Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/104159/Gau-3429.inp" -scrdir="/scratch/webmo-13362/104159/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3430. 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 12-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------- CH2O2 Cs -------- 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=1649660. 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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0.03876 0.00967 0.00000 40 3PY -0.00014 0.00209 0.01087 0.00812 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.05847 42 4XX -0.00090 0.00829 0.00885 0.00245 0.00000 43 4YY 0.00001 -0.00019 -0.00025 0.00012 0.00000 44 4ZZ 0.00000 -0.00031 -0.00062 -0.00005 0.00000 45 4XY -0.00014 0.00090 0.00167 0.00194 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00567 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00033 48 5 H 1S -0.00213 0.03750 0.01194 0.08156 0.00000 49 2S -0.00151 0.02022 0.00850 0.04312 0.00000 6 7 8 9 10 6 3S 0.17094 7 3PX 0.00000 0.02963 8 3PY 0.00000 0.00000 0.05565 9 3PZ 0.00000 0.00000 0.00000 0.07551 10 4XX -0.00674 0.00000 0.00000 0.00000 0.00352 11 4YY 0.00484 0.00000 0.00000 0.00000 -0.00096 12 4ZZ -0.00603 0.00000 0.00000 0.00000 -0.00018 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00098 -0.00034 0.00055 0.00000 -0.00012 17 2S -0.01493 0.00212 -0.00595 0.00000 0.00228 18 2PX 0.00874 -0.00117 0.00343 0.00000 -0.00136 19 2PY 0.00292 0.00568 -0.00049 0.00000 0.00382 20 2PZ 0.00000 0.00000 0.00000 0.01053 0.00000 21 3S -0.06585 -0.00847 -0.02398 0.00000 0.00854 22 3PX 0.01729 0.00578 0.00172 0.00000 -0.00153 23 3PY 0.00147 0.00627 -0.00173 0.00000 0.00463 24 3PZ 0.00000 0.00000 0.00000 0.02202 0.00000 25 4XX 0.00275 -0.00075 0.00168 0.00000 -0.00016 26 4YY 0.00064 0.00058 -0.00049 0.00000 -0.00038 27 4ZZ -0.00003 0.00077 0.00042 0.00000 -0.00002 28 4XY 0.00044 0.00003 0.00001 0.00000 0.00028 29 4XZ 0.00000 0.00000 0.00000 0.00083 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 31 3 H 1S -0.00060 -0.00307 -0.00206 0.00000 -0.00013 32 2S 0.00794 0.00041 0.00259 0.00000 -0.00139 33 4 O 1S 0.00103 0.00023 0.00002 0.00000 -0.00073 34 2S -0.01725 -0.00579 -0.00092 0.00000 0.00793 35 2PX 0.01751 -0.00066 0.00185 0.00000 -0.00044 36 2PY -0.00097 0.00659 0.02152 0.00000 0.00324 37 2PZ 0.00000 0.00000 0.00000 0.02716 0.00000 38 3S -0.06912 -0.02285 -0.00002 0.00000 0.01088 39 3PX 0.03059 -0.00003 0.00323 0.00000 -0.00076 40 3PY -0.00437 0.01096 0.04732 0.00000 0.00296 41 3PZ 0.00000 0.00000 0.00000 0.05765 0.00000 42 4XX 0.00435 0.00016 0.00036 0.00000 -0.00010 43 4YY 0.00025 0.00126 -0.00026 0.00000 -0.00008 44 4ZZ -0.00012 0.00039 -0.00004 0.00000 -0.00005 45 4XY 0.00012 0.00006 0.00128 0.00000 0.00016 46 4XZ 0.00000 0.00000 0.00000 0.00195 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 48 5 H 1S 0.05470 0.00691 0.02384 0.00000 -0.00235 