Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359121/Gau-27752.inp" -scrdir="/scratch/webmo-13362/359121/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27753. 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 6-Apr-2019 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(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=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; -------------------- Acetaldehyde (C2H4O) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.5032 B2 1.22352 B3 1.10918 B4 1.09514 B5 1.09512 B6 1.09041 A1 124.31296 A2 115.35399 A3 109.8441 A4 109.84992 A5 109.81832 D1 -179.99916 D2 121.12737 D3 -121.21794 D4 -0.04228 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.503199 3 8 0 1.010588 0.000000 2.192911 4 1 0 -1.002341 -0.000015 1.978159 5 1 0 -0.532508 -0.881797 -0.371759 6 1 0 -0.533873 0.880907 -0.371858 7 1 0 1.025828 0.000757 -0.369691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503199 0.000000 3 O 2.414570 1.223516 0.000000 4 H 2.217612 1.109178 2.024353 0.000000 5 H 1.095142 2.139299 3.120296 2.553507 0.000000 6 H 1.095124 2.139359 3.120801 2.553050 1.762705 7 H 1.090410 2.135425 2.562647 3.102559 1.790898 6 7 6 H 0.000000 7 H 1.790904 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170217 -0.150617 -0.000010 2 6 0 0.226129 0.406002 -0.000011 3 8 0 1.241024 -0.277357 0.000004 4 1 0 0.296171 1.512966 -0.000012 5 1 0 -1.712737 0.206393 0.881779 6 1 0 -1.713325 0.207599 -0.880925 7 1 0 -1.133776 -1.240418 -0.000751 --------------------------------------------------------------------- Rotational constants (GHZ): 56.4530568 10.0737461 9.0264481 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 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 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.3455970841 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.75D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=1893153. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -152.913349263 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully in-core method, ICMem= 8353136. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1725626286D-01 E2= -0.5451125169D-01 alpha-beta T2 = 0.1044596338D+00 E2= -0.3245476747D+00 beta-beta T2 = 0.1725626286D-01 E2= -0.5451125169D-01 ANorm= 0.1067226386D+01 E2 = -0.4335701781D+00 EUMP2 = -0.15334691944149D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56735 -11.34027 -11.24314 -1.38220 -1.02120 Alpha occ. eigenvalues -- -0.80080 -0.66927 -0.61783 -0.60307 -0.55932 Alpha occ. eigenvalues -- -0.49520 -0.42370 Alpha virt. eigenvalues -- 0.15117 0.24607 0.27583 0.29993 0.30311 Alpha virt. eigenvalues -- 0.41868 0.44652 0.74591 0.75554 0.79059 Alpha virt. eigenvalues -- 0.80603 0.90736 0.95961 0.97449 1.10518 Alpha virt. eigenvalues -- 1.11566 1.11775 1.18622 1.19949 1.29477 Alpha virt. eigenvalues -- 1.35367 1.47947 1.66638 1.72096 1.80896 Alpha virt. eigenvalues -- 1.98198 2.10701 2.11034 2.14587 2.37173 Alpha virt. eigenvalues -- 2.37310 2.48005 2.62856 2.67903 2.88047 Alpha virt. eigenvalues -- 2.90896 3.19554 3.30378 4.21590 4.48574 Alpha virt. eigenvalues -- 4.74955 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.56735 -11.34027 -11.24314 -1.38220 -1.02120 1 1 C 1S 0.00000 0.00326 0.99569 -0.01718 -0.17661 2 2S 0.00001 0.00024 0.02874 0.03197 0.32794 3 2PX -0.00001 -0.00016 0.00010 0.02614 0.03900 4 2PY 0.00002 -0.00006 0.00021 0.00443 0.02864 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S -0.00016 0.00258 -0.01543 0.01468 0.32301 7 3PX -0.00011 0.00136 -0.00086 0.00440 0.00600 8 3PY -0.00012 0.00088 -0.00051 -0.00761 0.00781 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 -0.00052 -0.00193 0.00750 0.00886 11 4YY 0.00003 -0.00020 -0.00190 -0.00008 0.00799 12 4ZZ -0.00002 -0.00007 -0.00193 -0.00051 0.00776 13 4XY 0.00004 -0.00015 0.00000 0.00187 0.00147 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.99576 -0.00358 -0.11189 -0.08125 17 2S 0.00047 0.02650 -0.00004 0.21365 0.16883 18 2PX -0.00004 0.00045 -0.00005 0.13885 -0.17549 19 2PY 0.00003 -0.00038 0.00007 -0.09788 0.00700 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00016 -0.00821 0.00386 0.07506 0.11507 22 3PX -0.00051 0.00228 -0.00205 -0.01377 -0.03323 23 3PY 0.00027 -0.00096 -0.00093 0.01702 0.01683 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00054 -0.00114 -0.00052 0.01656 0.01038 26 4YY -0.00027 -0.00161 -0.00018 0.00032 0.00436 27 4ZZ -0.00003 -0.00246 -0.00016 -0.01627 -0.00606 28 4XY 0.00037 -0.00048 -0.00013 -0.02539 0.01518 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99471 -0.00034 -0.00002 -0.19563 0.05453 32 2S 0.02093 0.00037 -0.00015 0.43538 -0.12450 33 2PX -0.00126 -0.00021 0.00004 -0.11168 -0.03188 34 2PY 0.00084 0.00016 0.00001 0.07369 -0.00683 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00444 -0.00145 0.00040 0.39046 -0.13598 37 3PX 0.00005 0.00100 -0.00001 -0.04345 -0.01577 38 3PY -0.00001 -0.00085 0.00031 0.02699 -0.00205 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00367 -0.00009 -0.00003 0.01261 0.00179 41 4YY -0.00377 -0.00009 0.00001 0.00426 -0.00317 42 4ZZ -0.00417 0.00025 -0.00018 -0.00135 0.00007 43 4XY -0.00015 0.00011 -0.00006 -0.01103 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00003 -0.00009 -0.00012 0.02854 0.05399 47 2S -0.00013 0.00216 0.00022 -0.00942 0.00652 48 5 H 1S 0.00002 -0.00014 0.00014 0.00545 0.11198 49 2S -0.00003 0.00027 0.00258 0.00056 0.02277 50 6 H 1S 0.00002 -0.00014 0.00014 0.00544 0.11198 51 2S -0.00003 0.00027 0.00258 0.00056 0.02277 52 7 H 1S 0.00001 -0.00006 0.00015 0.00788 0.10365 53 2S -0.00007 0.00026 0.00247 -0.00220 0.01788 6 7 8 9 10 O O O O O Eigenvalues -- -0.80080 -0.66927 -0.61783 -0.60307 -0.55932 1 1 C 1S 0.07194 -0.01394 -0.01332 0.00000 0.00367 2 2S -0.13137 0.02128 0.02065 -0.00001 -0.00927 3 2PX 0.12693 -0.21630 -0.22876 0.00000 -0.12942 4 2PY 0.09659 0.10802 -0.15485 0.00001 0.37795 5 2PZ 0.00000 0.00000 -0.00002 0.39197 -0.00001 6 3S -0.19118 0.04324 0.05659 -0.00001 -0.01315 7 3PX 0.03753 -0.09355 -0.10541 0.00000 -0.07208 8 3PY 0.01994 0.06847 -0.08541 0.00001 0.22494 9 3PZ 0.00000 0.00001 -0.00002 0.20828 0.00001 10 4XX 0.00923 -0.01054 -0.01305 -0.00001 0.01085 11 4YY -0.00903 -0.00376 0.01046 -0.00004 -0.03278 12 4ZZ -0.00917 0.01659 0.00863 0.00006 0.02200 13 4XY 0.01208 -0.00695 -0.01390 0.00002 -0.00629 14 4XZ 0.00000 0.00001 0.00000 -0.02006 0.00002 15 4YZ 0.00000 -0.00002 0.00001 0.02154 -0.00006 16 2 C 1S -0.13470 0.03922 0.00453 0.00000 -0.00037 17 2S 0.28408 -0.09770 0.00079 -0.00001 0.00794 18 2PX 0.00193 0.02693 0.37117 0.00002 0.04472 19 2PY 0.19026 0.32427 -0.01639 -0.00001 -0.16910 20 2PZ 0.00000 0.00000 0.00000 0.17885 0.00000 21 3S 0.27993 -0.03646 -0.06601 0.00001 -0.03579 22 3PX -0.03833 0.03995 0.10120 0.00002 0.00408 23 3PY 0.08770 0.09570 0.02391 -0.00001 -0.08181 24 3PZ 0.00000 0.00000 0.00000 0.09012 0.00000 25 4XX -0.00456 -0.00072 0.00522 0.00000 0.01060 26 4YY 0.01987 0.00586 -0.00749 -0.00001 -0.01671 27 4ZZ -0.01091 0.00415 -0.00359 0.00000 -0.00102 28 4XY 0.00228 0.00658 -0.01464 0.00000 -0.01882 29 4XZ 0.00000 0.00000 0.00000 -0.00020 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00963 0.00000 31 3 O 1S 0.07103 -0.05174 0.04878 0.00000 0.01099 32 2S -0.16488 0.11871 -0.10675 0.00000 -0.01995 33 2PX -0.09494 0.36809 -0.19453 -0.00001 -0.21090 34 2PY 0.15852 0.05742 0.37940 0.00003 0.01238 35 2PZ 0.00000 0.00001 -0.00001 0.17919 0.00000 36 3S -0.22204 0.20543 -0.22973 -0.00004 -0.07810 37 3PX -0.05113 0.21228 -0.10572 0.00001 -0.12682 38 3PY 0.08088 0.03690 0.22607 0.00002 0.00559 39 3PZ 0.00000 0.00001 -0.00001 0.11964 0.00001 40 4XX 0.00019 -0.02551 0.00581 0.00000 0.01401 41 4YY 0.00546 0.01176 0.01493 0.00000 -0.00362 42 4ZZ -0.00198 0.00401 -0.00347 0.00000 -0.00065 43 4XY -0.01113 0.00636 -0.02159 0.00000 -0.00514 44 4XZ 0.00000 0.00000 0.00000 -0.01434 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00930 0.00000 46 4 H 1S 0.20623 0.13345 -0.00565 -0.00001 -0.10658 47 2S 0.09088 0.10024 -0.01034 -0.00002 -0.08774 48 5 H 1S -0.07301 0.09705 0.05460 0.20397 0.12197 49 2S -0.03151 0.06247 0.04005 0.15383 0.09693 50 6 H 1S -0.07299 0.09718 0.05459 -0.20378 0.12232 51 2S -0.03149 0.06257 0.04003 -0.15369 0.09722 52 7 H 1S -0.10499 -0.05299 0.10264 -0.00017 -0.25598 53 2S -0.05172 -0.02273 0.05300 -0.00012 -0.18972 11 12 13 14 15 O O V V V Eigenvalues -- -0.49520 -0.42370 0.15117 0.24607 0.27583 1 1 C 1S 0.00000 -0.03030 0.00000 -0.12472 -0.07932 2 2S 0.00000 0.05788 0.00001 0.07754 0.06184 3 2PX 0.00000 0.23173 0.00001 -0.18052 0.07061 4 2PY -0.00002 0.08137 0.00002 0.01840 -0.09350 5 2PZ -0.19209 -0.00003 0.00349 0.00005 0.00031 6 3S 0.00001 0.19901 0.00001 2.33544 1.40279 7 3PX 0.00001 0.15160 -0.00006 -0.61918 0.31044 8 3PY -0.00005 0.05702 0.00023 -0.01416 -0.09961 9 3PZ -0.11528 -0.00006 0.10722 0.00024 0.00150 10 4XX 0.00001 0.01016 0.00000 -0.00543 0.00052 11 4YY 0.00003 -0.00637 0.00002 -0.00709 -0.01112 12 4ZZ -0.00003 -0.00530 -0.00002 -0.01459 0.00147 13 4XY -0.00001 0.00949 -0.00001 0.00531 -0.01202 14 4XZ 0.02059 0.00000 0.03543 0.00000 0.00000 15 4YZ -0.00968 0.00000 0.00549 0.00000 -0.00002 16 2 C 1S 0.00000 -0.00416 0.00000 -0.02385 0.09892 17 2S 0.00000 0.02160 0.00001 0.08554 -0.09010 18 2PX -0.00001 -0.12705 -0.00001 -0.00350 0.04399 19 2PY 0.00001 -0.16456 -0.00001 0.11475 -0.24272 20 2PZ 0.26492 -0.00001 0.42577 -0.00002 -0.00006 21 3S -0.00001 -0.01898 -0.00010 0.20185 -1.72623 22 3PX -0.00002 0.00985 -0.00001 0.04120 0.36924 23 3PY 0.00002 -0.04154 -0.00006 0.43066 -0.80403 24 3PZ 0.18574 0.00000 0.67271 -0.00006 -0.00047 25 4XX 0.00000 0.04522 0.00001 0.00480 0.00427 26 4YY 0.00000 -0.04903 0.00000 0.00739 0.00999 27 4ZZ 0.00000 0.00146 0.00000 -0.00320 0.00301 28 4XY 0.00000 0.01893 0.00000 0.00064 0.00944 29 4XZ 0.03357 0.00000 -0.02574 0.00000 -0.00001 30 4YZ -0.01792 0.00000 0.01743 0.00000 -0.00002 31 3 O 1S 0.00000 -0.00008 0.00000 -0.01083 0.00140 32 2S -0.00001 0.00420 0.00000 0.01472 0.02459 33 2PX -0.00001 0.30419 0.00001 -0.03978 -0.01187 34 2PY -0.00001 0.44678 0.00002 -0.05718 0.03885 35 2PZ 0.46787 0.00002 -0.36848 0.00002 0.00003 36 3S 0.00003 -0.01640 0.00001 0.16275 -0.15269 37 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0.12582 0.53567 0.00052 0.57840 -1.41753 38 3PY 0.28420 -0.07440 -0.00010 0.07909 0.98745 39 3PZ -0.00009 0.00050 -0.43244 0.00001 -0.00003 40 4XX -0.36840 -0.09305 -0.00007 -0.83291 0.70683 41 4YY 0.26073 0.10340 0.00004 0.62999 0.10266 42 4ZZ -0.02885 0.27644 0.00032 0.10731 -0.66187 43 4XY -0.35063 -0.05065 0.00000 -0.06915 -1.18162 44 4XZ 0.00037 -0.00091 0.80462 0.00001 0.00003 45 4YZ 0.00000 0.00067 -0.58511 -0.00001 -0.00002 46 4 H 1S -0.18736 -0.23539 -0.00022 -0.27189 -0.02207 47 2S 0.23602 0.28304 0.00021 0.42971 -0.01340 48 5 H 1S -0.18983 0.09161 -0.01482 0.11270 0.03150 49 2S 0.05811 -0.05362 -0.02763 -0.03197 0.01616 50 6 H 1S -0.18821 0.09183 0.01524 0.11288 0.03159 51 2S 0.05777 -0.05371 0.02743 -0.03199 0.01596 52 7 H 1S 0.31836 -0.33447 -0.00064 0.00476 -0.01975 53 2S 0.06361 0.18426 0.00017 0.09329 -0.05304 51 52 53 V V V Eigenvalues -- 4.21590 4.48574 4.74955 1 1 C 1S -0.00574 -0.28368 -0.40508 2 2S 0.06156 1.64914 2.37822 3 2PX 0.03242 0.10580 -0.15694 4 2PY 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0.00000 0.04719 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07572 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.07444 25 4XX -0.00054 0.00724 0.00000 0.00000 0.00000 26 4YY -0.00067 0.00658 0.00000 0.00000 0.00000 27 4ZZ 0.00023 -0.01143 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 O 1S 0.00000 -0.00027 -0.00136 -0.00064 0.00000 32 2S -0.00018 0.00447 0.01948 0.00949 0.00000 33 2PX -0.00121 0.02882 0.03871 0.03355 0.00000 34 2PY -0.00054 0.01422 0.03259 0.00206 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02699 36 3S 0.00038 -0.01754 -0.00193 -0.00181 0.00000 37 3PX -0.00511 0.04093 0.01535 0.02401 0.00000 38 3PY -0.00224 0.02083 0.02315 -0.00781 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06258 40 4XX -0.00034 0.00346 0.00247 0.00615 0.00000 41 4YY -0.00004 0.00048 0.00292 -0.00018 0.00000 42 4ZZ 0.00000 -0.00032 -0.00050 -0.00020 0.00000 43 4XY -0.00044 0.00281 0.00401 0.00029 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00447 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00200 46 4 H 1S -0.00177 0.02930 0.00067 0.09141 0.00000 47 2S -0.00084 0.00875 0.00076 0.05545 0.00000 48 5 H 1S 0.00000 -0.00015 -0.00042 -0.00001 0.00007 49 2S 0.00015 -0.00249 -0.00492 -0.00014 -0.00029 50 6 H 1S 0.00000 -0.00015 -0.00042 -0.00001 0.00007 51 2S 0.00015 -0.00249 -0.00492 -0.00014 -0.00029 52 7 H 1S 0.00000 -0.00013 -0.00026 -0.00025 0.00000 53 2S 0.00016 -0.00287 -0.00252 -0.00486 0.00000 21 22 23 24 25 21 3S 0.20929 22 3PX 0.00000 0.02945 23 3PY 0.00000 0.00000 0.05283 24 3PZ 0.00000 0.00000 0.00000 0.08524 25 4XX -0.00049 0.00000 0.00000 0.00000 0.00518 26 4YY 0.00996 0.00000 0.00000 0.00000 -0.00165 27 4ZZ -0.00612 0.00000 0.00000 0.00000 -0.00016 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 O 1S 0.00095 0.00009 0.00006 0.00000 -0.00025 32 2S -0.01391 -0.00125 -0.00058 0.00000 0.00302 33 2PX 0.00906 -0.00008 0.00545 0.00000 -0.00302 34 2PY 0.00213 0.00853 0.00158 0.00000 0.01042 35 2PZ 0.00000 0.00000 0.00000 0.03167 0.00000 36 3S -0.04154 -0.00841 -0.00440 0.00000 0.00225 37 3PX 0.01706 0.00069 0.00697 0.00000 -0.00481 38 3PY 0.00076 0.01346 0.00103 0.00000 0.01223 39 3PZ 0.00000 0.00000 0.00000 0.08028 0.00000 40 4XX 0.00110 -0.00046 0.00167 0.00000 -0.00009 41 4YY -0.00006 0.00167 -0.00058 0.00000 0.00054 42 4ZZ -0.00034 -0.00006 -0.00005 0.00000 0.00001 43 4XY 0.00037 0.00001 0.00005 0.00000 0.00033 44 4XZ 0.00000 0.00000 0.00000 0.00202 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00091 0.00000 46 4 H 1S 0.05088 -0.00049 0.04960 0.00000 -0.00212 47 2S 0.04193 -0.00024 0.04006 0.00000 -0.00845 48 5 H 1S -0.00261 -0.00301 0.00008 -0.00055 0.00004 49 2S -0.00699 -0.00522 0.00008 -0.00266 -0.00024 50 6 H 1S -0.00262 -0.00301 0.00008 -0.00055 0.00004 51 2S -0.00700 -0.00521 0.00008 -0.00265 -0.00024 52 7 H 1S -0.00175 -0.00184 -0.00372 0.00000 -0.00003 53 2S -0.00360 -0.00231 -0.00898 0.00000 -0.00096 26 27 28 29 30 26 4YY 0.00638 27 4ZZ -0.00017 0.00092 28 4XY 0.00000 0.00000 0.00370 29 4XZ 0.00000 0.00000 