Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5508. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Mol ecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------------- Optimisation of ethanal 3 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27068 0.30827 0. O 0.95664 0.30827 -0.00201 H -0.86282 -0.63113 0.00198 C -1.09187 1.61105 0. H -0.85536 2.18175 -0.87365 H -2.13547 1.37484 0. H -0.85536 2.18175 0.87365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2273 estimate D2E/DX2 ! ! R2 R(1,3) 1.1105 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.2249 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.2249 estimate D2E/DX2 ! ! A3 A(3,1,4) 115.5502 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A7 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A8 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A9 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -120.1133 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -0.1133 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 119.8867 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270677 0.308271 0.000000 2 8 0 0.956639 0.308270 -0.002013 3 1 0 -0.862820 -0.631132 0.001982 4 6 0 -1.091873 1.611051 0.000000 5 1 0 -0.855358 2.181747 -0.873651 6 1 0 -2.135474 1.374837 0.000000 7 1 0 -0.855358 2.181747 0.873651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.227317 0.000000 3 H 1.110457 2.047663 0.000000 4 C 1.540000 2.427683 2.253853 0.000000 5 H 2.148263 2.748272 2.946028 1.070000 0.000000 6 H 2.148263 3.270891 2.375619 1.070000 1.747303 7 H 2.148263 2.749553 2.944852 1.070000 1.747303 6 7 6 H 0.000000 7 H 1.747303 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 -0.242894 0.425516 -0.000008 2 8 0 -1.237139 -0.294056 0.000002 3 1 0 -0.313968 1.533696 0.000016 4 6 0 1.186170 -0.148399 0.000001 5 1 0 1.328536 -0.750969 -0.872662 6 1 0 1.893095 0.654815 -0.001966 7 1 0 1.329798 -0.747800 0.874637 --------------------------------------------------------------------- Rotational constants (GHZ): 54.6343698 10.0044765 8.9150129 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0655262971 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 6.32D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.831750461 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15192 -10.28541 -10.19152 -1.03752 -0.75115 Alpha occ. eigenvalues -- -0.58541 -0.47222 -0.44635 -0.43031 -0.40048 Alpha occ. eigenvalues -- -0.36102 -0.25503 Alpha virt. eigenvalues -- -0.03197 0.11065 0.12087 0.17613 0.17765 Alpha virt. eigenvalues -- 0.24189 0.26143 0.51910 0.52753 0.55906 Alpha virt. eigenvalues -- 0.59480 0.65142 0.70357 0.76326 0.83427 Alpha virt. eigenvalues -- 0.84392 0.85130 0.90777 0.93476 0.98637 Alpha virt. eigenvalues -- 1.07528 1.21692 1.28075 1.39216 1.46005 Alpha virt. eigenvalues -- 1.61274 1.70476 1.75744 1.77748 1.90362 Alpha virt. eigenvalues -- 1.95450 2.02797 2.04216 2.07941 2.10348 Alpha virt. eigenvalues -- 2.25110 2.29541 2.34763 2.48661 2.59629 Alpha virt. eigenvalues -- 2.63156 2.66320 2.85119 2.88410 2.92292 Alpha virt. eigenvalues -- 3.00507 3.23924 3.34284 3.44938 3.50572 Alpha virt. eigenvalues -- 3.80354 4.16937 4.51992 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15192 -10.28541 -10.19152 -1.03752 -0.75115 1 1 C 1S 0.00002 0.99287 -0.00120 -0.11631 -0.07594 2 2S 0.00054 0.04833 -0.00031 0.22735 0.15445 3 2PX 0.00001 -0.00065 -0.00006 -0.14362 0.16977 4 2PY -0.00004 -0.00039 0.00009 -0.11007 0.01428 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00252 -0.00910 0.00435 0.08309 0.11819 7 3PX 0.00191 -0.00270 0.00241 0.01792 0.03529 8 3PY 0.00162 -0.00099 -0.00088 0.01750 0.00675 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00051 -0.00877 -0.00041 0.00896 0.00311 11 4YY -0.00026 -0.00887 -0.00016 -0.00653 -0.00285 12 4ZZ -0.00001 -0.00959 -0.00018 -0.01904 -0.00569 13 4XY -0.00042 0.00054 0.00012 0.02358 -0.01393 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 0.99280 -0.00015 -0.00004 -0.19534 0.05332 17 2S 0.02581 0.00026 -0.00021 0.42931 -0.12082 18 2PX 0.00091 -0.00007 -0.00004 0.13049 0.01895 19 2PY 0.00066 -0.00001 0.00000 0.09289 -0.01338 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01274 -0.00194 0.00066 0.39309 -0.13308 22 3PX 0.00109 -0.00125 0.00006 0.04431 0.01148 23 3PY 0.00074 -0.00115 0.00027 0.03053 -0.00087 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00767 -0.00019 -0.00007 0.00405 0.00536 26 4YY -0.00783 -0.00005 -0.00005 -0.00322 0.00044 27 4ZZ -0.00801 0.00032 -0.00025 -0.00516 0.00009 28 4XY 0.00025 -0.00032 0.00002 0.01136 0.00080 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 0.00000 -0.00039 -0.00014 0.02988 0.05305 32 2S -0.00041 0.00218 0.00011 -0.00810 0.01444 33 3PX -0.00001 0.00011 -0.00007 -0.00157 0.00231 34 3PY 0.00003 0.00023 -0.00003 -0.00662 -0.00444 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 C 1S 0.00001 0.00096 0.99287 -0.01742 -0.18395 37 2S 0.00007 -0.00007 0.05036 0.03130 0.35446 38 2PX -0.00004 0.00023 0.00006 -0.02530 -0.02715 39 2PY 0.00002 -0.00014 -0.00003 0.00351 0.02030 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 41 3S -0.00024 0.00311 -0.01747 0.01278 0.30406 42 3PX 0.00009 -0.00148 0.00112 -0.00416 -0.00255 43 3PY -0.00031 0.00133 -0.00049 -0.00847 0.00820 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XX 0.00000 -0.00048 -0.00929 0.00676 -0.00496 46 4YY 0.00002 -0.00023 -0.00908 -0.00158 -0.00771 47 4ZZ 0.00003 -0.00020 -0.00902 -0.00136 -0.00907 48 4XY -0.00001 0.00011 0.00011 -0.00192 -0.00344 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00001 -0.00010 -0.00014 0.00729 0.12017 52 2S -0.00001 0.00045 0.00276 -0.00015 0.03058 53 3PX -0.00005 -0.00003 -0.00002 -0.00059 -0.00191 54 3PY 0.00002 0.00002 -0.00009 0.00072 0.00687 55 3PZ -0.00002 0.00009 -0.00016 0.00068 0.00947 56 6 H 1S 0.00005 -0.00015 -0.00012 0.00604 0.12425 57 2S -0.00013 -0.00008 0.00277 0.00020 0.03116 58 3PX 0.00006 -0.00008 0.00008 -0.00007 -0.00860 59 3PY -0.00001 -0.00003 0.00016 -0.00054 -0.00861 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 7 H 1S 0.00001 -0.00010 -0.00014 0.00729 0.12020 62 2S -0.00001 0.00045 0.00276 -0.00014 0.03060 63 3PX -0.00005 -0.00003 -0.00002 -0.00059 -0.00193 64 3PY 0.00002 0.00002 -0.00009 0.00071 0.00683 65 3PZ 0.00002 -0.00009 0.00016 -0.00068 -0.00950 6 7 8 9 10 O O O O O Eigenvalues -- -0.58541 -0.47222 -0.44635 -0.43031 -0.40048 1 1 C 1S -0.13995 -0.04703 0.00000 0.00451 -0.00499 2 2S 0.30160 0.11368 0.00001 -0.01996 0.02245 3 2PX 0.03021 0.07512 -0.00013 0.36833 -0.10034 4 2PY 0.21474 -0.31469 0.00002 -0.02880 -0.20705 5 2PZ 0.00000 -0.00001 0.21163 0.00010 0.00004 6 3S 0.28246 0.10000 0.00004 0.00057 -0.02852 7 3PX 0.03746 0.04275 -0.00006 0.11076 0.01328 8 3PY 0.07578 -0.09570 -0.00001 -0.02268 -0.04126 9 3PZ 0.00000 0.00000 0.10947 0.00005 0.00002 10 4XX -0.01484 -0.00820 0.00000 -0.00122 0.00891 11 4YY -0.00094 -0.00222 -0.00001 0.00372 -0.01283 12 4ZZ -0.01050 -0.00392 0.00000 0.00366 -0.00434 13 4XY -0.00558 -0.00094 0.00000 -0.00529 0.01735 14 4XZ 0.00000 0.00000 0.00170 0.00000 -0.00001 15 4YZ 0.00000 0.00000 -0.01093 -0.00001 -0.00001 16 2 O 1S 0.07085 0.05837 0.00002 -0.05858 0.03079 17 2S -0.16224 -0.12253 -0.00003 0.11218 -0.06011 18 2PX 0.05894 0.31625 0.00005 -0.17663 0.27159 19 2PY 0.12196 -0.02496 0.00014 -0.35531 0.11759 20 2PZ 0.00000 -0.00001 0.18647 0.00011 0.00008 21 3S -0.21220 -0.24460 -0.00014 0.29074 -0.13494 22 3PX 0.03576 0.16385 0.00000 -0.07599 0.15232 23 3PY 0.06472 -0.02246 0.00007 -0.18763 0.06739 24 3PZ 0.00000 -0.00001 0.10701 0.00007 0.00005 25 4XX 0.00454 0.02661 0.00001 -0.00733 0.01506 26 4YY 0.00978 -0.00440 0.00001 -0.02225 0.00078 27 4ZZ -0.00187 0.00014 0.00001 -0.00255 -0.00066 28 4XY 0.01004 0.00462 0.00001 -0.01555 0.00868 29 4XZ 0.00000 0.00000 0.01174 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00737 0.00000 0.00000 31 3 H 1S 0.21842 -0.12286 0.00002 -0.03375 -0.12348 32 2S 0.11255 -0.10969 0.00001 -0.01968 -0.12142 33 3PX 0.00184 -0.00009 0.00000 0.00580 -0.00129 34 3PY -0.01356 0.00367 0.00000 0.00209 0.00326 35 3PZ 0.00000 0.00000 0.00365 0.00000 0.00000 36 4 C 1S 0.06921 0.01446 0.00001 0.00576 -0.00062 37 2S -0.13699 -0.02558 -0.00001 -0.01079 0.00112 38 2PX -0.12379 -0.26338 0.00005 -0.19461 0.14378 39 2PY 0.11050 -0.12580 -0.00010 0.23325 0.33906 40 2PZ -0.00002 0.00000 0.39623 0.00013 -0.00001 41 3S -0.15725 -0.03477 -0.00002 -0.00853 -0.00521 42 3PX -0.03102 -0.10019 0.00003 -0.09987 0.06306 43 3PY 0.03082 -0.05979 -0.00002 0.09940 0.13431 44 3PZ -0.00001 -0.00002 0.17163 0.00011 0.00001 45 4XX 0.01217 0.00899 -0.00002 0.01121 0.01156 46 4YY 0.00377 -0.00873 -0.00007 -0.00063 0.00300 47 4ZZ -0.00337 0.00303 0.00009 -0.01161 -0.01375 48 4XY -0.00849 -0.00916 -0.00003 -0.00323 0.01676 49 4XZ 0.00000 0.00002 -0.00171 -0.00001 -0.00004 50 4YZ -0.00001 0.00004 -0.01636 -0.00004 -0.00008 51 5 H 1S -0.09758 0.00660 -0.20257 -0.10815 -0.11791 52 2S -0.05029 0.00383 -0.15812 -0.07868 -0.10763 53 3PX -0.00080 -0.00565 0.00238 -0.00291 0.00344 54 3PY -0.00252 -0.00207 -0.00705 0.00090 0.00343 55 3PZ -0.00623 -0.00014 -0.00181 -0.00490 -0.00531 56 6 H 1S -0.05690 -0.17490 -0.00049 0.02243 0.24061 57 2S -0.02504 -0.13196 -0.00039 0.02897 0.21674 58 3PX 0.00073 0.00332 0.00002 -0.00485 -0.00513 59 3PY 0.00581 0.00493 0.00002 0.00359 -0.00301 60 3PZ -0.00001 -0.00002 0.00744 0.00000 0.00002 61 7 H 1S -0.09751 0.00619 0.20312 -0.10774 -0.11713 62 2S -0.05025 0.00357 0.15856 -0.07843 -0.10694 63 3PX -0.00080 -0.00565 -0.00240 -0.00291 0.00344 64 3PY -0.00249 -0.00209 0.00703 0.00093 0.00348 65 3PZ 0.00624 0.00016 -0.00185 0.00490 0.00529 11 12 13 14 15 O O V V V Eigenvalues -- -0.36102 -0.25503 -0.03197 0.11065 0.12087 1 1 C 1S 0.00000 -0.00281 0.00001 0.08175 0.06760 2 2S -0.00001 0.01665 -0.00001 -0.16323 -0.04736 3 2PX -0.00002 0.09661 0.00000 -0.03763 -0.04377 4 2PY 0.00003 -0.11289 -0.00001 -0.22845 -0.12701 5 2PZ 0.28755 -0.00001 0.50605 -0.00002 -0.00007 6 3S -0.00004 0.00158 -0.00012 -1.08504 -1.18168 7 3PX 0.00002 -0.06444 -0.00002 -0.07547 -0.21549 8 3PY 0.00005 0.00958 -0.00014 -0.54858 -0.14975 9 3PZ 0.18223 0.00003 0.52756 -0.00017 -0.00038 10 4XX 0.00000 0.03891 0.00001 0.00475 0.00960 11 4YY 0.00001 -0.04048 0.00000 0.00906 0.02206 12 4ZZ 0.00000 0.00112 -0.00001 0.00042 -0.00404 13 4XY 0.00000 -0.01456 0.00000 -0.00354 -0.01175 14 4XZ -0.02654 0.00000 0.02198 0.00000 0.00001 15 4YZ -0.01278 0.00000 0.01985 -0.00001 -0.00002 16 2 O 1S 0.00000 0.00059 0.00000 0.00216 -0.00839 17 2S -0.00001 0.00576 0.00001 -0.01104 0.01915 18 2PX 0.00000 -0.34595 0.00000 -0.02976 0.02790 19 2PY 0.00000 0.46257 0.00005 0.10439 0.01359 20 2PZ 0.48216 0.00004 -0.41874 -0.00001 0.00002 21 3S 0.00005 -0.03588 -0.00004 -0.03066 0.10753 22 3PX 0.00002 -0.25481 -0.00002 -0.06536 0.06126 23 3PY 0.00000 0.32636 0.00004 0.13533 0.06221 24 3PZ 0.30950 0.00002 -0.43262 0.00005 0.00009 25 4XX 0.00000 -0.01327 0.00000 -0.00299 0.00692 26 4YY 0.00000 0.01700 0.00001 -0.00024 0.00081 27 4ZZ 0.00000 0.00270 0.00000 -0.00445 -0.00653 28 4XY 0.00000 0.00554 0.00000 -0.00640 -0.00071 29 4XZ 0.02364 0.00000 -0.00022 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0.00200 0.00002 0.00002 0.00051 63 3PX -0.00001 0.00000 -0.00005 0.00001 0.00000 64 3PY 0.00000 -0.00008 0.00000 0.00000 0.00001 65 3PZ -0.00006 0.00002 0.00001 0.00000 0.00002 51 52 53 54 55 51 5 H 1S 0.21489 52 2S 0.09973 0.11834 53 3PX 0.00000 0.00000 0.00016 54 3PY 0.00000 0.00000 0.00000 0.00026 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 56 6 H 1S -0.00044 -0.00612 0.00003 0.00008 0.00001 57 2S -0.00660 -0.01472 0.00012 0.00021 -0.00007 58 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 59 3PY 0.00006 0.00011 0.00000 0.00000 0.00000 60 3PZ 0.00005 0.00016 0.00000 0.00000 0.00000 61 7 H 1S -0.00032 -0.00449 0.00000 0.00000 0.00012 62 2S -0.00450 -0.00937 0.00000 0.00000 0.00026 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00012 0.00026 0.00000 0.00000 0.00001 56 57 58 59 60 56 6 H 1S 0.21862 57 2S 0.11296 0.16018 58 3PX 0.00000 0.00000 0.00028 59 3PY 0.00000 0.00000 0.00000 0.00032 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 61 7 H 1S -0.00044 -0.00660 0.00000 0.00006 0.00005 62 2S -0.00612 -0.01472 -0.00005 0.00011 0.00017 63 3PX 0.00003 0.00012 0.00000 0.00000 0.00000 64 3PY 0.00008 0.00021 0.00000 0.00000 0.00000 65 3PZ 0.00001 -0.00007 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 H 1S 0.21488 62 2S 0.09974 0.11832 63 3PX 0.00000 0.00000 0.00016 64 3PY 0.00000 0.00000 0.00000 0.00026 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 Gross orbital populations: 1 1 1 C 1S 1.99199 2 2S 0.73771 3 2PX 0.73168 4 2PY 0.74455 5 2PZ 0.44416 6 3S 0.47057 7 3PX 0.10923 8 3PY 0.18285 9 3PZ 0.28307 10 4XX 0.01493 11 4YY 0.00767 12 4ZZ -0.02658 13 4XY 0.02173 14 4XZ 0.01100 15 4YZ 0.00409 16 2 O 1S 1.99271 17 2S 0.91770 18 2PX 1.00736 19 2PY 1.06988 20 2PZ 0.77151 21 3S 1.01679 22 3PX 0.51252 23 3PY 0.58252 24 3PZ 0.51592 25 4XX -0.00374 26 4YY -0.00946 27 4ZZ -0.00673 28 4XY 0.00780 29 4XZ 0.00702 30 4YZ 0.00370 31 3 H 1S 0.53816 32 2S 0.37090 33 3PX 0.00150 34 3PY 0.00849 35 3PZ 0.00129 36 4 C 1S 1.99193 37 2S 0.68840 38 2PX 0.69452 39 2PY 0.73067 40 2PZ 0.73023 41 3S 0.61623 42 3PX 0.27554 43 3PY 0.31127 44 3PZ 0.35077 45 4XX -0.00673 46 4YY -0.01206 47 4ZZ -0.00815 48 4XY 0.00861 49 4XZ 0.00165 50 4YZ 0.00769 51 5 H 1S 0.53040 52 2S 0.30568 53 3PX 0.00260 54 3PY 0.00425 55 3PZ 0.00595 56 6 H 1S 0.53844 57 2S 0.33637 58 3PX 0.00471 59 3PY 0.00520 60 3PZ 0.00248 61 7 H 1S 0.53039 62 2S 0.30568 63 3PX 0.00260 64 3PY 0.00423 65 3PZ 0.00597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.581333 0.545165 0.352029 0.308633 -0.020961 -0.016592 2 O 0.545165 7.960534 -0.048257 -0.074436 -0.000663 0.003835 3 H 0.352029 -0.048257 0.714868 -0.113339 0.004399 0.006260 4 C 0.308633 -0.074436 -0.113339 5.161734 0.377688 0.342578 5 H -0.020961 -0.000663 0.004399 0.377688 0.533484 -0.027170 6 H -0.016592 0.003835 0.006260 0.342578 -0.027170 0.605466 7 H -0.020956 -0.000677 0.004391 0.377703 -0.017910 -0.027170 7 1 C -0.020956 2 O -0.000677 3 H 0.004391 4 C 0.377703 5 H -0.017910 6 H -0.027170 7 H 0.533481 Mulliken charges: 1 1 C 0.271347 2 O -0.385501 3 H 0.079649 4 C -0.380560 5 H 0.151133 6 H 0.112794 7 H 0.151138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350997 2 O -0.385501 4 C 0.034504 Electronic spatial extent (au): = 168.5689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3508 Y= 1.0374 Z= 0.0004 Tot= 2.5695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6831 YY= -17.5934 ZZ= -17.4757 XY= -1.1487 XZ= 0.0007 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0991 YY= 0.9907 ZZ= 1.1084 XY= -1.1487 XZ= 0.0007 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3150 YYY= -0.0860 ZZZ= 0.0040 XYY= -0.7179 XXY= 0.3515 XXZ= 0.0009 XZZ= -1.0374 YZZ= -1.2184 YYZ= -0.0028 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.0055 YYYY= -42.2809 ZZZZ= -21.5242 XXXY= 1.6068 XXXZ= 0.0006 YYYX= 0.4732 YYYZ= 0.0035 ZZZX= 0.0067 ZZZY= -0.0013 XXYY= -30.2107 XXZZ= -26.6992 YYZZ= -10.3743 XXYZ= -0.0034 YYXZ= -0.0038 ZZXY= -0.6490 N-N= 6.906552629706D+01 E-N=-4.973327257103D+02 KE= 1.524250919570D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151923 29.030545 2 O -10.285407 15.885491 3 O -10.191524 15.879962 4 O -1.037519 2.667961 5 O -0.751149 1.451377 6 O -0.585410 1.525636 7 O -0.472220 1.525478 8 O -0.446349 1.057890 9 O -0.430306 1.813477 10 O -0.400477 1.410294 11 O -0.361016 1.776749 12 O -0.255032 2.187686 13 V -0.031974 1.833464 14 V 0.110648 1.013811 15 V 0.120870 1.043037 16 V 0.176127 0.972033 17 V 0.177653 1.128361 18 V 0.241887 1.491977 19 V 0.261434 1.619909 20 V 0.519103 1.918200 21 V 0.527534 1.925708 22 V 0.559061 1.978828 23 V 0.594801 1.751455 24 V 0.651423 3.013622 25 V 0.703570 2.526638 26 V 0.763258 1.968641 27 V 0.834271 2.566913 28 V 0.843919 2.304639 29 V 0.851295 2.434984 30 V 0.907769 2.501001 31 V 0.934761 2.534299 32 V 0.986370 3.484775 33 V 1.075281 3.133293 34 V 1.216917 2.097770 35 V 1.280752 2.360077 36 V 1.392161 2.653314 37 V 1.460052 2.621425 38 V 1.612744 2.649561 39 V 1.704762 2.750206 40 V 1.757445 3.191531 41 V 1.777476 2.922261 42 V 1.903624 2.916723 43 V 1.954505 3.191536 44 V 2.027970 2.850238 45 V 2.042157 3.463053 46 V 2.079405 3.200841 47 V 2.103484 3.416786 48 V 2.251104 3.368817 49 V 2.295408 3.295933 50 V 2.347630 3.636831 51 V 2.486611 3.490670 52 V 2.596288 3.883887 53 V 2.631557 3.812980 54 V 2.663202 3.649742 55 V 2.851194 4.215701 56 V 2.884102 3.903065 57 V 2.922921 4.519987 58 V 3.005067 4.681778 59 V 3.239238 4.963723 60 V 3.342839 5.064842 61 V 3.449378 5.208810 62 V 3.505716 5.288906 63 V 3.803539 10.272097 64 V 4.169375 9.837483 65 V 4.519919 10.080148 Total kinetic energy from orbitals= 1.524250919570D+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 Analyzing the SCF density Job title: Optimisation of ethanal 3 Storage needed: 13019 in NPA, 17159 in NBO ( 268435141 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99960 -10.17388 2 C 1 S Val( 2S) 0.97150 -0.24733 3 C 1 S Ryd( 3S) 0.00630 1.07636 4 C 1 S Ryd( 4S) 0.00009 3.81229 5 C 1 px Val( 2p) 0.84457 -0.01813 6 C 1 px Ryd( 3p) 0.01099 0.58733 7 C 1 py Val( 2p) 1.03843 -0.04627 8 C 1 py Ryd( 3p) 0.00450 0.77173 9 C 1 pz Val( 2p) 0.70666 -0.12890 10 C 1 pz Ryd( 3p) 0.00191 0.54377 11 C 1 dxy Ryd( 3d) 0.00128 2.43519 12 C 1 dxz Ryd( 3d) 0.00096 2.09747 13 C 1 dyz Ryd( 3d) 0.00040 1.98885 14 C 1 dx2y2 Ryd( 3d) 0.00289 2.67102 15 C 1 dz2 Ryd( 3d) 0.00029 2.28269 16 O 2 S Cor( 1S) 1.99982 -18.89829 17 O 2 S Val( 2S) 1.71648 -0.90391 18 O 2 S Ryd( 3S) 0.00128 1.48836 19 O 2 S Ryd( 4S) 0.00001 3.48655 20 O 2 px Val( 2p) 1.69257 -0.29069 21 O 2 px Ryd( 3p) 0.00147 1.13517 22 O 2 py Val( 2p) 1.77672 -0.27760 23 O 2 py Ryd( 3p) 0.00245 1.11001 24 O 2 pz Val( 2p) 1.31956 -0.24572 25 O 2 pz Ryd( 3p) 0.00017 0.98588 26 O 2 dxy Ryd( 3d) 0.00475 2.29519 27 O 2 dxz Ryd( 3d) 0.00277 1.82396 28 O 2 dyz Ryd( 3d) 0.00146 1.81926 29 O 2 dx2y2 Ryd( 3d) 0.00403 2.00737 30 O 2 dz2 Ryd( 3d) 0.00141 1.99030 31 H 3 S Val( 1S) 0.84868 0.02105 32 H 3 S Ryd( 2S) 0.00349 0.60429 33 H 3 px Ryd( 2p) 0.00007 2.45075 34 H 3 py Ryd( 2p) 0.00054 2.96530 35 H 3 pz Ryd( 2p) 0.00004 2.19474 36 C 4 S Cor( 1S) 1.99943 -10.06336 37 C 4 S Val( 2S) 1.14064 -0.28335 38 C 4 S Ryd( 3S) 0.00023 1.19680 39 C 