Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200384/Gau-30893.inp" -scrdir="/scratch/webmo-13362/200384/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30894. 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 10-Jan-2018 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; ----------- 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 1.34757 B2 0.97764 B3 1.20483 B4 1.09963 A1 106.66218 A2 125.19785 A3 109.40842 D1 0. D2 180. 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 1.347568 3 1 0 0.936594 0.000000 1.627885 4 8 0 0.984546 0.000000 -0.694465 5 1 0 -1.037143 0.000000 -0.365407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.347568 0.000000 3 H 1.878089 0.977643 0.000000 4 O 1.204829 2.266987 2.322846 0.000000 5 H 1.099630 2.002485 2.805147 2.048293 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 0.421942 0.000000 2 8 0 -1.034742 -0.441334 0.000000 3 1 0 -0.649988 -1.340083 0.000000 4 8 0 1.163970 0.110837 0.000000 5 1 0 -0.383831 1.452409 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 77.4484829 11.9741110 10.3707205 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 0.5484671660D+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 **** 3 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 **** 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 **** There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9710155204 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= 49 RedAO= T EigKep= 8.55D-03 NBF= 37 12 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1649366. 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) = -189.755457444 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0086 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21147 -19.15469 -10.32991 -1.11631 -1.02956 Alpha occ. eigenvalues -- -0.66804 -0.52067 -0.48988 -0.44900 -0.40836 Alpha occ. eigenvalues -- -0.33128 -0.29164 Alpha virt. eigenvalues -- -0.00077 0.06592 0.13290 0.26135 0.26934 Alpha virt. eigenvalues -- 0.50648 0.53226 0.67207 0.69263 0.76042 Alpha virt. eigenvalues -- 0.83023 0.85125 0.89901 0.94572 0.98616 Alpha virt. eigenvalues -- 1.05624 1.11889 1.38406 1.38999 1.46347 Alpha virt. eigenvalues -- 1.47800 1.69026 1.72938 1.83233 1.84108 Alpha virt. eigenvalues -- 1.84893 2.07950 2.31662 2.34149 2.52140 Alpha virt. eigenvalues -- 2.62973 2.70626 2.89610 2.97967 3.72829 Alpha virt. eigenvalues -- 3.79567 4.15608 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.21147 -19.15469 -10.32991 -1.11631 -1.02956 1 1 C 1S 0.00002 0.00002 0.99282 -0.11692 -0.05523 2 2S 0.00042 0.00053 0.04805 0.22706 0.11147 3 2PX -0.00027 -0.00008 0.00002 0.01123 0.23994 4 2PY -0.00022 0.00001 -0.00096 -0.09468 0.01139 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00174 -0.00313 -0.00498 0.05759 0.03478 7 3PX 0.00161 -0.00238 0.00169 -0.00878 -0.00698 8 3PY 0.00058 0.00119 -0.00228 0.02242 0.01220 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00011 -0.00089 -0.00823 0.01366 0.01349 11 4YY -0.00002 -0.00012 -0.00910 -0.00395 -0.01774 12 4ZZ 0.00000 0.00000 -0.00987 -0.02081 -0.00975 13 4XY 0.00004 0.00025 0.00002 0.00792 -0.02667 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 O 1S 0.99275 0.00007 -0.00003 -0.16436 0.12523 17 2S 0.02597 -0.00005 0.00035 0.36612 -0.28342 18 2PX 0.00092 -0.00004 -0.00003 0.10980 -0.05078 19 2PY -0.00033 0.00006 -0.00016 -0.00121 0.01922 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01208 0.00035 -0.00127 0.34080 -0.26910 22 3PX 0.00036 0.00041 -0.00153 0.05559 -0.01479 23 3PY 0.00057 -0.00025 -0.00026 -0.00391 0.01442 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00808 -0.00009 -0.00034 0.00987 0.00209 26 4YY -0.00805 0.00004 -0.00018 0.01147 -0.01013 27 4ZZ -0.00803 -0.00005 0.00039 -0.00780 0.00384 28 4XY 0.00002 0.00004 -0.00048 0.00005 0.00627 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 H 1S 0.00042 -0.00008 0.00026 0.09490 -0.07747 32 2S -0.00106 -0.00005 0.00026 -0.00290 0.00510 33 4 O 1S -0.00006 0.99277 -0.00016 -0.10073 -0.17066 34 2S 0.00014 0.02582 0.00040 0.21825 0.37416 35 2PX 0.00002 -0.00121 -0.00001 -0.09706 -0.12943 36 2PY 0.00005 0.00029 -0.00004 0.01448 0.04161 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S -0.00074 0.01330 -0.00302 0.19703 0.33727 39 3PX 0.00012 -0.00148 0.00207 -0.03679 -0.03790 40 3PY -0.00029 0.00027 -0.00009 -0.00181 0.01052 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX -0.00003 -0.00751 -0.00022 0.00867 0.00616 43 4YY 0.00006 -0.00803 0.00025 -0.00606 -0.00583 44 4ZZ 0.00009 -0.00808 0.00033 -0.00388 -0.00507 45 4XY -0.00001 -0.00014 0.00005 -0.00162 -0.00534 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00012 0.00002 -0.00034 0.02837 0.00905 49 2S 0.00013 -0.00055 0.00276 -0.01213 -0.01073 6 7 8 9 10 O O O O O Eigenvalues -- -0.66804 -0.52067 -0.48988 -0.44900 -0.40836 1 1 C 1S -0.12783 -0.03154 0.07740 0.00000 -0.00391 2 2S 0.27933 0.06732 -0.18796 0.00000 -0.00085 3 2PX -0.20164 0.10769 -0.15950 0.00000 -0.26447 4 2PY 0.09553 0.40146 0.10587 0.00000 0.11712 5 2PZ 0.00000 0.00000 0.00000 0.35352 0.00000 6 3S 0.21364 0.08857 -0.13952 0.00000 0.05489 7 3PX -0.04886 0.00294 -0.04793 0.00000 0.01327 8 3PY 0.04342 0.13533 0.02699 0.00000 0.00258 9 3PZ 0.00000 0.00000 0.00000 0.18228 0.00000 10 4XX -0.00188 -0.00954 0.02098 0.00000 -0.02031 11 4YY -0.00014 0.00789 -0.00584 0.00000 0.03083 12 4ZZ -0.01279 0.00227 0.00760 0.00000 0.00242 13 4XY 0.00313 -0.01565 0.00614 0.00000 0.00130 14 4XZ 0.00000 0.00000 0.00000 0.00288 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 16 2 O 1S 0.03231 -0.01522 -0.06156 0.00000 0.06306 17 2S -0.07438 0.02732 0.13971 0.00000 -0.13117 18 2PX 0.06526 -0.22763 -0.28434 0.00000 0.37332 19 2PY 0.37612 -0.26273 0.18880 0.00000 -0.17192 20 2PZ 0.00000 0.00000 0.00000 0.39789 0.00000 21 3S -0.10660 0.06916 0.22684 0.00000 -0.28540 22 3PX 0.02763 -0.12042 -0.18348 0.00000 0.23679 23 3PY 0.17951 -0.14079 0.10594 0.00000 -0.09270 24 3PZ 0.00000 0.00000 0.00000 0.26155 0.00000 25 4XX 0.00586 -0.01970 -0.02393 0.00000 0.02161 26 4YY -0.01101 0.01911 0.00070 0.00000 0.00982 27 4ZZ 0.00183 -0.00098 0.00440 0.00000 -0.00092 28 4XY 0.02558 -0.00925 0.01054 0.00000 -0.01411 29 4XZ 0.00000 0.00000 0.00000 0.02539 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00039 0.00000 31 3 H 1S -0.18368 0.10390 -0.11514 0.00000 0.14820 32 2S -0.06822 0.06283 -0.05594 0.00000 0.11182 33 4 O 1S 0.05179 0.02487 -0.09818 0.00000 -0.03879 34 2S -0.11664 -0.05483 0.20581 0.00000 0.07928 35 2PX -0.03490 -0.01342 0.36984 0.00000 0.34994 36 2PY 0.03615 0.21823 -0.03144 0.00000 -0.11285 37 2PZ 0.00000 0.00000 0.00000 0.30936 0.00000 38 3S -0.13886 -0.08686 0.41496 0.00000 0.15404 39 3PX -0.02521 -0.00423 0.17931 0.00000 0.19801 40 3PY 0.01833 0.11291 -0.00475 0.00000 -0.07128 41 3PZ 0.00000 0.00000 0.00000 0.17650 0.00000 42 4XX 0.00617 -0.00206 -0.03174 0.00000 -0.02208 43 4YY 0.00125 0.00879 -0.00369 0.00000 0.00234 44 4ZZ 0.00073 0.00048 -0.00077 0.00000 0.00181 45 4XY -0.00435 -0.01777 0.00393 0.00000 0.00579 46 4XZ 0.00000 0.00000 0.00000 -0.02330 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00446 0.00000 48 5 H 1S 0.15978 0.20726 -0.00773 0.00000 0.14280 49 2S 0.05378 0.12486 0.01069 0.00000 0.14911 11 12 13 14 15 O O V V V Eigenvalues -- -0.33128 -0.29164 -0.00077 0.06592 0.13290 1 1 C 1S 0.00000 0.01193 0.00000 -0.02886 0.11935 2 2S 0.00000 -0.01909 0.00000 0.03805 -0.21550 3 2PX 0.00000 0.02216 0.00000 -0.08446 0.13477 4 2PY 0.00000 -0.05671 0.00000 0.00896 -0.29205 5 2PZ -0.12965 0.00000 0.55321 0.00000 0.00000 6 3S 0.00000 -0.07031 0.00000 0.38186 -1.74547 7 3PX 0.00000 0.09903 0.00000 -0.19606 0.31766 8 3PY 0.00000 0.07896 0.00000 0.12949 -0.73215 9 3PZ -0.06732 0.00000 0.58686 0.00000 0.00000 10 4XX 0.00000 0.01941 0.00000 0.00925 0.02010 11 4YY 0.00000 -0.02082 0.00000 -0.01897 0.00529 12 4ZZ 0.00000 -0.00232 0.00000 0.00406 -0.00868 13 4XY 0.00000 0.04834 0.00000 -0.00347 0.00436 14 4XZ -0.04033 0.00000 -0.02031 0.00000 0.00000 15 4YZ -0.00635 0.00000 0.01990 0.00000 0.00000 16 2 O 1S 0.00000 -0.01719 0.00000 0.08591 -0.00526 17 2S 0.00000 0.02726 0.00000 -0.12639 0.00738 18 2PX 0.00000 0.23735 0.00000 -0.14242 0.05985 19 2PY 0.00000 0.07315 0.00000 0.26952 0.17233 20 2PZ 0.47598 0.00000 -0.26412 0.00000 0.00000 21 3S 0.00000 0.19281 0.00000 -1.04287 0.04265 22 3PX 0.00000 0.19801 0.00000 -0.25561 0.03611 23 3PY 0.00000 0.05678 0.00000 0.42197 0.34443 24 3PZ 0.36470 0.00000 -0.28050 0.00000 