79 O 4 dxy Ryd( 4d) 0.00011 6.93480 80 O 4 dxz Ryd( 3d) 0.00553 1.54600 81 O 4 dxz Ryd( 4d) 0.00004 6.83887 82 O 4 dyz Ryd( 3d) 0.00033 1.47959 83 O 4 dyz Ryd( 4d) 0.00001 6.71427 84 O 4 dx2y2 Ryd( 3d) 0.00780 2.00578 85 O 4 dx2y2 Ryd( 4d) 0.00004 6.97456 86 O 4 dz2 Ryd( 3d) 0.00232 1.67558 87 O 4 dz2 Ryd( 4d) 0.00001 6.82831 88 H 5 S Val( 1S) 0.90409 -0.07566 89 H 5 S Ryd( 2S) 0.00258 0.36018 90 H 5 S Ryd( 3S) 0.00014 2.14128 91 H 5 px Ryd( 2p) 0.00023 2.20769 92 H 5 py Ryd( 2p) 0.00084 2.62536 93 H 5 pz Ryd( 2p) 0.00009 1.64858 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom O 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.66286 1.99965 3.29583 0.04166 5.33714 O 2 -0.68365 1.99975 6.65687 0.02703 8.68365 H 3 0.47885 0.00000 0.51834 0.00282 0.52115 O 4 -0.55009 1.99973 6.51903 0.03132 8.55009 H 5 0.09204 0.00000 0.90409 0.00388 0.90796 ======================================================================= * Total * -0.00000 5.99913 17.89416 0.10671 24.00000 Natural Population -------------------------------------------------------- Core 5.99913 ( 99.9855% of 6) Valence 17.89416 ( 99.4120% of 18) Natural Minimal Basis 23.89329 ( 99.5554% of 24) Natural Rydberg Basis 0.10671 ( 0.4446% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.86)2p( 2.44)3S( 0.01)4p( 0.02)4d( 0.01) O 2 [core]2S( 1.69)2p( 4.96)3d( 0.02) H 3 1S( 0.52) O 4 [core]2S( 1.71)2p( 4.81)3p( 0.01)3d( 0.02) H 5 1S( 0.90) 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 23.26973 0.73027 3 6 0 3 3 2 0.17 2(2) 1.90 22.39875 1.60125 3 7 0 2 2 2 1.04 3(3) 1.90 22.87181 1.12819 3 6 0 3 3 2 0.17 4(4) 1.90 22.39875 1.60125 3 7 0 2 2 2 1.04 5(5) 1.90 22.87181 1.12819 3 6 0 3 3 2 0.17 6(6) 1.90 22.39875 1.60125 3 7 0 2 2 2 1.04 7(7) 1.90 22.87181 1.12819 3 6 0 3 3 2 0.17 8(8) 1.90 22.39875 1.60125 3 7 0 2 2 2 1.04 9(9) 1.90 22.87181 1.12819 3 6 0 3 3 2 0.17 10(1) 1.80 23.59200 0.40800 3 5 0 4 0 1 0.17 11(2) 1.80 23.59200 0.40800 3 5 0 4 0 1 0.17 12(1) 1.70 23.59200 0.40800 3 5 0 4 0 1 0.17 13(2) 1.70 23.59200 0.40800 3 5 0 4 0 1 0.17 14(1) 1.60 23.59200 0.40800 3 5 0 4 0 1 0.17 15(2) 1.60 23.59200 0.40800 3 5 0 4 0 1 0.17 16(1) 1.50 23.59200 0.40800 3 5 0 4 0 1 0.17 17(2) 1.50 23.59200 0.40800 3 5 0 4 0 1 0.17 18(1) 1.80 23.59200 0.40800 3 5 0 4 0 1 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99913 ( 99.985% of 6) Valence Lewis 17.59288 ( 97.738% of 18) ================== ============================ Total Lewis 23.59200 ( 98.300% of 24) ----------------------------------------------------- Valence non-Lewis 0.36432 ( 1.518% of 24) Rydberg non-Lewis 0.04367 ( 0.182% of 24) ================== ============================ Total non-Lewis 0.40800 ( 1.700% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99654) BD ( 1) C 1 - O 2 ( 31.66%) 0.5626* C 1 s( 29.30%)p 2.41( 70.56%)d 0.00( 0.14%) -0.0000 0.5395 0.0449 -0.0011 -0.0020 -0.5332 0.0289 0.0039 -0.0011 -0.6469 0.0416 0.0082 