4 S Ryd( 4S) 0.00001 4.32181 40 C 4 px Val( 2p) 1.12870 -0.10301 41 C 4 px Ryd( 3p) 0.00129 0.54327 42 C 4 py Val( 2p) 1.24672 -0.09648 43 C 4 py Ryd( 3p) 0.00201 0.61857 44 C 4 pz Val( 2p) 1.26584 -0.09741 45 C 4 pz Ryd( 3p) 0.00027 0.59955 46 C 4 dxy Ryd( 3d) 0.00079 2.39082 47 C 4 dxz Ryd( 3d) 0.00014 1.99952 48 C 4 dyz Ryd( 3d) 0.00068 2.53400 49 C 4 dx2y2 Ryd( 3d) 0.00038 2.21037 50 C 4 dz2 Ryd( 3d) 0.00058 2.40110 51 H 5 S Val( 1S) 0.73851 0.09144 52 H 5 S Ryd( 2S) 0.00081 0.61901 53 H 5 px Ryd( 2p) 0.00010 2.29842 54 H 5 py Ryd( 2p) 0.00016 2.56613 55 H 5 pz Ryd( 2p) 0.00025 2.80559 56 H 6 S Val( 1S) 0.76255 0.08264 57 H 6 S Ryd( 2S) 0.00141 0.62076 58 H 6 px Ryd( 2p) 0.00021 2.63441 59 H 6 py Ryd( 2p) 0.00022 2.71904 60 H 6 pz Ryd( 2p) 0.00007 2.31500 61 H 7 S Val( 1S) 0.73850 0.09139 62 H 7 S Ryd( 2S) 0.00081 0.61900 63 H 7 px Ryd( 2p) 0.00010 2.29861 64 H 7 py Ryd( 2p) 0.00016 2.56382 65 H 7 pz Ryd( 2p) 0.00025 2.80765 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.40961 1.99960 3.56117 0.02962 5.59039 O 2 -0.52495 1.99982 6.50533 0.01980 8.52495 H 3 0.14718 0.00000 0.84868 0.00414 0.85282 C 4 -0.78772 1.99943 4.78190 0.00639 6.78772 H 5 0.26016 0.00000 0.73851 0.00133 0.73984 H 6 0.23554 0.00000 0.76255 0.00191 0.76446 H 7 0.26017 0.00000 0.73850 0.00133 0.73983 ======================================================================= * Total * 0.00000 5.99885 17.93664 0.06451 24.00000 Natural Population -------------------------------------------------------- Core 5.99885 ( 99.9808% of 6) Valence 17.93664 ( 99.6480% of 18) Natural Minimal Basis 23.93549 ( 99.7312% of 24) Natural Rydberg Basis 0.06451 ( 0.2688% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 2.59)3S( 0.01)3p( 0.02)3d( 0.01) O 2 [core]2S( 1.72)2p( 4.79)3d( 0.01) H 3 1S( 0.85) C 4 [core]2S( 1.14)2p( 3.64) H 5 1S( 0.74) H 6 1S( 0.76) H 7 1S( 0.74) 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 23.34510 0.65490 3 8 0 1 2 1 0.07 2(2) 1.90 23.34510 0.65490 3 8 0 1 2 1 0.07 3(1) 1.80 23.79703 0.20297 3 7 0 2 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99885 ( 99.981% of 6) Valence Lewis 17.79818 ( 98.879% of 18) ================== ============================ Total Lewis 23.79703 ( 99.154% of 24) ----------------------------------------------------- Valence non-Lewis 0.16988 ( 0.708% of 24) Rydberg non-Lewis 0.03309 ( 0.138% of 24) ================== ============================ Total non-Lewis 0.20297 ( 0.846% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) C 1 - O 2 ( 33.77%) 0.5811* C 1 s( 31.32%)p 2.19( 68.55%)d 0.00( 0.13%) 0.0000 0.5562 -0.0619 -0.0038 -0.6687 -0.0713 -0.4815 -0.0365 -0.0001 0.0000 0.0312 0.0000 0.0000 0.0112 -0.0138 ( 66.23%) 0.8138* O 2 s( 40.59%)p 1.45( 59.02%)d 0.01( 0.39%) 0.0000 0.6367 -0.0237 0.0000 0.6161 -0.0078 0.4588 -0.0075 -0.0001 0.0000 0.0527 0.0000 0.0000 0.0175 -0.0283 2. (1.99550) BD ( 2) C 1 - O 2 ( 34.29%) 0.5856* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.9983 -0.0431 0.0000 -0.0320 -0.0232 0.0000 0.0000 ( 65.71%) 0.8106* O 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9983 -0.0107 0.0000 0.0459 0.0331 0.0000 0.0000 3. (1.99219) BD ( 1) C 1 - H 3 ( 59.17%) 0.7692* C 1 s( 32.91%)p 2.04( 67.03%)d 0.00( 0.07%) -0.0001 0.5729 0.0290 0.0011 -0.1082 -0.0133 0.8112 -0.0178 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0241 -0.0085 ( 40.83%) 0.6390* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0129 0.0027 -0.0238 0.0000 4. (1.99563) BD ( 1) C 1 - C 4 ( 47.82%) 0.6915* C 1 s( 35.92%)p 1.78( 64.03%)d 0.00( 0.05%) 0.0001 0.5993 0.0059 0.0006 0.7310 0.0066 -0.3254 0.0056 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0157 -0.0077 ( 52.18%) 0.7223* C 4 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.05%) 0.0002 0.4988 -0.0065 0.0003 -0.8008 -0.0050 0.3307 0.0003 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0140 -0.0099 5. (1.97702) BD ( 1) C 4 - H 5 ( 62.77%) 0.7923* C 4 s( 25.18%)p 2.97( 74.78%)d 0.00( 0.04%) 0.0000 0.5018 0.0013 -0.0001 0.1113 0.0103 -0.4865 -0.0019 -0.7061 0.0049 -0.0025 -0.0020 0.0163 -0.0057 0.0113 ( 37.23%) 0.6102* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 -0.0034 0.0121 0.0171 6. (1.99094) BD ( 1) C 4 - H 6 ( 61.85%) 0.7865* C 4 s( 24.75%)p 3.04( 75.20%)d 0.00( 0.05%) -0.0001 0.4975 0.0008 -0.0002 0.5769 0.0083 0.6473 -0.0079 -0.0016 0.0000 0.0187 0.0000 -0.0001 -0.0037 -0.0108 ( 38.15%) 0.6176* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 -0.0150 -0.0151 0.0000 7. (1.97695) BD ( 1) C 4 - H 7 ( 62.77%) 0.7923* C 4 s( 25.18%)p 2.97( 74.78%)d 0.00( 0.04%) 0.0000 0.5017 0.0013 -0.0001 0.1123 0.0103 -0.4840 -0.0020 0.7077 -0.0049 -0.0025 0.0020 -0.0162 -0.0057 0.0114 ( 37.23%) 0.6102* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 -0.0035 0.0121 -0.0171 8. (1.99960) CR ( 1) C 1 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 9. (1.99982) CR ( 1) O 2 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 10. (1.99943) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98456) LP ( 1) O 2 s( 59.42%)p 0.68( 40.54%)d 0.00( 0.05%) -0.0004 0.7707 0.0129 -0.0001 -0.5124 -0.0002 -0.3778 -0.0005 0.0000 0.0000 -0.0167 0.0000 0.0000 -0.0054 0.0129 12. (1.88689) LP ( 2) O 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0024 0.0058 0.0001 0.5952 0.0082 -0.8022 -0.0096 -0.0001 0.0000 -0.0146 0.0000 0.0000 0.0434 -0.0005 13. (0.01185) RY*( 1) C 1 s( 17.62%)p 4.61( 81.27%)d 0.06( 1.10%) 0.0000 0.0518 0.4132 -0.0534 -0.0745 0.7832 -0.0358 0.4388 0.0000 0.0000 0.0004 0.0000 0.0000 0.1036 -0.0166 14. (0.00362) RY*( 2) C 1 s( 21.68%)p 0.32( 6.87%)d 3.30( 71.45%) 0.0000 0.0006 0.4651 0.0203 0.0010 -0.2180 -0.0406 0.1397 0.0000 0.0003 0.2595 0.0001 0.0001 -0.8045 -0.0091 15. (0.00148) RY*( 3) C 1 s( 0.00%)p 1.00( 69.49%)d 0.44( 30.51%) 0.0000 0.0000 0.0002 -0.0001 0.0000 0.0002 0.0000 -0.0003 -0.0523 -0.8319 -0.0001 -0.5498 0.0540 -0.0004 -0.0002 16. (0.00120) RY*( 4) C 1 s( 10.96%)p 6.11( 67.01%)d 2.01( 22.03%) 0.0000 0.0010 0.3175 0.0936 -0.0191 0.2878 -0.0324 -0.7654 0.0000 0.0002 -0.4334 0.0005 0.0003 -0.1640 0.0746 17. (0.00010) RY*( 5) C 1 s( 45.57%)p 0.57( 26.14%)d 0.62( 28.29%) 18. (0.00007) RY*( 6) C 1 s( 46.48%)p 0.14( 6.64%)d 1.01( 46.88%) 19. (0.00001) RY*( 7) C 1 s( 55.62%)p 0.21( 11.66%)d 0.59( 32.72%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 21. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 30.41%)d 2.29( 69.59%) 22. (0.00001) RY*(10) C 1 s( 1.91%)p 0.42( 0.81%)d51.00( 97.28%) 23. (0.00336) RY*( 1) O 2 s( 0.92%)p99.99( 98.96%)d 0.13( 0.12%) 0.0000 -0.0003 0.0946 -0.0158 -0.0065 0.5940 0.0132 -0.7978 0.0000 0.0000 -0.0253 0.0000 0.0000 0.0232 0.0046 24. (0.00028) RY*( 2) O 2 s( 34.23%)p 1.32( 45.21%)d 0.60( 20.55%) 0.0000 0.0185 0.5842 -0.0266 0.0374 0.4973 0.0316 0.4499 0.0000 0.0004 -0.3949 -0.0001 0.0001 -0.1333 0.1783 25. (0.00009) RY*( 3) O 2 s( 45.14%)p 0.02( 1.08%)d 1.19( 53.78%) 26. (0.00004) RY*( 4) O 2 s( 0.00%)p 1.00( 82.51%)d 0.21( 17.49%) 27. (0.00000) RY*( 5) O 2 s( 94.09%)p 0.00( 0.31%)d 0.06( 5.60%) 28. (0.00001) RY*( 6) O 2 s( 21.73%)p 2.34( 50.80%)d 1.26( 27.47%) 29. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 15.06%)d 5.64( 84.94%) 30. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 2.75%)d35.35( 97.25%) 31. (0.00000) RY*( 9) O 2 s( 3.76%)p 0.22( 0.81%)d25.37( 95.42%) 32. (0.00000) RY*(10) O 2 s( 0.12%)p29.79( 3.47%)d99.99( 96.41%) 33. (0.00364) RY*( 1) H 3 s( 99.63%)p 0.00( 0.37%) -0.0118 0.9981 -0.0456 0.0404 0.0000 34. (0.00005) RY*( 2) H 3 s( 0.26%)p99.99( 99.74%) 35. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 36. (0.00002) RY*( 4) H 3 s( 0.17%)p99.99( 99.83%) 37. (0.00246) RY*( 1) C 4 s( 0.01%)p99.99( 96.85%)d99.99( 3.14%) 0.0000 0.0012 0.0034 0.0093 0.0016 -0.4965 -0.0081 -0.8497 0.0000 0.0006 0.0824 0.0000 -0.0001 0.1563 -0.0132 38. (0.00071) RY*( 2) C 4 s( 26.91%)p 2.38( 64.02%)d 0.34( 9.06%) 0.0000 -0.0099 0.5181 -0.0255 -0.0086 0.6702 0.0089 -0.4369 0.0000 0.0013 -0.2784 -0.0004 0.0002 -0.1047 0.0466 39. (0.00038) RY*( 3) C 4 s( 0.00%)p 1.00( 58.80%)d 0.70( 41.20%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0009 0.0000 -0.0011 -0.0129 -0.7667 -0.0001 0.5875 -0.2585 0.0001 0.0006 40. (0.00007) RY*( 4) C 4 s( 16.27%)p 1.73( 28.11%)d 3.42( 55.62%) 41. (0.00003) RY*( 5) C 4 s( 50.58%)p 0.06( 2.92%)d 0.92( 46.50%) 42. (0.00000) RY*( 6) C 4 s( 84.28%)p 0.05( 4.12%)d 0.14( 11.59%) 43. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 36.99%)d 1.70( 63.01%) 44. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 4.26%)d22.47( 95.74%) 45. (0.00000) RY*( 9) C 4 s( 16.16%)p 0.21( 3.36%)d 4.98( 80.48%) 46. (0.00000) RY*(10) C 4 s( 5.79%)p 0.13( 0.73%)d16.13( 93.48%) 47. (0.00084) RY*( 1) H 5 s( 96.87%)p 0.03( 3.13%) -0.0008 0.9842 -0.1547 0.0744 -0.0432 48. (0.00008) RY*( 2) H 5 s( 2.24%)p43.64( 97.76%) 49. (0.00008) RY*( 3) H 5 s( 0.70%)p99.99( 99.30%) 50. (0.00000) RY*( 4) H 5 s( 0.24%)p99.99( 99.76%) 51. (0.00142) RY*( 1) H 6 s( 99.31%)p 0.01( 0.69%) -0.0008 0.9965 -0.0479 0.0682 -0.0002 52. (0.00007) RY*( 2) H 6 s( 0.66%)p99.99( 99.34%) 53. (0.00007) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 54. (0.00001) RY*( 4) H 6 s( 0.08%)p99.99( 99.92%) 55. (0.00083) RY*( 1) H 7 s( 96.84%)p 0.03( 3.16%) -0.0008 0.9841 -0.1555 0.0746 0.0431 56. (0.00008) RY*( 2) H 7 s( 2.26%)p43.16( 97.74%) 57. (0.00008) RY*( 3) H 7 s( 0.70%)p99.99( 99.30%) 58. (0.00000) RY*( 4) H 7 s( 0.24%)p99.99( 99.76%) 59. (0.00700) BD*( 1) C 1 - O 2 ( 66.23%) 0.8138* C 1 s( 31.32%)p 2.19( 68.55%)d 0.00( 0.13%) 0.0000 0.5562 -0.0619 -0.0038 -0.6687 -0.0713 -0.4815 -0.0365 -0.0001 0.0000 0.0312 0.0000 0.0000 0.0112 -0.0138 ( 33.77%) -0.5811* O 2 s( 40.59%)p 1.45( 59.02%)d 0.01( 0.39%) 0.0000 0.6367 -0.0237 0.0000 0.6161 -0.0078 0.4588 -0.0075 -0.0001 0.0000 0.0527 0.0000 0.0000 0.0175 -0.0283 60. (0.03687) BD*( 2) C 1 - O 2 ( 65.71%) 0.8106* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.9983 -0.0431 0.0000 -0.0320 -0.0232 0.0000 0.0000 ( 34.29%) -0.5856* O 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9983 -0.0107 0.0000 0.0459 0.0331 0.0000 0.0000 61. (0.06024) BD*( 1) C 1 - H 3 ( 40.83%) 0.6390* C 1 s( 32.91%)p 2.04( 67.03%)d 0.00( 0.07%) 0.0001 -0.5729 -0.0290 -0.0011 0.1082 0.0133 -0.8112 0.0178 0.0000 0.0000 0.0027 0.0000 0.0000 0.0241 0.0085 ( 59.17%) -0.7692* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0129 -0.0027 0.0238 0.0000 62. (0.05125) BD*( 1) C 1 - C 4 ( 52.18%) 0.7223* C 1 s( 35.92%)p 1.78( 64.03%)d 0.00( 0.05%) 0.0001 0.5993 0.0059 0.0006 0.7310 0.0066 -0.3254 0.0056 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0157 -0.0077 ( 47.82%) -0.6915* C 4 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.05%) 0.0002 0.4988 -0.0065 0.0003 -0.8008 -0.0050 0.3307 0.0003 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0140 -0.0099 63. (0.00451) BD*( 1) C 4 - H 5 ( 37.23%) 0.6102* C 4 s( 25.18%)p 2.97( 74.78%)d 0.00( 0.04%) 0.0000 -0.5018 -0.0013 0.0001 -0.1113 -0.0103 0.4865 0.0019 0.7061 -0.0049 0.0025 0.0020 -0.0163 0.0057 -0.0113 ( 62.77%) -0.7923* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0001 0.0034 -0.0121 -0.0171 64. (0.00549) BD*( 1) C 4 - H 6 ( 38.15%) 0.6176* C 4 s( 24.75%)p 3.04( 75.20%)d 0.00( 0.05%) 0.0001 -0.4975 -0.0008 0.0002 -0.5769 -0.0083 -0.6473 0.0079 0.0016 0.0000 -0.0187 0.0000 0.0001 0.0037 0.0108 ( 61.85%) -0.7865* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0150 0.0151 0.0000 65. (0.00451) BD*( 1) C 4 - H 7 ( 37.23%) 0.6102* C 4 s( 25.18%)p 2.97( 74.78%)d 0.00( 0.04%) 0.0000 -0.5017 -0.0013 0.0001 -0.1123 -0.0103 0.4840 0.0020 -0.7077 0.0049 0.0025 -0.0020 0.0162 0.0057 -0.0114 ( 62.77%) -0.7923* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0001 0.0035 -0.0121 0.0171 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 ======================================================================================== 2. BD ( 2) C 1 - O 2 90.0 215.9 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - H 3 90.0 93.7 90.0 98.7 5.0 -- -- -- 4. BD ( 1) C 1 - C 4 90.0 338.1 90.0 336.6 1.6 -- -- -- 6. BD ( 1) C 4 - H 6 90.1 48.6 90.1 47.5 1.1 -- -- -- 11. LP ( 1) O 2 -- -- 90.0 216.4 -- -- -- -- 12. LP ( 2) O 2 -- -- 90.0 306.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 13. RY*( 1) C 1 1.21 1.72 0.041 2. BD ( 2) C 1 - O 2 / 63. BD*( 1) C 4 - H 5 0.97 0.86 0.026 2. BD ( 2) C 1 - O 2 / 65. BD*( 1) C 4 - H 7 0.97 0.86 0.026 3. BD ( 1) C 1 - H 3 / 23. RY*( 1) O 2 1.48 1.67 0.045 3. BD ( 1) C 1 - H 3 / 37. RY*( 1) C 4 0.85 1.23 0.029 3. BD ( 1) C 1 - H 3 / 63. BD*( 1) C 4 - H 5 0.69 1.03 0.024 3. BD ( 1) C 1 - H 3 / 65. BD*( 1) C 4 - H 7 0.69 1.03 0.024 4. BD ( 1) C 1 - C 4 / 23. RY*( 1) O 2 1.42 1.75 0.044 5. BD ( 1) C 4 - H 5 / 15. RY*( 3) C 1 0.63 1.51 0.028 5. BD ( 1) C 4 - H 5 / 60. BD*( 2) C 1 - O 2 3.86 0.53 0.040 5. BD ( 1) C 4 - H 5 / 61. BD*( 1) C 1 - H 3 1.04 0.94 0.028 6. BD ( 1) C 4 - H 6 / 16. RY*( 4) C 1 0.69 1.69 0.031 6. BD ( 1) C 4 - H 6 / 59. BD*( 1) C 1 - O 2 3.66 1.10 0.057 7. BD ( 1) C 4 - H 7 / 15. RY*( 3) C 1 0.63 1.51 0.028 7. BD ( 1) C 4 - H 7 / 60. BD*( 2) C 1 - O 2 3.88 0.53 0.040 7. BD ( 1) C 4 - H 7 / 61. BD*( 1) C 1 - H 3 1.03 0.94 0.028 8. CR ( 1) C 1 / 24. RY*( 2) O 2 0.51 11.54 0.068 8. CR ( 1) C 1 / 38. RY*( 2) C 4 0.89 11.07 0.089 9. CR ( 1) O 2 / 13. RY*( 1) C 1 5.00 19.56 0.280 10. CR ( 1) C 4 / 17. RY*( 5) C 1 0.52 11.43 0.069 10. CR ( 1) C 4 / 47. RY*( 1) H 5 0.51 10.74 0.066 10. CR ( 1) C 4 / 55. RY*( 1) H 7 0.51 10.74 0.066 11. LP ( 1) O 2 / 13. RY*( 1) C 1 11.58 1.37 0.112 11. LP ( 1) O 2 / 61. BD*( 1) C 1 - H 3 1.28 1.12 0.034 11. LP ( 1) O 2 / 62. BD*( 1) C 1 - C 4 1.14 1.06 0.031 12. LP ( 2) O 2 / 14. RY*( 2) C 1 1.94 2.44 0.063 12. LP ( 2) O 2 / 17. RY*( 5) C 1 0.85 1.63 0.034 12. LP ( 2) O 2 / 33. RY*( 1) H 3 0.56 0.86 0.020 12. LP ( 2) O 2 / 61. BD*( 1) C 1 - H 3 20.05 0.68 0.106 12. LP ( 2) O 2 / 62. BD*( 1) C 1 - C 4 19.45 0.62 0.100 12. LP ( 2) O 2 / 64. BD*( 1) C 4 - H 6 0.52 0.74 0.018 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - O 2 1.99850 -1.05331 13(g) 2. BD ( 2) C 1 - O 2 1.99550 -0.37743 65(v),63(v) 3. BD ( 1) C 1 - H 3 1.99219 -0.55166 23(v),37(v),63(v),65(v) 4. BD ( 1) C 1 - C 4 1.99563 -0.62614 23(v) 5. BD ( 1) C 4 - H 5 1.97702 -0.52525 60(v),61(v),15(v) 6. BD ( 1) C 4 - H 6 1.99094 -0.52481 59(v),16(v) 7. BD ( 1) C 4 - H 7 1.97695 -0.52527 60(v),61(v),15(v) 8. CR ( 1) C 1 1.99960 -10.17389 38(v),24(v) 9. CR ( 1) O 2 1.99982 -18.89936 13(v) 10. CR ( 1) C 4 1.99943 -10.06331 17(v),47(v),55(v) 11. LP ( 1) O 2 1.98456 -0.70106 13(v),61(v),62(v) 12. LP ( 2) O 2 1.88689 -0.26449 61(v),62(v),14(v),17(v) 33(r),64(r) 13. RY*( 1) C 1 0.01185 0.66423 14. RY*( 2) C 1 0.00362 2.17243 15. RY*( 3) C 1 0.00148 0.98424 16. RY*( 4) C 1 0.00120 1.16370 17. RY*( 5) C 1 0.00010 1.36509 18. RY*( 6) C 1 0.00007 2.74401 19. RY*( 7) C 1 0.00001 3.22509 20. RY*( 8) C 1 0.00000 1.99644 21. RY*( 9) C 1 0.00000 1.65044 22. RY*( 10) C 1 0.00001 2.25729 23. RY*( 1) O 2 0.00336 1.12060 24. RY*( 2) O 2 0.00028 1.37081 25. RY*( 3) O 2 0.00009 2.31536 26. RY*( 4) O 2 0.00004 1.11022 27. RY*( 5) O 2 0.00000 3.36378 28. RY*( 6) O 2 0.00001 1.37408 29. RY*( 7) O 2 0.00000 1.73363 30. RY*( 8) O 2 0.00000 1.78609 31. RY*( 9) O 2 0.00000 2.06865 32. RY*( 10) O 2 0.00000 1.89630 33. RY*( 1) H 3 0.00364 0.59588 34. RY*( 2) H 3 0.00005 2.45493 35. RY*( 3) H 3 0.00004 2.19474 36. RY*( 4) H 3 0.00002 2.95824 37. RY*( 1) C 4 0.00246 0.68203 38. RY*( 2) C 4 0.00071 0.89582 39. RY*( 3) C 4 0.00038 1.23160 40. RY*( 4) C 4 0.00007 1.72317 41. RY*( 5) C 4 0.00003 2.45629 42. RY*( 6) C 4 0.00000 3.59979 43. RY*( 7) C 4 0.00000 1.51261 44. RY*( 8) C 4 0.00000 2.38383 45. RY*( 9) C 4 0.00000 1.99688 46. RY*( 10) C 4 0.00000 2.31576 47. RY*( 1) H 5 0.00084 0.67832 48. RY*( 2) H 5 0.00008 2.25543 49. RY*( 3) H 5 0.00008 2.33476 50. RY*( 4) H 5 0.00000 3.01582 51. RY*( 1) H 6 0.00142 0.62689 52. RY*( 2) H 6 0.00007 2.29385 53. RY*( 3) H 6 0.00007 2.31500 54. RY*( 4) H 6 0.00001 3.04808 55. RY*( 1) H 7 0.00083 0.67886 56. RY*( 2) H 7 0.00008 2.25504 57. RY*( 3) H 7 0.00008 2.33474 58. RY*( 4) H 7 0.00000 3.01562 59. BD*( 1) C 1 - O 2 0.00700 0.57781 60. BD*( 2) C 1 - O 2 0.03687 0.00096 61. BD*( 1) C 1 - H 3 0.06024 0.41572 62. BD*( 1) C 1 - C 4 0.05125 0.35627 63. BD*( 1) C 4 - H 5 0.00451 0.48041 64. BD*( 1) C 4 - H 6 0.00549 0.47722 65. BD*( 1) C 4 - H 7 0.00451 0.48037 ------------------------------- Total Lewis 23.79703 ( 99.1543%) Valence non-Lewis 0.16988 ( 0.7078%) Rydberg non-Lewis 0.03309 ( 0.1379%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022731389 0.017499797 -0.000050898 2 8 -0.028050856 -0.004629808 0.000048923 3 1 0.002795243 -0.001805043 0.000002241 4 6 0.009103292 -0.029605830 -0.000027948 5 1 0.005003585 0.009826812 -0.012571945 6 1 -0.016574549 -0.001111557 0.000010678 7 1 0.004991896 0.009825630 0.012588950 ------------------------------------------------------------------- Cartesian Forces: Max 0.029605830 RMS 0.012793689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028050834 RMS 0.009300321 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.28519 Eigenvalues --- 0.32552 0.37230 0.37230 0.37230 0.92213 RFO step: Lambda=-4.04819620D-03 EMin= 2.36824074D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02189934 RMS(Int)= 0.00030178 Iteration 2 RMS(Cart)= 0.00027074 RMS(Int)= 0.00009083 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31929 -0.02805 0.00000 -0.03029 -0.03029 2.28901 R2 2.09846 0.00004 0.00000 0.00011 0.00011 2.09857 R3 2.91018 -0.01071 0.00000 -0.03702 -0.03702 2.87316 R4 2.02201 0.01661 0.00000 0.04414 0.04414 2.06615 R5 2.02201 0.01641 0.00000 0.04361 0.04361 2.06561 R6 2.02201 0.01662 0.00000 0.04417 0.04417 2.06618 A1 2.13323 -0.00591 0.00000 -0.03206 -0.03206 2.10117 A2 2.13323 0.00483 0.00000 0.02156 0.02156 2.15479 A3 2.01673 0.00108 0.00000 0.01050 0.01050 2.02723 A4 1.91063 -0.00086 0.00000 -0.00853 -0.00871 1.90192 A5 1.91063 0.00455 0.00000 0.03442 0.03431 1.94495 A6 1.91063 -0.00086 0.00000 -0.00860 -0.00877 1.90186 A7 1.91063 -0.00065 0.00000 0.00277 0.00267 1.91330 A8 1.91063 -0.00153 0.00000 -0.02265 -0.02291 1.88773 A9 1.91063 -0.00066 0.00000 0.00260 0.00249 1.91313 D1 1.04526 -0.00147 0.00000 -0.01936 -0.01930 1.02596 D2 3.13965 0.00001 0.00000 -0.00012 -0.00011 3.13954 D3 -1.04914 0.00146 0.00000 0.01887 0.01881 -1.03033 D4 -2.09637 -0.00147 0.00000 -0.01965 -0.01958 -2.11596 D5 -0.00198 0.00000 0.00000 -0.00040 -0.00040 -0.00238 D6 2.09242 0.00146 0.00000 0.01859 0.01853 2.11094 Item Value Threshold Converged? Maximum Force 0.028051 0.000450 NO RMS Force 0.009300 0.000300 NO Maximum Displacement 0.059633 0.001800 NO RMS Displacement 0.021899 0.001200 NO Predicted change in Energy=-2.049675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270618 0.318705 -0.000085 2 8 0 0.940604 0.306047 -0.002122 3 1 0 -0.842351 -0.633326 0.002227 4 6 0 -1.095612 1.595825 -0.000061 5 1 0 -0.839857 2.184231 -0.885385 6 1 0 -2.167030 1.379315 -0.000103 7 1 0 -0.840057 2.183994 0.885498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211290 0.000000 3 H 1.110516 2.015284 0.000000 4 C 1.520412 2.410334 2.243493 0.000000 5 H 2.141957 2.734551 2.954063 1.093358 0.000000 6 H 2.172849 3.287750 2.409461 1.093075 1.786898 7 H 2.141920 2.735930 2.952535 1.093373 1.770882 6 7 6 H 0.000000 7 H 1.786800 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 -0.240106 0.412598 -0.000071 2 8 0 -1.229011 -0.286894 0.000017 3 1 0 -0.334680 1.519079 0.000121 4 6 0 1.176773 -0.138862 -0.000016 5 1 0 1.313656 -0.767282 -0.884201 6 1 0 1.918103 0.664406 -0.002205 7 1 0 1.315006 -0.763467 0.886677 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6633779 10.1095316 9.0393161 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4033864974 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 6.08D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000000 0.000105 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3221787. 