0.00000 25 4XX 0.00000 0.00414 0.00000 0.02137 0.00432 26 4YY 0.00000 -0.01404 0.00000 0.03244 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0.00357 0.00000 0.00000 48 5 H 1S 0.00000 -0.14127 0.00000 -0.08703 0.08021 49 2S 0.00000 -0.20729 0.00000 -0.50417 1.95776 16 17 18 19 20 V V V V V Eigenvalues -- 0.26135 0.26934 0.50648 0.53226 0.67207 1 1 C 1S -0.08579 0.03173 0.00000 0.00804 -0.05267 2 2S -0.00514 -0.09682 0.00000 -0.67454 0.47672 3 2PX -0.02181 0.27342 0.00000 0.59871 0.81379 4 2PY -0.41429 0.24130 0.00000 0.62156 -0.46144 5 2PZ 0.00000 0.00000 -0.98449 0.00000 0.00000 6 3S 2.01958 0.19483 0.00000 1.68127 -0.19932 7 3PX 0.88641 2.21871 0.00000 -0.77073 -0.97582 8 3PY -1.34538 0.44760 0.00000 -1.55471 1.31481 9 3PZ 0.00000 0.00000 1.27312 0.00000 0.00000 10 4XX -0.03165 0.00400 0.00000 0.01482 -0.14428 11 4YY -0.01474 0.01065 0.00000 -0.03483 0.07191 12 4ZZ 0.03305 -0.00943 0.00000 -0.02163 0.06807 13 4XY -0.00223 0.01936 0.00000 0.06941 0.10072 14 4XZ 0.00000 0.00000 -0.00171 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.02986 0.00000 0.00000 16 2 O 1S 0.04869 -0.07151 0.00000 0.00220 -0.00724 17 2S -0.11868 0.10928 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0.00000 0.00000 31 3 H 1S -0.00102 0.01762 0.01406 0.07394 0.00000 32 2S 0.00121 -0.01542 0.00199 0.02132 0.00000 33 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 35 2PX 0.00000 -0.00001 -0.00009 0.00000 0.00000 36 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 38 3S -0.00003 0.00069 -0.00211 0.00027 0.00000 39 3PX 0.00000 -0.00012 -0.00558 0.00004 0.00000 40 3PY 0.00003 -0.00047 -0.00149 0.00017 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00143 42 4XX 0.00000 -0.00001 0.00001 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 -0.00014 -0.00005 -0.00036 0.00000 49 2S 0.00031 -0.00426 -0.00095 -0.00637 0.00000 21 22 23 24 25 21 3S 0.74987 22 3PX 0.00000 0.29503 23 3PY 0.00000 0.00000 0.15062 24 3PZ 0.00000 0.00000 0.00000 0.40283 25 4XX -0.01409 0.00000 0.00000 0.00000 0.00329 26 4YY 0.00515 0.00000 0.00000 0.00000 -0.00010 27 4ZZ -0.00622 0.00000 0.00000 0.00000 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00825 0.01980 0.08052 0.00000 0.00156 32 2S -0.07094 0.00357 0.03772 0.00000 0.00140 33 4 O 1S -0.00001 0.00005 -0.00001 0.00000 0.00000 34 2S 0.00029 -0.00067 0.00018 0.00000 0.00000 35 2PX -0.00070 -0.00502 -0.00033 0.00000 0.00002 36 2PY -0.00143 -0.00236 0.00016 0.00000 0.00001 37 2PZ 0.00000 0.00000 0.00000 -0.00152 0.00000 38 3S 0.00499 -0.01191 0.00177 0.00000 -0.00037 39 3PX -0.00194 -0.02091 -0.00050 0.00000 0.00002 40 3PY -0.00884 -0.00947 0.00188 0.00000 0.00018 41 3PZ 0.00000 0.00000 0.00000 -0.01108 0.00000 42 4XX -0.00019 0.00005 -0.00002 0.00000 0.00003 43 4YY 0.00002 0.00027 -0.00001 0.00000 0.00000 44 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 45 4XY -0.00017 -0.00015 -0.00001 0.00000 0.00001 46 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 48 5 H 1S -0.00650 -0.00108 -0.00599 0.00000 0.00000 49 2S -0.03518 -0.00467 -0.02027 0.00000 -0.00004 26 27 28 29 30 26 4YY 0.00216 27 4ZZ 0.00001 0.00048 28 4XY 0.00000 0.00000 0.00218 29 4XZ 0.00000 0.00000 0.00000 0.00200 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 31 3 H 1S 0.00712 -0.00065 0.00453 0.00000 0.00000 32 2S 0.00380 0.00022 0.00040 0.00000 0.00000 33 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00004 0.00005 0.00006 0.00000 0.00000 39 3PX -0.00009 0.00003 0.00018 0.00000 0.00000 40 3PY 0.00006 0.00009 0.00001 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00003 42 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00031 0.00001 0.00001 0.00000 0.00000 49 2S 0.00189 0.00031 -0.00013 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.18967 32 2S 0.05551 0.06451 33 4 O 1S 0.00000 -0.00001 2.07864 34 2S 0.00000 0.00016 -0.04250 0.50750 35 2PX -0.00002 -0.00037 0.00000 0.00000 0.61779 36 2PY 0.00000 0.00239 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S -0.00060 0.00049 -0.04022 0.43941 0.00000 39 3PX -0.00111 -0.00134 0.00000 0.00000 0.16180 40 3PY 0.00046 0.01067 0.00000 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00000 -0.00010 -0.00034 -0.00544 0.00000 43 4YY 0.00001 -0.00001 -0.00039 -0.00521 