0.00000 0.00225 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00083 31 3 O 1S 0.00002 0.00000 -0.00046 0.00000 0.00000 32 2S -0.00059 -0.00037 0.00492 0.00000 0.00000 33 2PX 0.00368 -0.00070 0.00801 0.00000 0.00000 34 2PY -0.00069 -0.00027 -0.00023 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00442 0.00192 36 3S 0.00009 -0.00065 0.00183 0.00000 0.00000 37 3PX 0.00764 -0.00220 0.00144 0.00000 0.00000 38 3PY -0.00450 -0.00070 0.00039 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00479 0.00204 40 4XX 0.00019 -0.00012 0.00056 0.00000 0.00000 41 4YY -0.00011 -0.00002 -0.00001 0.00000 0.00000 42 4ZZ -0.00001 0.00002 -0.00004 0.00000 0.00000 43 4XY -0.00004 -0.00011 0.00009 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00048 0.00033 45 4YZ 0.00000 0.00000 0.00000 0.00033 0.00004 46 4 H 1S 0.01397 -0.00058 0.00001 0.00000 0.00000 47 2S 0.01325 -0.00047 -0.00003 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 -0.00001 0.00007 0.00000 49 2S 0.00010 0.00002 -0.00005 0.00031 0.00000 50 6 H 1S 0.00000 0.00000 -0.00001 0.00007 0.00000 51 2S 0.00010 0.00002 -0.00005 0.00031 0.00000 52 7 H 1S 0.00007 0.00000 0.00009 0.00000 0.00000 53 2S 0.00122 0.00004 0.00014 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.08183 32 2S -0.04413 0.51716 33 2PX 0.00000 0.00000 0.66569 34 2PY 0.00000 0.00000 0.00000 0.75522 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.50203 36 3S -0.03943 0.41852 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.20979 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.25980 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.18346 40 4XX -0.00028 0.00129 0.00000 0.00000 0.00000 41 4YY -0.00029 0.00132 0.00000 0.00000 0.00000 42 4ZZ -0.00030 0.00056 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 -0.00006 0.00004 -0.00042 0.00000 47 2S 0.00004 -0.00097 0.00132 -0.01021 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00004 0.00022 -0.00002 -0.00009 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00003 0.00022 -0.00002 -0.00009 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00002 -0.00004 0.00050 0.00000 36 37 38 39 40 36 3S 0.64324 37 3PX 0.00000 0.27090 38 3PY 0.00000 0.00000 0.36412 39 3PZ 0.00000 0.00000 0.00000 0.26682 40 4XX -0.00395 0.00000 0.00000 0.00000 0.00249 41 4YY -0.00017 0.00000 0.00000 0.00000 -0.00028 42 4ZZ 0.00214 0.00000 0.00000 0.00000 -0.00010 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00018 0.00177 -0.01024 0.00000 -0.00003 47 2S 0.00389 0.00845 -0.04273 0.00000 -0.00014 48 5 H 1S 0.00000 0.00006 0.00000 -0.00004 0.00000 49 2S 0.00006 0.00195 -0.00021 -0.00079 0.00003 50 6 H 1S 0.00000 0.00006 0.00000 -0.00004 0.00000 51 2S 0.00006 0.00195 -0.00022 -0.00079 0.00003 52 7 H 1S -0.00003 -0.00034 0.00000 0.00000 0.00000 53 2S 0.00134 0.00119 0.00291 0.00000 -0.00007 41 42 43 44 45 41 4YY 0.00138 42 4ZZ 0.00001 0.00011 43 4XY 0.00000 0.00000 0.00166 44 4XZ 0.00000 0.00000 0.00000 0.00236 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00105 46 4 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 47 2S -0.00054 -0.00001 -0.00021 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00003 -0.00001 0.00004 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.21737 47 2S 0.11159 0.16454 48 5 H 1S 0.00000 0.00009 0.20399 49 2S 0.00018 0.00248 0.09485 0.11347 50 6 H 1S 0.00000 0.00009 -0.00035 -0.00547 0.20400 51 2S 0.00018 0.00248 -0.00548 -0.01417 0.09486 52 7 H 1S 0.00000 0.00022 -0.00036 -0.00484 -0.00036 53 2S 0.00033 0.00360 -0.00399 -0.00871 -0.00399 51 52 53 51 2S 0.11349 52 7 H 1S -0.00484 0.20351 53 2S -0.00872 0.08578 0.09825 Gross orbital populations: 1 1 1 C 1S 1.99659 2 2S 0.62931 3 2PX 0.68548 4 2PY 0.70809 5 2PZ 0.69411 6 3S 0.67502 7 3PX 0.29794 8 3PY 0.40953 9 3PZ 0.40683 10 4XX 0.01358 11 4YY 0.02332 12 4ZZ 0.02046 13 4XY 0.00670 14 4XZ 0.00986 15 4YZ 0.00534 16 2 C 1S 1.99675 17 2S 0.69638 18 2PX 0.73109 19 2PY 0.72819 20 2PZ 0.38029 21 3S 0.45656 22 3PX 0.08722 23 3PY 0.21523 24 3PZ 0.26588 25 4XX 0.04168 26 4YY 0.04210 27 4ZZ -0.02332 28 4XY 0.02595 29 4XZ 0.01531 30 4YZ 0.00520 31 3 O 1S 1.99561 32 2S 0.91748 33 2PX 0.98772 34 2PY 1.07528 35 2PZ 0.74978 36 3S 0.95264 37 3PX 0.53931 38 3PY 0.63489 39 3PZ 0.59470 40 4XX 0.01261 41 4YY 0.00625 42 4ZZ 0.00099 43 4XY 0.00879 44 4XZ 0.00958 45 4YZ 0.00432 46 4 H 1S 0.53363 47 2S 0.31992 48 5 H 1S 0.51536 49 2S 0.29498 50 6 H 1S 0.51537 51 2S 0.29499 52 7 H 1S 0.51601 53 2S 0.27315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313939 0.314534 -0.071567 -0.091972 0.371416 0.371408 2 C 0.314534 4.507105 0.551858 0.381032 -0.028831 -0.028831 3 O -0.071567 0.551858 8.052001 -0.050229 0.001190 0.001195 4 H -0.091972 0.381032 -0.050229 0.605077 0.002748 0.002750 5 H 0.371416 -0.028831 0.001190 0.002748 