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) = -153.833875151 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000992196 0.002898445 0.000024002 2 8 -0.001030290 0.000275070 -0.000011843 3 1 -0.001068607 -0.001188537 0.000000104 4 6 0.000798658 -0.005820467 -0.000027744 5 1 0.000042555 0.001472880 -0.000021737 6 1 0.000227248 0.000896282 0.000002897 7 1 0.000038239 0.001466327 0.000034321 ------------------------------------------------------------------- Cartesian Forces: Max 0.005820467 RMS 0.001585255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002267857 RMS 0.000901314 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.05D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4222D-01 Trust test= 1.04D+00 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06983 0.07209 0.15569 Eigenvalues --- 0.16000 0.16000 0.16345 0.22145 0.27397 Eigenvalues --- 0.32428 0.36863 0.37230 0.38461 0.91891 RFO step: Lambda=-7.60416040D-05 EMin= 2.36823345D-03 Quartic linear search produced a step of 0.05994. Iteration 1 RMS(Cart)= 0.00387929 RMS(Int)= 0.00003412 Iteration 2 RMS(Cart)= 0.00002902 RMS(Int)= 0.00002183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28901 -0.00103 -0.00182 0.00008 -0.00174 2.28727 R2 2.09857 0.00157 0.00001 0.00510 0.00511 2.10368 R3 2.87316 -0.00227 -0.00222 -0.00689 -0.00911 2.86406 R4 2.06615 0.00082 0.00265 0.00050 0.00314 2.06929 R5 2.06561 -0.00040 0.00261 -0.00296 -0.00034 2.06527 R6 2.06618 0.00083 0.00265 0.00051 0.00316 2.06933 A1 2.10117 0.00041 -0.00192 0.00390 0.00197 2.10314 A2 2.15479 -0.00019 0.00129 -0.00181 -0.00052 2.15427 A3 2.02723 -0.00022 0.00063 -0.00208 -0.00146 2.02577 A4 1.90192 0.00097 -0.00052 0.00593 0.00538 1.90730 A5 1.94495 0.00097 0.00206 0.00683 0.00883 1.95378 A6 1.90186 0.00096 -0.00053 0.00582 0.00526 1.90712 A7 1.91330 -0.00073 0.00016 -0.00314 -0.00303 1.91027 A8 1.88773 -0.00150 -0.00137 -0.01271 -0.01410 1.87363 A9 1.91313 -0.00073 0.00015 -0.00323 -0.00313 1.91000 D1 1.02596 -0.00036 -0.00116 -0.00797 -0.00914 1.01682 D2 3.13954 0.00000 -0.00001 -0.00359 -0.00360 3.13594 D3 -1.03033 0.00034 0.00113 0.00060 0.00174 -1.02858 D4 -2.11596 -0.00035 -0.00117 -0.00339 -0.00457 -2.12053 D5 -0.00238 0.00001 -0.00002 0.00100 0.00097 -0.00140 D6 2.11094 0.00035 0.00111 0.00519 0.00631 2.11725 Item Value Threshold Converged? Maximum Force 0.002268 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.010868 0.001800 NO RMS Displacement 0.003884 0.001200 NO Predicted change in Energy=-4.442568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270293 0.318382 0.001148 2 8 0 0.940028 0.308387 -0.003605 3 1 0 -0.843212 -0.636092 0.002394 4 6 0 -1.094806 1.590074 0.000111 5 1 0 -0.838738 2.186290 -0.881946 6 1 0 -2.167568 1.381272 -0.000667 7 1 0 -0.840331 2.186478 0.882532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210371 0.000000 3 H 1.113220 2.017925 0.000000 4 C 1.515593 2.404846 2.240339 0.000000 5 H 2.142911 2.731668 2.957688 1.095020 0.000000 6 H 2.174717 3.287590 2.413232 1.092894 1.786196 7 H 2.142793 2.735350 2.956611 1.095044 1.764478 6 7 6 H 0.000000 7 H 1.786044 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 -0.239565 0.412587 0.000821 2 8 0 -1.227194 -0.287118 -0.000214 3 1 0 -0.333011 1.521875 -0.001658 4 6 0 1.172950 -0.136799 -0.000158 5 1 0 1.312753 -0.773240 -0.880197 6 1 0 1.921034 0.659923 -0.004677 7 1 0 1.316462 -0.766341 0.884264 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6688669 10.1464337 9.0652446 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4671524641 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 6.04D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000374 -0.000070 0.000130 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=3221787. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -153.833926601 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595094 0.000463944 -0.000523275 2 8 0.000576569 -0.000061630 0.000173349 3 1 -0.000100579 -0.000077990 0.000183765 4 6 0.000011501 -0.001052915 0.000126420 5 1 -0.000049993 0.000217839 0.000182433 6 1 0.000256181 0.000244366 0.000018128 7 1 -0.000098585 0.000266387 -0.000160820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052915 RMS 0.000358545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576414 RMS 0.000226115 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.14D-05 DEPred=-4.44D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 5.7555D-01 7.6601D-02 Trust test= 1.16D+00 RLast= 2.55D-02 DXMaxT set to 3.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00236 0.00245 0.06726 0.06875 0.13424 Eigenvalues --- 0.16000 0.16028 0.16173 0.22216 0.27041 Eigenvalues --- 0.32676 0.36862 0.37232 0.38782 0.94942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.19539545D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18027 -0.18027 Iteration 1 RMS(Cart)= 0.01787577 RMS(Int)= 0.00090689 Iteration 2 RMS(Cart)= 0.00065505 RMS(Int)= 0.00066350 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00066350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28727 0.00058 -0.00031 -0.00024 -0.00055 2.28672 R2 2.10368 0.00012 0.00092 0.00211 0.00303 2.10671 R3 2.86406 -0.00034 -0.00164 -0.00487 -0.00651 2.85755 R4 2.06929 -0.00004 0.00057 0.00149 0.00206 2.07135 R5 2.06527 -0.00030 -0.00006 -0.00047 -0.00053 2.06474 R6 2.06933 -0.00001 0.00057 0.00160 0.00217 2.07150 A1 2.10314 -0.00001 0.00036 0.00041 -0.00099 2.10214 A2 2.15427 0.00012 -0.00009 0.00085 -0.00099 2.15328 A3 2.02577 -0.00011 -0.00026 -0.00085 -0.00287 2.02291 A4 1.90730 0.00022 0.00097 0.00307 0.00402 1.91133 A5 1.95378 0.00019 0.00159 0.00515 0.00671 1.96049 A6 1.90712 0.00032 0.00095 0.00375 0.00467 1.91179 A7 1.91027 -0.00017 -0.00055 -0.00184 -0.00241 1.90786 A8 1.87363 -0.00037 -0.00254 -0.00847 -0.01102 1.86261 A9 1.91000 -0.00022 -0.00056 -0.00223 -0.00282 1.90718 D1 1.01682 0.00004 -0.00165 0.05077 0.04906 1.06587 D2 3.13594 0.00011 -0.00065 0.05394 0.05323 -3.09401 D3 -1.02858 0.00018 0.00031 0.05707 0.05734 -0.97124 D4 -2.12053 -0.00018 -0.00082 -0.06000 -0.06078 -2.18131 D5 -0.00140 -0.00012 0.00018 -0.05683 -0.05661 -0.05801 D6 2.11725 -0.00005 0.00114 -0.05370 -0.05250 2.06476 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.055718 0.001800 NO RMS Displacement 0.017875 0.001200 NO Predicted change in Energy=-2.438238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269993 0.317937 -0.028336 2 8 0 0.939407 0.309475 0.011357 3 1 0 -0.843475 -0.636812 0.020676 4 6 0 -1.094173 1.585531 -0.005374 5 1 0 -0.845116 2.199991 -0.878222 6 1 0 -2.167761 1.382581 -0.000812 7 1 0 -0.833810 2.176087 0.880680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210080 0.000000 3 H 1.114823 2.018468 0.000000 4 C 1.512149 2.400842 2.236590 0.000000 5 H 2.143642 2.747712 2.975814 1.096109 0.000000 6 H 2.176177 3.287277 2.414982 1.092612 1.785329 7 H 2.144043 2.717399 2.941445 1.096191 1.759101 6 7 6 H 0.000000 7 H 1.784966 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 -0.239135 0.412694 -0.020758 2 8 0 -1.225940 -0.287185 0.005284 3 1 0 -0.331525 1.521938 0.041462 4 6 0 1.170083 -0.135168 0.002633 5 1 0 1.331254 -0.768596 -0.877281 6 1 0 1.922948 0.656454 0.020789 7 1 0 1.299156 -0.777476 0.881505 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6743782 10.1720016 9.0847926 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5108559244 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 6.02D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001913 0.001071 0.000093 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3221787. 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) = -153.833491711 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001335730 -0.001180105 0.012576847 2 8 0.001536387 -0.000211022 -0.004320187 3 1 0.000391656 0.000331672 -0.004194380 4 6 -0.000539528 0.002680974 -0.003713191 5 1 -0.000552515 -0.000032574 0.000194213 6 1 0.000185636 -0.000307679 -0.000294608 7 1 0.000314094 -0.001281266 -0.000248693 ------------------------------------------------------------------- Cartesian Forces: Max 0.012576847 RMS 0.003265314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003027135 RMS 0.001595970 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 4.35D-04 DEPred=-2.44D-05 R=-1.78D+01 Trust test=-1.78D+01 RLast= 1.36D-01 DXMaxT set to 1.71D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94830. Iteration 1 RMS(Cart)= 0.01695714 RMS(Int)= 0.00055859 Iteration 2 RMS(Cart)= 0.00058970 RMS(Int)= 0.00003249 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00003249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28672 0.00140 0.00052 0.00000 0.00052 2.28724 R2 2.10671 -0.00067 -0.00287 0.00000 -0.00287 2.10384 R3 2.85755 0.00115 0.00617 0.00000 0.00617 2.86372 R4 2.07135 -0.00030 -0.00195 0.00000 -0.00195 2.06940 R5 2.06474 -0.00013 0.00051 0.00000 0.00051 2.06524 R6 2.07150 -0.00082 -0.00206 0.00000 -0.00206 2.06944 A1 2.10214 -0.00035 0.00094 0.00000 0.00103 2.10317 A2 2.15328 0.00051 0.00094 0.00000 0.00103 2.15430 A3 2.02291 0.00034 0.00272 0.00000 0.00280 2.02571 A4 1.91133 0.00095 -0.00382 0.00000 -0.00381 1.90751 A5 1.96049 -0.00044 -0.00636 0.00000 -0.00636 1.95413 A6 1.91179 -0.00150 -0.00443 0.00000 -0.00443 1.90736 A7 1.90786 -0.00022 0.00229 0.00000 0.00229 1.91015 A8 1.86261 0.00052 0.01045 0.00000 0.01045 1.87306 A9 1.90718 0.00073 0.00268 0.00000 0.00268 1.90986 D1 1.06587 -0.00271 -0.04652 0.00000 -0.04652 1.01935 D2 -3.09401 -0.00261 -0.05048 0.00000 -0.05048 3.13870 D3 -0.97124 -0.00303 -0.05438 0.00000 -0.05438 -1.02562 D4 -2.18131 0.00271 0.05764 0.00000 0.05764 -2.12367 D5 -0.05801 0.00281 0.05368 0.00000 0.05368 -0.00433 D6 2.06476 0.00240 0.04978 0.00000 0.04978 2.11454 Item Value Threshold Converged? Maximum Force 0.003027 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.052842 0.001800 NO RMS Displacement 0.016952 0.001200 NO Predicted change in Energy=-2.586160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270278 0.318367 -0.000373 2 8 0 0.940035 0.308422 -0.002831 3 1 0 -0.843227 -0.636179 0.003337 4 6 0 -1.094781 1.589853 -0.000169 5 1 0 -0.839079 2.187017 -0.881761 6 1 0 -2.167588 1.381355 -0.000675 7 1 0 -0.840003 2.185957 0.882440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210356 0.000000 3 H 1.113303 2.018002 0.000000 4 C 1.515415 2.404693 2.240203 0.000000 5 H 2.142949 2.732560 2.958691 1.095077 0.000000 6 H 2.174794 3.287630 2.413378 1.092880 1.786152 7 H 2.142858 2.734480 2.955890 1.095103 1.764202 6 7 6 H 0.000000 7 H 1.785990 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 -0.239537 0.412571 -0.000293 2 8 0 -1.227160 -0.287117 0.000069 3 1 0 -0.332947 1.521948 0.000569 4 6 0 1.172825 -0.136714 -0.000012 5 1 0 1.313742 -0.772994 -0.880060 6 1 0 1.921161 0.659758 -0.003360 7 1 0 1.315596 -0.766920 0.884131 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6717074 10.1473951 9.0659245 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4689656156 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 6.03D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 0.000056 0.000005 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001814 -0.001015 -0.000088 Ang= 0.24 deg. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.833927890 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621619 0.000372340 0.000153333 2 8 0.000604286 -0.000065006 -0.000059689 3 1 -0.000072018 -0.000043758 -0.000040871 4 6 -0.000011449 -0.000870005 -0.000074176 5 1 -0.000075531 0.000204782 0.000183359 6 1 0.000253034 0.000215680 0.000002492 7 1 -0.000076703 0.000185966 -0.000164447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870005 RMS 0.000304892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604960 RMS 0.000204992 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.04914 0.06732 0.06927 0.13316 Eigenvalues --- 0.15988 0.16202 0.16549 0.22501 0.26958 Eigenvalues --- 0.32750 0.36855 0.37247 0.37833 0.90679 RFO step: Lambda=-4.34885221D-06 EMin= 2.36182128D-03 Quartic linear search produced a step of -0.00041. Iteration 1 RMS(Cart)= 0.00162284 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28724 0.00060 0.00000 0.00070 0.00070 2.28794 R2 2.10384 0.00007 0.00000 0.00036 0.00036 2.10420 R3 2.86372 -0.00027 0.00000 -0.00146 -0.00146 2.86226 R4 2.06940 -0.00005 0.00000 0.00001 0.00001 2.06940 R5 2.06524 -0.00029 0.00000 -0.00083 -0.00083 2.06441 R6 2.06944 -0.00005 0.00000 0.00004 0.00004 2.06949 A1 2.10317 -0.00002 0.00000 -0.00008 -0.00008 2.10309 A2 2.15430 0.00012 0.00000 0.00073 0.00073 2.15503 A3 2.02571 -0.00010 0.00000 -0.00064 -0.00064 2.02507 A4 1.90751 0.00026 0.00000 0.00184 0.00184 1.90935 A5 1.95413 0.00016 0.00000 0.00187 0.00187 1.95600 A6 1.90736 0.00022 0.00000 0.00171 0.00170 1.90906 A7 1.91015 -0.00017 0.00000 -0.00094 -0.00094 1.90921 A8 1.87306 -0.00032 0.00000 -0.00357 -0.00357 1.86948 A9 1.90986 -0.00017 0.00000 -0.00114 -0.00114 1.90872 D1 1.01935 -0.00010 0.00000 -0.00433 -0.00433 1.01503 D2 3.13870 -0.00003 0.00000 -0.00302 -0.00302 3.13568 D3 -1.02562 0.00002 0.00000 -0.00206 -0.00206 -1.02768 D4 -2.12367 -0.00003 0.00000 -0.00324 -0.00324 -2.12691 D5 -0.00433 0.00003 0.00000 -0.00193 -0.00193 -0.00626 D6 2.11454 0.00008 0.00000 -0.00097 -0.00097 2.11357 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.003204 0.001800 NO RMS Displacement 0.001623 0.001200 NO Predicted change in Energy=-2.174563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270055 0.318178 -0.000065 2 8 0 0.940617 0.307831 -0.004527 3 1 0 -0.843330 -0.636392 0.004800 4 6 0 -1.094651 1.588684 -0.000200 5 1 0 -0.838784 2.188242 -0.880123 6 1 0 -2.167330 1.381840 -0.001695 7 1 0 -0.841387 2.186408 0.881778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210724 0.000000 3 H 1.113495 2.018442 0.000000 4 C 1.514643 2.404770 2.239229 0.000000 5 H 2.143617 2.732925 2.960010 1.095081 0.000000 6 H 2.175093 3.288287 2.413768 1.092440 1.785204 7 H 2.143444 2.736810 2.955891 1.095126 1.761904 6 7 6 H 0.000000 7 H 1.784931 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 -0.239307 0.412403 -0.000086 2 8 0 -1.227555 -0.287038 0.000011 3 1 0 -0.332310 1.522007 0.000154 4 6 0 1.172481 -0.136231 -0.000078 5 1 0 1.314057 -0.776013 -0.877482 6 1 0 1.921787 0.658709 -0.006167 7 1 0 1.317862 -0.765428 0.884386 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7150400 10.1455984 9.0643099 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4671831607 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 6.03D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000546 -0.000059 0.000035 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=3221787. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -153.833930127 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104561 -0.000006780 0.000009723 2 8 0.000001374 0.000005831 -0.000013195 3 1 0.000034622 0.000038302 0.000012537 4 6 0.000066339 -0.000019318 -0.000050652 5 1 0.000006532 0.000008099 0.000016027 6 1 0.000009311 -0.000027029 0.000009479 7 1 -0.000013617 0.000000895 0.000016082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104561 RMS 0.000033212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068658 RMS 0.000024033 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -2.24D-06 DEPred=-2.17D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.74D-03 DXNew= 2.8777D-01 2.6206D-02 Trust test= 1.03D+00 RLast= 8.74D-03 DXMaxT set to 1.71D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00223 0.04912 0.06743 0.07129 0.13251 Eigenvalues --- 0.16111 0.16267 0.16584 0.22604 0.26446 Eigenvalues --- 0.32944 0.36841 0.37238 0.37958 0.90934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.32687089D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02978 -0.02978 Iteration 1 RMS(Cart)= 0.00169946 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28794 0.00000 0.00002 0.00001 0.00003 2.28797 R2 2.10420 -0.00005 0.00001 -0.00013 -0.00012 2.10408 R3 2.86226 -0.00007 -0.00004 -0.00032 -0.00036 2.86190 R4 2.06940 -0.00001 0.00000 -0.00001 -0.00001 2.06940 R5 2.06441 0.00000 -0.00002 -0.00003 -0.00006 2.06436 R6 2.06949 0.00001 0.00000 0.00004 0.00004 2.06953 A1 2.10309 0.00000 0.00000 -0.00002 -0.00003 2.10306 A2 2.15503 -0.00002 0.00002 -0.00006 -0.00004 2.15499 A3 2.02507 0.00002 -0.00002 0.00009 0.00007 2.02513 A4 1.90935 0.00002 0.00005 0.00026 0.00031 1.90966 A5 1.95600 -0.00005 0.00006 -0.00026 -0.00020 1.95580 A6 1.90906 0.00001 0.00005 0.00010 0.00015 1.90921 A7 1.90921 0.00002 -0.00003 0.00014 0.00012 1.90932 A8 1.86948 0.00000 -0.00011 -0.00009 -0.00020 1.86928 A9 1.90872 0.00000 -0.00003 -0.00014 -0.00017 1.90855 D1 1.01503 -0.00001 -0.00013 -0.00350 -0.00363 1.01139 D2 3.13568 0.00000 -0.00009 -0.00331 -0.00340 3.13227 D3 -1.02768 -0.00002 -0.00006 -0.00359 -0.00365 -1.03133 D4 -2.12691 -0.00001 -0.00010 -0.00381 -0.00390 -2.13081 D5 -0.00626 0.00000 -0.00006 -0.00362 -0.00367 -0.00993 D6 2.11357 -0.00002 -0.00003 -0.00389 -0.00392 2.10965 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004481 0.001800 NO RMS Displacement 0.001699 0.001200 NO Predicted change in Energy=-1.204806D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270145 0.318207 -0.000113 2 8 0 0.940534 0.307813 -0.006681 3 1 0 -0.843381 -0.636296 0.007171 4 6 0 -1.094546 1.588612 -0.000330 5 1 0 -0.837721 2.189070 -0.879357 6 1 0 -2.167165 1.381636 -0.003145 7 1 0 -0.842497 2.185748 0.882423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210741 0.000000 3 H 1.113431 2.018387 0.000000 4 C 1.514453 2.404586 2.239053 0.000000 5 H 2.143674 2.731827 2.961192 1.095078 0.000000 6 H 2.174760 3.287994 2.413414 1.092410 1.785250 7 H 2.143401 2.737945 2.954657 1.095149 1.761789 6 7 6 H 0.000000 7 H 1.784817 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 -0.239234 0.412406 -0.000150 2 8 0 -1.227504 -0.287034 0.000022 3 1 0 -0.332249 1.521945 0.000273 4 6 0 1.172349 -0.136230 -0.000121 5 1 0 1.313045 -0.779115 -0.875392 6 1 0 1.921504 0.658776 -0.009733 7 1 0 1.319038 -0.762392 0.886307 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7159230 10.1470325 9.0654108 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4700186462 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 6.03D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000742 -0.000066 -0.000001 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=3221787. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -153.833930390 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003141 -0.000021195 0.000023813 2 8 0.000001201 -0.000007278 -0.000023868 3 1 0.000013557 0.000010211 0.000017170 4 6 0.000005564 0.000060506 -0.000082415 5 1 0.000016256 -0.000008742 0.000018746 6 1 -0.000018389 -0.000012517 0.000014684 7 1 -0.000015049 -0.000020985 0.000031871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082415 RMS 0.000027432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028022 RMS 0.000015544 Search for a local minimum. Step number 7 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= -2.64D-07 DEPred=-1.20D-07 R= 2.19D+00 Trust test= 2.19D+00 RLast= 9.09D-03 DXMaxT set to 1.71D-01 ITU= 0 1 0 -1 1 1 0 Eigenvalues --- -0.11891 0.00086 0.04936 0.06581 0.06838 Eigenvalues --- 0.14085 0.16185 0.16555 0.19713 0.23003 Eigenvalues --- 0.31571 0.36750 0.37120 0.37813 0.90803 Use linear search instead of GDIIS. RFO step: Lambda=-1.18907935D-01 EMin=-1.18907924D-01 I= 1 Eig= -1.19D-01 Dot1= 1.34D-05 I= 1 Stepn= 4.28D-01 RXN= 4.28D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.34D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.28D-01 in eigenvector direction(s). Step.Grad= 1.64D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.171) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10247916 RMS(Int)= 0.01789051 Iteration 2 RMS(Cart)= 0.02279836 RMS(Int)= 0.00351618 Iteration 3 RMS(Cart)= 0.00003576 RMS(Int)= 0.00351607 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00351607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28797 0.00000 0.00000 0.00171 0.00171 2.28967 R2 2.10408 -0.00002 0.00000 0.10502 0.10502 2.20910 R3 2.86190 0.00002 0.00000 0.28208 0.28208 3.14399 R4 2.06940 -0.00002 0.00000 -0.02300 -0.02300 2.04640 R5 2.06436 0.00002 0.00000 0.05233 0.05233 2.11669 R6 2.06953 0.00001 0.00000 -0.00852 -0.00852 2.06101 A1 2.10306 -0.00001 0.00000 -0.01478 -0.01485 2.08822 A2 2.15499 0.00001 0.00000 0.07653 0.07647 2.23146 A3 2.02513 0.00000 0.00000 -0.06174 -0.06180 1.96333 A4 1.90966 0.00000 0.00000 -0.10898 -0.11031 1.79935 A5 1.95580 -0.00001 0.00000 0.17270 0.17623 2.13202 A6 1.90921 -0.00002 0.00000 -0.13777 -0.13749 1.77172 A7 1.90932 0.00002 0.00000 0.00758 0.00989 1.91922 A8 1.86928 0.00002 0.00000 0.09573 0.08662 1.95590 A9 1.90855 -0.00001 0.00000 -0.03245 -0.02725 1.88130 D1 1.01139 -0.00002 0.00000 -0.06494 -0.05989 0.95151 D2 3.13227 0.00000 0.00000 -0.01637 -0.01525 3.11703 D3 -1.03133 -0.00003 0.00000 -0.03847 -0.04465 -1.07598 D4 -2.13081 -0.00001 0.00000 -0.04377 -0.03872 -2.16953 D5 -0.00993 0.00001 0.00000 0.00479 0.00592 -0.00401 D6 2.10965 -0.00002 0.00000 -0.01730 -0.02348 2.08617 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.319153 0.001800 NO RMS Displacement 0.117910 0.001200 NO Predicted change in Energy=-1.071136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183782 0.293251 0.004751 2 8 0 1.027125 0.261293 -0.022864 3 1 0 -0.788262 -0.707091 0.027074 4 6 0 -1.170378 1.632771 -0.012494 5 1 0 -0.843369 2.166981 -0.895884 6 1 0 -2.287444 1.550525 -0.006948 7 1 0 -0.868810 2.137060 0.906333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211644 0.000000 3 H 1.169008 2.058128 0.000000 4 C 1.663726 2.590382 2.371189 0.000000 5 H 2.181069 2.809370 3.019136 1.082909 0.000000 6 H 2.450769 3.556507 2.710265 1.120104 1.804322 7 H 2.163734 2.824267 2.978050 1.090638 1.802644 6 7 6 H 0.000000 7 H 1.786233 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 -0.293698 0.392411 0.000268 2 8 0 -1.298805 -0.284228 0.000805 3 1 0 -0.381313 1.557979 -0.018526 4 6 0 1.286806 -0.127171 -0.004917 5 1 0 1.326633 -0.783050 -0.865690 6 1 0 2.149144 0.587293 -0.028304 7 1 0 1.337326 -0.679837 0.933966 --------------------------------------------------------------------- Rotational constants (GHZ): 57.3803010 8.7903426 8.0182665 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 66.8557229006 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 6.54D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.011034 0.000034 -0.000464 Ang= 1.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3221787. 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) = -153.817254041 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043329890 -0.013984380 -0.003668510 2 8 -0.020819743 0.015552915 0.001049414 3 1 0.014484236 0.022308511 0.000703413 4 6 0.028573484 -0.030371222 0.007469897 5 1 0.000746071 0.010873810 -0.001617009 6 1 0.019970263 -0.014456874 -0.001831830 7 1 0.000375577 0.010077239 -0.002105375 ------------------------------------------------------------------- Cartesian Forces: Max 0.043329890 RMS 0.017049329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048695815 RMS 0.017176273 Search for a local minimum. Step number 8 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 6 8 7 ITU= 0 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99967. Iteration 1 RMS(Cart)= 0.10406761 RMS(Int)= 0.02037054 Iteration 2 RMS(Cart)= 0.02625771 RMS(Int)= 0.00003604 Iteration 3 RMS(Cart)= 0.00004271 RMS(Int)= 0.00000116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28967 -0.02124 -0.00171 0.00000 -0.00171 2.28797 R2 2.20910 -0.02657 -0.10499 0.00000 -0.10499 2.10411 R3 3.14399 -0.04870 -0.28199 0.00000 -0.28199 2.86200 R4 2.04640 0.00691 0.02299 0.00000 0.02299 2.06939 R5 2.11669 -0.01886 -0.05232 0.00000 -0.05232 2.06437 R6 2.06101 0.00299 0.00852 0.00000 0.00852 2.06953 A1 2.08822 0.01080 0.01484 0.00000 0.01484 2.10306 A2 2.23146 -0.02349 -0.07645 0.00000 -0.07645 2.15502 A3 1.96333 0.01271 0.06178 0.00000 0.06178 2.02511 A4 1.79935 0.01403 0.11028 0.00000 0.11028 1.90962 A5 2.13202 -0.02930 -0.17617 0.00000 -0.17617 1.95585 A6 1.77172 0.01537 0.13744 0.00000 0.13744 1.90916 A7 1.91922 0.00410 -0.00989 0.00000 -0.00989 1.90933 A8 1.95590 -0.00924 -0.08659 0.00000 -0.08658 1.86932 A9 1.88130 0.00480 0.02724 0.00000 0.02724 1.90854 D1 0.95151 0.00139 0.05987 0.00000 0.05986 1.01137 D2 3.11703 -0.00079 0.01524 0.00000 0.01524 3.13227 D3 -1.07598 0.00107 0.04463 0.00000 0.04464 -1.03134 D4 -2.16953 0.00007 0.03871 0.00000 0.03870 -2.13083 D5 -0.00401 -0.00211 -0.00592 0.00000 -0.00592 -0.00993 D6 2.08617 -0.00024 0.02348 0.00000 0.02348 2.10965 Item Value Threshold Converged? Maximum Force 0.048696 0.000450 NO RMS Force 0.017176 0.000300 NO Maximum Displacement 0.321006 0.001800 NO RMS Displacement 0.117870 0.001200 NO Predicted change in Energy=-1.523217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269591 0.318529 -0.000056 2 8 0 0.941095 0.309000 -0.006593 3 1 0 -0.842150 -0.636401 0.007271 4 6 0 -1.094959 1.588366 -0.000376 5 1 0 -0.838517 2.188936 -0.879432 6 1 0 -2.167447 1.380656 -0.003209 7 1 0 -0.843351 2.185704 0.882363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210741 0.000000 3 H 1.113450 2.018400 0.000000 4 C 1.514503 2.404648 2.239098 0.000000 5 H 2.143689 2.731854 2.961214 1.095074 0.000000 6 H 2.174851 3.288083 2.413512 1.092420 1.785256 7 H 2.143410 2.737975 2.954669 1.095148 1.761805 6 7 6 H 0.000000 7 H 1.784817 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 -0.239252 0.412400 -0.000149 2 8 0 -1.227527 -0.287033 0.000022 3 1 0 -0.332267 1.521957 0.000268 4 6 0 1.172387 -0.136227 -0.000123 5 1 0 1.313050 -0.779116 -0.875391 6 1 0 1.921580 0.658756 -0.009740 7 1 0 1.319046 -0.762367 0.886324 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7163158 10.1465311 9.0650303 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4690666896 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 6.03D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.011030 -0.000034 0.000463 Ang= -1.27 deg. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.833930393 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023564 -0.000020121 0.000022542 2 8 -0.000006758 -0.000001375 -0.000023543 3 1 0.000018985 0.000019169 0.000017507 4 6 0.000020166 0.000042442 -0.000079907 5 1 0.000016268 -0.000005038 0.000018503 6 1 -0.000010046 -0.000017503 0.000014056 7 1 -0.000015051 -0.000017574 0.000030842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079907 RMS 0.000026206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028300 RMS 0.000015162 Search for a local minimum. Step number 9 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 6 8 9 ITU= 0 0 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00199 0.04915 0.06282 0.06590 0.12199 Eigenvalues --- 0.15484 0.16506 0.16546 0.21535 0.23981 Eigenvalues --- 0.31570 0.36023 0.37122 0.37618 0.89307 RFO step: Lambda=-1.99117866D-03 EMin=-1.99059752D-03 I= 1 Eig= -1.99D-03 Dot1= -1.46D-05 I= 1 Stepn= -4.28D-01 RXN= 4.28D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.46D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.28D-01 in eigenvector direction(s). Step.Grad= -4.83D-08. Quartic linear search produced a step of -0.00616. Iteration 1 RMS(Cart)= 0.07976519 RMS(Int)= 0.00361854 Iteration 2 RMS(Cart)= 0.00378441 RMS(Int)= 0.00003292 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00003242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28797 -0.00001 0.00000 -0.00203 -0.00203 2.28594 R2 2.10411 -0.00003 0.00000 0.00062 0.00062 2.10474 R3 2.86200 0.00000 0.00000 0.00161 0.00161 2.86361 R4 2.06939 -0.00001 0.00000 0.00045 0.00045 2.06984 R5 2.06437 0.00001 0.00000 0.00123 0.00123 2.06561 R6 2.06953 0.00001 0.00000 0.00501 0.00501 2.07454 A1 2.10306 -0.00001 0.00000 -0.00010 -0.00012 2.10294 A2 2.15502 0.00000 0.00000 0.00003 0.00002 2.15503 A3 2.02511 0.00001 0.00000 0.00007 0.00005 2.02516 A4 1.90962 0.00000 0.00000 0.00978 0.00973 1.91935 A5 1.95585 -0.00002 0.00000 0.00132 0.00125 1.95710 A6 1.90916 -0.00002 0.00000 -0.00493 -0.00494 1.90422 A7 1.90933 0.00002 0.00000 0.01207 0.01197 1.92130 A8 1.86932 0.00002 0.00000 -0.00613 -0.00612 1.86320 A9 1.90854 0.00000 0.00000 -0.01247 -0.01250 1.89604 D1 1.01137 -0.00002 0.00000 -0.17830 -0.17834 0.83303 D2 3.13227 0.00000 0.00000 -0.15539 -0.15537 2.97690 D3 -1.03134 -0.00003 0.00000 -0.17370 -0.17368 -1.20502 D4 -2.13083 -0.00001 0.00000 -0.18815 -0.18819 -2.31901 D5 -0.00993 0.00000 0.00000 -0.16524 -0.16522 -0.17515 D6 2.10965 -0.00002 0.00000 -0.18354 -0.18352 1.92612 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.211050 0.001800 NO RMS Displacement 0.079728 0.001200 NO Predicted change in Energy=-1.966985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268865 0.317071 -0.001774 2 8 0 0.936138 0.304075 -0.107104 3 1 0 -0.835869 -0.633948 0.118954 4 6 0 -1.094889 1.587476 -0.009502 5 1 0 -0.788176 2.228053 -0.843345 6 1 0 -2.166719 1.381450 -0.069007 7 1 0 -0.896540 2.150614 0.911746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209668 0.000000 3 H 1.113780 2.017672 0.000000 4 C 1.515356 2.404520 2.240160 0.000000 5 H 2.151692 2.686448 3.019826 1.095312 0.000000 6 H 2.176987 3.284800 2.422461 1.093072 1.793521 7 H 2.142516 2.794006 2.895856 1.097799 1.760137 6 7 6 H 0.000000 7 H 1.779563 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 -0.240483 0.412135 -0.003186 2 8 0 -1.227328 -0.287448 0.000722 3 1 0 -0.334481 1.521920 0.003615 4 6 0 1.172393 -0.135667 -0.003471 5 1 0 1.269705 -0.919122 -0.762705 6 1 0 1.917195 0.646149 -0.173297 7 1 0 1.374741 -0.608169 0.966560 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6966003 10.1433313 9.0600709 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4603352109 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 5.98D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999359 0.035670 -0.002978 -0.000330 Ang= 4.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3221787. 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) = -153.834055956 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001815125 0.000790398 0.000158730 2 8 0.001698058 -0.000147289 -0.000538601 3 1 -0.000096804 0.000305904 0.000347942 4 6 0.000337961 0.001093044 0.000250167 5 1 -0.000116003 -0.000941070 0.000369614 6 1 0.000372272 -0.000039546 -0.000320937 7 1 -0.000380358 -0.001061440 -0.000266914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815125 RMS 0.000735390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001740006 RMS 0.000593385 Search for a local minimum. Step number 10 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 8 7 9 10 ITU= 0 0 0 0 1 0 -1 1 1 0 Eigenvalues --- -0.00140 0.01203 0.05882 0.06491 0.11206 Eigenvalues --- 0.15077 0.16338 0.16420 0.21507 0.24135 Eigenvalues --- 0.30705 0.36985 0.37133 0.37823 0.90888 Use linear search instead of GDIIS. RFO step: Lambda=-1.65322863D-03 EMin=-1.40419447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08230759 RMS(Int)= 0.00583548 Iteration 2 RMS(Cart)= 0.00520967 RMS(Int)= 0.00018878 Iteration 3 RMS(Cart)= 0.00002319 RMS(Int)= 0.00018687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28594 0.00174 0.00000 0.00440 0.00440 2.29034 R2 2.10474 -0.00017 0.00000 -0.01019 -0.01019 2.09455 R3 2.86361 -0.00091 0.00000 -0.00313 -0.00313 2.86048 R4 2.06984 -0.00086 0.00000 -0.00829 -0.00829 2.06154 R5 2.06561 -0.00034 0.00000 0.00023 0.00023 2.06583 R6 2.07454 -0.00084 0.00000 -0.00400 -0.00400 2.07055 A1 2.10294 0.00010 0.00000 -0.00136 -0.00176 2.10119 A2 2.15503 0.00034 0.00000 0.00390 0.00350 2.15854 A3 2.02516 -0.00044 0.00000 -0.00302 -0.00341 2.02175 A4 1.91935 -0.00052 0.00000 -0.00600 -0.00603 1.91332 A5 1.95710 -0.00008 0.00000 -0.01787 -0.01807 1.93903 A6 1.90422 -0.00042 0.00000 -0.01466 -0.01483 1.88939 A7 1.92130 0.00011 0.00000 0.01361 0.01354 1.93484 A8 1.86320 0.00078 0.00000 0.03156 0.03156 1.89476 A9 1.89604 0.00018 0.00000 -0.00443 -0.00478 1.89126 D1 0.83303 -0.00002 0.00000 -0.14692 -0.14696 0.68608 D2 2.97690 -0.00031 0.00000 -0.14618 -0.14630 2.83059 D3 -1.20502 -0.00042 0.00000 -0.17308 -0.17294 -1.37796 D4 -2.31901 0.00000 0.00000 -0.19923 -0.19925 -2.51826 D5 -0.17515 -0.00028 0.00000 -0.19849 -0.19860 -0.37375 D6 1.92612 -0.00040 0.00000 -0.22539 -0.22523 1.70089 Item Value Threshold Converged? Maximum Force 0.001740 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.226356 0.001800 NO RMS Displacement 0.084534 0.001200 NO Predicted change in Energy=-4.512826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273284 0.322376 -0.014213 2 8 0 0.923103 0.293335 -0.205930 3 1 0 -0.823304 -0.606075 0.238736 4 6 0 -1.093158 1.594811 -0.017257 5 1 0 -0.739524 2.256653 -0.809103 6 1 0 -2.157516 1.376849 -0.138517 7 1 0 -0.951238 2.096841 0.946253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211998 0.000000 3 H 1.108390 2.014101 0.000000 4 C 1.513702 2.407228 2.232096 0.000000 5 H 2.142582 2.642492 3.049623 1.090922 0.000000 6 H 2.162799 3.266307 2.419593 1.093193 1.798455 7 H 2.128578 2.844875 2.796909 1.095685 1.775284 6 7 6 H 0.000000 7 H 1.774886 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 -0.236008 0.409943 -0.014649 2 8 0 -1.229891 -0.283450 0.003839 3 1 0 -0.322128 1.514402 0.021139 4 6 0 1.173201 -0.142595 -0.003428 5 1 0 1.223002 -1.032145 -0.632977 6 1 0 1.893557 0.609829 -0.335117 7 1 0 1.421537 -0.428579 1.024710 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9794193 10.1369447 9.0688673 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4958291109 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 5.92D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999313 0.036919 -0.002894 0.001232 Ang= 4.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3221787. 