49 2S 0.05984 0.00862 0.00343 0.00000 -0.00605 11 12 13 14 15 11 4YY 0.00379 12 4ZZ 0.00030 0.00173 13 4XY 0.00000 0.00000 0.00681 14 4XZ 0.00000 0.00000 0.00000 0.00327 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 16 2 O 1S 0.00002 0.00000 -0.00028 0.00000 0.00000 17 2S -0.00039 -0.00020 0.00436 0.00000 0.00000 18 2PX 0.00216 -0.00036 0.00585 0.00000 0.00000 19 2PY -0.00103 -0.00028 0.00231 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00305 0.00131 21 3S -0.00522 -0.00089 0.00534 0.00000 0.00000 22 3PX 0.00262 -0.00167 0.00176 0.00000 0.00000 23 3PY -0.00199 -0.00106 0.00014 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00468 0.00181 25 4XX 0.00031 -0.00010 0.00020 0.00000 0.00000 26 4YY 0.00014 0.00002 -0.00016 0.00000 0.00000 27 4ZZ 0.00001 0.00002 -0.00012 0.00000 0.00000 28 4XY -0.00017 -0.00008 0.00003 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00021 0.00020 30 4YZ 0.00000 0.00000 0.00000 -0.00010 -0.00001 31 3 H 1S 0.00064 0.00001 -0.00001 0.00000 0.00000 32 2S 0.00222 0.00025 -0.00052 0.00000 0.00000 33 4 O 1S 0.00003 0.00000 -0.00016 0.00000 0.00000 34 2S -0.00105 -0.00057 0.00149 0.00000 0.00000 35 2PX -0.00172 -0.00102 0.00422 0.00000 0.00000 36 2PY 0.00073 -0.00010 0.00544 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00657 0.00019 38 3S -0.00230 -0.00107 0.00078 0.00000 0.00000 39 3PX -0.00311 -0.00253 0.00092 0.00000 0.00000 40 3PY -0.00080 -0.00026 0.00709 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00633 0.00011 42 4XX -0.00027 -0.00025 0.00025 0.00000 0.00000 43 4YY 0.00001 0.00001 0.00005 0.00000 0.00000 44 4ZZ 0.00001 0.00003 -0.00004 0.00000 0.00000 45 4XY 0.00006 -0.00003 0.00031 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00074 0.00006 47 4YZ 0.00000 0.00000 0.00000 0.00007 -0.00001 48 5 H 1S 0.00712 -0.00037 0.00358 0.00000 0.00000 49 2S 0.00842 0.00059 0.00105 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07518 17 2S -0.04209 0.51758 18 2PX 0.00000 0.00000 0.69451 19 2PY 0.00000 0.00000 0.00000 0.56284 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.76975 21 3S -0.03931 0.43612 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.22431 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.14532 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.27850 25 4XX -0.00041 -0.00463 0.00000 0.00000 0.00000 26 4YY -0.00074 0.00725 0.00000 0.00000 0.00000 27 4ZZ -0.00042 -0.00417 0.00000 0.00000 0.00000 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 -0.00102 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 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/104159/Gau-3430.EIn" output file "/scratch/webmo-13362/104159/Gau-3430.EOu" message file "/scratch/webmo-13362/104159/Gau-3430.EMs" fchk file "/scratch/webmo-13362/104159/Gau-3430.EFC" mat. el file "/scratch/webmo-13362/104159/Gau-3430.EUF" Writing Wrt12E file "/scratch/webmo-13362/104159/Gau-3430.