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0326 0.0069 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.0029 -0.0152 -0.0048 ( 68.34%) 0.8267* O 2 s( 32.08%)p 2.11( 67.58%)d 0.01( 0.34%) -0.0000 0.5661 -0.0177 -0.0037 -0.0000 0.5312 -0.0128 -0.0024 0.0008 0.6271 -0.0053 -0.0101 0.0015 0.0000 0.0000 0.0000 0.0000 0.0422 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0224 -0.0012 -0.0335 -0.0007 2. (1.99891) BD ( 1) C 1 - O 4 ( 31.33%) 0.5597* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0420 0.0199 -0.0136 0.0000 0.0000 0.0389 0.0002 -0.0027 -0.0081 0.0000 0.0000 0.0000 0.0000 ( 68.67%) 0.8287* O 4 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 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 0.9980 -0.0078 -0.0006 -0.0028 0.0000 0.0000 -0.0607 -0.0016 0.0119 -0.0005 0.0000 0.0000 0.0000 0.0000 3. (1.99799) BD ( 2) C 1 - O 4 ( 34.98%) 0.5914* C 1 s( 36.39%)p 1.74( 63.49%)d 0.00( 0.12%) -0.0000 0.5995 0.0675 -0.0008 -0.0022 0.7812 -0.0664 -0.0017 0.0012 -0.1423 0.0050 0.0059 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0265 0.0100 -0.0131 -0.0077 ( 65.02%) 0.8064* O 4 s( 40.83%)p 1.43( 58.55%)d 0.02( 0.62%) 0.0000 0.6381 -0.0329 0.0014 -0.0002 -0.7550 0.0186 0.0025 0.0008 0.1229 -0.0022 0.0012 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0663 0.0034 -0.0369 -0.0023 4. (1.99070) BD ( 1) C 1 - H 5 ( 56.63%) 0.7525* C 1 s( 35.00%)p 1.85( 64.92%)d 0.00( 0.08%) -0.0000 0.5882 -0.0638 0.0005 0.0023 -0.3123 -0.0233 0.0064 0.0033 0.7420 0.0110 -0.0179 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0059 -0.0024 -0.0030 ( 43.37%) 0.6586* H 5 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0107 0.0000 0.0066 -0.0264 0.0000 5. (1.98847) BD ( 1) O 2 - H 3 ( 74.20%) 0.8614* O 2 s( 21.48%)p 3.64( 78.14%)d 0.02( 0.38%) 0.0002 -0.4634 -0.0032 0.0090 0.0001 0.8342 -0.0278 0.0006 -0.0019 -0.2908 -0.0130 0.0033 0.0003 0.0000 0.0000 0.0000 0.0000 0.0502 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0043 0.0340 -0.0005 ( 25.80%) 0.5079* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0030 -0.0016 -0.0210 0.0113 0.0000 6. (1.99965) 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 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 7. (1.99975) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 8. (1.99973) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 9. (1.98184) LP ( 1) O 2 s( 46.37%)p 1.15( 53.47%)d 0.00( 0.15%) -0.0000 0.6809 0.0118 0.0061 0.0001 0.1261 0.0038 0.0027 -0.0018 -0.7203 -0.0038 -0.0040 -0.0035 -0.0000 -0.0000 -0.0000 -0.0000 0.0160 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0338 -0.0016 0.0118 0.0005 10. (1.82389) LP ( 2) O 2 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 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 0.9984 0.0195 0.0029 -0.0015 0.0000 0.0000 -0.0073 0.0010 0.0518 -0.0021 0.0000 0.0000 0.0000 0.0000 11. (1.98631) LP ( 1) O 4 s( 59.21%)p 0.69( 40.70%)d 0.00( 0.09%) -0.0004 