0.507176 -0.025464 6 H 0.371408 -0.028831 0.001195 0.002750 -0.025464 0.507219 7 H 0.374393 -0.032357 0.005478 0.004144 -0.017905 -0.017913 7 1 C 0.374393 2 C -0.032357 3 O 0.005478 4 H 0.004144 5 H -0.017905 6 H -0.017913 7 H 0.473325 Mulliken charges: 1 1 C -0.582151 2 C 0.335490 3 O -0.489927 4 H 0.146449 5 H 0.189668 6 H 0.189636 7 H 0.210834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007988 2 C 0.481939 3 O -0.489927 Electronic spatial extent (au): = 168.3970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8462 Y= 1.4122 Z= 0.0001 Tot= 3.1773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4451 YY= -17.6773 ZZ= -17.8530 XY= 1.0308 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4533 YY= 1.3145 ZZ= 1.1388 XY= 1.0308 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4820 YYY= -0.3378 ZZZ= 0.0017 XYY= 0.9773 XXY= 0.8967 XXZ= 0.0001 XZZ= 0.6539 YZZ= 0.2435 YYZ= -0.0013 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -151.1613 YYYY= -39.3119 ZZZZ= -22.4492 XXXY= -1.5611 XXXZ= 0.0005 YYYX= 0.7922 YYYZ= 0.0015 ZZZX= -0.0029 ZZZY= -0.0003 XXYY= -31.4858 XXZZ= -26.0512 YYZZ= -11.1869 XXYZ= -0.0014 YYXZ= 0.0018 ZZXY= -1.1898 N-N= 6.934559708405D+01 E-N=-4.975389383832D+02 KE= 1.524677356579D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.567349 29.150085 2 O -11.340271 16.009316 3 O -11.243137 16.001244 4 O -1.382200 2.631118 5 O -1.021203 1.428808 6 O -0.800800 1.549140 7 O -0.669271 1.597411 8 O -0.617831 1.875591 9 O -0.603065 1.020878 10 O -0.559318 1.191869 11 O -0.495203 1.694663 12 O -0.423697 2.083746 13 V 0.151172 1.587054 14 V 0.246074 0.867132 15 V 0.275827 0.976426 16 V 0.299928 0.869170 17 V 0.303111 0.794036 18 V 0.418684 1.196673 19 V 0.446520 1.432605 20 V 0.745913 1.949001 21 V 0.755538 2.064545 22 V 0.790591 1.834797 23 V 0.806027 1.891942 24 V 0.907360 2.383341 25 V 0.959612 2.985960 26 V 0.974491 2.240091 27 V 1.105185 2.771914 28 V 1.115664 2.514257 29 V 1.117753 2.719937 30 V 1.186220 2.672276 31 V 1.199488 2.756161 32 V 1.294772 3.657145 33 V 1.353666 3.224842 34 V 1.479469 2.195338 35 V 1.666385 2.605603 36 V 1.720962 2.678420 37 V 1.808963 2.744173 38 V 1.981984 2.931815 39 V 2.107013 3.321833 40 V 2.110342 2.904698 41 V 2.145867 3.068481 42 V 2.371728 3.303438 43 V 2.373102 3.427845 44 V 2.480050 3.751259 45 V 2.628563 3.652956 46 V 2.679029 3.979396 47 V 2.880475 4.374440 48 V 2.908962 3.811738 49 V 3.195540 4.386976 50 V 3.303777 5.045769 51 V 4.215898 10.478971 52 V 4.485736 10.144565 53 V 4.749546 10.186442 Total kinetic energy from orbitals= 1.524677356579D+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: Acetaldehyde (C2H4O) Storage needed: 8723 in NPA, 11459 in NBO ( 33554117 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -11.10719 2 C 1 S Val( 2S) 1.13772 -0.33834 3 C 1 S Ryd( 3S) 0.00034 1.42471 4 C 1 S Ryd( 4S) 0.00001 4.62950 5 C 1 px Val( 2p) 1.12542 -0.09484 6 C 1 px Ryd( 3p) 0.00167 0.73787 7 C 1 py Val( 2p) 1.23876 -0.10453 8 C 1 py Ryd( 3p) 0.00199 0.82782 9 C 1 pz Val( 2p) 1.23749 -0.10586 10 C 1 pz Ryd( 3p) 0.00026 0.80510 11 C 1 dxy Ryd( 3d) 0.00096 2.29419 12 C 1 dxz Ryd( 3d) 0.00109 2.35572 13 C 1 dyz Ryd( 3d) 0.00094 2.16337 14 C 1 dx2y2 Ryd( 3d) 0.00155 2.52457 15 C 1 dz2 Ryd( 3d) 0.00133 2.40752 16 C 2 S Cor( 1S) 1.99954 -11.21573 17 C 2 S Val( 2S) 0.94228 -0.22666 18 C 2 S Ryd( 3S) 0.00712 1.24307 19 C 2 S Ryd( 4S) 0.00009 4.15493 20 C 2 px Val( 2p) 0.84343 0.05049 21 C 2 px Ryd( 3p) 0.01138 0.78822 22 C 2 py Val( 2p) 1.02893 -0.00592 23 C 2 py Ryd( 3p) 0.00494 0.97127 24 C 2 pz Val( 2p) 0.64176 -0.01171 25 C 2 pz Ryd( 3p) 0.00273 0.74953 26 C 2 dxy Ryd( 3d) 0.00201 2.69464 27 C 2 dxz Ryd( 3d) 0.00154 2.41558 28 C 2 dyz Ryd( 3d) 0.00064 2.18287 29 C 2 dx2y2 Ryd( 3d) 0.00439 2.83929 30 C 2 dz2 Ryd( 3d) 0.00076 2.52437 31 O 3 S Cor( 1S) 1.99980 -20.30285 32 O 3 S Val( 2S) 1.70725 -1.14644 33 O 3 S Ryd( 3S) 0.00053 1.83296 34 O 3 S Ryd( 4S) 0.00002 3.82922 35 O 3 px Val( 2p) 1.69967 -0.42768 36 O 3 px Ryd( 3p) 0.00161 1.48231 37 O 3 py Val( 2p) 1.81483 -0.43769 38 O 3 py Ryd( 3p) 0.00294 1.42488 39 O 3 pz Val( 2p) 1.37177 -0.28080 40 O 3 pz Ryd( 3p) 0.00011 1.28222 41 O 3 dxy Ryd( 3d) 0.00627 2.60070 42 O 3 dxz Ryd( 3d) 0.00469 2.12902 43 O 3 dyz Ryd( 3d) 0.00210 2.12166 44 O 3 dx2y2 Ryd( 3d) 0.00497 2.33714 45 O 3 dz2 Ryd( 3d) 0.00178 2.29653 46 H 4 S Val( 1S) 0.85985 0.08691 47 H 4 S Ryd( 2S) 0.00236 0.76784 48 H 5 S Val( 1S) 0.76132 0.14252 49 H 5 S Ryd( 2S) 0.00067 0.79870 50 H 6 S Val( 1S) 0.76135 0.14254 51 H 6 S Ryd( 2S) 0.00067 0.79867 52 H 7 S Val( 1S) 0.75348 0.17229 53 H 7 S Ryd( 2S) 0.00147 0.79913 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.74896 1.99943 4.73940 0.01013 6.74896 C 2 0.50846 1.99954 3.45640 0.03559 5.49154 O 3 -0.61835 1.99980 6.59352 0.02502 8.61835 H 4 