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) = -153.834292856 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004365443 0.003197368 0.004456802 2 8 -0.001842785 -0.000264569 -0.002244014 3 1 -0.001853052 -0.002551800 -0.000426810 4 6 -0.000196121 -0.004655587 -0.001889507 5 1 0.000048487 0.002008432 0.000171442 6 1 -0.000204151 0.001319764 -0.000416001 7 1 -0.000317821 0.000946393 0.000348089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004655587 RMS 0.002184311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002959690 RMS 0.001233643 Search for a local minimum. Step number 11 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.37D-04 DEPred=-4.51D-04 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 2.8777D-01 1.3577D+00 Trust test= 5.25D-01 RLast= 4.53D-01 DXMaxT set to 2.88D-01 ITU= 1 0 0 0 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.05154 0.06593 0.07593 0.13011 Eigenvalues --- 0.15980 0.16397 0.17729 0.23993 0.24954 Eigenvalues --- 0.35278 0.37060 0.37538 0.42165 0.97673 RFO step: Lambda=-7.01428984D-04 EMin= 9.83137039D-05 Quartic linear search produced a step of 0.45941. Iteration 1 RMS(Cart)= 0.09237605 RMS(Int)= 0.08541938 Iteration 2 RMS(Cart)= 0.07346945 RMS(Int)= 0.00313398 Iteration 3 RMS(Cart)= 0.00319924 RMS(Int)= 0.00024294 Iteration 4 RMS(Cart)= 0.00000502 RMS(Int)= 0.00024290 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29034 -0.00146 0.00202 0.00441 0.00643 2.29678 R2 2.09455 0.00296 -0.00468 -0.00203 -0.00671 2.08784 R3 2.86048 0.00005 -0.00144 -0.01137 -0.01280 2.84768 R4 2.06154 0.00111 -0.00381 -0.00838 -0.01220 2.04935 R5 2.06583 -0.00002 0.00010 -0.00186 -0.00176 2.06408 R6 2.07055 0.00070 -0.00184 -0.00170 -0.00354 2.06701 A1 2.10119 0.00013 -0.00081 0.00309 0.00203 2.10322 A2 2.15854 0.00021 0.00161 0.00515 0.00651 2.16505 A3 2.02175 -0.00022 -0.00157 -0.00815 -0.00997 2.01178 A4 1.91332 0.00145 -0.00277 0.00268 -0.00011 1.91321 A5 1.93903 0.00163 -0.00830 -0.00675 -0.01538 1.92365 A6 1.88939 0.00047 -0.00681 -0.01274 -0.01988 1.86951 A7 1.93484 -0.00125 0.00622 0.01427 0.02045 1.95529 A8 1.89476 -0.00147 0.01450 0.01821 0.03272 1.92748 A9 1.89126 -0.00088 -0.00220 -0.01592 -0.01881 1.87245 D1 0.68608 -0.00200 -0.06751 -0.27510 -0.34264 0.34344 D2 2.83059 -0.00149 -0.06721 -0.25974 -0.32724 2.50336 D3 -1.37796 -0.00132 -0.07945 -0.29111 -0.37027 -1.74822 D4 -2.51826 0.00033 -0.09154 -0.27322 -0.36477 -2.88304 D5 -0.37375 0.00084 -0.09124 -0.25786 -0.34937 -0.72312 D6 1.70089 0.00101 -0.10347 -0.28923 -0.39240 1.30848 Item Value Threshold Converged? Maximum Force 0.002960 0.000450 NO RMS Force 0.001234 0.000300 NO Maximum Displacement 0.406176 0.001800 NO RMS Displacement 0.164416 0.001200 NO Predicted change in Energy=-6.020596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277224 0.330544 -0.016292 2 8 0 0.872196 0.254211 -0.403858 3 1 0 -0.769591 -0.539729 0.453675 4 6 0 -1.088980 1.600090 -0.027920 5 1 0 -0.649129 2.307180 -0.722634 6 1 0 -2.130601 1.379880 -0.271990 7 1 0 -1.071591 2.002615 0.988987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215402 0.000000 3 H 1.104839 2.015234 0.000000 4 C 1.506928 2.408097 2.216477 0.000000 5 H 2.131742 2.575021 3.082711 1.084468 0.000000 6 H 2.145109 3.209565 2.462486 1.092262 1.804916 7 H 2.106520 2.962303 2.615584 1.093814 1.789101 6 7 6 H 0.000000 7 H 1.760501 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 -0.228654 0.405585 -0.020329 2 8 0 -1.234102 -0.276784 0.005138 3 1 0 -0.297229 1.507310 0.026261 4 6 0 1.170799 -0.153049 -0.003351 5 1 0 1.151625 -1.192680 -0.311364 6 1 0 1.825587 0.449821 -0.636468 7 1 0 1.539963 -0.065401 1.022546 --------------------------------------------------------------------- Rotational constants (GHZ): 56.5231040 10.1470590 9.0868736 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5803971902 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 5.66D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997220 0.074190 -0.006456 0.002426 Ang= 8.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3221787. 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) = -153.834912638 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011953603 0.004593045 0.001897022 2 8 -0.006905159 -0.000900139 -0.000748885 3 1 -0.002872701 -0.004698731 0.000403848 4 6 -0.000038845 -0.008749537 -0.000215487 5 1 0.000340542 0.004755691 -0.001631393 6 1 -0.001823037 0.001888373 -0.001328946 7 1 -0.000654404 0.003111298 0.001623841 ------------------------------------------------------------------- Cartesian Forces: Max 0.011953603 RMS 0.004200490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006234816 RMS 0.002690697 Search for a local minimum. Step number 12 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -6.20D-04 DEPred=-6.02D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-01 DXNew= 4.8398D-01 2.6388D+00 Trust test= 1.03D+00 RLast= 8.80D-01 DXMaxT set to 4.84D-01 ITU= 1 1 0 0 0 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.02895 0.06797 0.07259 0.12393 Eigenvalues --- 0.15300 0.16452 0.16752 0.24244 0.25272 Eigenvalues --- 0.32293 0.37063 0.37500 0.44652 1.02973 RFO step: Lambda=-9.67692910D-04 EMin= 3.84489853D-04 Quartic linear search produced a step of 0.16391. Iteration 1 RMS(Cart)= 0.07248219 RMS(Int)= 0.00534499 Iteration 2 RMS(Cart)= 0.00464711 RMS(Int)= 0.00054282 Iteration 3 RMS(Cart)= 0.00002711 RMS(Int)= 0.00054194 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29678 -0.00623 0.00105 -0.00008 0.00098 2.29775 R2 2.08784 0.00515 -0.00110 0.01648 0.01538 2.10322 R3 2.84768 0.00203 -0.00210 -0.01471 -0.01681 2.83087 R4 2.04935 0.00428 -0.00200 0.00198 -0.00002 2.04933 R5 2.06408 0.00165 -0.00029 -0.00228 -0.00257 2.06151 R6 2.06701 0.00264 -0.00058 0.00246 0.00188 2.06889 A1 2.10322 -0.00057 0.00033 0.00872 0.00763 2.11085 A2 2.16505 0.00088 0.00107 0.00763 0.00728 2.17233 A3 2.01178 -0.00007 -0.00163 -0.00880 -0.01186 1.99992 A4 1.91321 0.00241 -0.00002 0.00969 0.00958 1.92279 A5 1.92365 0.00232 -0.00252 0.01817 0.01552 1.93917 A6 1.86951 0.00255 -0.00326 0.01300 0.00965 1.87916 A7 1.95529 -0.00266 0.00335 -0.01072 -0.00749 1.94780 A8 1.92748 -0.00295 0.00536 -0.01521 -0.00989 1.91759 A9 1.87245 -0.00153 -0.00308 -0.01435 -0.01757 1.85487 D1 0.34344 -0.00218 -0.05616 -0.15688 -0.21306 0.13037 D2 2.50336 -0.00233 -0.05364 -0.15154 -0.20518 2.29817 D3 -1.74822 -0.00149 -0.06069 -0.15170 -0.21234 -1.96057 D4 -2.88304 0.00107 -0.05979 -0.05439 -0.11422 -2.99725 D5 -0.72312 0.00092 -0.05727 -0.04906 -0.10634 -0.82946 D6 1.30848 0.00177 -0.06432 -0.04921 -0.11349 1.19499 Item Value Threshold Converged? Maximum Force 0.006235 0.000450 NO RMS Force 0.002691 0.000300 NO Maximum Displacement 0.186197 0.001800 NO RMS Displacement 0.074835 0.001200 NO Predicted change in Energy=-6.259903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261956 0.340377 0.005848 2 8 0 0.836482 0.223812 -0.502390 3 1 0 -0.742728 -0.514485 0.531957 4 6 0 -1.082448 1.593310 -0.026657 5 1 0 -0.617201 2.328211 -0.674360 6 1 0 -2.108914 1.382929 -0.330261 7 1 0 -1.138155 1.980637 0.995831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215919 0.000000 3 H 1.112979 2.027032 0.000000 4 C 1.498034 2.405024 2.206866 0.000000 5 H 2.130813 2.563448 3.090611 1.084460 0.000000 6 H 2.147356 3.169944 2.492001 1.090902 1.799214 7 H 2.106714 3.038139 2.568497 1.094809 1.783743 6 7 6 H 0.000000 7 H 1.748756 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 -0.225993 0.401818 0.000151 2 8 0 -1.236813 -0.273980 -0.000837 3 1 0 -0.280769 1.513416 -0.008217 4 6 0 1.165199 -0.153747 -0.006016 5 1 0 1.137768 -1.229077 -0.143741 6 1 0 1.779156 0.332840 -0.765198 7 1 0 1.623112 0.086240 0.959037 --------------------------------------------------------------------- Rotational constants (GHZ): 56.9512191 10.1561092 9.0963652 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6257922985 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 5.49D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999422 0.033731 -0.004032 0.001252 Ang= 3.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3221787. 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) = -153.835362457 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006436446 -0.004822388 -0.007487727 2 8 -0.006596364 0.000186309 0.004383219 3 1 0.001504290 -0.000814342 0.001326638 4 6 0.001040620 -0.000193200 0.004837609 5 1 0.000704003 0.003760405 -0.002586637 6 1 -0.002346861 -0.000776833 -0.002209133 7 1 -0.000742134 0.002660048 0.001736031 ------------------------------------------------------------------- Cartesian Forces: Max 0.007487727 RMS 0.003489277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007809018 RMS 0.002694084 Search for a local minimum. Step number 13 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.50D-04 DEPred=-6.26D-04 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 8.1395D-01 1.2423D+00 Trust test= 7.19D-01 RLast= 4.14D-01 DXMaxT set to 8.14D-01 ITU= 1 1 1 0 0 0 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.04183 0.06905 0.07363 0.11820 Eigenvalues --- 0.15651 0.16460 0.16784 0.23624 0.25044 Eigenvalues --- 0.31512 0.37055 0.37496 0.40695 0.97229 RFO step: Lambda=-4.73906689D-04 EMin= 4.48919695D-04 Quartic linear search produced a step of -0.12232. Iteration 1 RMS(Cart)= 0.06116141 RMS(Int)= 0.00220432 Iteration 2 RMS(Cart)= 0.00223271 RMS(Int)= 0.00003539 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00003528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29775 -0.00781 -0.00012 -0.00534 -0.00546 2.29230 R2 2.10322 0.00060 -0.00188 0.00475 0.00287 2.10609 R3 2.83087 0.00526 0.00206 0.01237 0.01442 2.84530 R4 2.04933 0.00440 0.00000 0.00663 0.00663 2.05596 R5 2.06151 0.00297 0.00031 0.00686 0.00718 2.06868 R6 2.06889 0.00260 -0.00023 0.00496 0.00473 2.07362 A1 2.11085 -0.00168 -0.00093 -0.00684 -0.00776 2.10309 A2 2.17233 0.00040 -0.00089 0.00691 0.00604 2.17836 A3 1.99992 0.00129 0.00145 0.00019 0.00165 2.00158 A4 1.92279 0.00142 -0.00117 0.00583 0.00461 1.92740 A5 1.93917 -0.00151 -0.00190 -0.00922 -0.01111 1.92806 A6 1.87916 0.00304 -0.00118 0.01276 0.01154 1.89071 A7 1.94780 -0.00112 0.00092 -0.00962 -0.00872 1.93909 A8 1.91759 -0.00166 0.00121 0.00598 0.00709 1.92468 A9 1.85487 -0.00009 0.00215 -0.00509 -0.00291 1.85196 D1 0.13037 0.00134 0.02606 -0.12914 -0.10304 0.02733 D2 2.29817 -0.00015 0.02510 -0.14382 -0.11870 2.17947 D3 -1.96057 0.00069 0.02597 -0.14748 -0.12157 -2.08213 D4 -2.99725 -0.00027 0.01397 -0.15001 -0.13601 -3.13326 D5 -0.82946 -0.00176 0.01301 -0.16469 -0.15167 -0.98112 D6 1.19499 -0.00092 0.01388 -0.16836 -0.15453 1.04046 Item Value Threshold Converged? Maximum Force 0.007809 0.000450 NO RMS Force 0.002694 0.000300 NO Maximum Displacement 0.133731 0.001800 NO RMS Displacement 0.061145 0.001200 NO Predicted change in Energy=-2.764753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261264 0.335192 -0.001666 2 8 0 0.804097 0.190535 -0.563381 3 1 0 -0.699014 -0.492570 0.602724 4 6 0 -1.080376 1.598352 -0.024325 5 1 0 -0.595565 2.354437 -0.638304 6 1 0 -2.094058 1.390934 -0.381806 7 1 0 -1.188740 1.957912 1.006727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213030 0.000000 3 H 1.114497 2.021330 0.000000 4 C 1.505667 2.413249 2.215984 0.000000 5 H 2.143459 2.578205 3.107459 1.087969 0.000000 6 H 2.149008 3.142170 2.542250 1.094700 1.799892 7 H 2.123744 3.091967 2.531385 1.097312 1.793102 6 7 6 H 0.000000 7 H 1.751882 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 -0.230628 0.398658 -0.005008 2 8 0 -1.239623 -0.274648 0.000477 3 1 0 -0.293067 1.511344 0.006574 4 6 0 1.170531 -0.152503 -0.002328 5 1 0 1.150879 -1.240105 -0.022640 6 1 0 1.740766 0.247216 -0.846972 7 1 0 1.678989 0.201796 0.903231 --------------------------------------------------------------------- Rotational constants (GHZ): 57.0629837 10.0796074 9.0402567 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4967912563 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 5.52D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 0.024871 -0.002777 -0.001421 Ang= 2.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3221787. 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) = -153.835641159 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003424429 -0.001563532 -0.001260245 2 8 -0.003502171 0.000679289 0.001276752 3 1 -0.000085302 -0.000120651 -0.000450683 4 6 0.000705437 -0.001891006 0.003430812 5 1 -0.000033300 0.001720929 -0.001328078 6 1 -0.000534057 -0.000242542 -0.001557050 7 1 0.000024963 0.001417513 -0.000111508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003502171 RMS 0.001628651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003748207 RMS 0.001188981 Search for a local minimum. Step number 14 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.79D-04 DEPred=-2.76D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.3689D+00 9.7554D-01 Trust test= 1.01D+00 RLast= 3.25D-01 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 0 0 0 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.04857 0.05297 0.07255 0.11006 Eigenvalues --- 0.15639 0.16367 0.16796 0.21021 0.24679 Eigenvalues --- 0.31512 0.35741 0.37489 0.37703 0.87452 RFO step: Lambda=-2.54656985D-04 EMin= 7.70657468D-04 Quartic linear search produced a step of 0.13757. Iteration 1 RMS(Cart)= 0.03945700 RMS(Int)= 0.00094729 Iteration 2 RMS(Cart)= 0.00094099 RMS(Int)= 0.00008938 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00008938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29230 -0.00375 -0.00075 -0.00802 -0.00877 2.28352 R2 2.10609 -0.00012 0.00039 0.00432 0.00472 2.11081 R3 2.84530 0.00075 0.00198 0.00976 0.01174 2.85704 R4 2.05596 0.00193 0.00091 0.01227 0.01318 2.06914 R5 2.06868 0.00105 0.00099 0.00573 0.00672 2.07540 R6 2.07362 0.00036 0.00065 0.00319 0.00384 2.07746 A1 2.10309 0.00022 -0.00107 -0.00228 -0.00339 2.09970 A2 2.17836 -0.00066 0.00083 -0.00316 -0.00237 2.17599 A3 2.00158 0.00045 0.00023 0.00571 0.00590 2.00747 A4 1.92740 0.00074 0.00063 0.00458 0.00508 1.93247 A5 1.92806 -0.00093 -0.00153 -0.00384 -0.00551 1.92255 A6 1.89071 0.00192 0.00159 0.03052 0.03192 1.92263 A7 1.93909 -0.00092 -0.00120 -0.02668 -0.02797 1.91112 A8 1.92468 -0.00108 0.00098 -0.01712 -0.01632 1.90837 A9 1.85196 0.00030 -0.00040 0.01410 0.01350 1.86546 D1 0.02733 0.00030 -0.01418 0.09940 0.08526 0.11259 D2 2.17947 -0.00100 -0.01633 0.06598 0.04960 2.22907 D3 -2.08213 -0.00004 -0.01672 0.09835 0.08164 -2.00049 D4 -3.13326 0.00083 -0.01871 0.11636 0.09768 -3.03558 D5 -0.98112 -0.00047 -0.02087 0.08294 0.06203 -0.91909 D6 1.04046 0.00049 -0.02126 0.11532 0.09407 1.13453 Item Value Threshold Converged? Maximum Force 0.003748 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.086830 0.001800 NO RMS Displacement 0.039396 0.001200 NO Predicted change in Energy=-1.393843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257519 0.327543 0.000976 2 8 0 0.820855 0.200632 -0.529310 3 1 0 -0.716219 -0.525894 0.556775 4 6 0 -1.078355 1.597127 -0.012046 5 1 0 -0.618338 2.349268 -0.661332 6 1 0 -2.097678 1.385126 -0.361617 7 1 0 -1.167667 2.000988 1.006522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208387 0.000000 3 H 1.116993 2.017429 0.000000 4 C 1.511882 2.413454 2.227537 0.000000 5 H 2.157827 2.589468 3.124088 1.094944 0.000000 6 H 2.153170 3.154200 2.530587 1.098254 1.791045 7 H 2.154045 3.090999 2.605995 1.099346 1.790195 6 7 6 H 0.000000 7 H 1.765222 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 -0.237721 0.399795 -0.001848 2 8 0 -1.237093 -0.279505 0.000867 3 1 0 -0.313702 1.514198 0.001063 4 6 0 1.172607 -0.144960 -0.000587 5 1 0 1.167308 -1.234213 -0.111957 6 1 0 1.752512 0.304287 -0.817929 7 1 0 1.681310 0.122754 0.936490 --------------------------------------------------------------------- Rotational constants (GHZ): 56.7539922 10.0545567 9.0203069 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4293788636 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 5.52D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.016845 0.000293 -0.002143 Ang= -1.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3221787. 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) = -153.835611320 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003850099 0.000643575 0.002822551 2 8 0.002886723 0.000147228 -0.002012776 3 1 -0.000065251 0.001667210 -0.000391758 4 6 -0.000255524 0.001388886 -0.002069643 5 1 0.000203830 -0.001927360 0.001573636 6 1 0.000932872 -0.000339009 0.001030385 7 1 0.000147449 -0.001580531 -0.000952394 ------------------------------------------------------------------- Cartesian Forces: Max 0.003850099 RMS 0.001640728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003443906 RMS 0.001333388 Search for a local minimum. Step number 15 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 DE= 2.98D-05 DEPred=-1.39D-04 R=-2.14D-01 Trust test=-2.14D-01 RLast= 2.04D-01 DXMaxT set to 4.88D-01 ITU= -1 1 1 1 1 0 0 0 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55403. Iteration 1 RMS(Cart)= 0.02177508 RMS(Int)= 0.00029034 Iteration 2 RMS(Cart)= 0.00028978 RMS(Int)= 0.00002128 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28352 0.00344 0.00486 0.00000 0.00486 2.28838 R2 2.11081 -0.00144 -0.00261 0.00000 -0.00261 2.10820 R3 2.85704 -0.00262 -0.00651 0.00000 -0.00651 2.85054 R4 2.06914 -0.00217 -0.00730 0.00000 -0.00730 2.06184 R5 2.07540 -0.00113 -0.00372 0.00000 -0.00372 2.07168 R6 2.07746 -0.00147 -0.00213 0.00000 -0.00213 2.07533 A1 2.09970 0.00114 0.00188 0.00000 0.00188 2.10158 A2 2.17599 -0.00034 0.00131 0.00000 0.00132 2.17731 A3 2.00747 -0.00079 -0.00327 0.00000 -0.00326 2.00421 A4 1.93247 -0.00097 -0.00281 0.00000 -0.00278 1.92969 A5 1.92255 -0.00013 0.00305 0.00000 0.00309 1.92564 A6 1.92263 -0.00133 -0.01769 0.00000 -0.01764 1.90499 A7 1.91112 0.00126 0.01550 0.00000 0.01552 1.92663 A8 1.90837 0.00100 0.00904 0.00000 0.00908 1.91745 A9 1.86546 0.00023 -0.00748 0.00000 -0.00743 1.85804 D1 0.11259 -0.00059 -0.04724 0.00000 -0.04724 0.06535 D2 2.22907 0.00027 -0.02748 0.00000 -0.02747 2.20160 D3 -2.00049 -0.00033 -0.04523 0.00000 -0.04524 -2.04573 D4 -3.03558 -0.00047 -0.05412 0.00000 -0.05413 -3.08970 D5 -0.91909 0.00040 -0.03437 0.00000 -0.03435 -0.95345 D6 1.13453 -0.00021 -0.05212 0.00000 -0.05212 1.08241 Item Value Threshold Converged? Maximum Force 0.003444 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.048470 0.001800 NO RMS Displacement 0.021804 0.001200 NO Predicted change in Energy=-5.687276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259587 0.331772 -0.000517 2 8 0 0.811714 0.195216 -0.548322 3 1 0 -0.706865 -0.507697 0.582425 4 6 0 -1.079519 1.597773 -0.018894 5 1 0 -0.605587 2.352196 -0.648728 6 1 0 -2.095731 1.388319 -0.372844 7 1 0 -1.179347 1.977212 1.006848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210960 0.000000 3 H 1.115610 2.019593 0.000000 4 C 1.508438 2.413343 2.221139 0.000000 5 H 2.149885 2.582902 3.115281 1.091080 0.000000 6 H 2.150895 3.147623 2.536999 1.096285 1.796024 7 H 2.137338 3.091664 2.564789 1.098219 1.791855 6 7 6 H 0.000000 7 H 1.757869 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 -0.233789 0.399194 -0.003674 2 8 0 -1.238494 -0.276802 0.000725 3 1 0 -0.302268 1.512675 0.003885 4 6 0 1.171467 -0.149111 -0.001624 5 1 0 1.157900 -1.238416 -0.062344 6 1 0 1.746130 0.272698 -0.834498 7 1 0 1.680123 0.166966 0.918947 --------------------------------------------------------------------- Rotational constants (GHZ): 56.9243454 10.0684568 9.0313416 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4663389247 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 5.52D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007441 0.000126 -0.000946 Ang= -0.86 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009406 -0.000167 0.001198 Ang= 1.09 deg. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.835700074 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190256 -0.000534570 0.000625083 2 8 -0.000707457 0.000421013 -0.000231333 3 1 -0.000072891 0.000683560 -0.000433795 4 6 0.000352893 -0.000393257 0.000979568 5 1 0.000031624 0.000057533 -0.000031863 6 1 0.000123383 -0.000297853 -0.000398877 7 1 0.000082191 0.000063573 -0.000508783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979568 RMS 0.000429920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799630 RMS 0.000398055 Search for a local minimum. Step number 16 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 15 14 16 ITU= 0 -1 1 1 1 1 0 0 0 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.04752 0.06198 0.07158 0.11479 Eigenvalues --- 0.15637 0.16303 0.16669 0.23864 0.24260 Eigenvalues --- 0.31745 0.36527 0.37510 0.38829 0.89807 RFO step: Lambda=-5.36993764D-05 EMin= 1.29395947D-03 Quartic linear search produced a step of -0.00033. Iteration 1 RMS(Cart)= 0.02974146 RMS(Int)= 0.00051135 Iteration 2 RMS(Cart)= 0.00051726 RMS(Int)= 0.00001708 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28838 -0.00057 0.00000 -0.00130 -0.00130 2.28708 R2 2.10820 -0.00071 0.00000 -0.00232 -0.00232 2.10588 R3 2.85054 -0.00080 0.00000 -0.00504 -0.00504 2.84550 R4 2.06184 0.00007 0.00000 0.00131 0.00130 2.06315 R5 2.07168 0.00007 0.00000 0.00167 0.00166 2.07334 R6 2.07533 -0.00046 0.00000 -0.00088 -0.00088 2.07445 A1 2.10158 0.00064 0.00000 0.00306 0.00304 2.10462 A2 2.17731 -0.00052 0.00000 -0.00075 -0.00077 2.17654 A3 2.00421 -0.00011 0.00000 -0.00218 -0.00220 2.00202 A4 1.92969 -0.00003 0.00000 0.00024 0.00020 1.92990 A5 1.92564 -0.00058 0.00000 -0.00824 -0.00825 1.91739 A6 1.90499 0.00042 0.00000 0.01001 0.01000 1.91499 A7 1.92663 0.00006 0.00000 -0.00563 -0.00566 1.92097 A8 1.91745 -0.00014 0.00000 0.00181 0.00178 1.91923 A9 1.85804 0.00027 0.00000 0.00209 0.00211 1.86015 D1 0.06535 -0.00010 -0.00001 -0.06205 -0.06206 0.00329 D2 2.20160 -0.00043 -0.00001 -0.07460 -0.07459 2.12701 D3 -2.04573 -0.00019 -0.00001 -0.07090 -0.07093 -2.11666 D4 -3.08970 0.00025 -0.00001 -0.05080 -0.05081 -3.14052 D5 -0.95345 -0.00009 -0.00001 -0.06335 -0.06334 -1.01679 D6 1.08241 0.00016 -0.00001 -0.05965 -0.05969 1.02272 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.064587 0.001800 NO RMS Displacement 0.029742 0.001200 NO Predicted change in Energy=-2.747974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258454 0.333286 0.002238 2 8 0 0.790558 0.183580 -0.582500 3 1 0 -0.690818 -0.493328 0.611846 4 6 0 -1.076420 1.597409 -0.014313 5 1 0 -0.593392 2.358927 -0.629727 6 1 0 -2.082186 1.385544 -0.398139 7 1 0 -1.204209 1.969373 1.010563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210272 0.000000 3 H 1.114384 2.019688 0.000000 4 C 1.505772 2.409846 2.216291 0.000000 5 H 2.148205 2.578698 3.112292 1.091770 0.000000 6 H 2.143255 3.119513 2.546789 1.097166 1.793771 7 H 2.141950 3.115446 2.547046 1.097751 1.793154 6 7 6 H 0.000000 7 H 1.759585 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 -0.233124 0.399290 -0.000503 2 8 0 -1.237188 -0.276441 0.000083 3 1 0 -0.298325 1.511764 0.000940 4 6 0 1.169285 -0.148980 -0.000245 5 1 0 1.154461 -1.240646 -0.002815 6 1 0 1.714701 0.222113 -0.876934 7 1 0 1.709705 0.216436 0.882634 --------------------------------------------------------------------- Rotational constants (GHZ): 56.9420713 10.0950610 9.0542197 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5273426063 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 5.48D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.012268 -0.001811 0.000260 Ang= 1.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3221787. 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) = -153.835725822 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304271 -0.000507108 0.000561802 2 8 0.000621841 -0.000036579 -0.000449380 3 1 -0.000006892 -0.000103674 -0.000035311 4 6 -0.000427421 0.001190039 0.000198047 5 1 -0.000119417 -0.000287241 0.000112864 6 1 0.000181655 -0.000047640 0.000016887 7 1 0.000054506 -0.000207798 -0.000404910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190039 RMS 0.000394041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760489 RMS 0.000270009 Search for a local minimum. Step number 17 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 14 16 17 DE= -2.57D-05 DEPred=-2.75D-05 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 8.2032D-01 4.7305D-01 Trust test= 9.37D-01 RLast= 1.58D-01 DXMaxT set to 4.88D-01 ITU= 1 0 -1 1 1 1 1 0 0 0 0 1 0 -1 1 1 0 Eigenvalues --- 0.00126 0.04493 0.06107 0.07111 0.12236 Eigenvalues --- 0.15570 0.16128 0.16592 0.23428 0.25622 Eigenvalues --- 0.31604 0.36547 0.37525 0.39473 0.94233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-2.46772360D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96084 0.03916 Iteration 1 RMS(Cart)= 0.00225985 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28708 0.00076 0.00005 0.00051 0.00056 2.28764 R2 2.10588 0.00006 0.00009 0.00007 0.00016 2.10604 R3 2.84550 0.00071 0.00020 0.00311 0.00331 2.84881 R4 2.06315 -0.00032 -0.00005 -0.00074 -0.00079 2.06235 R5 2.07334 -0.00016 -0.00007 -0.00006 -0.00012 2.07322 R6 2.07445 -0.00045 0.00003 -0.00133 -0.00129 2.07316 A1 2.10462 0.00002 -0.00012 0.00039 0.00028 2.10490 A2 2.17654 -0.00017 0.00003 -0.00090 -0.00087 2.17567 A3 2.00202 0.00015 0.00009 0.00051 0.00060 2.00262 A4 1.92990 -0.00007 -0.00001 -0.00109 -0.00109 1.92880 A5 1.91739 -0.00012 0.00032 -0.00183 -0.00151 1.91588 A6 1.91499 -0.00002 -0.00039 0.00074 0.00035 1.91534 A7 1.92097 0.00005 0.00022 -0.00043 -0.00021 1.92076 A8 1.91923 0.00010 -0.00007 0.00182 0.00176 1.92098 A9 1.86015 0.00007 -0.00008 0.00086 0.00077 1.86092 D1 0.00329 0.00000 0.00243 -0.00678 -0.00435 -0.00106 D2 2.12701 -0.00006 0.00292 -0.00925 -0.00633 2.12069 D3 -2.11666 -0.00006 0.00278 -0.00884 -0.00606 -2.12272 D4 -3.14052 0.00009 0.00199 -0.00381 -0.00182 3.14084 D5 -1.01679 0.00002 0.00248 -0.00628 -0.00380 -1.02059 D6 1.02272 0.00002 0.00234 -0.00588 -0.00354 1.01918 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.005234 0.001800 NO RMS Displacement 0.002260 0.001200 NO Predicted change in Energy=-2.413620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257973 0.332865 0.003056 2 8 0 0.789296 0.182626 -0.585269 3 1 0 -0.689309 -0.493640 0.613693 4 6 0 -1.076687 1.598589 -0.013597 5 1 0 -0.592587 2.359102 -0.628667 6 1 0 -2.081218 1.385768 -0.399937 7 1 0 -1.206442 1.969480 1.010689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210566 0.000000 3 H 1.114468 2.020178 0.000000 4 C 1.507523 2.411152 2.218327 0.000000 5 H 2.148645 2.578474 3.113029 1.091350 0.000000 6 H 2.143648 3.117971 2.548927 1.097102 1.793242 7 H 2.143228 3.118156 2.547939 1.097068 1.793352 6 7 6 H 0.000000 7 H 1.759493 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 -0.233706 0.399851 0.000036 2 8 0 -1.237435 -0.276906 -0.000020 3 1 0 -0.299562 1.512371 -0.000196 4 6 0 1.170326 -0.149076 0.000004 5 1 0 1.154299 -1.240307 0.001005 6 1 0 1.712441 0.218353 -0.880190 7 1 0 1.712581 0.220181 0.879303 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8742076 10.0860393 9.0451944 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5008314388 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 5.50D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000920 -0.000153 -0.000098 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=3221787. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -153.835728175 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320592 0.000075473 0.000079848 2 8 0.000139903 0.000003141 -0.000065604 3 1 0.000054370 0.000016323 -0.000024587 4 6 0.000007277 -0.000007686 0.000026209 5 1 -0.000015117 -0.000054243 0.000038526 6 1 0.000112871 -0.000018532 0.000027040 7 1 0.000021289 -0.000014476 -0.000081431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320592 RMS 0.000089742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152386 RMS 0.000063635 Search for a local minimum. Step number 18 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 14 16 17 18 DE= -2.35D-06 DEPred=-2.41D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 8.2032D-01 3.6510D-02 Trust test= 9.75D-01 RLast= 1.22D-02 DXMaxT set to 4.88D-01 ITU= 1 1 0 -1 1 1 1 1 0 0 0 0 1 0 -1 1 1 0 Eigenvalues --- 0.00129 0.04563 0.06002 0.07102 0.12399 Eigenvalues --- 0.15107 0.16342 0.16613 0.22917 0.29220 Eigenvalues --- 0.31417 0.36560 0.36913 0.37721 0.90600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.47748532D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97770 0.02655 -0.00425 Iteration 1 RMS(Cart)= 0.00044739 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28764 0.00015 -0.00002 0.00025 0.00023 2.28787 R2 2.10604 -0.00005 -0.00001 -0.00020 -0.00021 2.10583 R3 2.84881 -0.00015 -0.00010 -0.00042 -0.00052 2.84829 R4 2.06235 -0.00007 0.00002 -0.00021 -0.00019 2.06217 R5 2.07322 -0.00011 0.00001 -0.00031 -0.00030 2.07292 R6 2.07316 -0.00008 0.00003 -0.00029 -0.00026 2.07289 A1 2.10490 -0.00001 0.00001 -0.00023 -0.00023 2.10467 A2 2.17567 -0.00005 0.00002 -0.00027 -0.00025 2.17542 A3 2.00262 0.00007 -0.00002 0.00050 0.00048 2.00310 A4 1.92880 -0.00002 0.00003 -0.00014 -0.00011 1.92869 A5 1.91588 -0.00006 0.00000 -0.00038 -0.00038 1.91550 A6 1.91534 0.00002 0.00003 0.00017 0.00021 1.91555 A7 1.92076 0.00003 -0.00002 0.00012 0.00010 1.92087 A8 1.92098 0.00000 -0.00003 -0.00004 -0.00007 1.92091 A9 1.86092 0.00003 -0.00001 0.00028 0.00027 1.86119 D1 -0.00106 0.00002 -0.00017 0.00115 0.00098 -0.00008 D2 2.12069 0.00000 -0.00018 0.00096 0.00078 2.12147 D3 -2.12272 0.00001 -0.00017 0.00117 0.00100 -2.12172 D4 3.14084 0.00000 -0.00018 0.00084 0.00066 3.14151 D5 -1.02059 -0.00002 -0.00018 0.00065 0.00047 -1.02013 D6 1.01918 0.00000 -0.00017 0.00086 0.00069 1.01987 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.496112D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2106 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.1145 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5075 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0913 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0971 -DE/DX = -0.0001 ! ! R6 R(4,7) 1.0971 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.6019 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.6567 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 114.7414 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 110.5123 -DE/DX = 0.0 ! ! A5 A(1,4,6) 109.7721 -DE/DX = -0.0001 ! ! A6 A(1,4,7) 109.741 -DE/DX = 0.0 ! ! A7 A(5,4,6) 110.0516 -DE/DX = 0.0 ! ! A8 A(5,4,7) 110.0642 -DE/DX = 0.0 ! ! A9 A(6,4,7) 106.6228 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0607 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 121.5065 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -121.6232 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 179.9571 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -58.4757 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 58.3947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257973 0.332865 0.003056 2 8 0 0.789296 0.182626 -0.585269 3 1 0 -0.689309 -0.493640 0.613693 4 6 0 -1.076687 1.598589 -0.013597 5 1 0 -0.592587 2.359102 -0.628667 6 1 0 -2.081218 1.385768 -0.399937 7 1 0 -1.206442 1.969480 1.010689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210566 0.000000 3 H 1.114468 2.020178 0.000000 4 C 1.507523 2.411152 2.218327 0.000000 5 H 2.148645 2.578474 3.113029 1.091350 0.000000 6 H 2.143648 3.117971 2.548927 1.097102 1.793242 7 H 2.143228 3.118156 2.547939 1.097068 1.793352 6 7 6 H 0.000000 7 H 1.759493 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 -0.233706 0.399851 0.000036 2 8 0 -1.237435 -0.276906 -0.000020 3 1 0 -0.299562 1.512371 -0.000196 4 6 0 1.170326 -0.149076 0.000004 5 1 0 1.154299 -1.240307 0.001005 6 1 0 1.712441 0.218353 -0.880190 7 1 0 1.712581 0.220181 0.879303 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8742076 10.0860393 9.0451944 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15069 -10.28187 -10.19843 -1.04637 -0.75392 Alpha occ. eigenvalues -- -0.58066 -0.47679 -0.44437 -0.43356 -0.39827 Alpha occ. eigenvalues -- -0.36404 -0.25501 Alpha virt. eigenvalues -- -0.02222 0.10722 0.13095 0.15236 0.15425 Alpha virt. eigenvalues -- 0.25422 0.27916 0.52317 0.53299 0.58094 Alpha virt. eigenvalues -- 0.58869 0.66331 0.69409 0.73839 0.82732 Alpha virt. eigenvalues -- 0.83440 0.86851 0.89837 0.91071 0.98575 Alpha virt. eigenvalues -- 1.07741 1.24702 1.29548 1.44126 1.46278 Alpha virt. eigenvalues -- 1.59394 1.71065 1.76719 1.78418 1.90238 Alpha virt. eigenvalues -- 1.97882 2.01162 2.01919 2.05693 2.09150 Alpha virt. eigenvalues -- 2.23835 2.28132 2.34031 2.52303 2.57489 Alpha virt. eigenvalues -- 2.62831 2.66840 2.81587 2.85893 2.94539 Alpha virt. eigenvalues -- 2.97390 3.17625 3.39016 3.40073 3.43422 Alpha virt. eigenvalues -- 3.85550 4.17152 4.52602 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15069 -10.28187 -10.19843 -1.04637 -0.75392 1 1 C 1S 0.00002 0.99284 -0.00161 -0.11874 -0.08034 2 2S 0.00051 0.04860 -0.00036 0.23117 0.16339 3 2PX 0.00007 -0.00071 -0.00013 -0.15066 0.18329 4 2PY 0.00001 -0.00045 0.00012 -0.10780 0.01348 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 6 3S -0.00286 -0.00893 0.00478 0.08083 0.11798 7 3PX 0.00221 -0.00298 0.00258 0.02040 0.03663 8 3PY 0.00191 -0.00097 -0.00135 0.01904 0.01270 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00061 -0.00869 -0.00043 0.00985 0.00265 11 4YY -0.00027 -0.00900 -0.00016 -0.00851 -0.00323 12 4ZZ -0.00001 -0.00968 -0.00018 -0.01967 -0.00584 13 4XY -0.00046 0.00054 0.00014 0.02348 -0.01406 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 0.99277 -0.00017 -0.00003 -0.19509 0.05403 17 2S 0.02576 0.00033 -0.00013 0.42666 -0.12352 18 2PX 0.00098 -0.00005 -0.00002 0.13659 0.01768 19 2PY 0.00066 0.00000 -0.00002 0.09063 -0.01504 20 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 3S 0.01346 -0.00248 0.00026 0.39008 -0.12754 22 3PX 0.00130 -0.00144 -0.00013 0.04514 0.01452 23 3PY 0.00080 -0.00125 0.00037 0.02881 -0.00112 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00769 -0.00015 -0.00005 0.00451 0.00545 26 4YY -0.00791 -0.00001 0.00002 -0.00417 -0.00026 27 4ZZ -0.00809 0.00037 -0.00018 -0.00561 -0.00043 28 4XY 0.00028 -0.00032 0.00005 0.01123 0.00063 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 -0.00004 -0.00036 -0.00011 0.02999 0.05460 32 2S -0.00048 0.00207 0.00041 -0.00830 0.01189 33 3PX -0.00002 0.00013 -0.00005 -0.00148 0.00234 34 3PY 0.00005 0.00022 -0.00006 -0.00678 -0.00465 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 C 1S 0.00001 0.00136 0.99290 -0.01750 -0.18197 37 2S 0.00003 -0.00005 0.05012 0.03138 0.35206 38 2PX -0.00003 0.00028 0.00011 -0.02629 -0.03663 39 2PY 0.00006 -0.00012 0.00014 0.00397 0.03184 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 41 3S -0.00011 0.00324 -0.01756 0.01336 0.30632 42 3PX -0.00011 -0.00166 0.00132 -0.00456 -0.00503 43 3PY -0.00083 0.00110 -0.00064 -0.01098 0.00938 44 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4XX -0.00001 -0.00050 -0.00917 0.00706 -0.00401 46 4YY 0.00004 -0.00026 -0.00901 -0.00158 -0.00814 47 4ZZ 0.00002 -0.00018 -0.00898 -0.00162 -0.00915 48 4XY -0.00003 0.00010 0.00008 -0.00179 -0.00380 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S -0.00003 -0.00005 -0.00010 0.00768 0.10752 52 2S -0.00046 0.00034 0.00260 -0.00327 0.02535 53 3PX -0.00005 0.00002 -0.00005 -0.00082 -0.00004 54 3PY -0.00003 0.00008 -0.00016 0.00110 0.01110 55 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 56 6 H 1S 0.00003 -0.00014 -0.00011 0.00572 0.11780 57 2S 0.00011 0.00029 0.00264 0.00058 0.03078 58 3PX 0.00003 -0.00009 0.00006 -0.00001 -0.00641 59 3PY 0.00002 -0.00002 0.00010 -0.00006 -0.00323 60 3PZ 0.00002 0.00005 -0.00019 0.00066 0.00921 61 7 H 1S 0.00003 -0.00014 -0.00011 0.00572 0.11783 62 2S 0.00010 0.00029 0.00264 0.00058 0.03078 63 3PX 0.00003 -0.00009 0.00006 -0.00001 -0.00642 64 3PY 0.00002 -0.00002 0.00010 -0.00006 -0.00325 65 3PZ -0.00002 -0.00005 0.00019 -0.00066 -0.00920 6 7 8 9 10 O O O O O Eigenvalues -- -0.58066 -0.47679 -0.44437 -0.43356 -0.39827 1 1 C 1S -0.13616 0.04629 0.00004 0.00887 -0.00533 2 2S 0.29258 -0.11131 -0.00012 -0.03094 0.02138 3 2PX 0.02979 -0.09593 0.00061 0.36740 -0.06730 4 2PY 0.21517 0.31470 0.00007 0.00593 -0.20770 5 2PZ -0.00003 -0.00008 0.23346 -0.00049 -0.00004 6 3S 0.27467 -0.08755 -0.00008 -0.00197 -0.02020 7 3PX 0.03997 -0.05142 0.00015 0.09176 0.01973 8 3PY 0.07909 0.08674 0.00000 -0.02065 -0.05249 9 3PZ -0.00001 -0.00003 0.12108 -0.00025 -0.00002 10 4XX -0.01482 0.00929 0.00001 -0.00109 0.00791 11 4YY -0.00132 0.00124 0.00000 0.00450 -0.01487 12 4ZZ -0.00996 0.00444 0.00001 0.00478 -0.00231 13 4XY -0.00543 0.00114 -0.00001 -0.00577 0.01670 14 4XZ 0.00000 0.00000 0.00154 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00944 0.00002 0.00001 16 2 O 1S 0.07005 -0.05296 -0.00014 -0.06669 0.02444 17 2S -0.16065 0.11486 0.00028 0.13193 -0.04470 18 2PX 0.06124 -0.29957 -0.00053 -0.24293 0.25860 19 2PY 0.12795 0.06365 -0.00058 -0.34919 0.06729 20 2PZ -0.00001 -0.00007 0.20814 -0.00050 -0.00004 21 3S -0.20792 0.20765 0.00066 0.31560 -0.11633 22 3PX 0.03800 -0.15977 -0.00025 -0.11370 0.14240 23 3PY 0.06794 0.04069 -0.00030 -0.18433 0.03790 24 3PZ 0.00000 -0.00004 0.11776 -0.00029 -0.00003 25 4XX 0.00458 -0.02563 -0.00003 -0.01142 0.01603 26 4YY 0.00957 0.00761 -0.00004 -0.01980 -0.00126 27 4ZZ -0.00209 0.00142 0.00000 -0.00118 0.00036 28 4XY 0.01059 -0.00244 -0.00003 -0.01730 0.00667 29 4XZ 0.00000 -0.00001 0.01340 -0.00003 0.00000 30 4YZ 0.00000 0.00000 0.00823 -0.00002 0.00000 31 3 H 1S 0.21394 0.12182 -0.00005 -0.01623 -0.12757 32 2S 0.11014 0.10944 -0.00001 -0.00227 -0.12511 33 3PX 0.00174 -0.00021 0.00001 0.00581 -0.00065 34 3PY -0.01333 -0.00373 0.00000 0.00135 0.00308 35 3PZ 0.00000 0.00000 0.00409 -0.00001 0.00000 36 4 C 1S 0.07186 -0.01346 0.00001 0.00693 0.00350 37 2S -0.14325 0.02364 -0.00002 -0.01255 -0.00691 38 2PX -0.13304 0.27506 -0.00026 -0.19739 0.11539 39 2PY 0.11053 0.11865 0.00050 0.20461 0.35927 40 2PZ 0.00002 -0.00013 0.38122 -0.00067 -0.00009 41 3S -0.16900 0.03492 -0.00003 -0.01426 -0.01886 42 3PX -0.03492 0.10755 -0.00013 -0.09348 0.05236 43 3PY 0.02926 0.06762 0.00024 0.10694 0.15497 44 3PZ 