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1225 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: CH2O2 Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.32989 2 C 1 s Val( 2s) 0.88846 -0.17329 3 C 1 s Ryd( 3s) 0.00663 1.10719 4 C 1 s Ryd( 4s) 0.00029 3.44355 5 C 1 px Val( 2p) 0.71483 0.05299 6 C 1 px Ryd( 3p) 0.01933 0.57404 7 C 1 py Val( 2p) 0.96312 -0.06294 8 C 1 py Ryd( 3p) 0.00280 0.67955 9 C 1 pz Val( 2p) 0.74886 -0.14425 10 C 1 pz Ryd( 3p) 0.00143 0.50465 11 C 1 dxy Ryd( 3d) 0.00491 2.38561 12 C 1 dxz Ryd( 3d) 0.00290 2.12201 13 C 1 dyz Ryd( 3d) 0.00065 1.80077 14 C 1 dx2y2 Ryd( 3d) 0.00272 2.40785 15 C 1 dz2 Ryd( 3d) 0.00061 2.18227 16 O 2 s Cor( 1s) 2.00000 -19.21144 17 O 2 s Val( 2s) 1.70167 -0.78533 18 O 2 s Ryd( 3s) 0.00145 1.60577 19 O 2 s Ryd( 4s) 0.00006 3.60910 20 O 2 px Val( 2p) 1.71967 -0.35409 21 O 2 px Ryd( 3p) 0.00112 1.03432 22 O 2 py Val( 2p) 1.46453 -0.32753 23 O 2 py Ryd( 3p) 0.00161 1.16558 24 O 2 pz Val( 2p) 1.80658 -0.34260 25 O 2 pz Ryd( 3p) 0.00082 0.91455 26 O 2 dxy Ryd( 3d) 0.00331 2.39978 27 O 2 dxz Ryd( 3d) 0.00264 1.82839 28 O 2 dyz Ryd( 3d) 0.00001 1.76556 29 O 2 dx2y2 Ryd( 3d) 0.00204 2.04873 30 O 2 dz2 Ryd( 3d) 0.00197 2.07853 31 H 3 s Val( 1s) 0.50054 0.09851 32 H 3 s Ryd( 2s) 0.00387 0.64448 33 O 4 s Cor( 1s) 2.00000 -19.15452 34 O 4 s Val( 2s) 1.71749 -0.69168 35 O 4 s Ryd( 3s) 0.00127 1.71255 36 O 4 s Ryd( 4s) 0.00005 3.44422 37 O 4 px Val( 2p) 1.59966 -0.28910 38 O 4 px Ryd( 3p) 0.00060 1.19185 39 O 4 py Val( 2p) 1.81683 -0.27138 40 O 4 py Ryd( 3p) 0.00189 1.08961 41 O 4 pz Val( 2p) 1.43135 -0.25820 42 O 4 pz Ryd( 3p) 0.00044 0.98091 43 O 4 dxy Ryd( 3d) 0.00433 2.15459 44 O 4 dxz Ryd( 3d) 0.00403 1.97812 45 O 4 dyz Ryd( 3d) 0.00027 1.81627 46 O 4 dx2y2 Ryd( 3d) 0.00472 2.32250 47 O 4 dz2 Ryd( 3d) 0.00149 2.00806 48 H 5 s Val( 1s) 0.84317 0.01892 49 H 5 s Ryd( 2s) 0.00293 0.61241 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.64244 2.00000 3.31528 0.04228 5.35756 O 2 -0.70750 2.00000 6.69245 0.01505 8.70750 H 3 0.49559 0.00000 0.50054 0.00387 0.50441 O 4 -0.58443 2.00000 6.56533 0.01910 8.58443 H 5 0.15389 0.00000 0.84317 0.00293 0.84611 ==================================================================== * Total * 0.00000 5.99999 17.91678 0.08323 24.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9999% of 6) Valence 17.91678 ( 99.5376% of 18) Natural Minimal Basis 23.91677 ( 99.6532% of 24) Natural Rydberg Basis 0.08323 ( 0.3468% 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( 0.01) H 5 1s( 0.84) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 21.59387 2.40613 3 3 0 6 4 4 2 2 1.88 21.59387 2.40613 3 3 0 6 4 4 3 2 1.86 22.38540 1.61460 3 4 0 5 3 3 4 2 1.83 23.20469 0.79531 3 5 0 4 1 1 5 2 1.80 23.57819 0.42181 3 5 0 4 0 1 6 2 1.54 23.57819 0.42181 3 5 0 4 0 1 7 2 1.51 23.08414 0.91586 3 4 0 5 0 3 8 2 1.43 22.52047 1.47953 3 3 0 6 0 3 9 2 1.40 21.94592 2.05408 