0.13779 0.00000 0.85985 0.00236 0.86221 H 5 0.23801 0.00000 0.76132 0.00067 0.76199 H 6 0.23799 0.00000 0.76135 0.00067 0.76201 H 7 0.24505 0.00000 0.75348 0.00147 0.75495 ======================================================================= * Total * 0.00000 5.99877 17.92532 0.07591 24.00000 Natural Population -------------------------------------------------------- Core 5.99877 ( 99.9795% of 6) Valence 17.92532 ( 99.5851% of 18) Natural Minimal Basis 23.92409 ( 99.6837% of 24) Natural Rydberg Basis 0.07591 ( 0.3163% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.14)2p( 3.60)3d( 0.01) C 2 [core]2S( 0.94)2p( 2.51)3S( 0.01)3p( 0.02)3d( 0.01) O 3 [core]2S( 1.71)2p( 4.89)3d( 0.02) H 4 1S( 0.86) H 5 1S( 0.76) H 6 1S( 0.76) H 7 1S( 0.75) 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 23.83485 0.16515 3 7 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99877 ( 99.980% of 6) Valence Lewis 17.83608 ( 99.089% of 18) ================== ============================ Total Lewis 23.83485 ( 99.312% of 24) ----------------------------------------------------- Valence non-Lewis 0.13182 ( 0.549% of 24) Rydberg non-Lewis 0.03332 ( 0.139% of 24) ================== ============================ Total non-Lewis 0.16515 ( 0.688% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99614) BD ( 1) C 1 - C 2 ( 52.04%) 0.7214* C 1 s( 26.62%)p 2.75( 73.26%)d 0.00( 0.12%) 0.0002 0.5157 -0.0138 -0.0002 0.7957 0.0182 0.3147 0.0100 0.0000 0.0000 0.0230 0.0000 0.0000 0.0215 -0.0160 ( 47.96%) 0.6925* C 2 s( 36.96%)p 1.70( 62.90%)d 0.00( 0.13%) 0.0001 0.6080 0.0019 -0.0001 -0.7222 -0.0123 -0.3275 0.0014 0.0000 0.0000 0.0217 0.0000 0.0000 0.0247 -0.0156 2. (1.98052) BD ( 1) C 1 - H 5 ( 61.70%) 0.7855* C 1 s( 24.05%)p 3.15( 75.83%)d 0.00( 0.12%) -0.0001 0.4904 0.0041 -0.0001 -0.4263 -0.0087 0.2768 -0.0124 0.7069 -0.0067 -0.0101 -0.0198 0.0194 0.0023 0.0168 ( 38.30%) 0.6188* H 5 s(100.00%) 1.0000 0.0005 3. (1.98054) BD ( 1) C 1 - H 6 ( 61.70%) 0.7855* C 1 s( 24.05%)p 3.15( 75.83%)d 0.00( 0.12%) -0.0001 0.4904 0.0041 -0.0001 -0.4268 -0.0087 0.2778 -0.0124 -0.7062 0.0067 -0.0102 0.0198 -0.0195 0.0023 0.0167 ( 38.30%) 0.6189* H 6 s(100.00%) 1.0000 0.0005 4. (1.99135) BD ( 1) C 1 - H 7 ( 62.34%) 0.7895* C 1 s( 25.30%)p 2.95( 74.59%)d 0.00( 0.11%) 0.0001 -0.5030 -0.0032 -0.0003 -0.0163 0.0124 0.8634 -0.0082 0.0006 0.0000 0.0043 0.0000 0.0000 0.0279 0.0166 ( 37.66%) 0.6137* H 7 s(100.00%) -1.0000 -0.0018 5. (1.99841) BD ( 1) C 2 - O 3 ( 33.54%) 0.5791* C 2 s( 31.58%)p 2.16( 68.21%)d 0.01( 0.21%) 0.0000 0.5586 -0.0619 -0.0033 0.6787 0.0721 -0.4637 -0.0352 -0.0001 0.0000 -0.0396 0.0000 0.0000 0.0154 -0.0159 ( 66.46%) 0.8152* O 3 s( 42.15%)p 1.36( 57.34%)d 0.01( 0.51%) 0.0000 0.6491 -0.0143 -0.0014 -0.6248 -0.0085 0.4277 0.0073 -0.0001 0.0000 -0.0579 0.0000 0.0000 0.0242 -0.0336 6. (1.99322) BD ( 2) C 2 - O 3 ( 31.31%) 0.5596* C 2 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 0.9969 -0.0574 0.0000 0.0443 -0.0320 0.0000 0.0000 ( 68.69%) 0.8288* O 3 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9975 -0.0053 0.0000 -0.0584 0.0390 0.0000 0.0000 7. (1.99067) BD ( 1) C 2 - H 4 ( 58.16%) 0.7627* C 2 s( 31.58%)p 2.16( 68.26%)d 0.01( 0.16%) -0.0001 0.5610 0.0335 0.0015 0.0994 0.0146 0.8198 -0.0209 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0363 -0.0168 ( 41.84%) 0.6468* H 4 s(100.00%) 1.0000 0.0088 8. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99954) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 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 10. (1.99980) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98404) LP ( 1) O 3 s( 57.80%)p 0.73( 42.13%)d 0.00( 0.07%) -0.0004 0.7602 0.0082 0.0008 0.5363 0.0063 -0.3656 -0.0038 0.0000 0.0000 0.0220 0.0000 0.0000 -0.0090 0.0114 12. (1.92118) LP ( 2) O 3 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0009 0.0031 -0.0001 -0.5635 0.0039 -0.8246 0.0053 0.0000 0.0000 0.0188 0.0000 0.0000 0.0454 -0.0005 13. (0.00220) RY*( 1) C 1 s( 0.48%)p99.99( 95.46%)d 8.37( 4.06%) 0.0000 -0.0010 0.0695 -0.0032 -0.0002 -0.5869 0.0221 0.7808 0.0000 -0.0002 0.0496 0.0000 0.0001 -0.1924 -0.0334 14. (0.00041) RY*( 2) C 1 s( 17.20%)p 4.78( 82.15%)d 0.04( 0.65%) 0.0000 -0.0048 0.4106 -0.0581 0.0310 -0.6994 0.0045 -0.5757 0.0000 0.0001 0.0700 -0.0001 0.0001 -0.0373 0.0132 15. (0.00031) RY*( 3) C 1 s( 0.00%)p 1.00( 51.74%)d 0.93( 48.26%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0284 0.7187 0.0001 0.6896 -0.0840 0.0000 -0.0004 16. (0.00011) RY*( 4) C 1 s( 27.64%)p 0.32( 8.84%)d 2.30( 63.52%) 0.0000 0.0028 0.5193 0.0815 -0.0242 0.2689 -0.0054 0.1245 0.0000 0.0003 0.7920 -0.0006 0.0001 0.0812 -0.0368 17. (0.00000) RY*( 5) C 1 s( 55.59%)p 0.16( 8.72%)d 0.64( 35.69%) 18. (0.00000) RY*( 6) C 1 s( 99.01%)p 0.01( 0.59%)d 0.00( 0.39%) 19. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 47.98%)d 1.08( 52.02%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 21. (0.00000) RY*( 9) C 1 s( 0.03%)p99.99( 4.32%)d99.99( 95.65%) 22. (0.00001) RY*(10) C 1 s( 0.02%)p10.58( 0.25%)d99.99( 99.72%) 23. (0.01295) RY*( 1) C 2 s( 20.93%)p 3.75( 78.55%)d 0.02( 0.52%) 0.0000 0.0525 0.4525 -0.0426 0.0782 -0.7579 -0.0358 0.4513 0.0000 0.0000 0.0336 0.0000 0.0000 0.0616 0.0155 24. (0.00408) RY*( 2) C 2 s( 17.51%)p 0.14( 2.53%)d 4.57( 79.96%) 0.0000 -0.0014 0.4180 0.0185 -0.0131 0.1077 -0.0569 -0.1014 0.0000 0.0000 -0.2673 0.0000 0.0000 -0.8530 -0.0244 25. (0.00177) RY*( 3) C 2 s( 0.00%)p 1.00( 66.43%)d 0.51( 33.57%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0749 0.8116 0.0000 -0.5733 0.0841 0.0000 0.0001 26. (0.00133) RY*( 4) C 2 s( 6.06%)p11.71( 71.01%)d 3.78( 22.93%) 0.0000 -0.0060 0.2442 0.0310 0.0270 -0.2988 -0.0247 -0.7871 0.0000 0.0000 0.4740 -0.0001 0.0001 0.0307 -0.0610 27. (0.00016) RY*( 5) C 2 s( 57.92%)p 0.46( 26.36%)d 0.27( 15.72%) 0.0000 -0.0084 0.7158 0.2583 0.0087 0.5043 -0.0148 0.0946 0.0000 0.0000 0.0601 0.0001 0.0000 0.3914 -0.0193 28. (0.00009) RY*( 6) C 2 s( 45.76%)p 0.28( 13.04%)d 0.90( 41.20%) 29. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 33.31%)d 2.00( 66.69%) 30. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 31. (0.00001) RY*( 9) C 2 s( 51.09%)p 0.17( 8.48%)d 0.79( 40.43%) 32. (0.00000) RY*(10) C 2 s( 0.59%)p 1.13( 0.67%)d99.99( 98.74%) 33. (0.00423) RY*( 1) O 3 s( 0.71%)p99.99( 97.36%)d 2.73( 1.93%) 0.0000 -0.0002 0.0834 -0.0112 0.0055 0.5669 0.0126 0.8075 0.0000 0.0000 0.0745 0.0000 0.0000 0.1172 0.0047 34. (0.00029) RY*( 2) O 3 s( 29.76%)p 0.49( 14.63%)d 1.87( 55.61%) 0.0000 0.0217 0.5105 -0.1909 -0.0525 0.2624 0.0402 -0.2703 0.0000 -0.0001 0.6442 0.0000 0.0000 -0.2116 0.3105 35. (0.00007) RY*( 3) O 3 s( 0.00%)p 1.00( 96.95%)d 0.03( 3.05%) 36. (0.00004) RY*( 4) O 3 s( 23.96%)p 2.95( 70.73%)d 0.22( 5.32%) 37. (0.00001) RY*( 5) O 3 s( 54.35%)p 0.03( 1.47%)d 0.81( 44.18%) 38. (0.00000) RY*( 6) O 3 s( 87.47%)p 0.09( 7.50%)d 0.06( 5.03%) 39. (0.00001) RY*( 7) O 3 s( 0.63%)p 8.70( 5.45%)d99.99( 93.92%) 40. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 1.25%)d79.24( 98.75%) 41. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00( 2.30%)d42.54( 97.70%) 42. (0.00000) RY*(10) O 3 s( 3.17%)p 1.14( 3.63%)d29.37( 93.19%) 43. (0.00242) RY*( 1) H 4 s(100.00%) -0.0088 1.0000 44. (0.00067) RY*( 1) H 5 s(100.00%) -0.0005 1.0000 45. (0.00067) RY*( 1) H 6 s(100.00%) -0.0005 1.0000 46. (0.00147) RY*( 1) H 7 s(100.00%) -0.0018 1.0000 47. (0.03474) BD*( 1) C 1 - C 2 ( 47.96%) 0.6925* C 1 s( 26.62%)p 2.75( 73.26%)d 0.00( 0.12%) -0.0002 -0.5157 0.0138 0.0002 -0.7957 -0.0182 -0.3147 -0.0100 0.0000 0.0000 -0.0230 0.0000 0.0000 -0.0215 0.0160 ( 52.04%) -0.7214* C 2 s( 36.96%)p 1.70( 62.90%)d 0.00( 0.13%) -0.0001 -0.6080 -0.0019 0.0001 0.7222 0.0123 0.3275 -0.0014 0.0000 0.0000 -0.0217 0.0000 0.0000 -0.0247 0.0156 48. (0.00461) BD*( 1) C 1 - H 5 ( 38.30%) 0.6188* C 1 s( 24.05%)p 3.15( 75.83%)d 0.00( 0.12%) 0.0001 -0.4904 -0.0041 0.0001 0.4263 0.0087 -0.2768 0.0124 -0.7069 0.0067 0.0101 0.0198 -0.0194 -0.0023 -0.0168 ( 61.70%) -0.7855* H 5 s(100.00%) -1.0000 -0.0005 49. (0.00461) BD*( 1) C 1 - H 6 ( 38.30%) 0.6189* C 1 s( 24.05%)p 3.15( 75.83%)d 0.00( 0.12%) 0.0001 -0.4904 -0.0041 0.0001 0.4268 0.0087 -0.2778 0.0124 0.7062 -0.0067 0.0102 -0.0198 0.0195 -0.0023 -0.0167 ( 61.70%) -0.7855* H 6 s(100.00%) -1.0000 -0.0005 50. (0.00558) BD*( 1) C 1 - H 7 ( 37.66%) 0.6137* C 1 s( 25.30%)p 2.95( 74.59%)d 0.00( 0.11%) -0.0001 0.5030 0.0032 0.0003 0.0163 -0.0124 -0.8634 0.0082 -0.0006 0.0000 -0.0043 0.0000 0.0000 -0.0279 -0.0166 ( 62.34%) -0.7895* H 7 s(100.00%) 1.0000 0.0018 51. (0.00565) BD*( 1) C 2 - O 3 ( 66.46%) 0.8152* C 2 s( 31.58%)p 2.16( 68.21%)d 0.01( 0.21%) 0.0000 0.5586 -0.0619 -0.0033 0.6787 0.0721 -0.4637 -0.0352 -0.0001 0.0000 -0.0396 0.0000 0.0000 0.0154 -0.0159 ( 33.54%) -0.5791* O 3 s( 42.15%)p 1.36( 57.34%)d 0.01( 0.51%) 0.0000 0.6491 -0.0143 -0.0014 -0.6248 -0.0085 0.4277 0.0073 -0.0001 0.0000 -0.0579 0.0000 0.0000 0.0242 -0.0336 52. (0.03028) BD*( 2) C 2 - O 3 ( 68.69%) 0.8288* C 2 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 0.9969 -0.0574 0.0000 0.0443 -0.0320 0.0000 0.0000 ( 31.31%) -0.5596* O 3 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9975 -0.0053 0.0000 -0.0584 0.0390 0.0000 0.0000 53. (0.04635) BD*( 1) C 2 - H 4 ( 41.84%) 0.6468* C 2 s( 31.58%)p 2.16( 68.26%)d 0.01( 0.16%) 0.0001 -0.5610 -0.0335 -0.0015 -0.0994 -0.0146 -0.8198 0.0209 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0363 0.0168 ( 58.16%) -0.7627* H 4 s(100.00%) -1.0000 -0.0088 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 - C 2 90.0 21.7 -- -- -- 90.0 203.9 2.2 2. BD ( 1) C 1 - H 5 36.4 146.7 36.0 148.7 1.3 -- -- -- 3. BD ( 1) C 1 - H 6 143.6 146.6 143.9 148.6 1.3 -- -- -- 4. BD ( 1) C 1 - H 7 90.0 271.9 90.0 270.3 1.7 -- -- -- 6. BD ( 2) C 2 - O 3 90.0 326.0 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - H 4 90.0 86.4 90.0 81.9 4.5 -- -- -- 11. LP ( 1) O 3 -- -- 90.0 325.7 -- -- -- -- 12. LP ( 2) O 3 -- -- 90.0 235.