0.00000 44 4ZZ 0.00000 -0.00001 -0.00045 -0.00332 0.00000 45 4XY 0.00000 0.00012 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00104 0.00000 -0.00006 -0.00010 49 2S 0.00085 0.00804 0.00004 -0.00131 -0.00224 36 37 38 39 40 36 2PY 0.78674 37 2PZ 0.00000 0.58587 38 3S 0.00000 0.00000 0.75274 39 3PX 0.00000 0.00000 0.00000 0.17364 40 3PY 0.25917 0.00000 0.00000 0.00000 0.34312 41 3PZ 0.00000 0.19177 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.01870 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00796 0.00000 0.00000 44 4ZZ 0.00000 0.00000 -0.00400 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S -0.00029 0.00000 -0.00076 -0.00098 -0.00646 49 2S -0.00857 0.00000 0.00383 -0.00367 -0.03175 41 42 43 44 45 41 3PZ 0.25149 42 4XX 0.00000 0.00349 43 4YY 0.00000 -0.00003 0.00070 44 4ZZ 0.00000 -0.00002 0.00011 0.00024 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00171 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 -0.00003 0.00001 0.00000 0.00003 49 2S 0.00000 -0.00059 -0.00014 -0.00003 -0.00033 46 47 48 49 46 4XZ 0.00221 47 4YZ 0.00000 0.00013 48 5 H 1S 0.00000 0.00000 0.21957 49 2S 0.00000 0.00000 0.11128 0.16814 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.73136 3 2PX 0.71599 4 2PY 0.72471 5 2PZ 0.49329 6 3S 0.35935 7 3PX 0.06007 8 3PY 0.19584 9 3PZ 0.27924 10 4XX 0.02163 11 4YY 0.01114 12 4ZZ -0.03058 13 4XY 0.05066 14 4XZ 0.02482 15 4YZ 0.00426 16 2 O 1S 1.99245 17 2S 0.91523 18 2PX 1.00411 19 2PY 0.85052 20 2PZ 1.07053 21 3S 0.92403 22 3PX 0.58047 23 3PY 0.43157 24 3PZ 0.71735 25 4XX -0.00001 26 4YY 0.02644 27 4ZZ -0.00977 28 4XY 0.01116 29 4XZ 0.00499 30 4YZ 0.00034 31 3 H 1S 0.46281 32 2S 0.12778 33 4 O 1S 1.99265 34 2S 0.91131 35 2PX 0.93871 36 2PY 1.09436 37 2PZ 0.84080 38 3S 1.00077 39 3PX 0.43109 40 3PY 0.64121 41 3PZ 0.55327 42 4XX 0.00128 43 4YY -0.01168 44 4ZZ -0.00817 45 4XY 0.00753 46 4XZ 0.01046 47 4YZ 0.00065 48 5 H 1S 0.53174 49 2S 0.32043 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.428500 0.271799 -0.006250 0.571043 0.368510 2 O 0.271799 8.197197 0.211008 -0.077479 -0.083134 3 H -0.006250 0.211008 0.365189 0.010716 0.009926 4 O 0.571043 -0.077479 0.010716 7.953375 -0.053403 5 H 0.368510 -0.083134 0.009926 -0.053403 0.610271 Mulliken charges: 1 1 C 0.366399 2 O -0.519390 3 H 0.409412 4 O -0.404251 5 H 0.147830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.514229 2 O -0.109978 4 O -0.404251 Electronic spatial extent (au): = 132.7228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3633 Y= -0.4217 Z= 0.0000 Tot= 1.4271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5750 YY= -12.5570 ZZ= -16.6004 XY= -0.0495 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6642 YY= 4.3538 ZZ= 0.3104 XY= -0.0495 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7992 YYY= -5.1782 ZZZ= 0.0000 XYY= -2.7472 XXY= -0.8308 XXZ= 0.0000 XZZ= 0.2823 YZZ= -0.5546 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.0445 YYYY= -29.3219 ZZZZ= -12.6209 XXXY= -10.7873 XXXZ= 0.0000 YYYX= -6.9309 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.1539 XXZZ= -17.9812 YYZZ= -8.6925 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.2239 N-N= 6.997101552037D+01 E-N=-5.860441816572D+02 KE= 1.881377542635D+02 Symmetry A' KE= 1.798495432083D+02 Symmetry A" KE= 8.288211055145D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.211471 29.027351 2 O -19.154688 29.029094 3 O -10.329911 15.884752 4 O -1.116309 2.517960 5 O -1.029560 2.841804 6 O -0.668045 1.811178 7 O -0.520667 1.663511 8 O -0.489883 2.481009 9 O -0.448995 1.763530 10 O -0.408361 2.317583 11 O -0.331276 2.380576 12 O -0.291641 2.350530 13 V -0.000769 2.163481 14 V 0.065918 1.294279 15 V 0.132895 1.304012 16 V 0.261350 2.284820 17 V 0.269343 1.779459 18 V 0.506478 1.928652 19 V 0.532260 2.219661 20 V 0.672067 3.203297 21 V 0.692633 2.174887 22 V 0.760424 3.043742 23 V 0.830226 2.702435 24 V 0.851249 2.452007 25 V 0.899011 3.503655 26 V 0.945715 2.931546 27 V 0.986156 3.472844 28 V 1.056241 3.104259 29 V 1.118887 2.912377 30 V 1.384058 2.588655 31 V 1.389991 2.758225 32 V 1.463465 2.653194 33 V 1.477995 2.632892 34 V 1.690256 2.912774 35 V 1.729376 2.867340 36 V 1.832329 2.927518 37 V 1.841076 3.531373 38 V 1.848926 3.374119 39 V 