3 2 0 7 0 3 10 2 1.80 23.57819 0.42181 3 5 0 4 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 17.57820 ( 97.657% of 18) ================== ============================= Total Lewis 23.57819 ( 98.242% of 24) ----------------------------------------------------- Valence non-Lewis 0.37774 ( 1.574% of 24) Rydberg non-Lewis 0.04407 ( 0.184% of 24) ================== ============================= Total non-Lewis 0.42181 ( 1.758% of 24) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.97955) LP ( 1) O 2 s( 46.10%)p 1.17( 53.81%)d 0.00( 0.09%) 0.0000 0.6790 0.0051 0.0019 -0.7231 0.0082 0.1228 -0.0043 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0265 0.0090 5. (1.80939) LP ( 2) O 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0109 0.0000 0.0379 0.0001 0.0000 0.0000 6. (1.98321) LP ( 1) O 4 s( 59.80%)p 0.67( 40.15%)d 0.00( 0.05%) 0.0000 0.7732 0.0128 -0.0001 0.6118 0.0000 -0.1646 -0.0011 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0175 0.0125 7. (1.83837) LP ( 2) O 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0001 0.0061 0.0016 -0.2598 -0.0036 -0.9644 -0.0109 0.0000 0.0000 0.0419 0.0000 0.0000 0.0210 -0.0004 8. (1.99714) BD ( 1) C 1- O 2 ( 30.95%) 0.5563* C 1 s( 27.76%)p 2.59( 71.98%)d 0.01( 0.27%) 0.0000 0.5260 -0.0279 0.0073 -0.5849 -0.0532 -0.6116 -0.0280 0.0000 0.0000 0.0471 0.0000 0.0000 0.0034 -0.0209 ( 69.05%) 0.8310* O 2 s( 32.93%)p 2.03( 66.90%)d 0.01( 0.17%) 0.0000 0.5738 -0.0051 0.0016 0.6271 -0.0006 0.5249 0.0137 0.0000 0.0000 0.0275 0.0000 0.0000 0.0185 -0.0245 9. (1.99934) BD ( 1) C 1- O 4 ( 31.10%) 0.5577* C 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0427 0.0000 0.0503 -0.0152 0.0000 0.0000 ( 68.90%) 0.8301* O 4 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0083 0.0000 -0.0534 0.0129 0.0000 0.0000 10. (1.99921) BD ( 2) C 1- O 4 ( 34.02%) 0.5833* C 1 s( 34.86%)p 1.86( 64.97%)d 0.00( 0.17%) 0.0000 0.5883 -0.0499 0.0047 0.7678 0.0752 -0.2332 -0.0102 0.0000 0.0000 -0.0236 0.0000 0.0000 0.0306 -0.0148 ( 65.98%) 0.8123* O 4 s( 40.21%)p 1.48( 59.39%)d 0.01( 0.40%) 0.0000 0.6337 -0.0238 0.0005 -0.7440 0.0137 0.2003 -0.0039 0.0000 0.0000 -0.0260 0.0000 0.0000 0.0497 -0.0298 11. (1.98333) BD ( 1) C 1- H 5 ( 59.28%) 0.7699* C 1 s( 37.62%)p 1.65( 62.26%)d 0.00( 0.11%) 0.0000 0.6119 0.0417 -0.0049 -0.2395 0.0125 0.7515 -0.0183 0.0000 0.0000 -0.0247 0.0000 0.0000 -0.0202 -0.0110 ( 40.72%) 0.6382* H 5 s(100.00%) 0.9999 0.0115 12. (1.98865) BD ( 1) O 2- H 3 ( 75.52%) 0.8691* O 2 s( 20.93%)p 3.77( 78.86%)d 0.01( 0.21%) 0.0000 0.4573 -0.0100 -0.0050 0.2861 -0.0186 -0.8401 -0.0248 0.0000 0.0000 -0.0372 0.0000 0.0000 -0.0076 -0.0253 ( 24.48%) 0.4947* H 3 s(100.00%) 0.9999 -0.0140 ---------------- non-Lewis ---------------------------------------------------- 13. (0.09708) BD*( 1) C 1- O 2 ( 69.05%) 0.8310* C 1 s( 27.76%)p 2.59( 71.98%)d 0.01( 0.27%) 0.0000 0.5260 -0.0279 0.0073 -0.5849 -0.0532 -0.6116 -0.0280 0.0000 0.0000 0.0471 0.0000 0.0000 0.0034 -0.0209 ( 30.95%) -0.5563* O 2 s( 32.93%)p 2.03( 66.90%)d 0.01( 0.17%) 0.0000 0.5738 -0.0051 0.0016 0.6271 -0.0006 0.5249 0.0137 0.0000 0.0000 0.0275 0.0000 0.0000 0.0185 -0.0245 14. (0.18689) BD*( 1) C 1- O 4 ( 68.90%) 0.8301* C 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0427 0.0000 0.0503 -0.0152 0.0000 0.0000 ( 31.10%) -0.5577* O 4 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0083 0.0000 -0.0534 0.0129 0.0000 0.0000 15. (0.01597) BD*( 2) C 1- O 4 ( 65.98%) 0.8123* C 1 s( 34.86%)p 1.86( 64.97%)d 0.00( 0.17%) 0.0000 0.5883 -0.0499 0.0047 0.7678 0.0752 -0.2332 -0.0102 0.0000 0.0000 -0.0236 0.0000 0.0000 0.0306 -0.0148 ( 34.02%) -0.5833* O 4 s( 40.21%)p 1.48( 59.39%)d 0.01( 0.40%) 0.0000 0.6337 -0.0238 0.0005 -0.7440 0.0137 0.2003 -0.0039 0.0000 0.0000 -0.0260 0.0000 0.0000 0.0497 -0.0298 16. (0.05964) BD*( 1) C 1- H 5 ( 40.72%) 0.6382* C 1 s( 37.62%)p 1.65( 62.26%)d 0.00( 0.11%) 0.0000 -0.6119 -0.0417 0.0049 0.2395 -0.0125 -0.7515 0.0183 0.0000 0.0000 0.0247 0.0000 0.0000 0.0202 0.0110 ( 59.28%) -0.7699* H 5 s(100.00%) -0.9999 -0.0115 17. (0.01816) BD*( 1) O 2- H 3 ( 24.48%) 0.4947* O 2 s( 20.93%)p 3.77( 78.86%)d 0.01( 0.21%) 0.0000 -0.4573 0.0100 0.0050 -0.2861 0.0186 0.8401 0.0248 0.0000 0.0000 0.0372 0.0000 0.0000 0.0076 0.0253 ( 75.52%) -0.8691* H 3 s(100.00%) -0.9999 0.0140 18. (0.01731) RY ( 1) C 1 s( 1.76%)p51.93( 91.40%)d 3.88( 6.83%) 0.0000 0.0229 0.1246 0.0393 0.0975 -0.9481 0.0281 -0.0701 0.0000 0.0000 0.2587 0.0000 0.0000 0.0127 -0.0358 19. (0.00818) RY ( 2) C 1 s( 32.91%)p 0.60( 19.76%)d 1.44( 47.33%) 0.0000 0.0280 0.5730 0.0030 0.0073 -0.1306 -0.0676 0.4195 0.0000 0.0000 -0.6184 0.0000 0.0000 -0.2980 0.0449 20. (0.00327) RY ( 3) C 1 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0420 0.0345 0.0000 0.9526 0.2993 0.0000 0.0000 21. (0.00207) RY ( 4) C 1 s( 12.21%)p 1.89( 23.11%)d 5.30( 64.68%) 0.0000 0.0103 0.2422 0.2516 -0.0183 0.0601 0.0097 0.4765 0.0000 0.0000 0.1511 0.0000 0.0000 0.7867 -0.0716 22. (0.00050) RY ( 5) C 1 s( 51.72%)p 0.17( 8.83%)d 0.76( 39.45%) 0.0000 0.0037 0.5658 0.4440 0.0289 0.2461 -0.0213 -0.1627 0.0000 0.0000 0.5305 0.0000 0.0000 -0.3340 0.0381 23. (0.00000) RY ( 6) C 1 s( 86.89%)p 0.01( 0.97%)d 0.14( 12.14%) 24. (0.00000) RY ( 7) C 1 s( 7.50%)p 5.32( 39.90%)d 7.01( 52.60%) 25. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 26. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 27. (0.00000) RY (10) C 1 s( 6.77%)p 2.48( 16.81%)d11.29( 76.42%) 28. (0.00170) RY ( 1) O 2 s( 71.67%)p 0.36( 25.46%)d 0.04( 2.88%) 0.0000 0.0033 0.8453 -0.0464 0.0121 0.2630 -0.0052 -0.4304 0.0000 0.0000 0.1209 0.0000 0.0000 0.1012 0.0628 29. (0.00066) RY ( 2) O 2 s( 0.00%)p 1.00( 91.15%)d 0.10( 8.