0.7693 0.0178 -0.0008 0.0001 0.6276 -0.0059 0.0002 0.0067 -0.1139 0.0015 -0.0005 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0076 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0237 -0.0009 0.0162 0.0010 12. (1.82824) LP ( 2) O 4 s( 0.02%)p99.99( 99.62%)d16.11( 0.35%) -0.0002 0.0089 -0.0089 -0.0078 -0.0000 0.1678 0.0067 -0.0047 0.0004 0.9837 0.0160 0.0025 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0556 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0212 0.0015 0.0001 0.0004 13. (0.01180) RY*( 1) C 1 s( 17.80%)p 4.47( 79.55%)d 0.15( 2.65%) 0.0000 -0.0451 0.4165 0.0430 0.0258 -0.0777 -0.8841 0.0446 -0.0593 0.0062 -0.0099 -0.0426 0.0192 -0.0000 -0.0000 -0.0000 -0.0000 -0.1508 0.0054 -0.0000 -0.0000 -0.0000 -0.0000 0.0461 -0.0170 0.0308 -0.0179 14. (0.00934) RY*( 2) C 1 s( 37.50%)p 0.94( 35.19%)d 0.73( 27.31%) 0.0000 -0.0261 0.6092 -0.0422 0.0376 -0.0019 0.2008 0.1727 0.0364 0.0898 0.5039 0.1179 0.0676 0.0000 0.0000 0.0000 0.0000 0.4817 -0.0055 0.0000 0.0000 0.0000 0.0000 0.1124 0.0770 -0.1161 0.0951 15. (0.00249) RY*( 3) C 1 s( 0.00%)p 1.00( 4.92%)d19.34( 95.08%) 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 -0.0285 -0.1188 -0.0986 -0.1565 0.0000 0.0000 0.8686 -0.2271 0.3738 -0.0716 0.0000 0.0000 0.0000 0.0000 16. (0.00242) RY*( 4) C 1 s( 2.77%)p23.41( 64.75%)d11.75( 32.48%) 0.0000 0.0200 0.1392 -0.0781 -0.0422 -0.0276 0.0224 -0.0111 -0.1581 0.0231 -0.7325 0.2541 0.1393 -0.0000 -0.0000 -0.0000 -0.0000 0.3940 0.0469 -0.0000 -0.0000 -0.0000 -0.0000 0.4035 0.0255 -0.0627 0.0077 17. (0.00129) RY*( 5) C 1 s( 3.71%)p14.33( 53.21%)d11.60( 43.08%) 0.0000 -0.0036 0.1691 -0.0874 0.0296 -0.0183 0.1333 -0.6661 0.0109 0.0131 0.1507 -0.1285 0.1753 0.0000 0.0000 0.0000 0.0000 -0.3297 0.0927 0.0000 0.0000 0.0000 0.0000 0.5071 -0.1748 -0.0696 0.1449 18. (0.00004) RY*( 6) C 1 s( 17.65%)p 3.34( 58.86%)d 1.33( 23.50%) 19. (0.00000) RY*( 7) C 1 s( 95.44%)p 0.01( 1.39%)d 0.03( 3.18%) 20. (0.00001) RY*( 8) C 1 s( 4.23%)p22.07( 93.33%)d 0.58( 2.44%) 21. (0.00000) RY*( 9) C 1 s( 0.05%)p99.99( 90.73%)d99.99( 9.22%) 22. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 98.21%)d 0.02( 1.79%) 23. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 98.79%)d 0.01( 1.21%) 24. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 97.03%)d 0.03( 2.97%) 25. (0.00000) RY*(13) C 1 s( 19.60%)p 2.32( 45.55%)d 1.78( 34.85%) 26. (0.00000) RY*(14) C 1 s( 0.12%)p 6.01( 0.71%)d99.99( 99.17%) 27. (0.00000) RY*(15) C 1 s( 0.76%)p87.80( 66.30%)d43.63( 32.95%) 28. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 29. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 30. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 31. (0.00000) RY*(19) C 1 s( 99.53%)p 0.00( 0.42%)d 0.00( 0.05%) 32. (0.00000) RY*(20) C 1 s( 0.01%)p 1.00( 2.29%)d42.59( 97.70%) 33. (0.00000) RY*(21) C 1 s( 0.05%)p84.97( 4.03%)d99.99( 95.92%) 34. (0.00001) RY*(22) C 1 s( 0.10%)p45.59( 4.71%)d99.99( 95.19%) 35. (0.00213) RY*( 1) O 2 s( 58.47%)p 0.48( 27.92%)d 0.23( 13.61%) -0.0000 -0.0058 0.7627 -0.0540 -0.0031 0.0253 0.2573 -0.1144 0.1291 0.0215 -0.3938 0.1009 0.1302 0.0000 0.0000 0.0000 0.0000 -0.1427 0.0342 0.0000 0.0000 0.0000 0.0000 0.2895 -0.1393 -0.1052 0.0158 36. (0.00128) RY*( 2) O 2 s( 18.64%)p 3.71( 69.10%)d 0.66( 12.26%) 0.0000 -0.0026 -0.2596 0.3449 -0.0073 -0.0060 0.6848 -0.0161 -0.1058 -0.0080 -0.4387 -0.1187 -0.0622 0.0000 0.0000 0.0000 0.0000 0.1417 -0.0359 0.0000 0.0000 0.0000 0.0000 -0.3037 -0.0854 0.0294 0.0290 37. (0.00102) RY*( 3) O 2 s( 0.00%)p 1.00( 89.55%)d 0.12( 10.45%) 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 -0.0287 0.9396 -0.0809 0.0720 0.0000 0.0000 -0.2030 -0.0833 0.1713 -0.1644 0.0000 0.0000 0.0000 0.0000 38. (0.00016) RY*( 4) O 2 s( 0.17%)p99.99( 55.58%)d99.99( 44.25%) -0.0000 0.0094 0.0371 -0.0039 0.0164 0.0625 0.4795 0.1375 0.0295 0.0006 0.5048 0.2151 0.0321 0.0000 0.0000 0.0000 0.0000 -0.6361 0.0432 0.0000 0.0000 0.0000 0.0000 -0.1216 0.1150 0.0874 -0.0197 39. (0.00004) RY*( 5) O 2 s( 11.64%)p 7.20( 83.80%)d 0.39( 4.55%) 40. (0.00003) RY*( 6) O 2 s( 9.29%)p 4.14( 38.41%)d 5.63( 52.30%) 41. (0.00002) RY*( 7) O 2 s( 0.44%)p42.55( 18.86%)d99.99( 80.70%) 42. (0.00000) RY*( 8) O 2 s( 86.38%)p 0.09( 7.79%)d 0.07( 5.83%) 43. (0.00000) RY*( 9) O 2 s( 3.23%)p28.94( 93.52%)d 1.00( 3.24%) 44. (0.00000) RY*(10) O 2 s( 0.22%)p99.99( 73.88%)d99.99( 25.91%) 45. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 46. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*(13) O 2 s( 10.96%)p 3.23( 35.35%)d 4.90( 53.69%) 48. (0.00000) RY*(14) O 2 s( 0.12%)p 3.80( 0.47%)d99.99( 99.40%) 49. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 4.41%)d21.69( 95.59%) 50. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 51. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 3.13%)d30.96( 96.87%) 52. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 2.49%)d39.20( 97.51%) 53. (0.00000) RY*(19) O 2 s( 0.46%)p99.99( 91.55%)d17.40( 7.99%) 54. (0.00000) RY*(20) O 2 s( 0.04%)p96.82( 4.12%)d99.99( 95.84%) 55. (0.00000) RY*(21) O 2 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 56. (0.00000) RY*(22) O 2 s( 0.08%)p 5.13( 0.40%)d99.99( 99.53%) 57. (0.00102) RY*( 1) H 3 s( 92.09%)p 0.09( 7.91%) 0.0080 0.9594 0.0162 -0.1025 0.2620 0.0000 58. (0.00075) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 59. (0.00058) RY*( 3) H 3 s( 24.79%)p 3.03( 75.21%) -0.0063 -0.1183 0.4836 0.5910 0.6347 0.0000 60. (0.00019) RY*( 4) H 3 s( 74.50%)p 0.34( 25.50%) -0.0028 0.0966 0.8577 -0.1730 -0.4745 -0.0000 61. (0.00002) RY*( 5) H 3 s( 8.68%)p10.51( 91.32%) 62. (0.00400) RY*( 1) O 4 s( 10.99%)p 7.44( 81.81%)d 0.66( 7.20%) -0.0000 0.0043 0.3298 0.0336 -0.0028 -0.0087 -0.2322 0.1208 -0.0249 0.0341 -0.8647 -0.0057 -0.0038 -0.0000 -0.0000 -0.0000 -0.0000 0.2083 -0.1490 -0.0000 -0.0000 -0.0000 -0.0000 0.0409 -0.0639 -0.0234 0.0102 63. (0.00101) RY*( 2) O 4 s( 0.00%)p 1.00( 81.89%)d 0.22( 18.