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 33. RY*( 1) O 3 2.22 2.36 0.065 2. BD ( 1) C 1 - H 5 / 25. RY*( 3) C 2 0.98 2.01 0.040 2. BD ( 1) C 1 - H 5 / 51. BD*( 1) C 2 - O 3 2.09 1.59 0.052 2. BD ( 1) C 1 - H 5 / 52. BD*( 2) C 2 - O 3 6.37 0.91 0.068 3. BD ( 1) C 1 - H 6 / 25. RY*( 3) C 2 0.98 2.01 0.040 3. BD ( 1) C 1 - H 6 / 51. BD*( 1) C 2 - O 3 2.10 1.59 0.052 3. BD ( 1) C 1 - H 6 / 52. BD*( 2) C 2 - O 3 6.36 0.91 0.068 4. BD ( 1) C 1 - H 7 / 23. RY*( 1) C 2 1.06 1.57 0.036 4. BD ( 1) C 1 - H 7 / 51. BD*( 1) C 2 - O 3 0.92 1.59 0.034 4. BD ( 1) C 1 - H 7 / 53. BD*( 1) C 2 - H 4 3.85 1.37 0.065 5. BD ( 1) C 2 - O 3 / 13. RY*( 1) C 1 0.51 2.29 0.031 5. BD ( 1) C 2 - O 3 / 23. RY*( 1) C 2 1.34 2.23 0.049 6. BD ( 2) C 2 - O 3 / 48. BD*( 1) C 1 - H 5 1.90 1.19 0.043 6. BD ( 2) C 2 - O 3 / 49. BD*( 1) C 1 - H 6 1.90 1.19 0.043 7. BD ( 1) C 2 - H 4 / 13. RY*( 1) C 1 1.55 1.66 0.045 7. BD ( 1) C 2 - H 4 / 33. RY*( 1) O 3 2.81 2.23 0.071 7. BD ( 1) C 2 - H 4 / 50. BD*( 1) C 1 - H 7 2.98 1.45 0.059 8. CR ( 1) C 1 / 27. RY*( 5) C 2 0.75 12.38 0.086 8. CR ( 1) C 1 / 46. RY*( 1) H 7 0.55 11.91 0.072 9. CR ( 1) C 2 / 14. RY*( 2) C 1 1.42 12.09 0.117 10. CR ( 1) O 3 / 23. RY*( 1) C 2 5.78 21.17 0.313 11. LP ( 1) O 3 / 23. RY*( 1) C 2 16.31 1.82 0.154 11. LP ( 1) O 3 / 47. BD*( 1) C 1 - C 2 1.69 1.60 0.047 11. LP ( 1) O 3 / 53. BD*( 1) C 2 - H 4 1.38 1.62 0.042 12. LP ( 2) O 3 / 24. RY*( 2) C 2 3.76 2.97 0.096 12. LP ( 2) O 3 / 27. RY*( 5) C 2 0.77 1.73 0.033 12. LP ( 2) O 3 / 39. RY*( 7) O 3 0.54 2.71 0.035 12. LP ( 2) O 3 / 47. BD*( 1) C 1 - C 2 23.02 1.10 0.144 12. LP ( 2) O 3 / 53. BD*( 1) C 2 - H 4 26.63 1.12 0.155 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - C 2 1.99614 -0.86894 33(v) 2. BD ( 1) C 1 - H 5 1.98052 -0.70069 52(v),51(v),25(v) 3. BD ( 1) C 1 - H 6 1.98054 -0.70071 52(v),51(v),25(v) 4. BD ( 1) C 1 - H 7 1.99135 -0.69922 53(v),23(v),51(v) 5. BD ( 1) C 2 - O 3 1.99841 -1.36509 23(g),13(v) 6. BD ( 2) C 2 - O 3 1.99322 -0.51223 48(v),49(v) 7. BD ( 1) C 2 - H 4 1.99067 -0.73913 50(v),33(v),13(v) 8. CR ( 1) C 1 1.99942 -11.10719 27(v),46(v) 9. CR ( 1) C 2 1.99954 -11.21581 14(v) 10. CR ( 1) O 3 1.99980 -20.30408 23(v) 11. LP ( 1) O 3 1.98404 -0.94963 23(v),47(v),53(v) 12. LP ( 2) O 3 1.92118 -0.45053 53(v),47(v),24(v),27(v) 39(g) 13. RY*( 1) C 1 0.00220 0.92582 14. RY*( 2) C 1 0.00041 0.87490 15. RY*( 3) C 1 0.00031 1.63414 16. RY*( 4) C 1 0.00011 1.93848 17. RY*( 5) C 1 0.00000 1.67947 18. RY*( 6) C 1 0.00000 4.60151 19. RY*( 7) C 1 0.00000 1.56376 20. RY*( 8) C 1 0.00000 2.12061 21. RY*( 9) C 1 0.00000 2.42479 22. RY*( 10) C 1 0.00001 2.38006 23. RY*( 1) C 2 0.01295 0.86696 24. RY*( 2) C 2 0.00408 2.52222 25. RY*( 3) C 2 0.00177 1.30803 26. RY*( 4) C 2 0.00133 1.35181 27. RY*( 5) C 2 0.00016 1.27555 28. RY*( 6) C 2 0.00009 3.07742 29. RY*( 7) C 2 0.00000 1.89191 30. RY*( 8) C 2 0.00000 2.15221 31. RY*( 9) C 2 0.00001 3.54635 32. RY*( 10) C 2 0.00000 2.51213 33. RY*( 1) O 3 0.00423 1.48682 34. RY*( 2) O 3 0.00029 2.15920 35. RY*( 3) O 3 0.00007 1.30215 36. RY*( 4) O 3 0.00004 1.36145 37. RY*( 5) O 3 0.00001 2.59271 38. RY*( 6) O 3 0.00000 3.67575 39. RY*( 7) O 3 0.00001 2.25882 40. RY*( 8) O 3 0.00000 2.10436 41. RY*( 9) O 3 0.00000 2.13109 42. RY*( 10) O 3 0.00000 2.26818 43. RY*( 1) H 4 0.00242 0.76237 44. RY*( 1) H 5 0.00067 0.79839 45. RY*( 1) H 6 0.00067 0.79836 46. RY*( 1) H 7 0.00147 0.79786 47. BD*( 1) C 1 - C 2 0.03474 0.65169 48. BD*( 1) C 1 - H 5 0.00461 0.68151 49. BD*( 1) C 1 - H 6 0.00461 0.68155 50. BD*( 1) C 1 - H 7 0.00558 0.70911 51. BD*( 1) C 2 - O 3 0.00565 0.88887 52. BD*( 2) C 2 - O 3 0.03028 0.21085 53. BD*( 1) C 2 - H 4 0.04635 0.66769 ------------------------------- Total Lewis 23.83485 ( 99.3119%) Valence non-Lewis 0.13182 ( 0.5493%) Rydberg non-Lewis 0.03332 ( 0.1388%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RMP2-FC\6-31G(d)\C2H4O1\ZDANOVSKAIA\06-Apr-201 9\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ Acetaldehyde (C2H4O)\\0,1\C\C,1,1.503198877\O,2,1.223515993,1,124.3129 621\H,2,1.109177704,1,115.353987,3,-179.9991627,0\H,1,1.095141968,2,10 9.8441044,3,121.1273653,0\H,1,1.095123847,2,109.8499232,3,-121.2179446 ,0\H,1,1.090410343,2,109.8183226,3,-0.04227741,0\\Version=EM64L-G09Rev D.01\State=1-A\HF=-152.9133493\MP2=-153.3469194\RMSD=4.930e-09\PG=C01 [X(C2H4O1)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 1.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 16:38:23 2019.