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9547 0.0000 0.2669 0.1312 0.0000 0.0000 30. (0.00059) RY ( 3) O 2 s( 16.96%)p 4.11( 69.66%)d 0.79( 13.38%) 0.0000 -0.0036 0.4031 -0.0843 0.0038 -0.7993 0.0069 0.2402 0.0000 0.0000 0.0460 0.0000 0.0000 -0.3629 0.0010 31. (0.00007) RY ( 4) O 2 s( 10.24%)p 8.17( 83.66%)d 0.60( 6.10%) 32. (0.00001) RY ( 5) O 2 s( 46.16%)p 0.26( 12.10%)d 0.90( 41.74%) 33. (0.00000) RY ( 6) O 2 s( 39.02%)p 0.12( 4.85%)d 1.44( 56.13%) 34. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00( 7.39%)d12.53( 92.61%) 35. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 1.60%)d61.60( 98.40%) 36. (0.00000) RY ( 9) O 2 s( 9.10%)p 0.46( 4.17%)d 9.53( 86.73%) 37. (0.00000) RY (10) O 2 s( 6.90%)p 0.08( 0.54%)d13.42( 92.56%) 38. (0.00397) RY ( 1) H 3 s(100.00%) 0.0140 0.9999 39. (0.00195) RY ( 1) O 4 s( 3.97%)p23.86( 94.80%)d 0.31( 1.23%) 0.0000 0.0031 0.1825 0.0801 -0.0081 -0.3391 0.0177 -0.9125 0.0000 0.0000 0.0904 0.0000 0.0000 -0.0573 0.0287 40. (0.00045) RY ( 2) O 4 s( 0.00%)p 1.00( 95.23%)d 0.05( 4.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 0.9758 0.0000 0.1406 0.1671 0.0000 0.0000 41. (0.00018) RY ( 3) O 4 s( 32.69%)p 1.80( 58.93%)d 0.26( 8.37%) 0.0000 0.0147 0.5648 -0.0880 -0.0372 -0.6740 0.0028 0.3656 0.0000 0.0000 -0.0947 0.0000 0.0000 -0.2204 0.1618 42. (0.00010) RY ( 4) O 4 s( 55.74%)p 0.35( 19.28%)d 0.45( 24.98%) 0.0000 0.0094 -0.5138 0.5416 -0.0093 -0.4098 0.0166 0.1563 0.0000 0.0000 0.4668 0.0000 0.0000 -0.1600 0.0798 43. (0.00001) RY ( 5) O 4 s( 35.81%)p 0.05( 1.73%)d 1.74( 62.46%) 44. (0.00000) RY ( 6) O 4 s( 57.28%)p 0.23( 13.24%)d 0.51( 29.48%) 45. (0.00000) RY ( 7) O 4 s( 0.00%)p 1.00( 2.32%)d42.18( 97.68%) 46. (0.00000) RY ( 8) O 4 s( 0.00%)p 1.00( 2.76%)d35.29( 97.24%) 47. (0.00000) RY ( 9) O 4 s( 12.24%)p 0.91( 11.19%)d 6.25( 76.57%) 48. (0.00000) RY (10) O 4 s( 2.24%)p 0.68( 1.52%)d42.92( 96.23%) 49. (0.00304) RY ( 1) H 5 s(100.00%) -0.0115 0.9999 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) O 2 -- -- 90.0 169.1 -- -- -- -- 5. LP ( 2) O 2 -- -- 0.5 356.6 -- -- -- -- 6. LP ( 1) O 4 -- -- 90.0 345.0 -- -- -- -- 7. LP ( 2) O 4 -- -- 90.0 254.4 -- -- -- -- 8. BD ( 1) C 1- O 2 90.0 219.8 90.0 224.8 4.9 -- -- -- 9. BD ( 1) C 1- O 4 90.0 345.0 2.0 347.9 88.0 0.6 166.6 89.4 10. BD ( 2) C 1- O 4 90.0 345.0 90.0 343.2 1.8 -- -- -- 11. BD ( 1) C 1- H 5 90.0 110.4 90.0 108.7 1.8 -- -- -- 12. BD ( 1) O 2- H 3 90.0 293.2 90.0 289.1 4.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) O 2 15. BD*( 2) C 1- O 4 6.25 1.17 0.076 4. LP ( 1) O 2 16. BD*( 1) C 1- H 5 1.05 0.96 0.028 4. LP ( 1) O 2 18. RY ( 1) C 1 1.51 1.23 0.038 4. LP ( 1) O 2 21. RY ( 4) C 1 0.97 2.79 0.047 5. LP ( 2) O 2 14. BD*( 1) C 1- O 4 48.56 0.34 0.115 5. LP ( 2) O 2 20. RY ( 3) C 1 2.00 2.44 0.062 5. LP ( 2) O 2 26. RY ( 9) C 1 0.74 0.86 0.023 6. LP ( 1) O 4 13. BD*( 1) C 1- O 2 0.69 0.92 0.023 6. LP ( 1) O 4 16. BD*( 1) C 1- H 5 1.25 0.97 0.031 6. LP ( 1) O 4 18. RY ( 1) C 1 6.02 1.24 0.077 6. LP ( 1) O 4 19. RY ( 2) C 1 1.43 2.15 0.049 6. LP ( 1) O 4 21. RY ( 4) C 1 0.63 2.80 0.037 7. LP ( 2) O 4 13. BD*( 1) C 1- O 2 34.95 0.62 0.132 7. LP ( 2) O 4 16. BD*( 1) C 1- H 5 19.75 0.67 0.103 7. LP ( 2) O 4 18. RY ( 1) C 1 0.66 0.94 0.022 7. LP ( 2) O 4 19. RY ( 2) C 1 3.29 1.85 0.070 7. LP ( 2) O 4 21. RY ( 4) C 1 0.90 2.50 0.042 7. LP ( 2) O 4 43. RY ( 5) O 4 0.65 2.70 0.037 9. BD ( 1) C 1- O 4 14. BD*( 1) C 1- O 4 0.94 0.39 0.017 9. BD ( 1) C 1- O 4 29. RY ( 2) O 2 0.56 1.36 0.025 11. BD ( 1) C 1- H 5 17. BD*( 1) O 2- H 3 3.66 0.93 0.052 11. BD ( 1) C 1- H 5 39. RY ( 1) O 4 1.46 1.73 0.045 12. BD ( 1) O 2- H 3 15. BD*( 2) C 1- O 4 1.68 1.33 0.042 12. BD ( 1) O 2- H 3 16. BD*( 1) C 1- H 5 3.27 1.12 0.054 12. BD ( 1) O 2- H 3 18. RY ( 1) C 1 1.04 1.39 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.32989 2. CR ( 1) O 2 2.00000 -19.21144 3. CR ( 1) O 4 2.00000 -19.15452 4. LP ( 1) O 2 1.97955 -0.55487 15(v),18(v),16(v),21(v) 5. LP ( 2) O 2 1.80939 -0.34455 14(v),20(v),26(v) 6. LP ( 1) O 4 1.98321 -0.57175 18(v),19(v),16(v),13(v) 21(v) 7. LP ( 2) O 4 1.83837 -0.27167 13(v),16(v),19(v),21(v) 18(v),43(g) 8. BD ( 1) C 1- O 2 1.99714 -0.84027 9. BD ( 1) C 1- O 4 1.99934 -0.39590 14(g),29(v) 10. BD ( 2) C 1- O 4 1.99921 -0.93271 11. BD ( 1) C 1- H 5 1.98333 -0.55271 17(v),39(v) 12. BD ( 1) O 2- H 3 1.98865 -0.71519 16(v),15(v),18(v) ------ non-Lewis ---------------------------------- 13. BD*( 1) C 1- O 2 0.09708 0.35237 14. BD*( 1) C 1- O 4 0.18689 -0.00555 15. BD*( 2) C 1- O 4 0.01597 0.61262 16. BD*( 1) C 1- H 5 0.05964 0.40133 17. BD*( 1) O 2- H 3 0.01816 0.37427 18. RY ( 1) C 1 0.01731 0.67175 19. RY ( 2) C 1 0.00818 1.57635 20. RY ( 3) C 1 0.00327 2.09404 21. RY ( 4) C 1 0.00207 2.23048 22. RY ( 5) C 1 0.00050 2.53192 23. RY ( 6) C 1 0.00000 2.21649 24. RY ( 7) C 1 0.00000 1.50768 25. RY ( 8) C 1 0.00000 1.82012 26. RY ( 9) C 1 0.00000 0.51182 27. RY (10) C 1 0.00000 1.98163 28. RY ( 1) O 2 0.00170 1.51975 29. RY ( 2) O 2 0.00066 0.96276 30. RY ( 3) O 2 0.00059 1.36955 31. RY ( 4) O 2 0.00007 1.14499 32. RY ( 5) O 2 0.00001 2.72045 33. RY ( 6) O 2 0.00000 2.68098 34. RY ( 7) O 2 0.00000 1.78752 35. RY ( 8) O 2 0.00000 1.76018 36. RY ( 9) O 2 0.00000 2.26308 37. RY (10) O 2 0.00000 2.24024 38. RY ( 1) H 3 0.00397 0.63523 39. RY ( 1) O 4 0.00195 1.17583 40. RY ( 2) O 4 0.00045 1.00653 41. RY ( 3) O 4 0.00018 1.41967 42. RY ( 4) O 4 0.00010 2.44481 43. RY ( 5) O 4 0.00001 2.42990 44. RY ( 6) O 4 0.00000 2.16098 45. RY ( 7) O 4 0.00000 1.98271 46. RY ( 8) O 4 0.00000 1.78649 47. RY ( 9) O 4 0.00000 2.24669 48. RY (10) O 4 0.00000 2.04087 49. RY ( 1) H 5 0.00304 0.60649 ------------------------------- Total Lewis 23.57819 ( 98.2425%) Valence non-Lewis 0.37774 ( 1.5739%) Rydberg non-Lewis 0.04407 ( 0.1836%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 4 2 END BOND S 1 2 D 1 4 S 1 5 S 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 886109 words of 99980683 available 5 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 13 