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.9014 0.0309 0.0733 0.0000 0.0000 -0.2385 0.1959 0.2788 -0.0901 0.0000 0.0000 0.0000 0.0000 64. (0.00042) RY*( 3) O 4 s( 63.23%)p 0.36( 22.83%)d 0.22( 13.94%) 0.0000 0.0158 0.7561 -0.2447 -0.0234 -0.0575 -0.0510 0.2997 -0.0489 0.0106 0.3347 -0.1226 0.0551 0.0000 0.0000 0.0000 0.0000 0.0922 0.0589 0.0000 0.0000 0.0000 0.0000 -0.2718 -0.0513 0.2245 0.0215 65. (0.00021) RY*( 4) O 4 s( 26.53%)p 1.45( 38.40%)d 1.32( 35.07%) -0.0000 -0.0172 0.1678 0.4862 -0.0223 0.0387 0.1915 0.5316 0.2171 -0.0056 0.0462 -0.1025 -0.0582 0.0000 0.0000 0.0000 0.0000 -0.2823 0.0649 0.0000 0.0000 0.0000 0.0000 0.5151 -0.0078 -0.0328 -0.0187 66. (0.00012) RY*( 5) O 4 s( 13.16%)p 4.81( 63.34%)d 1.79( 23.50%) 0.0000 0.0115 -0.1945 0.3060 -0.0020 -0.0333 -0.7632 0.1458 0.1247 -0.0094 0.0495 -0.0851 -0.0569 0.0000 0.0000 0.0000 0.0000 -0.2397 0.1611 0.0000 0.0000 0.0000 0.0000 -0.3066 0.0570 0.2321 -0.0215 67. (0.00001) RY*( 6) O 4 s( 3.92%)p24.26( 95.21%)d 0.22( 0.87%) 68. (0.00000) RY*( 7) O 4 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 69. (0.00000) RY*( 8) O 4 s( 0.96%)p99.99( 98.85%)d 0.20( 0.19%) 70. (0.00000) RY*( 9) O 4 s( 0.73%)p99.99( 99.18%)d 0.12( 0.08%) 71. (0.00000) RY*(10) O 4 s( 34.17%)p 1.65( 56.23%)d 0.28( 9.60%) 72. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 73. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 74. (0.00001) RY*(13) O 4 s( 8.99%)p 1.15( 10.37%)d 8.97( 80.64%) 75. (0.00000) RY*(14) O 4 s( 0.42%)p 9.72( 4.05%)d99.99( 95.53%) 76. (0.00000) RY*(15) O 4 s( 0.00%)p 1.00( 6.91%)d13.47( 93.09%) 77. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 3.95%)d24.30( 96.05%) 78. (0.00000) RY*(17) O 4 s( 0.00%)p 1.00( 7.07%)d13.14( 92.93%) 79. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 80. (0.00001) RY*(19) O 4 s( 34.40%)p 0.68( 23.24%)d 1.23( 42.36%) 81. (0.00000) RY*(20) O 4 s( 0.58%)p 0.52( 0.30%)d99.99( 99.12%) 82. (0.00000) RY*(21) O 4 s( 1.82%)p 3.97( 7.24%)d49.92( 90.94%) 83. (0.00000) RY*(22) O 4 s( 0.09%)p 0.25( 0.02%)d99.99( 99.89%) 84. (0.00282) RY*( 1) H 5 s( 94.99%)p 0.05( 5.01%) 0.0077 0.9746 -0.0008 -0.1696 -0.1461 0.0000 85. (0.00016) RY*( 2) H 5 s( 53.21%)p 0.88( 46.79%) -0.0007 0.1322 0.7174 0.6779 0.0913 0.0000 86. (0.00013) RY*( 3) H 5 s( 40.75%)p 1.45( 59.25%) -0.0128 -0.1757 0.6136 -0.5414 -0.5472 0.0000 87. (0.00009) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 88. (0.00004) RY*( 5) H 5 s( 11.12%)p 7.99( 88.88%) 89. (0.09964) BD*( 1) C 1 - O 2 ( 68.34%) 0.8267* C 1 s( 29.30%)p 2.41( 70.56%)d 0.00( 0.14%) -0.0000 0.5395 0.0449 -0.0011 -0.0020 -0.5332 0.0289 0.0039 -0.0011 -0.6469 0.0416 0.0082 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0326 0.0069 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.0029 -0.0152 -0.0048 ( 31.66%) -0.5626* O 2 s( 32.08%)p 2.11( 67.58%)d 0.01( 0.34%) -0.0000 0.5661 -0.0177 -0.0037 -0.0000 0.5312 -0.0128 -0.0024 0.0008 0.6271 -0.0053 -0.0101 0.0015 0.0000 0.0000 0.0000 0.0000 0.0422 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0224 -0.0012 -0.0335 -0.0007 90. (0.17185) BD*( 1) C 1 - O 4 ( 68.67%) 0.8287* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0420 0.0199 -0.0136 0.0000 0.0000 0.0389 0.0002 -0.0027 -0.0081 0.0000 0.0000 0.0000 0.0000 ( 31.33%) -0.5597* O 4 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 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 0.9980 -0.0078 -0.0006 -0.0028 0.0000 0.0000 -0.0607 -0.0016 0.0119 -0.0005 0.0000 0.0000 0.0000 0.0000 91. (0.01235) BD*( 2) C 1 - O 4 ( 65.02%) 0.8064* C 1 s( 36.39%)p 1.74( 63.49%)d 0.00( 0.12%) -0.0000 0.5995 0.0675 -0.0008 -0.0022 0.7812 -0.0664 -0.0017 0.0012 -0.1423 0.0050 0.0059 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0265 0.0100 -0.0131 -0.0077 ( 34.98%) -0.5914* O 4 s( 40.83%)p 1.43( 58.55%)d 0.02( 0.62%) 0.0000 0.6381 -0.0329 0.0014 -0.0002 -0.7550 0.0186 0.0025 0.0008 0.1229 -0.0022 0.0012 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0663 0.0034 -0.0369 -0.0023 92. (0.07292) BD*( 1) C 1 - H 5 ( 43.37%) 0.6586* C 1 s( 35.00%)p 1.85( 64.92%)d 0.00( 0.08%) 0.0000 -0.5882 0.0638 -0.0005 -0.0023 0.3123 0.0233 -0.0064 -0.0033 -0.7420 -0.0110 0.0179 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0226 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0144 0.0059 0.0024 0.0030 ( 56.63%) -0.7525* H 5 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0107 -0.0000 -0.0066 0.0264 -0.0000 93. (0.00756) BD*( 1) O 2 - H 3 ( 25.80%) 0.5079* O 2 s( 21.48%)p 3.64( 78.14%)d 0.02( 0.38%) -0.0002 0.4634 0.0032 -0.0090 -0.0001 -0.8342 0.0278 -0.0006 0.0019 0.2908 0.0130 -0.0033 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0502 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0089 0.0043 -0.0340 0.0005 ( 74.20%) -0.8614* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0030 0.0016 0.0210 -0.0113 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 228.6 90.0 230.5 1.9 90.0 49.9 1.3 2. BD ( 1) C 1 - O 4 90.0 351.1 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 2) C 1 - O 4 90.0 351.1 90.0 349.5 1.6 -- -- -- 4. BD ( 1) C 1 - H 5 90.0 115.0 90.0 113.9 1.1 -- -- -- 5. BD ( 1) O 2 - H 3 90.0 158.5 90.0 159.5 1.0 -- -- -- 9. LP ( 1) O 2 -- -- 90.0 280.1 -- -- -- -- 10. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 1) O 4 -- -- 90.0 349.8 -- -- -- -- 12. LP ( 2) O 4 -- -- 90.0 80.3 -- -- -- -- 90. BD*( 1) C 1 - O 4 90.0 351.1 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 62. RY*( 1) O 4 0.53 1.97 0.029 2. BD ( 1) C 1 - O 4 / 37. RY*( 3) O 2 0.75 1.22 0.027 2. BD ( 1) C 1 - O 4 / 90. BD*( 1) C 1 - O 4 0.74 0.39 0.016 3. BD ( 2) C 1 - O 4 / 13. RY*( 1) C 1 1.00 2.29 0.043 3. BD ( 2) C 1 - O 4 / 93. BD*( 1) O 2 - H 3 0.72 1.48 0.029 4. BD ( 1) C 1 - H 5 / 14. RY*( 2) C 1 0.54 1.97 0.029 4. BD ( 1) C 1 - H 5 / 35. RY*( 1) O 2 0.70 1.56 0.030 4. BD ( 