2.079496 3.495998 40 V 2.316615 3.569832 41 V 2.341494 3.827061 42 V 2.521404 4.456532 43 V 2.629730 3.886898 44 V 2.706259 4.485675 45 V 2.896095 4.831388 46 V 2.979668 4.882287 47 V 3.728292 10.396053 48 V 3.795667 10.392306 49 V 4.156084 10.056892 Total kinetic energy from orbitals= 1.881377542635D+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: Formic Acid Storage needed: 7483 in NPA, 9791 in NBO ( 33554267 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99970 -10.22352 2 C 1 S Val( 2S) 0.88544 -0.22859 3 C 1 S Ryd( 3S) 0.00685 1.11742 4 C 1 S Ryd( 4S) 0.00034 3.41350 5 C 1 px Val( 2p) 0.71683 0.01248 6 C 1 px Ryd( 3p) 0.01995 0.57521 7 C 1 py Val( 2p) 0.96272 -0.07131 8 C 1 py Ryd( 3p) 0.00294 0.68669 9 C 1 pz Val( 2p) 0.74912 -0.14447 10 C 1 pz Ryd( 3p) 0.00133 0.50447 11 C 1 dxy Ryd( 3d) 0.00404 2.48381 12 C 1 dxz Ryd( 3d) 0.00243 2.24334 13 C 1 dyz Ryd( 3d) 0.00080 1.81575 14 C 1 dx2y2 Ryd( 3d) 0.00234 2.46951 15 C 1 dz2 Ryd( 3d) 0.00047 2.22089 16 O 2 S Cor( 1S) 1.99982 -19.02663 17 O 2 S Val( 2S) 1.69929 -0.93836 18 O 2 S Ryd( 3S) 0.00167 1.60205 19 O 2 S Ryd( 4S) 0.00005 3.65734 20 O 2 px Val( 2p) 1.72060 -0.36403 21 O 2 px Ryd( 3p) 0.00137 0.96468 22 O 2 py Val( 2p) 1.46569 -0.33400 23 O 2 py Ryd( 3p) 0.00157 1.13731 24 O 2 pz Val( 2p) 1.80648 -0.34246 25 O 2 pz Ryd( 3p) 0.00085 0.91050 26 O 2 dxy Ryd( 3d) 0.00162 2.48642 27 O 2 dxz Ryd( 3d) 0.00235 1.85023 28 O 2 dyz Ryd( 3d) 0.00001 1.78220 29 O 2 dx2y2 Ryd( 3d) 0.00167 2.10218 30 O 2 dz2 Ryd( 3d) 0.00111 2.12387 31 H 3 S Val( 1S) 0.50218 0.09190 32 H 3 S Ryd( 2S) 0.00387 0.61091 33 O 4 S Cor( 1S) 1.99982 -18.89986 34 O 4 S Val( 2S) 1.71535 -0.90833 35 O 4 S Ryd( 3S) 0.00139 1.64005 36 O 4 S Ryd( 4S) 0.00010 3.46402 37 O 4 px Val( 2p) 1.60088 -0.31402 38 O 4 px Ryd( 3p) 0.00075 1.20102 39 O 4 py Val( 2p) 1.81669 -0.27353 40 O 4 py Ryd( 3p) 0.00231 1.08030 41 O 4 pz Val( 2p) 1.43100 -0.25783 42 O 4 pz Ryd( 3p) 0.00047 0.97788 43 O 4 dxy Ryd( 3d) 0.00539 2.04176 44 O 4 dxz Ryd( 3d) 0.00480 1.83451 45 O 4 dyz Ryd( 3d) 0.00036 1.79206 46 O 4 dx2y2 Ryd( 3d) 0.00542 2.23976 47 O 4 dz2 Ryd( 3d) 0.00166 1.97154 48 H 5 S Val( 1S) 0.84531 0.00763 49 H 5 S Ryd( 2S) 0.00284 0.60126 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.64473 1.99970 3.31410 0.04147 5.35527 O 2 -0.70415 1.99982 6.69206 0.01227 8.70415 H 3 0.49395 0.00000 0.50218 0.00387 0.50605 O 4 -0.58639 1.99982 6.56392 0.02265 8.58639 H 5 0.15185 0.00000 0.84531 0.00284 0.84815 ======================================================================= * Total * 0.00000 5.99933 17.91756 0.08310 24.00000 Natural Population -------------------------------------------------------- Core 5.99933 ( 99.9889% of 6) Valence 17.91756 ( 99.5420% of 18) Natural Minimal Basis 23.91690 ( 99.6537% of 24) Natural Rydberg Basis 0.08310 ( 0.3463% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.89)2p( 2.43)3S( 0.01)3p( 0.02)3d( 0.01) O 2 [core]2S( 1.70)2p( 4.99)3d( 0.01) H 3 1S( 0.50) O 4 [core]2S( 1.72)2p( 4.85)3d( 0.02) H 5 1S( 0.85) 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 23.25442 0.74558 3 6 0 3 3 2 0.18 2(2) 1.90 22.39788 1.60212 3 7 0 2 2 2 1.06 3(3) 1.90 22.88174 1.11826 3 6 0 3 3 2 0.18 4(4) 1.90 22.39788 1.60212 3 7 0 2 2 2 1.06 5(5) 1.90 22.88174 1.11826 3 6 0 3 3 2 0.18 6(6) 1.90 22.39788 1.60212 3 7 0 2 2 2 1.06 7(7) 1.90 22.88174 1.11826 3 6 0 3 3 2 0.18 8(8) 1.90 22.39788 1.60212 3 7 0 2 2 2 1.06 9(9) 1.90 22.88174 1.11826 3 6 0 3 3 2 0.18 10(1) 1.80 23.57633 0.42367 3 5 0 4 0 1 0.18 11(2) 1.80 23.57633 0.42367 3 5 0 4 0 1 0.18 12(1) 1.70 23.57633 0.42367 3 5 0 4 0 1 0.18 13(2) 1.70 23.57633 0.42367 3 5 0 4 0 1 0.18 14(1) 1.60 23.57633 0.42367 3 5 0 4 0 1 0.18 15(2) 1.60 23.57633 0.42367 3 5 0 4 0 1 0.18 16(1) 1.50 23.08416 0.91584 3 4 0 5 0 3 0.72 17(2) 1.50 23.08416 0.91584 3 4 0 5 0 3 0.72 18(1) 1.80 23.57633 0.42367 3 5 0 4 0 1 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99933 ( 99.989% of 6) Valence Lewis 17.57700 ( 97.650% of 18) ================== ============================ Total Lewis 23.57633 ( 98.235% of 24) ----------------------------------------------------- Valence non-Lewis 0.37889 ( 1.579% of 24) Rydberg non-Lewis 0.04477 ( 0.187% of 24) ================== ============================ Total non-Lewis 0.42367 ( 1.765% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99785) BD ( 1) C 1 - O 2 ( 31.04%) 0.5571* C 1 s( 28.77%)p 2.47( 70.97%)d 0.01( 0.26%) 0.0000 0.5354 -0.0298 -0.0116 -0.5891 -0.0570 -0.5989 -0.0280 0.0000 0.0000 0.0463 0.0000 0.0000 0.0037 -0.0204 ( 68.96%) 0.8304* O 2 s( 33.12%)p 2.02( 66.80%)d 0.00( 0.08%) 0.0000 0.5754 -0.0092 0.0020 0.6260 -0.0014 0.5253 0.0122 0.0000 0.0000 0.0166 0.0000 0.0000 0.0164 -0.0171 2. (1.99934) BD ( 1) C 1 - O 4 ( 31.08%) 0.5575* C 1 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 0.9982 -0.0412 0.0000 0.0420 -0.0136 0.0000 0.0000 ( 68.92%) 0.8302* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0082 0.0000 -0.0578 0.0141 0.0000 0.0000 3. (1.99929) BD ( 2) C 1 - O 4 ( 34.02%) 0.5832* C 1 s( 34.77%)p 1.87( 65.11%)d 0.00( 0.12%) 0.0001 0.5876 -0.0493 -0.0023 0.7682 0.0741 -0.2355 -0.0093 0.0000 0.0000 -0.0199 0.0000 0.0000 0.0251 -0.0123 ( 65.98%) 0.8123* O 4 s( 40.51%)p 1.46( 59.05%)d 0.01( 0.45%) 0.0000 0.6360 -0.0234 0.0002 -0.7422 0.0144 0.1986 -0.0029 0.0000 0.0000 -0.0274 0.0000 0.0000 0.0522 -0.0317 4. (1.98140) BD ( 1) C 1 - H 5 ( 59.14%) 0.7690* C 1 s( 36.76%)p 1.72( 63.16%)d 0.00( 0.09%) -0.0002 0.6047 0.0431 0.0061 -0.2282 0.0137 0.7609 -0.0201 0.0000 0.0000 -0.0227 0.0000 0.0000 -0.0176 -0.0066 ( 40.86%) 0.6392* H 5 s(100.00%) 0.9999 0.0113 5. (1.98850) BD ( 1) O 2 - H 3 ( 75.44%) 0.8685* O 2 s( 21.15%)p 3.72( 78.75%)d 0.01( 0.11%) 0.0001 -0.4598 0.0083 -0.0032 -0.2831 0.0212 0.8403 0.0261 0.0000 0.0000 0.0259 0.0000 0.0000 0.0045 0.0199 ( 24.56%) 0.4956* H 3 s(100.00%) -0.9999 0.0140 6. (1.99970) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99982) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99981) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.97947) LP ( 1) O 2 s( 45.72%)p 1.19( 54.21%)d 0.00( 0.07%) -0.0001 0.6761 0.0065 -0.0032 -0.7256 0.0070 0.1250 -0.0038 0.0000 0.0000 0.0097 0.0000 0.0000 -0.0238 0.0068 10. (1.80903) LP ( 2) O 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0116 0.0000 0.0357 -0.0018 0.0000 0.0000 11. (1.98291) LP ( 1) O 4 s( 59.49%)p 0.68( 40.45%)d 0.00( 0.05%) -0.0004 0.7712 0.0125 -0.0004 0.6143 -0.0008 -0.1649 -0.0013 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0173 0.0126 12. (1.83920) LP ( 2) O 4 s( 0.01%)p 1.00( 99.71%)d 0.00( 0.28%) 0.0001 -0.0003 0.0073 -0.0009 -0.2586 -0.0042 -0.9644 -0.0113 0.0000 0.0000 0.0469 0.0000 0.0000 0.0248 -0.0003 13. (0.01752) RY*( 1) C 1 s( 2.43%)p38.63( 93.73%)d 1.59( 3.85%) 0.0000 0.0207 0.1503 -0.0354 0.0974 -0.9616 0.0261 -0.0497 0.0000 0.0000 0.1890 0.0000 0.0000 0.0169 -0.0498 14. (0.00754) RY*( 2) C 1 s( 36.02%)p 0.60( 21.74%)d 1.17( 42.24%) 0.0000 0.0298 0.5990 -0.0219 -0.0011 -0.0559 -0.0677 0.4580 0.0000 0.0000 -0.6015 0.0000 0.0000 -0.2396 0.0561 15. (0.00312) RY*( 3) C 1 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0323 0.0330 0.0000 0.9236 0.3807 0.0000 0.0000 16. (0.00208) RY*( 4) C 1 s( 8.04%)p 2.36( 18.98%)d 9.08( 72.98%) 0.0000 -0.0088 -0.1923 0.2081 0.0161 -0.0685 -0.0132 -0.4298 0.0000 0.0000 -0.1808 0.0000 0.0000 -0.8316 0.0744 17. (0.00053) RY*( 5) C 1 s( 54.08%)p 0.15( 7.89%)d 0.70( 38.03%) 0.0000 0.0003 0.5599 -0.4767 0.0288 0.2184 -0.0188 -0.1732 0.0000 0.0000 0.5410 0.0000 0.0000 -0.2956 -0.0169 18. (0.00003) RY*( 6) C 1 s( 17.89%)p 2.21( 39.54%)d 2.38( 42.57%) 19. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 21. (0.00000) RY*( 9) C 1 s( 76.59%)p 0.21( 15.99%)d 0.10( 7.42%) 22. (0.00000) RY*(10) C 1 s( 4.67%)p 0.62( 2.88%)d19.78( 92.45%) 23. (0.00185) RY*( 1) O 2 s( 74.93%)p 0.28( 21.23%)d 0.05( 3.84%) 0.0000 0.0060 0.8639 0.0536 0.0161 0.3336 -0.0049 -0.3174 0.0000 0.0000 0.0999 0.0000 0.0000 0.1078 0.1295 24. (0.00073) RY*( 2) O 2 s( 18.38%)p 3.56( 65.44%)d 0.88( 16.18%) 0.0000 -0.0044 0.4279 0.0269 0.0060 -0.7719 0.0076 0.2419 0.0000 0.0000 0.0685 0.0000 0.0000 -0.3963 -0.0075 25. (0.00066) RY*( 3) O 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.9576 0.0000 0.2631 0.1173 0.0000 0.0000 26. (0.00011) RY*( 4) O 2 s( 3.13%)p29.37( 91.83%)d 1.61( 5.05%) 0.0000 0.0129 0.1763 0.0045 0.0066 0.3524 -0.0292 0.8906 0.0000 0.0000 -0.1331 0.0000 0.0000 0.0208 0.1798 27. (0.00001) RY*( 5) O 2 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 28. (0.00001) RY*( 6) O 2 s( 0.86%)p 2.86( 2.45%)d99.99( 96.70%) 29. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 7.15%)d12.99( 92.85%) 30. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 1.28%)d77.17( 98.72%) 31. (0.00001) RY*( 9) O 2 s( 0.63%)p26.22( 16.48%)d99.99( 82.89%) 32. (0.00001) RY*(10) O 2 s( 2.12%)p 1.33( 2.82%)d44.95( 95.07%) 33. (0.00397) RY*( 1) H 3 s(100.00%) 0.0140 0.9999 34. (0.00259) RY*( 1) O 4 s( 6.44%)p13.89( 89.46%)d 0.64( 4.10%) 0.0000 0.0036 0.2405 -0.0809 -0.0076 -0.3396 0.0261 -0.8823 0.0000 0.0000 0.1995 0.0000 0.0000 0.0227 0.0270 35. (0.00049) RY*( 2) O 4 s( 0.00%)p 1.00( 93.03%)d 0.07( 6.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.9645 0.0000 -0.0216 0.2631 0.0000 0.0000 36. (0.00031) RY*( 3) O 4 s( 54.77%)p 0.59( 32.20%)d 0.24( 13.03%) 0.0000 0.0102 0.6630 0.3287 -0.0311 -0.4961 -0.0070 0.2736 0.0000 0.0000 -0.2929 0.0000 0.0000 -0.1861 0.0993 37. (0.00024) RY*( 4) O 4 s( 25.20%)p 1.41( 35.64%)d 1.55( 39.16%) 0.0000 -0.0189 0.2897 0.4095 0.0367 0.5404 -0.0149 -0.2506 0.0000 0.0000 -0.3902 0.0000 0.0000 0.4428 -0.2081 38. (0.00001) RY*( 5) O 4 s( 87.02%)p 0.05( 4.28%)d 0.10( 8.70%) 39. (0.00000) RY*( 6) O 4 s( 18.89%)p 0.30( 5.76%)d 3.99( 75.35%) 40. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 41. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 6.95%)d13.39( 93.05%) 42. (0.00001) RY*( 9) O 4 s( 7.08%)p 4.15( 29.41%)d 8.97( 63.51%) 43. (0.00000) RY*(10) O 4 s( 0.60%)p 6.78( 4.04%)d99.99( 95.36%) 44. (0.00295) RY*( 1) H 5 s(100.00%) -0.0113 0.9999 45. (0.09721) BD*( 1) C 1 - O 2 ( 68.96%) 0.8304* C 1 s( 28.77%)p 2.47( 70.97%)d 0.01( 0.26%) 0.0000 0.5354 -0.0298 -0.0116 -0.5891 -0.0570 -0.5989 -0.0280 0.0000 0.0000 0.0463 0.0000 0.0000 0.0037 -0.0204 ( 31.04%) -0.5571* O 2 s( 33.12%)p 2.02( 66.80%)d 0.00( 0.08%) 0.0000 0.5754 -0.0092 0.0020 0.6260 -0.0014 0.5253 0.0122 0.0000 0.0000 0.0166 0.0000 0.0000 0.0164 -0.0171 46. (0.18736) BD*( 1) C 1 - O 4 ( 68.92%) 0.8302* C 1 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 0.9982 -0.0412 0.0000 0.0420 -0.0136 0.0000 0.0000 ( 31.08%) -0.5575* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0082 0.0000 -0.0578 0.0141 0.0000 0.0000 47. (0.01601) BD*( 2) C 1 - O 4 ( 65.98%) 0.8123* C 1 s( 34.77%)p 1.87( 65.11%)d 0.00( 0.12%) 0.0001 0.5876 -0.0493 -0.0023 0.7682 0.0741 -0.2355 -0.0093 0.0000 0.0000 -0.0199 0.0000 0.0000 0.0251 -0.0123 ( 34.02%) -0.5832* O 4 s( 40.51%)p 1.46( 59.05%)d 0.01( 0.45%) 0.0000 0.6360 -0.0234 0.0002 -0.7422 0.0144 0.1986 -0.0029 0.0000 0.0000 -0.0274 0.0000 0.0000 0.0522 -0.0317 48. (0.06022) BD*( 1) C 1 - H 5 ( 40.86%) 0.6392* C 1 s( 36.76%)p 1.72( 63.16%)d 0.00( 0.09%) 0.0002 -0.6047 -0.0431 -0.0061 0.2282 -0.0137 -0.7609 0.0201 0.0000 0.0000 0.0227 0.0000 0.0000 0.0176 0.0066 ( 59.14%) -0.7690* H 5 s(100.00%) -0.9999 -0.0113 49. (0.01810) BD*( 1) O 2 - H 3 ( 24.56%) 0.4956* O 2 s( 21.15%)p 3.72( 78.75%)d 0.01( 0.11%) -0.0001 0.4598 -0.0083 0.0032 0.2831 -0.0212 -0.8403 -0.0261 0.0000 0.0000 -0.0259 0.0000 0.0000 -0.0045 -0.0199 ( 75.44%) -0.8685* H 3 s(100.00%) 0.9999 -0.0140 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 90.0 219.8 90.0 224.1 4.3 -- -- -- 2. BD ( 1) C 1 - O 4 90.0 345.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 2) C 1 - O 4 90.0 345.0 90.0 343.8 1.2 -- -- -- 4. BD ( 1) C 1 - H 5 90.0 110.4 90.0 106.2 4.3 -- -- -- 5. BD ( 1) O 2 - H 3 90.0 293.2 90.0 286.8 6.4 -- -- -- 9. LP ( 1) O 2 -- -- 90.0 170.4 -- -- -- -- 10. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 1) O 4 -- -- 90.0 344.8 -- -- -- -- 12. LP ( 2) O 4 -- -- 90.0 254.9 -- -- -- -- 46. BD*( 1) C 1 - O 4 90.0 345.0 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 2. BD ( 1) C 1 - O 4 / 25. RY*( 3) O 2 0.57 1.37 0.025 2. BD ( 1) C 1 - O 4 / 46. BD*( 1) C 1 - O 4 0.86 0.39 0.017 3. BD ( 2) C 1 - O 4 / 13. RY*( 1) C 1 1.06 1.73 0.038 4. BD ( 1) C 1 - H 5 / 24. RY*( 2) O 2 0.57 1.90 0.030 4. BD ( 1) C 1 - H 5 / 34. RY*( 1) O 4 1.87 1.83 0.052 4. BD ( 1) C 1 - H 5 / 45. BD*( 1) C 1 - O 2 0.62 0.93 0.022 4. BD ( 1) C 1 - H 5 / 49. BD*( 1) O 2 - H 3 3.94 0.96 0.055 5. BD ( 1) O 2 - H 3 / 13. RY*( 1) C 1 1.50 1.40 0.041 5. BD ( 1) O 2 - H 3 / 47. BD*( 2) C 1 - O 4 1.39 1.37 0.039 5. BD ( 