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 2.05 kcal/mol for reference 2 Reference 1: rho*=0.42181, f(w)=0.92310 converged after 45 iterations Reference 2: rho*=0.79531, f(w)=0.95970 converged after 18 iterations Multi-ref( 2): D(W)=0.08201, F(W)=0.07705 converged after 226 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.73291 0.42181 0.04791 0.92310 0.95273 0.95273 2 0.26709 0.79531 0.11683 0.95970 0.96948 0.96948 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. C 0 1 0 2 1 2. O 1 2 1 0 0 3. H 0 1 0 0 0 4. O 2 0 0 2 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 68.18 2*(2) 23.38 C 1- O 2, ( C 1- O 4), ( O 2), O 4 3 3.85 ( C 1- O 2), C 1- O 4, O 2, ( O 4) 4 (2) 2.40 C 1- O 4, ( C 1- H 5), ( O 4), H 5 5 0.77 C 1- O 2, ( C 1- H 5), ( O 2), H 5 6 0.63 C 1- O 2, ( C 1- H 5), ( O 2- H 3), H 3 7 0.24 C 1- O 2, C 1- O 2, ( C 1- O 4), ( C 1- O 4), ( O 2), ( O 2), O 4, O 4 8 0.23 C 1- O 2, C 1- O 2, ( C 1- O 4), ( C 1- H 5), ( O 2- H 3), ( O 2), H 3, O 4 9 0.22 C 1- O 2, ( C 1- O 4), ( O 2- H 3), O 4 10-11 0.09 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 1.2229 0.0000 1.8184 0.9588 c --- 0.6422 0.0000 1.1076 0.7809 i --- 0.5807 0.0000 0.7108 0.1779 2. O t 1.2229 1.7889 0.9883 0.0000 0.0000 c 0.6422 --- 0.4838 0.0000 0.0000 i 0.5807 --- 0.5045 0.0000 0.0000 3. H t 0.0000 0.9883 0.0086 0.0000 0.0000 c 0.0000 0.4838 --- 0.0000 0.0000 i 0.0000 0.5045 --- 0.0000 0.0000 4. O t 1.8184 0.0000 0.0000 2.1816 0.0000 c 1.1076 0.0000 0.0000 --- 0.0000 i 0.7108 0.0000 0.0000 --- 0.0000 5. H t 0.9588 0.0000 0.0000 0.0000 0.0326 c 0.7809 0.0000 0.0000 0.0000 --- i 0.1779 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 2.5307 1.4693 2. O 2.2111 1.1259 1.0852 3. H 0.9883 0.4838 0.5045 4. O 1.8184 1.1076 0.7108 5. H 0.9588 0.7809 0.1779 $NRTSTR STR ! Wgt = 68.18% LONE 2 2 4 2 END BOND S 1 2 D 1 4 S 1 5 S 2 3 END END STR ! Wgt = 23.38% LONE 2 1 4 3 END BOND D 1 2 S 1 4 S 1 5 S 2 3 END END $END Maximum scratch memory used by NBO was 1032657 words Maximum scratch memory used by G09NBO was 20577 words Read Unf file /scratch/webmo-13362/104159/Gau-3430.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH2O2 Cs NAtoms= 5 NBasis= 49 NBsUse= 49 ICharg= 0 Multip= 1 NE= 24 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 4000 N= 5 0 0 0 0 Recovered energy= -189.755457444 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C1H2O2\BESSELMAN\12-Apr-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \CH2O2 Cs\\0,1\C\O,1,1.347567507\H,2,0.977643174,1,106.6621761\O,1,1.2 04828819,2,125.1978479,3,0.,0\H,1,1.099630475,2,109.4084204,3,180.,0\\ Version=EM64L-G09RevD.01\State=1-A'\HF=-189.7554574\RMSD=3.198e-09\Dip ole=-0.2162231,0.,0.5181437\Quadrupole=0.5216073,0.230763,-0.7523703,0 .,3.2914808,0.\PG=CS [SG(C1H2O2)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 16.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 12 14:00:22 2017.