1) C 1 - H 5 / 62. RY*( 1) O 4 2.37 1.61 0.055 4. BD ( 1) C 1 - H 5 / 89. BD*( 1) C 1 - O 2 1.40 0.92 0.033 5. BD ( 1) O 2 - H 3 / 14. RY*( 2) C 1 0.85 2.16 0.038 5. BD ( 1) O 2 - H 3 / 16. RY*( 4) C 1 2.11 2.77 0.068 5. BD ( 1) O 2 - H 3 / 91. BD*( 2) C 1 - O 4 4.07 1.42 0.068 5. BD ( 1) O 2 - H 3 / 92. BD*( 1) C 1 - H 5 0.65 1.09 0.024 6. CR ( 1) C 1 / 89. BD*( 1) C 1 - O 2 0.58 10.54 0.072 7. CR ( 1) O 2 / 14. RY*( 2) C 1 1.42 20.37 0.152 7. CR ( 1) O 2 / 60. RY*( 4) H 3 0.69 21.14 0.108 8. CR ( 1) O 4 / 13. RY*( 1) C 1 6.02 20.04 0.311 9. LP ( 1) O 2 / 14. RY*( 2) C 1 1.79 2.04 0.054 9. LP ( 1) O 2 / 17. RY*( 5) C 1 1.06 2.77 0.049 9. LP ( 1) O 2 / 59. RY*( 3) H 3 0.55 2.75 0.035 9. LP ( 1) O 2 / 91. BD*( 2) C 1 - O 4 1.95 1.29 0.045 9. LP ( 1) O 2 / 92. BD*( 1) C 1 - H 5 3.23 0.96 0.051 10. LP ( 2) O 2 / 15. RY*( 3) C 1 1.42 2.55 0.056 10. LP ( 2) O 2 / 58. RY*( 2) H 3 1.17 2.22 0.048 10. LP ( 2) O 2 / 90. BD*( 1) C 1 - O 4 45.06 0.34 0.111 11. LP ( 1) O 4 / 13. RY*( 1) C 1 15.00 1.89 0.150 11. LP ( 1) O 4 / 14. RY*( 2) C 1 0.68 2.10 0.034 11. LP ( 1) O 4 / 17. RY*( 5) C 1 0.88 2.83 0.045 11. LP ( 1) O 4 / 27. RY*( 15) C 1 0.83 2.31 0.039 11. LP ( 1) O 4 / 64. RY*( 3) O 4 0.64 1.60 0.029 11. LP ( 1) O 4 / 89. BD*( 1) C 1 - O 2 0.78 1.05 0.026 11. LP ( 1) O 4 / 92. BD*( 1) C 1 - H 5 1.04 1.03 0.030 12. LP ( 2) O 4 / 14. RY*( 2) C 1 1.94 1.66 0.053 12. LP ( 2) O 4 / 16. RY*( 4) C 1 0.73 2.27 0.038 12. LP ( 2) O 4 / 25. RY*( 13) C 1 0.74 2.29 0.038 12. LP ( 2) O 4 / 74. RY*( 13) O 4 0.80 2.02 0.038 12. LP ( 2) O 4 / 89. BD*( 1) C 1 - O 2 35.27 0.61 0.133 12. LP ( 2) O 4 / 92. BD*( 1) C 1 - H 5 22.46 0.59 0.106 90. BD*( 1) C 1 - O 4 / 15. RY*( 3) C 1 0.66 2.21 0.116 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O2) 1. BD ( 1) C 1 - O 2 1.99654 -0.94986 62(v) 2. BD ( 1) C 1 - O 4 1.99891 -0.41199 90(g),37(v) 3. BD ( 2) C 1 - O 4 1.99799 -1.12300 13(g),93(v) 4. BD ( 1) C 1 - H 5 1.99070 -0.59082 62(v),89(g),35(v),14(g) 5. BD ( 1) O 2 - H 3 1.98847 -0.78447 91(v),16(v),14(v),92(v) 6. CR ( 1) C 1 1.99965 -10.21313 89(g) 7. CR ( 1) O 2 1.99975 -18.99377 14(v),60(v) 8. CR ( 1) O 4 1.99973 -18.86988 13(v) 9. LP ( 1) O 2 1.98184 -0.65601 92(v),91(v),14(v),17(v) 59(v) 10. LP ( 2) O 2 1.82389 -0.36349 90(v),15(v),58(v) 11. LP ( 1) O 4 1.98631 -0.72193 13(v),92(v),17(v),27(v) 89(v),14(v),64(g) 12. LP ( 2) O 4 1.82824 -0.28326 89(v),92(v),14(v),74(g) 25(v),16(v) 13. RY*( 1) C 1 0.01180 1.16684 14. RY*( 2) C 1 0.00934 1.37951 15. RY*( 3) C 1 0.00249 2.18814 16. RY*( 4) C 1 0.00242 1.98985 17. RY*( 5) C 1 0.00129 2.11157 18. RY*( 6) C 1 0.00004 1.53445 19. RY*( 7) C 1 0.00000 1.75042 20. RY*( 8) C 1 0.00001 0.83873 21. RY*( 9) C 1 0.00000 2.15898 22. RY*( 10) C 1 0.00000 0.84767 23. RY*( 11) C 1 0.00000 0.63640 24. RY*( 12) C 1 0.00000 1.91507 25. RY*( 13) C 1 0.00000 2.01104 26. RY*( 14) C 1 0.00000 2.78209 27. RY*( 15) C 1 0.00000 1.59155 28. RY*( 16) C 1 0.00000 2.56722 29. RY*( 