1) O 2 - H 3 / 48. BD*( 1) C 1 - H 5 3.39 1.16 0.057 6. CR ( 1) C 1 / 45. BD*( 1) C 1 - O 2 0.55 10.57 0.069 6. CR ( 1) C 1 / 49. BD*( 1) O 2 - H 3 0.59 10.60 0.071 7. CR ( 1) O 2 / 13. RY*( 1) C 1 1.57 19.67 0.157 7. CR ( 1) O 2 / 14. RY*( 2) C 1 0.71 20.59 0.108 8. CR ( 1) O 4 / 13. RY*( 1) C 1 4.53 19.54 0.267 8. CR ( 1) O 4 / 14. RY*( 2) C 1 0.70 20.46 0.107 9. LP ( 1) O 2 / 13. RY*( 1) C 1 2.15 1.27 0.047 9. LP ( 1) O 2 / 16. RY*( 4) C 1 1.14 2.97 0.052 9. LP ( 1) O 2 / 47. BD*( 2) C 1 - O 4 6.58 1.24 0.081 9. LP ( 1) O 2 / 48. BD*( 1) C 1 - H 5 0.72 1.03 0.025 10. LP ( 2) O 2 / 15. RY*( 3) C 1 1.96 2.49 0.065 10. LP ( 2) O 2 / 19. RY*( 7) C 1 0.69 0.85 0.023 10. LP ( 2) O 2 / 46. BD*( 1) C 1 - O 4 49.18 0.34 0.115 11. LP ( 1) O 4 / 13. RY*( 1) C 1 9.90 1.35 0.103 11. LP ( 1) O 4 / 14. RY*( 2) C 1 1.73 2.27 0.056 11. LP ( 1) O 4 / 16. RY*( 4) C 1 0.55 3.05 0.037 11. LP ( 1) O 4 / 17. RY*( 5) C 1 0.54 3.34 0.038 11. LP ( 1) O 4 / 45. BD*( 1) C 1 - O 2 0.94 1.05 0.029 11. LP ( 1) O 4 / 48. BD*( 1) C 1 - H 5 1.58 1.11 0.038 12. LP ( 2) O 4 / 14. RY*( 2) C 1 2.50 1.83 0.063 12. LP ( 2) O 4 / 16. RY*( 4) C 1 0.79 2.62 0.042 12. LP ( 2) O 4 / 39. RY*( 6) O 4 0.85 2.24 0.041 12. LP ( 2) O 4 / 44. RY*( 1) H 5 0.60 0.87 0.021 12. LP ( 2) O 4 / 45. BD*( 1) C 1 - O 2 33.47 0.62 0.131 12. LP ( 2) O 4 / 48. BD*( 1) C 1 - H 5 19.71 0.68 0.106 46. BD*( 1) C 1 - O 4 / 15. RY*( 3) C 1 0.81 2.16 0.121 46. BD*( 1) C 1 - O 4 / 19. RY*( 7) C 1 1.03 0.52 0.067 46. BD*( 1) C 1 - O 4 / 20. RY*( 8) C 1 0.56 1.91 0.096 46. BD*( 1) C 1 - O 4 / 35. RY*( 2) O 4 0.59 1.06 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O2) 1. BD ( 1) C 1 - O 2 1.99785 -0.93875 2. BD ( 1) C 1 - O 4 1.99934 -0.39590 46(g),25(v) 3. BD ( 2) C 1 - O 4 1.99929 -1.09250 13(g) 4. BD ( 1) C 1 - H 5 1.98140 -0.57891 49(v),34(v),45(g),24(v) 5. BD ( 1) O 2 - H 3 1.98850 -0.75612 48(v),13(v),47(v) 6. CR ( 1) C 1 1.99970 -10.22365 49(v),45(g) 7. CR ( 1) O 2 1.99982 -19.02704 13(v),14(v) 8. CR ( 1) O 4 1.99981 -18.90100 13(v),14(v) 9. LP ( 1) O 2 1.97947 -0.62790 47(v),13(v),16(v),48(v) 10. LP ( 2) O 2 1.80903 -0.34422 46(v),15(v),19(v) 11. LP ( 1) O 4 1.98291 -0.70626 13(v),14(v),48(v),45(v) 16(v),17(v) 12. LP ( 2) O 4 1.83920 -0.27220 45(v),48(v),14(v),39(g) 16(v),44(r) 13. RY*( 1) C 1 0.01752 0.63914 14. RY*( 2) C 1 0.00754 1.56033 15. RY*( 3) C 1 0.00312 2.14802 16. RY*( 4) C 1 0.00208 2.34474 17. RY*( 5) C 1 0.00053 2.63310 18. RY*( 6) C 1 0.00003 2.16749 19. RY*( 7) C 1 0.00000 0.51046 20. RY*( 8) C 1 0.00000 1.90451 21. RY*( 9) C 1 0.00000 1.49352 22. RY*( 10) C 1 0.00000 2.06715 23. RY*( 1) O 2 0.00185 1.50282 24. RY*( 2) O 2 0.00073 1.31749 25. RY*( 3) O 2 0.00066 0.97256 26. RY*( 4) O 2 0.00011 1.11992 27. RY*( 5) O 2 0.00001 3.62473 28. RY*( 6) O 2 0.00001 2.38415 29. RY*( 7) O 2 0.00000 1.79813 30. RY*( 8) O 2 0.00000 1.77400 31. RY*( 9) O 2 0.00001 1.95477 32. RY*( 10) O 2 0.00001 2.16529 33. RY*( 1) H 3 0.00397 0.60189 34. RY*( 1) O 4 0.00259 1.24725 35. RY*( 2) O 4 0.00049 1.04922 36. RY*( 3) O 4 0.00031 1.66447 37. RY*( 4) O 4 0.00024 2.13458 38. RY*( 5) O 4 0.00001 2.88440 39. RY*( 6) O 4 0.00000 1.96990 40. RY*( 7) O 4 0.00000 1.83333 41. RY*( 8) O 4 0.00000 1.72330 42. RY*( 9) O 4 0.00001 1.86768 43. RY*( 10) O 4 0.00000 1.86715 44. RY*( 1) H 5 0.00295 0.59547 45. BD*( 1) C 1 - O 2 0.09721 0.34618 46. BD*( 1) C 1 - O 4 0.18736 -0.00722 19(g),15(g),35(g),20(g) 47. BD*( 2) C 1 - O 4 0.01601 0.61020 48. BD*( 1) C 1 - H 5 0.06022 0.40378 49. BD*( 1) O 2 - H 3 0.01810 0.37811 ------------------------------- Total Lewis 23.57633 ( 98.2347%) Valence non-Lewis 0.37889 ( 1.5787%) Rydberg non-Lewis 0.04477 ( 0.1866%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1H2O2\SBLOCK\10-Jan-2018\0\\# N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\Form ic Acid\\0,1\C\O,1,1.347567507\H,2,0.977643174,1,106.6621761\O,1,1.204 828819,2,125.1978479,3,0.,0\H,1,1.099630475,2,109.4084204,3,180.,0\\Ve rsion=EM64L-G09RevD.01\State=1-A'\HF=-189.7554574\RMSD=3.198e-09\Dipol e=-0.2162231,0.,0.5181437\Quadrupole=0.5216073,0.230763,-0.7523703,0., 3.2914808,0.\PG=CS [SG(C1H2O2)]\\@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 2.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 10 13:43:57 2018.