17) C 1 0.00000 2.42113 30. RY*( 18) C 1 0.00000 2.12739 31. RY*( 19) C 1 0.00000 21.60129 32. RY*( 20) C 1 0.00000 2.94796 33. RY*( 21) C 1 0.00000 2.76188 34. RY*( 22) C 1 0.00001 2.66021 35. RY*( 1) O 2 0.00213 0.97205 36. RY*( 2) O 2 0.00128 1.02543 37. RY*( 3) O 2 0.00102 0.80443 38. RY*( 4) O 2 0.00016 1.27350 39. RY*( 5) O 2 0.00004 1.69814 40. RY*( 6) O 2 0.00003 1.50486 41. RY*( 7) O 2 0.00002 1.85637 42. RY*( 8) O 2 0.00000 1.73061 43. RY*( 9) O 2 0.00000 3.63581 44. RY*( 10) O 2 0.00000 1.76478 45. RY*( 11) O 2 0.00000 1.63543 46. RY*( 12) O 2 0.00000 3.93071 47. RY*( 13) O 2 0.00000 1.79997 48. RY*( 14) O 2 0.00000 6.93452 49. RY*( 15) O 2 0.00000 1.36154 50. RY*( 16) O 2 0.00000 6.64663 51. RY*( 17) O 2 0.00000 1.40498 52. RY*( 18) O 2 0.00000 6.57053 53. RY*( 19) O 2 0.00000 4.31460 54. RY*( 20) O 2 0.00000 6.51904 55. RY*( 21) O 2 0.00000 49.47714 56. RY*( 22) O 2 0.00000 6.77906 57. RY*( 1) H 3 0.00102 0.78108 58. RY*( 2) H 3 0.00075 1.85342 59. RY*( 3) H 3 0.00058 2.09095 60. RY*( 4) H 3 0.00019 2.14629 61. RY*( 5) H 3 0.00002 2.42612 62. RY*( 1) O 4 0.00400 1.01720 63. RY*( 2) O 4 0.00101 0.95873 64. RY*( 3) O 4 0.00042 0.87448 65. RY*( 4) O 4 0.00021 2.69619 66. RY*( 5) O 4 0.00012 1.31287 67. RY*( 6) O 4 0.00001 3.12189 68. RY*( 7) O 4 0.00000 49.67481 69. RY*( 8) O 4 0.00000 1.84397 70. RY*( 9) O 4 0.00000 3.89123 71. RY*( 10) O 4 0.00000 2.11554 72. RY*( 11) O 4 0.00000 1.86390 73. RY*( 12) O 4 0.00000 3.87554 74. RY*( 13) O 4 0.00001 1.73466 75. RY*( 14) O 4 0.00000 6.66596 76. RY*( 15) O 4 0.00000 1.45276 77. RY*( 16) O 4 0.00000 6.61292 78. RY*( 17) O 4 0.00000 1.41980 79. RY*( 18) O 4 0.00000 6.68251 80. RY*( 19) O 4 0.00001 1.47054 81. RY*( 20) O 4 0.00000 6.88971 82. RY*( 21) O 4 0.00000 1.65938 83. RY*( 22) O 4 0.00000 6.81908 84. RY*( 1) H 5 0.00282 0.45848 85. RY*( 2) H 5 0.00016 1.96180 86. RY*( 3) H 5 0.00013 2.12386 87. RY*( 4) H 5 0.00009 1.64858 88. RY*( 5) H 5 0.00004 2.78421 89. BD*( 1) C 1 - O 2 0.09964 0.32477 90. BD*( 1) C 1 - O 4 0.17185 -0.02008 15(g) 91. BD*( 2) C 1 - O 4 0.01235 0.63093 92. BD*( 1) C 1 - H 5 0.07292 0.30787 93. BD*( 1) O 2 - H 3 0.00756 0.35844 ------------------------------- Total Lewis 23.59200 ( 98.3000%) Valence non-Lewis 0.36432 ( 1.5180%) Rydberg non-Lewis 0.04367 ( 0.1820%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1H2O2\ESSELMAN\04-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CH2O2 s-tr ans formic acid\\0,1\C\O,1,1.352032777\H,2,0.966738521,1,109.9105106\O ,1,1.190931636,2,122.4957398,3,180.,0\H,1,1.103973192,2,113.5711942,3, 0.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-189.8250346\RMSD=1.760e- 09\Dipole=1.5006579,0.,0.4840994\Quadrupole=1.1102001,-0.2064261,-0.90 37741,0.,0.5040334,0.\PG=CS [SG(C1H2O2)]\\@ The archive entry for this job was punched. ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 1 minutes 16.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:33:09 2026.