0.00001 -0.00007 0.16706 -0.00033 -0.00005 45 4XX 0.01153 -0.01164 0.00001 0.00796 0.00857 46 4YY 0.00129 -0.00160 0.00002 -0.00760 -0.02022 47 4ZZ -0.00060 0.01099 -0.00003 -0.00241 0.01303 48 4XY -0.01034 0.00464 0.00000 -0.00773 0.00625 49 4XZ 0.00001 0.00000 0.00817 -0.00001 0.00001 50 4YZ 0.00000 0.00002 0.01404 -0.00001 0.00004 51 5 H 1S -0.11270 -0.05613 -0.00010 -0.13134 -0.24737 52 2S -0.06183 -0.03185 -0.00003 -0.08002 -0.21756 53 3PX -0.00156 0.00589 -0.00001 -0.00425 0.00079 54 3PY -0.00710 -0.00132 0.00000 -0.00361 -0.00663 55 3PZ 0.00001 0.00000 0.00687 -0.00001 0.00001 56 6 H 1S -0.07431 0.11761 -0.19396 -0.02819 0.11867 57 2S -0.03659 0.08556 -0.15809 -0.02250 0.10619 58 3PX 0.00052 0.00079 0.00655 -0.00308 -0.00039 59 3PY 0.00390 -0.00011 0.00309 0.00412 0.00500 60 3PZ -0.00486 0.00574 -0.00168 -0.00133 0.00543 61 7 H 1S -0.07421 0.11764 0.19380 -0.02870 0.11898 62 2S -0.03653 0.08560 0.15796 -0.02291 0.10648 63 3PX 0.00052 0.00078 -0.00656 -0.00306 -0.00040 64 3PY 0.00391 -0.00012 -0.00309 0.00414 0.00498 65 3PZ 0.00485 -0.00574 -0.00166 0.00132 -0.00544 11 12 13 14 15 O O V V V Eigenvalues -- -0.36404 -0.25501 -0.02222 0.10722 0.13095 1 1 C 1S -0.00002 -0.00190 -0.00004 -0.03135 0.10436 2 2S 0.00004 0.01676 0.00006 0.10630 -0.14256 3 2PX 0.00010 0.09016 0.00003 0.01397 -0.05902 4 2PY 0.00002 -0.11826 0.00005 0.14365 -0.26886 5 2PZ 0.27396 0.00001 0.51062 0.00004 0.00021 6 3S 0.00009 -0.02423 0.00042 0.25952 -1.61898 7 3PX 0.00001 -0.06460 0.00006 0.02180 -0.35501 8 3PY -0.00002 0.03904 0.00019 0.40987 -0.63205 9 3PZ 0.16476 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0.00649 0.03939 63 3PX -0.00006 0.00073 0.00009 0.00018 0.00128 64 3PY -0.00003 0.00033 0.00017 0.00055 0.00048 65 3PZ -0.00016 0.00183 0.00126 0.00055 0.00031 41 42 43 44 45 41 3S 0.42300 42 3PX 0.00000 0.10089 43 3PY 0.00000 0.00000 0.08558 44 3PZ 0.00000 0.00000 0.00000 0.07675 45 4XX -0.00348 0.00000 0.00000 0.00000 0.00113 46 4YY -0.00470 0.00000 0.00000 0.00000 -0.00007 47 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00004 48 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.03859 0.00001 0.06106 0.00000 -0.00099 52 2S -0.00871 -0.00018 0.05821 0.00000 -0.00229 53 3PX 0.00000 0.00056 0.00000 0.00000 0.00000 54 3PY 0.00165 0.00000 0.00016 0.00000 -0.00005 55 3PZ 0.00000 0.00000 0.00000 0.00064 0.00000 56 6 H 1S 0.03113 0.01457 0.00718 0.03849 -0.00077 57 2S -0.00463 0.01678 0.00633 0.03844 -0.00076 58 3PX 0.00053 0.00028 0.00005 0.00028 0.00000 59 3PY 0.00016 0.00004 0.00047 0.00011 -0.00003 60 3PZ 0.00091 0.00029 0.00013 -0.00003 -0.00005 61 7 H 1S 0.03111 0.01458 0.00724 0.03841 -0.00077 62 2S -0.00470 0.01680 0.00638 0.03836 -0.00076 63 3PX 0.00053 0.00028 0.00005 0.00028 0.00000 64 3PY 0.00016 0.00004 0.00047 0.00011 -0.00003 65 3PZ 0.00091 0.00029 0.00013 -0.00003 -0.00005 46 47 48 49 50 46 4YY 0.00130 47 4ZZ -0.00006 0.00096 48 4XY 0.00000 0.00000 0.00055 49 4XZ 0.00000 0.00000 0.00000 0.00073 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 51 5 H 1S 0.00469 -0.00103 0.00000 0.00000 0.00000 52 2S 0.00455 -0.00198 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 54 3PY 0.00006 -0.00005 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 56 6 H 1S -0.00100 0.00133 0.00038 0.00183 0.00115 57 2S -0.00148 0.00191 0.00009 0.00042 0.00024 58 3PX -0.00002 -0.00004 0.00000 0.00000 0.00003 59 3PY -0.00001 -0.00003 -0.00001 0.00002 -0.00002 60 3PZ -0.00006 0.00002 0.00003 0.00001 0.00001 61 7 H 1S -0.00100 0.00132 0.00039 0.00183 0.00116 62 2S -0.00148 0.00190 0.00009 0.00042 0.00024 63 3PX -0.00002 -0.00005 0.00000 0.00000 0.00003 64 3PY -0.00001 -0.00003 -0.00001 0.00002 -0.00002 65 3PZ -0.00006 0.00002 0.00003 0.00001 0.00001 51 52 53 54 55 51 5 H 1S 0.21250 52 2S 0.10211 0.13710 53 3PX 0.00000 0.00000 0.00012 54 3PY 0.00000 0.00000 0.00000 0.00047 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 56 6 H 1S -0.00037 -0.00487 0.00001 0.00003 0.00004 57 2S -0.00567 -0.01139 0.00005 -0.00002 0.00016 58 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 59 3PY 0.00008 0.00030 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 61 7 H 1S -0.00037 -0.00487 0.00001 0.00003 0.00004 62 2S -0.00567 -0.01139 0.00005 -0.00002 0.00016 63 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 64 3PY 0.00008 0.00030 0.00000 0.00000 0.00000 65 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 56 57 58 59 60 56 6 H 1S 0.21219 57 2S 0.10843 0.14300 58 3PX 0.00000 0.00000 0.00024 59 3PY 0.00000 0.00000 0.00000 0.00017 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 61 7 H 1S -0.00031 -0.00574 0.00000 0.00000 0.00011 62 2S -0.00574 -0.01578 0.00000 0.00000 0.00026 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00011 0.00026 0.00000 0.00000 0.00001 61 62 63 64 65 61 7 H 1S 0.21220 62 2S 0.10845 0.14308 63 3PX 0.00000 0.00000 0.00024 64 3PY 0.00000 0.00000 0.00000 0.00017 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.73686 3 2PX 0.74439 4 2PY 0.74556 5 2PZ 0.45307 6 3S 0.44925 7 3PX 0.09386 8 3PY 0.17491 9 3PZ 0.27686 10 4XX 0.01612 11 4YY 0.00660 12 4ZZ -0.02699 13 4XY 0.02277 14 4XZ 0.01268 15 4YZ 0.00393 16 2 O 1S 1.99265 17 2S 0.91614 18 2PX 1.00644 19 2PY 1.08228 20 2PZ 0.77200 21 3S 1.00982 22 3PX 0.49970 23 3PY 0.58882 24 3PZ 0.51548 25 4XX -0.00342 26 4YY -0.00967 27 4ZZ -0.00641 28 4XY 0.00789 29 4XZ 0.00772 30 4YZ 0.00347 31 3 H 1S 0.53923 32 2S 0.38631 33 3PX 0.00147 34 3PY 0.00836 35 3PZ 0.00127 36 4 C 1S 1.99195 37 2S 0.68845 38 2PX 0.70455 39 2PY 0.72497 40 2PZ 0.70741 41 3S 0.62829 42 3PX 0.27962 43 3PY 0.33316 44 3PZ 0.33637 45 4XX -0.00669 46 4YY -0.00721 47 4ZZ -0.00930 48 4XY 0.00480 49 4XZ 0.00643 50 4YZ 0.00349 51 5 H 1S 0.52492 52 2S 0.32208 53 3PX 0.00197 54 3PY 0.00760 55 3PZ 0.00218 56 6 H 1S 0.52214 57 2S 0.33239 58 3PX 0.00375 59 3PY 0.00277 60 3PZ 0.00570 61 7 H 1S 0.52218 62 2S 0.33242 63 3PX 0.00375 64 3PY 0.00277 65 3PZ 0.00569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.526144 0.586808 0.346093 0.305457 -0.022197 -0.020211 2 O 0.586808 7.925301 -0.058375 -0.079442 0.005520 0.001541 3 H 0.346093 -0.058375 0.755552 -0.120972 0.006313 0.004011 4 C 0.305457 -0.079442 -0.120972 5.209045 0.358008 0.357129 5 H -0.022197 0.005520 0.006313 0.358008 0.554528 -0.021715 6 H -0.020211 0.001541 0.004011 0.357129 -0.021715 0.572813 7 H -0.020230 0.001549 0.004018 0.357062 -0.021711 -0.026821 7 1 C -0.020230 2 O 0.001549 3 H 0.004018 4 C 0.357062 5 H -0.021711 6 H -0.026821 7 H 0.572949 Mulliken charges: 1 1 C 0.298136 2 O -0.382901 3 H 0.063360 4 C -0.386287 5 H 0.141254 6 H 0.133253 7 H 0.133185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.361497 2 O -0.382901 4 C 0.021404 Electronic spatial extent (au): = 167.4452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4298 Y= 1.0532 Z= -0.0002 Tot= 2.6482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4692 YY= -17.7935 ZZ= -17.6011 XY= -0.8384 XZ= -0.0009 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8479 YY= 0.8278 ZZ= 1.0202 XY= -0.8384 XZ= -0.0009 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5285 YYY= -1.2074 ZZZ= -0.0020 XYY= -1.0400 XXY= 0.7184 XXZ= -0.0021 XZZ= -0.8627 YZZ= 0.0167 YYZ= 0.0013 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.4818 YYYY= -41.1121 ZZZZ= -22.1699 XXXY= 1.9811 XXXZ= -0.0045 YYYX= -0.4224 YYYZ= -0.0018 ZZZX= -0.0039 ZZZY= 0.0010 XXYY= -31.0715 XXZZ= -25.4160 YYZZ= -11.2425 XXYZ= 0.0022 YYXZ= 0.0023 ZZXY= 1.2298 N-N= 6.950083143882D+01 E-N=-4.981808556053D+02 KE= 1.524234109108D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.150694 29.029267 2 O -10.281873 15.884020 3 O -10.198428 15.881321 4 O -1.046368 2.685452 5 O -0.753923 1.463968 6 O -0.580660 1.515634 7 O -0.476789 1.478442 8 O -0.444372 1.074161 9 O -0.433555 1.947517 10 O -0.398268 1.321452 11 O -0.364039 1.738814 12 O -0.255011 2.191657 13 V -0.022218 1.895189 14 V 0.107217 0.982399 15 V 0.130953 1.129764 16 V 0.152356 1.043006 17 V 0.154253 0.916116 18 V 0.254222 1.525330 19 V 0.279160 1.544041 20 V 0.523170 1.924602 21 V 0.532987 2.123777 22 V 0.580939 1.828684 23 V 0.588688 1.762102 24 V 0.663311 2.630520 25 V 0.694087 2.921834 26 V 0.738389 2.107091 27 V 0.827316 2.452134 28 V 0.834403 2.709009 29 V 0.868514 2.287444 30 V 0.898373 2.363327 31 V 0.910713 2.507768 32 V 0.985752 3.437030 33 V 1.077408 3.082302 34 V 1.247020 2.146067 35 V 1.295480 2.377253 36 V 1.441263 2.697416 37 V 1.462784 2.612446 38 V 1.593939 2.621605 39 V 1.710651 2.771427 40 V 1.767195 3.044007 41 V 1.784183 3.088553 42 V 1.902385 2.942675 43 V 1.978820 3.303922 44 V 2.011623 2.878814 45 V 2.019191 3.376878 46 V 2.056925 3.111152 47 V 2.091504 3.403374 48 V 2.238349 3.250584 49 V 2.281323 3.251262 50 V 2.340305 3.626675 51 V 2.523034 3.567150 52 V 2.574888 3.692689 53 V 2.628312 3.733079 54 V 2.668401 4.040036 55 V 2.815870 4.082836 56 V 2.858928 3.921506 57 V 2.945391 4.484970 58 V 2.973901 4.883600 59 V 3.176254 4.838240 60 V 3.390160 5.043290 61 V 3.400729 5.053096 62 V 3.434221 5.178665 63 V 3.855500 10.377097 64 V 4.171522 9.948723 65 V 4.526016 10.063264 Total kinetic energy from orbitals= 1.524234109108D+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 Analyzing the SCF density Job title: Optimisation of ethanal 3 Storage needed: 13019 in NPA, 17159 in NBO ( 268435141 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99956 -10.16461 2 C 1 S Val( 2S) 0.94917 -0.23094 3 C 1 S Ryd( 3S) 0.00678 1.09870 4 C 1 S Ryd( 4S) 0.00011 3.77365 5 C 1 px Val( 2p) 0.85057 -0.00891 6 C 1 px Ryd( 3p) 0.01176 0.58806 7 C 1 py Val( 2p) 1.04646 -0.04871 8 C 1 py Ryd( 3p) 0.00480 0.76385 9 C 1 pz Val( 2p) 0.71362 -0.12595 10 C 1 pz Ryd( 3p) 0.00160 0.54064 11 C 1 dxy Ryd( 3d) 0.00134 2.45223 12 C 1 dxz Ryd( 3d) 0.00110 2.13430 13 C 1 dyz Ryd( 3d) 0.00037 1.98991 14 C 1 dx2y2 Ryd( 3d) 0.00289 2.70542 15 C 1 dz2 Ryd( 3d) 0.00029 2.30038 16 O 2 S Cor( 1S) 1.99981 -18.88964 17 O 2 S Val( 2S) 1.70557 -0.89984 18 O 2 S Ryd( 3S) 0.00112 1.58583 19 O 2 S Ryd( 4S) 0.00002 3.49744 20 O 2 px Val( 2p) 1.68748 -0.29505 21 O 2 px Ryd( 3p) 0.00138 1.15627 22 O 2 py Val( 2p) 1.78960 -0.27749 23 O 2 py Ryd( 3p) 0.00269 1.12189 24 O 2 pz Val( 2p) 1.31802 -0.24578 25 O 2 pz Ryd( 3p) 0.00022 0.98055 26 O 2 dxy Ryd( 3d) 0.00492 2.29702 27 O 2 dxz Ryd( 3d) 0.00311 1.82590 28 O 2 dyz Ryd( 3d) 0.00140 1.81783 29 O 2 dx2y2 Ryd( 3d) 0.00427 2.03338 30 O 2 dz2 Ryd( 3d) 0.00145 1.98894 31 H 3 S Val( 1S) 0.85619 0.01629 32 H 3 S Ryd( 2S) 0.00397 0.61922 33 H 3 px Ryd( 2p) 0.00008 2.45739 34 H 3 py Ryd( 2p) 0.00054 2.96126 35 H 3 pz Ryd( 2p) 0.00004 2.19754 36 C 4 S Cor( 1S) 1.99942 -10.07215 37 C 4 S Val( 2S) 1.14797 -0.29673 38 C 4 S Ryd( 3S) 0.00027 1.21977 39 C 4 S Ryd( 4S) 0.00001 4.30508 40 C 4 px Val( 2p) 1.14066 -0.10873 41 C 4 px Ryd( 3p) 0.00123 0.53665 42 C 4 py Val( 2p) 1.25341 -0.10475 43 C 4 py Ryd( 3p) 0.00139 0.62545 44 C 4 pz Val( 2p) 1.24674 -0.10861 45 C 4 pz Ryd( 3p) 0.00011 0.59813 46 C 4 dxy Ryd( 3d) 0.00049 2.16945 47 C 4 dxz Ryd( 3d) 0.00050 2.31794 48 C 4 dyz Ryd( 3d) 0.00043 2.16599 49 C 4 dx2y2 Ryd( 3d) 0.00069 2.43028 50 C 4 dz2 Ryd( 3d) 0.00052 2.33656 51 H 5 S Val( 1S) 0.74228 0.08255 52 H 5 S Ryd( 2S) 0.00212 0.63209 53 H 5 px Ryd( 2p) 0.00007 2.28693 54 H 5 py Ryd( 2p) 0.00034 3.00464 55 H 5 pz Ryd( 2p) 0.00006 2.29658 56 H 6 S Val( 1S) 0.74302 0.05998 57 H 6 S Ryd( 2S) 0.00090 0.63043 58 H 6 px Ryd( 2p) 0.00018 2.44643 59 H 6 py Ryd( 2p) 0.00009 2.37683 60 H 6 pz Ryd( 2p) 0.00026 2.75025 61 H 7 S Val( 1S) 0.74307 0.05998 62 H 7 S Ryd( 2S) 0.00090 0.63046 63 H 7 px Ryd( 2p) 0.00018 2.44668 64 H 7 py Ryd( 2p) 0.00009 2.37741 65 H 7 pz Ryd( 2p) 0.00026 2.74952 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.40958 1.99956 3.55983 0.03103 5.59042 O 2 -0.52108 1.99981 6.50068 0.02059 8.52108 H 3 0.13918 0.00000 0.85619 0.00463 0.86082 C 4 -0.79385 1.99942 4.78878 0.00566 6.79385 H 5 0.25513 0.00000 0.74228 0.00259 0.74487 H 6 0.25554 0.00000 0.74302 0.00144 0.74446 H 7 0.25549 0.00000 0.74307 0.00144 0.74451 ======================================================================= * Total * 0.00000 5.99879 17.93385 0.06737 24.00000 Natural Population -------------------------------------------------------- Core 5.99879 ( 99.9798% of 6) Valence 17.93385 ( 99.6325% of 18) Natural Minimal Basis 23.93263 ( 99.7193% of 24) Natural Rydberg Basis 0.06737 ( 0.2807% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 2.61)3S( 0.01)3p( 0.02)3d( 0.01) O 2 [core]2S( 1.71)2p( 4.80)3d( 0.02) H 3 1S( 0.86) C 4 [core]2S( 1.15)2p( 3.64) H 5 1S( 0.74) H 6 1S( 0.74) H 7 1S( 0.74) 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 23.33221 0.66779 3 8 0 1 2 1 0.07 2(2) 1.90 23.33221 0.66779 3 8 0 1 2 1 0.07 3(1) 1.80 23.77845 0.22155 3 7 0 2 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99878 ( 99.980% of 6) Valence Lewis 17.77967 ( 98.776% of 18) ================== ============================ Total Lewis 23.77845 ( 99.077% of 24) ----------------------------------------------------- Valence non-Lewis 0.18652 ( 0.777% of 24) Rydberg non-Lewis 0.03503 ( 0.146% of 24) ================== ============================ Total non-Lewis 0.22155 ( 0.923% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99829) BD ( 1) C 1 - O 2 ( 33.78%) 0.5812* C 1 s( 31.45%)p 2.18( 68.42%)d 0.00( 0.13%) 0.0000 -0.5573 0.0620 0.0038 0.6794 0.0705 0.4653 0.0352 0.0001 0.0000 -0.0305 0.0000 0.0000 -0.0128 0.0135 ( 66.22%) 0.8138* O 2 s( 42.08%)p 1.37( 57.52%)d 0.01( 0.40%) 0.0000 -0.6483 0.0225 0.0005 -0.6251 0.0094 -0.4293 0.0080 0.0000 0.0000 -0.0522 0.0000 0.0000 -0.0218 0.0286 2. (1.99180) BD ( 2) C 1 - O 2 ( 34.39%) 0.5864* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9984 -0.0404 0.0000 -0.0330 -0.0232 0.0000 0.0000 ( 65.61%) 0.8100* O 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9982 -0.0106 0.0000 0.0486 0.0323 0.0000 0.0000 3. (1.98983) BD ( 1) C 1 - H 3 ( 58.87%) 0.7673* C 1 s( 31.63%)p 2.16( 68.30%)d 0.00( 0.07%) -0.0001 0.5615 0.0326 0.0016 -0.1016 -0.0146 0.8198 -0.0198 -0.0001 0.0000 -0.0017 0.0000 0.0000 -0.0239 -0.0091 ( 41.13%) 0.6413* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0139 0.0030 -0.0235 0.0000 4. (1.99571) BD ( 1) C 1 - C 4 ( 47.72%) 0.6908* C 1 s( 37.07%)p 1.70( 62.88%)d 0.00( 0.05%) 0.0001 0.6088 0.0025 0.0001 0.7224 0.0058 -0.3271 0.0010 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0156 -0.0075 ( 52.28%) 0.7230* C 4 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.05%) 0.0002 0.5167 -0.0102 -0.0001 -0.7988 -0.0100 0.3069 0.0069 -0.0001 0.0000 -0.0146 0.0000 0.0000 0.0144 -0.0101 5. (1.99041) BD ( 1) C 4 - H 5 ( 62.92%) 0.7932* C 4 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) 0.0000 -0.5051 -0.0023 -0.0001 0.0051 -0.0107 0.8627 -0.0059 -0.0008 0.0000 -0.0015 0.0000 0.0000 0.0174 0.0103 ( 37.08%) 0.6089* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0008 -0.0213 0.0000 6. (1.97226) BD ( 1) C 4 - H 6 ( 62.50%) 0.7905* C 4 s( 23.90%)p 3.18( 76.05%)d 0.00( 0.05%) -0.0001 0.4889 0.0025 -0.0001 0.4245 0.0072 0.2829 -0.0102 -0.7072 0.0031 0.0068 -0.0121 -0.0131 0.0014 0.0103 ( 37.50%) 0.6124* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0119 -0.0058 0.0171 7. (1.97228) BD ( 1) C 4 - H 7 ( 62.49%) 0.7905* C 4 s( 23.89%)p 3.18( 76.06%)d 0.00( 0.05%) -0.0001 0.4888 0.0025 -0.0001 0.4248 0.0072 0.2842 -0.0102 0.7065 -0.0031 0.0068 0.0121 0.0131 0.0013 0.0103 ( 37.51%) 0.6124* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0119 -0.0059 -0.0171 8. (1.99956) CR ( 1) C 1 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 9. (1.99981) CR ( 1) O 2 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 10. (1.99942) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98298) LP ( 1) O 2 s( 57.92%)p 0.73( 42.03%)d 0.00( 0.05%) -0.0004 0.7610 0.0127 0.0002 -0.5370 -0.0005 -0.3632 -0.0006 0.0000 0.0000 -0.0171 0.0000 0.0000 -0.0072 0.0133 12. (1.88610) LP ( 2) O 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0035 0.0036 -0.0004 0.5630 0.0073 -0.8250 -0.0105 0.0001 0.0000 -0.0180 0.0000 0.0000 0.0433 -0.0004 13. (0.01279) RY*( 1) C 1 s( 17.77%)p 4.59( 81.52%)d 0.04( 0.72%) 0.0000 0.0536 0.4144 -0.0559 -0.0712 0.7874 -0.0352 0.4345 0.0000 0.0000 0.0109 0.0000 0.0000 0.0822 -0.0168 14. (0.00399) RY*( 2) C 1 s( 23.02%)p 0.41( 9.51%)d 2.93( 67.47%) 0.0000 0.0004 0.4784 0.0354 0.0034 -0.2621 -0.0418 0.1571 0.0000 -0.0002 0.2946 -0.0001 -0.0001 -0.7665 -0.0206 15. (0.00145) RY*( 3) C 1 s( 0.00%)p 1.00( 58.26%)d 0.72( 41.74%) 0.0000 0.0000 0.0006 0.0000 0.0000 0.0006 -0.0001 -0.0015 0.0536 0.7614 -0.0005 0.6428 0.0645 -0.0007 -0.0002 16. (0.00134) RY*( 4) C 1 s( 9.44%)p 7.44( 70.22%)d 2.15( 20.33%) 0.0000 -0.0027 0.3025 0.0539 -0.0190 0.3006 -0.0337 -0.7813 -0.0001 -0.0012 -0.3928 -0.0014 -0.0003 -0.2201 -0.0247 17. (0.00010) RY*( 5) C 1 s( 37.80%)p 0.58( 21.85%)d 1.07( 40.35%) 18. (0.00009) RY*( 6) C 1 s( 61.69%)p 0.09( 5.55%)d 0.53( 32.76%) 19. (0.00002) RY*( 7) C 1 s( 20.02%)p 0.45( 9.06%)d 3.54( 70.92%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 21. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 41.61%)d 1.40( 58.39%) 22. (0.00000) RY*(10) C 1 s( 30.11%)p 0.09( 2.68%)d 2.23( 67.21%) 23. (0.00343) RY*( 1) O 2 s( 0.29%)p99.99( 99.54%)d 0.61( 0.18%) 0.0000 -0.0002 0.0474 -0.0252 -0.0065 0.5579 0.0130 -0.8270 0.0000 0.0000 -0.0381 0.0000 0.0000 0.0172 0.0018 24. (0.00034) RY*( 2) O 2 s( 29.76%)p 1.45( 43.27%)d 0.91( 26.97%) 0.0000 0.0208 0.5365 -0.0966 0.0403 0.5178 0.0325 0.4023 0.0000 0.0002 -0.4687 0.0001 0.0000 -0.1368 0.1769 25. (0.00010) RY*( 3) O 2 s( 0.00%)p 1.00( 96.89%)d 0.03( 3.11%) 26. (0.00005) RY*( 4) O 2 s( 48.79%)p 0.02( 0.84%)d 1.03( 50.37%) 27. (0.00001) RY*( 5) O 2 s( 29.31%)p 1.89( 55.47%)d 0.52( 15.22%) 28. (0.00001) RY*( 6) O 2 s( 74.04%)p 0.00( 0.28%)d 0.35( 25.68%) 29. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 1.26%)d78.59( 98.74%) 30. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 2.19%)d44.59( 97.81%) 31. (0.00000) RY*( 9) O 2 s( 11.99%)p 0.10( 1.20%)d 7.24( 86.81%) 32. (0.00000) RY*(10) O 2 s( 5.82%)p 0.01( 0.08%)d16.17( 94.10%) 33. (0.00415) RY*( 1) H 3 s( 99.54%)p 0.00( 0.46%) -0.0127 0.9976 -0.0524 0.0434 0.0000 34. (0.00006) RY*( 2) H 3 s( 0.35%)p99.99( 99.65%) 35. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 36. (0.00002) RY*( 4) H 3 s( 0.17%)p99.99( 99.83%) 37. (0.00173) RY*( 1) C 4 s( 1.33%)p68.15( 90.69%)d 6.00( 7.98%) 0.0000 -0.0020 0.1153 -0.0031 0.0009 0.6343 0.0164 0.7101 0.0000 0.0000 -0.1665 0.0000 -0.0001 -0.2270 -0.0232 38. (0.00051) RY*( 2) C 4 s( 23.44%)p 3.13( 73.35%)d 0.14( 3.21%) 0.0000 -0.0056 0.4829 -0.0349 -0.0188 0.5793 0.0002 -0.6305 0.0000 -0.0001 -0.1777 -0.0003 0.0000 0.0226 0.0002 39. (0.00025) RY*( 3) C 4 s( 0.00%)p 1.00( 34.66%)d 1.88( 65.34%) 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0163 -0.5885 -0.0002 0.8083 -0.0074 0.0000 -0.0004 40. (0.00010) RY*( 4) C 4 s( 27.42%)p 0.84( 23.02%)d 1.81( 49.56%) 41. (0.00000) RY*( 5) C 4 s( 0.00%)p 1.00( 65.36%)d 0.53( 34.64%) 42. (0.00001) RY*( 6) C 4 s( 48.84%)p 0.13( 6.59%)d 0.91( 44.56%) 43. (0.00001) RY*( 7) C 4 s( 98.78%)p 0.01( 0.69%)d 0.01( 0.53%) 44. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 45. (0.00000) RY*( 9) C 4 s( 0.04%)p99.99( 5.51%)d99.99( 94.45%) 46. (0.00001) RY*(10) C 4 s( 0.14%)p 2.02( 0.28%)d99.99( 99.58%) 47. (0.00213) RY*( 1) H 5 s( 99.80%)p 0.00( 0.20%) -0.0026 0.9990 -0.0446 -0.0019 0.0000 48. (0.00007) RY*( 2) H 5 s( 0.20%)p99.99( 99.80%) 49. (0.00006) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 50. (0.00000) RY*( 4) H 5 s( 0.05%)p99.99( 99.95%) 51. (0.00092) RY*( 1) H 6 s( 97.80%)p 0.02( 2.20%) -0.0011 0.9889 -0.1297 0.0544 -0.0470 52. (0.00010) RY*( 2) H 6 s( 1.26%)p78.22( 98.74%) 53. (0.00007) RY*( 3) H 6 s( 0.92%)p99.99( 99.08%) 54. (0.00000) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 55. (0.00092) RY*( 1) H 7 s( 97.80%)p 0.02( 2.20%) -0.0011 0.9889 -0.1297 0.0546 0.0470 56. (0.00010) RY*( 2) H 7 s( 1.27%)p77.98( 98.73%) 57. (0.00007) RY*( 3) H 7 s( 0.92%)p99.99( 99.08%) 58. (0.00000) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 59. (0.00682) BD*( 1) C 1 - O 2 ( 66.22%) 0.8138* C 1 s( 31.45%)p 2.18( 68.42%)d 0.00( 0.13%) 0.0000 -0.5573 0.0620 0.0038 0.6794 0.0705 0.4653 0.0352 0.0001 0.0000 -0.0305 0.0000 0.0000 -0.0128 0.0135 ( 33.78%) -0.5812* O 2 s( 42.08%)p 1.37( 57.52%)d 0.01( 0.40%) 0.0000 -0.6483 0.0225 0.0005 -0.6251 0.0094 -0.4293 0.0080 0.0000 0.0000 -0.0522 0.0000 0.0000 -0.0218 0.0286 60. (0.04609) BD*( 2) C 1 - O 2 ( 65.61%) 0.8100* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9984 -0.0404 0.0000 -0.0330 -0.0232 0.0000 0.0000 ( 34.39%) -0.5864* O 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9982 -0.0106 0.0000 0.0486 0.0323 0.0000 0.0000 61. (0.06469) BD*( 1) C 1 - H 3 ( 41.13%) 0.6413* C 1 s( 31.63%)p 2.16( 68.30%)d 0.00( 0.07%) 0.0001 -0.5615 -0.0326 -0.0016 0.1016 0.0146 -0.8198 0.0198 0.0001 0.0000 0.0017 0.0000 0.0000 0.0239 0.0091 ( 58.87%) -0.7673* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0139 -0.0030 0.0235 0.0000 62. (0.04973) BD*( 1) C 1 - C 4 ( 52.28%) 0.7230* C 1 s( 37.07%)p 1.70( 62.88%)d 0.00( 0.05%) 0.0001 0.6088 0.0025 0.0001 0.7224 0.0058 -0.3271 0.0010 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0156 -0.0075 ( 47.72%) -0.6908* C 4 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.05%) 0.0002 0.5167 -0.0102 -0.0001 -0.7988 -0.0100 0.3069 0.0069 -0.0001 0.0000 -0.0146 0.0000 0.0000 0.0144 -0.0101 63. (0.00733) BD*( 1) C 4 - H 5 ( 37.08%) 0.6089* C 4 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) 0.0000 0.5051 0.0023 0.0001 -0.0051 0.0107 -0.8627 0.0059 0.0008 0.0000 0.0015 0.0000 0.0000 -0.0174 -0.0103 ( 62.92%) -0.7932* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0008 0.0213 0.0000 64. (0.00593) BD*( 1) C 4 - H 6 ( 37.50%) 0.6124* C 4 s( 23.90%)p 3.18( 76.05%)d 0.00( 0.05%) 0.0001 -0.4889 -0.0025 0.0001 -0.4245 -0.0072 -0.2829 0.0102 0.7072 -0.0031 -0.0068 0.0121 0.0131 -0.0014 -0.0103 ( 62.50%) -0.7905* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0119 0.0058 -0.0171 65. (0.00593) BD*( 1) C 4 - H 7 ( 37.51%) 0.6124* C 4 s( 23.89%)p 3.18( 76.06%)d 0.00( 0.05%) 0.0001 -0.4888 -0.0025 0.0001 -0.4248 -0.0072 -0.2842 0.0102 -0.7065 0.0031 -0.0068 -0.0121 -0.0131 -0.0013 -0.0103 ( 62.49%) -0.7905* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0119 0.0059 0.0171 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 ======================================================================================== 2. BD ( 2) C 1 - O 2 90.0 214.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - H 3 90.0 93.4 90.0 98.3 4.9 -- -- -- 4. BD ( 1) C 1 - C 4 90.0 338.6 90.0 335.9 2.8 -- -- -- 5. BD ( 1) C 4 - H 5 89.9 269.2 89.9 270.4 1.2 -- -- -- 6. BD ( 1) C 4 - H 6 143.3 34.1 144.1 32.3 1.3 -- -- -- 7. BD ( 1) C 4 - H 7 36.7 34.3 36.0 32.4 1.3 -- -- -- 11. LP ( 1) O 2 -- -- 90.0 214.1 -- -- -- -- 12. LP ( 2) O 2 -- -- 90.0 304.3 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 13. RY*( 1) C 1 1.30 1.74 0.043 2. BD ( 2) C 1 - O 2 / 64. BD*( 1) C 4 - H 6 1.53 0.81 0.031 2. BD ( 2) C 1 - O 2 / 65. BD*( 1) C 4 - H 7 1.53 0.81 0.031 3. BD ( 1) C 1 - H 3 / 23. RY*( 1) O 2 1.69 1.68 0.048 3. BD ( 1) C 1 - H 3 / 37. RY*( 1) C 4 0.91 1.31 0.031 3. BD ( 1) C 1 - H 3 / 63. BD*( 1) C 4 - H 5 2.34 1.00 0.043 4. BD ( 1) C 1 - C 4 / 23. RY*( 1) O 2 1.38 1.78 0.044 5. BD ( 1) C 4 - H 5 / 13. RY*( 1) C 1 0.62 1.18 0.024 5. BD ( 1) C 4 - H 5 / 59. BD*( 1) C 1 - O 2 0.75 1.13 0.026 5. BD ( 1) C 4 - H 5 / 61. BD*( 1) C 1 - H 3 2.78 0.92 0.046 6. BD ( 1) C 4 - H 6 / 15. RY*( 3) C 1 0.61 1.72 0.029 6. BD ( 1) C 4 - H 6 / 59. BD*( 1) C 1 - O 2 1.68 1.13 0.039 6. BD ( 1) C 4 - H 6 / 60. BD*( 2) C 1 - O 2 4.87 0.53 0.045 7. BD ( 1) C 4 - H 7 / 15. RY*( 3) C 1 0.60 1.72 0.029 7. BD ( 1) C 4 - H 7 / 59. BD*( 1) C 1 - O 2 1.69 1.13 0.039 7. BD ( 1) C 4 - H 7 / 60. BD*( 2) C 1 - O 2 4.86 0.53 0.045 8. CR ( 1) C 1 / 24. RY*( 2) O 2 0.54 11.69 0.071 8. CR ( 1) C 1 / 38. RY*( 2) C 4 1.06 10.95 0.096 9. CR ( 1) O 2 / 13. RY*( 1) C 1 5.33 19.55 0.289 11. LP ( 1) O 2 / 13. RY*( 1) C 1 12.74 1.36 0.118 11. LP ( 1) O 2 / 61. BD*( 1) C 1 - H 3 1.12 1.10 0.032 11. LP ( 1) O 2 / 62. BD*( 1) C 1 - C 4 1.46 1.08 0.036 12. LP ( 2) O 2 / 14. RY*( 2) C 1 2.06 2.39 0.064 12. LP ( 2) O 2 / 33. RY*( 1) H 3 0.56 0.88 0.020 12. LP ( 2) O 2 / 61. BD*( 1) C 1 - H 3 22.13 0.67 0.110 12. LP ( 2) O 2 / 62. BD*( 1) C 1 - C 4 19.85 0.66 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - O 2 1.99829 -1.07942 13(g) 2. BD ( 2) C 1 - O 2 1.99180 -0.38201 64(v),65(v) 3. BD ( 1) C 1 - H 3 1.98983 -0.54340 63(v),23(v),37(v) 4. BD ( 1) C 1 - C 4 1.99571 -0.65089 23(v) 5. BD ( 1) C 4 - H 5 1.99041 -0.51619 61(v),59(v),13(v) 6. BD ( 1) C 4 - H 6 1.97226 -0.51806 60(v),59(v),15(v) 7. BD ( 1) C 4 - H 7 1.97228 -0.51804 60(v),59(v),15(v) 8. CR ( 1) C 1 1.99956 -10.16466 38(v),24(v) 9. CR ( 1) O 2 1.99981 -18.89077 13(v) 10. CR ( 1) C 4 1.99942 -10.07213 11. LP ( 1) O 2 1.98298 -0.69358 13(v),62(v),61(v) 12. LP ( 2) O 2 1.88610 -0.26480 61(v),62(v),14(v),33(r) 13. RY*( 1) C 1 0.01279 0.66400 14. RY*( 2) C 1 0.00399 2.12226 15. RY*( 3) C 1 0.00145 1.19879 16. RY*( 4) C 1 0.00134 1.13158 17. RY*( 5) C 1 0.00010 2.40925 18. RY*( 6) C 1 0.00009 1.93027 19. RY*( 7) C 1 0.00002 2.83217 20. RY*( 8) C 1 0.00000 1.96823 21. RY*( 9) C 1 0.00000 1.49856 22. RY*( 10) C 1 0.00000 2.54586 23. RY*( 1) O 2 0.00343 1.13314 24. RY*( 2) O 2 0.00034 1.52292 25. RY*( 3) O 2 0.00010 1.00680 26. RY*( 4) O 2 0.00005 2.42058 27. RY*( 5) O 2 0.00001 1.31013 28. RY*( 6) O 2 0.00001 3.13134 29. RY*( 7) O 2 0.00000 1.82900 30. RY*( 8) O 2 0.00000 1.78936 31. RY*( 9) O 2 0.00000 2.16957 32. RY*( 10) O 2 0.00000 1.98971 33. RY*( 1) H 3 0.00415 0.61142 34. RY*( 2) H 3 0.00006 2.46328 35. RY*( 3) H 3 0.00004 2.19754 36. RY*( 4) H 3 0.00002 2.95159 37. RY*( 1) C 4 0.00173 0.76654 38. RY*( 2) C 4 0.00051 0.78294 39. RY*( 3) C 4 0.00025 1.73058 40. RY*( 4) C 4 0.00010 1.52283 41. RY*( 5) C 4 0.00000 1.17931 42. RY*( 6) C 4 0.00001 1.60649 43. RY*( 7) C 4 0.00001 4.27235 44. RY*( 8) C 4 0.00000 2.16706 45. RY*( 9) C 4 0.00000 2.32193 46. RY*( 10) C 4 0.00001 2.33687 47. RY*( 1) H 5 0.00213 0.63341 48. RY*( 2) H 5 0.00007 2.28621 49. RY*( 3) H 5 0.00006 2.29658 50. RY*( 4) H 5 0.00000 2.99811 51. RY*( 1) H 6 0.00092 0.66860 52. RY*( 2) H 6 0.00010 2.29430 53. RY*( 3) H 6 0.00007 2.26669 54. RY*( 4) H 6 0.00000 2.96958 55. RY*( 1) H 7 0.00092 0.66867 56. RY*( 2) H 7 0.00010 2.29428 57. RY*( 3) H 7 0.00007 2.26666 58. RY*( 4) H 7 0.00000 2.96970 59. BD*( 1) C 1 - O 2 0.00682 0.61059 60. BD*( 2) C 1 - O 2 0.04609 0.00867 61. BD*( 1) C 1 - H 3 0.06469 0.40617 62. BD*( 1) C 1 - C 4 0.04973 0.39122 63. BD*( 1) C 4 - H 5 0.00733 0.45346 64. BD*( 1) C 4 - H 6 0.00593 0.42941 65. BD*( 1) C 4 - H 7 0.00593 0.42944 ------------------------------- Total Lewis 23.77845 ( 99.0769%) Valence non-Lewis 0.18652 ( 0.7772%) Rydberg non-Lewis 0.03503 ( 0.1460%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-120|FOpt|RB3LYP|6-31G(d,p)|C2H4O1|JD2615|26 -Feb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||Optimisation of ethanal 3||0,1|C,-0.25797 32263,0.3328651701,0.0030562826|O,0.7892958863,0.1826264645,-0.5852692 952|H,-0.6893093047,-0.4936398631,0.6136928991|C,-1.0766870978,1.59858 92177,-0.0135969291|H,-0.5925872358,2.3591020772,-0.6286671241|H,-2.08 12175784,1.3857678901,-0.3999365571|H,-1.2064420133,1.9694798334,1.010 6891838||Version=EM64W-G09RevD.01|State=1-A|HF=-153.8357282|RMSD=4.984 e-009|RMSF=8.974e-005|Dipole=-0.8980199,0.3054969,0.431011|Quadrupole= -0.8789511,0.4028533,0.4760978,0.79706,0.6870012,-0.34821|PG=C01 [X(C2 H4O1)]||@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 15:06:46 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" ------------------------- Optimisation of ethanal 3 ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2579732263,0.3328651701,0.0030562826 O,0,0.7892958863,0.1826264645,-0.5852692952 H,0,-0.6893093047,-0.4936398631,0.6136928991 C,0,-1.0766870978,1.5985892177,-0.0135969291 H,0,-0.5925872358,2.3591020772,-0.6286671241 H,0,-2.0812175784,1.3857678901,-0.3999365571 H,0,-1.2064420133,1.9694798334,1.0106891838 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2106 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1145 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5075 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0913 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0971 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.6019 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.6567 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.7414 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 110.5123 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 109.7721 calculate D2E/DX2 analytically ! ! A6 A(1,4,7) 109.741 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 110.0516 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 110.0642 calculate D2E/DX2 analytically ! ! A9 A(6,4,7) 106.6228 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0607 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 121.5065 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -121.6232 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 179.9571 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -58.4757 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 58.3947 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257973 0.332865 0.003056 2 8 0 0.789296 0.182626 -0.585269 3 1 0 -0.689309 -0.493640 0.613693 4 6 0 -1.076687 1.598589 -0.013597 5 1 0 -0.592587 2.359102 -0.628667 6 1 0 -2.081218 1.385768 -0.399937 7 1 0 -1.206442 1.969480 1.010689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210566 0.000000 3 H 1.114468 2.020178 0.000000 4 C 1.507523 2.411152 2.218327 0.000000 5 H 2.148645 2.578474 3.113029 1.091350 0.000000 6 H 2.143648 3.117971 2.548927 1.097102 1.793242 7 H 2.143228 3.118156 2.547939 1.097068 1.793352 6 7 6 H 0.000000 7 H 1.759493 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 -0.233706 0.399851 0.000036 2 8 0 -1.237435 -0.276906 -0.000020 3 1 0 -0.299562 1.512371 -0.000196 4 6 0 1.170326 -0.149076 0.000004 5 1 0 1.154299 -1.240307 0.001005 6 1 0 1.712441 0.218353 -0.880190 7 1 0 1.712581 0.220181 0.879303 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8742076 10.0860393 9.0451944 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5008314388 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 5.50D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Introduction to molecular modelling\Molecular modelling 2\1styearlab\Ethanal\jd2615_ethanal_opt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3221787. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -153.835728175 A.U. after 1 cycles NFock= 1 Conv=0.90D-09 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 65 NBasis= 65 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 65 NOA= 12 NOB= 12 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3189232. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 2.65D-15 4.17D-09 XBig12= 2.26D+01 3.51D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.65D-15 4.17D-09 XBig12= 5.41D+00 6.30D-01. 21 vectors produced by pass 2 Test12= 2.65D-15 4.17D-09 XBig12= 2.81D-02 4.60D-02. 21 vectors produced by pass 3 Test12= 2.65D-15 4.17D-09 XBig12= 6.40D-05 1.47D-03. 21 vectors produced by pass 4 Test12= 2.65D-15 4.17D-09 XBig12= 7.78D-08 5.62D-05. 11 vectors produced by pass 5 Test12= 2.65D-15 4.17D-09 XBig12= 4.47D-11 1.25D-06. 2 vectors produced by pass 6 Test12= 2.65D-15 4.17D-09 XBig12= 3.64D-14 4.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 118 with 24 vectors. Isotropic polarizability for W= 0.000000 24.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15069 -10.28187 -10.19843 -1.04637 -0.75392 Alpha occ. eigenvalues -- -0.58066 -0.47679 -0.44437 -0.43356 -0.39827 Alpha occ. eigenvalues -- -0.36404 -0.25501 Alpha virt. eigenvalues -- -0.02222 0.10722 0.13095 0.15236 0.15425 Alpha virt. eigenvalues -- 0.25422 0.27916 0.52317 0.53299 0.58094 Alpha virt. eigenvalues -- 0.58869 0.66331 0.69409 0.73839 0.82732 Alpha virt. eigenvalues -- 0.83440 0.86851 0.89837 0.91071 0.98575 Alpha virt. eigenvalues -- 1.07741 1.24702 1.29548 1.44126 1.46278 Alpha virt. eigenvalues -- 1.59394 1.71065 1.76719 1.78418 1.90238 Alpha virt. eigenvalues -- 1.97882 2.01162 2.01919 2.05693 2.09150 Alpha virt. eigenvalues -- 2.23835 2.28132 2.34031 2.52303 2.57489 Alpha virt. eigenvalues -- 2.62831 2.66840 2.81587 2.85893 2.94539 Alpha virt. eigenvalues -- 2.97390 3.17625 3.39016 3.40073 3.43422 Alpha virt. eigenvalues -- 3.85550 4.17152 4.52602 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15069 -10.28187 -10.19843 -1.04637 -0.75392 1 1 C 1S 0.00002 0.99284 -0.00161 -0.11874 -0.08034 2 2S 0.00051 0.04860 -0.00036 0.23117 0.16339 3 2PX 0.00007 -0.00071 -0.00013 -0.15066 0.18329 4 2PY 0.00001 -0.00045 0.00012 -0.10780 0.01348 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 6 3S -0.00286 -0.00893 0.00478 0.08083 0.11798 7 3PX 0.00221 -0.00298 0.00258 0.02040 0.03663 8 3PY 0.00191 -0.00097 -0.00135 0.01904 0.01270 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00061 -0.00869 -0.00043 0.00985 0.00265 11 4YY -0.00027 -0.00900 -0.00016 -0.00851 -0.00323 12 4ZZ -0.00001 -0.00968 -0.00018 -0.01967 -0.00584 13 4XY -0.00046 0.00054 0.00014 0.02348 -0.01406 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 0.99277 -0.00017 -0.00003 -0.19509 0.05403 17 2S 0.02576 0.00033 -0.00013 0.42666 -0.12352 18 2PX 0.00098 -0.00005 -0.00002 0.13659 0.01768 19 2PY 0.00066 0.00000 -0.00002 0.09063 -0.01504 20 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 3S 0.01346 -0.00248 0.00026 0.39008 -0.12754 22 3PX 0.00130 -0.00144 -0.00013 0.04514 0.01452 23 3PY 0.00080 -0.00125 0.00037 0.02881 -0.00112 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00769 -0.00015 -0.00005 0.00451 0.00545 26 4YY -0.00791 -0.00001 0.00002 -0.00417 -0.00026 27 4ZZ -0.00809 0.00037 -0.00018 -0.00561 -0.00043 28 4XY 0.00028 -0.00032 0.00005 0.01123 0.00063 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 -0.00004 -0.00036 -0.00011 0.02999 0.05460 32 2S -0.00048 0.00207 0.00041 -0.00830 0.01189 33 3PX -0.00002 0.00013 -0.00005 -0.00148 0.00234 34 3PY 0.00005 0.00022 -0.00006 -0.00678 -0.00465 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 C 1S 0.00001 0.00136 0.99290 -0.01750 -0.18197 37 2S 0.00003 -0.00005 0.05012 0.03138 0.35206 38 2PX -0.00003 0.00028 0.00011 -0.02629 -0.03663 39 2PY 0.00006 -0.00012 0.00014 0.00397 0.03184 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 41 3S -0.00011 0.00324 -0.01756 0.01336 0.30632 42 3PX -0.00011 -0.00166 0.00132 -0.00456 -0.00503 43 3PY -0.00083 0.00110 -0.00064 -0.01098 0.00938 44 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4XX -0.00001 -0.00050 -0.00917 0.00706 -0.00401 46 4YY 0.00004 -0.00026 -0.00901 -0.00158 -0.00814 47 4ZZ 0.00002 -0.00018 -0.00898 -0.00162 -0.00915 48 4XY -0.00003 0.00010 0.00008 -0.00179 -0.00380 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S -0.00003 -0.00005 -0.00010 0.00768 0.10752 52 2S -0.00046 0.00034 0.00260 -0.00327 0.02535 53 3PX -0.00005 0.00002 -0.00005 -0.00082 -0.00004 54 3PY -0.00003 0.00008 -0.00016 0.00110 0.01110 55 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 56 6 H 1S 0.00003 -0.00014 -0.00011 0.00572 0.11780 57 2S 0.00011 0.00029 0.00264 0.00058 0.03078 58 3PX 0.00003 -0.00009 0.00006 -0.00001 -0.00641 59 3PY 0.00002 -0.00002 0.00010 -0.00006 -0.00323 60 3PZ 0.00002 0.00005 -0.00019 0.00066 0.00921 61 7 H 1S 0.00003 -0.00014 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3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 61 7 H 1S -0.00031 -0.00574 0.00000 0.00000 0.00011 62 2S -0.00574 -0.01578 0.00000 0.00000 0.00026 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00011 0.00026 0.00000 0.00000 0.00001 61 62 63 64 65 61 7 H 1S 0.21220 62 2S 0.10845 0.14308 63 3PX 0.00000 0.00000 0.00024 64 3PY 0.00000 0.00000 0.00000 0.00017 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.73686 3 2PX 0.74439 4 2PY 0.74556 5 2PZ 0.45307 6 3S 0.44925 7 3PX 0.09386 8 3PY 0.17491 9 3PZ 0.27686 10 4XX 0.01612 11 4YY 0.00660 12 4ZZ -0.02699 13 4XY 0.02277 14 4XZ 0.01268 15 4YZ 0.00393 16 2 O 1S 1.99265 17 2S 0.91614 18 2PX 1.00644 19 2PY 1.08228 20 2PZ 0.77200 21 3S 1.00982 22 3PX 0.49970 23 3PY 0.58882 24 3PZ 0.51548 25 4XX -0.00342 26 4YY -0.00967 27 4ZZ -0.00641 28 4XY 0.00789 29 4XZ 0.00772 30 4YZ 0.00347 31 3 H 1S 0.53923 32 2S 0.38631 33 3PX 0.00147 34 3PY 0.00836 35 3PZ 0.00127 36 4 C 1S 1.99195 37 2S 0.68845 38 2PX 0.70455 39 2PY 0.72497 40 2PZ 0.70741 41 3S 0.62829 42 3PX 0.27962 43 3PY 0.33316 44 3PZ 0.33637 45 4XX -0.00669 46 4YY -0.00721 47 4ZZ -0.00930 48 4XY 0.00480 49 4XZ 0.00643 50 4YZ 0.00349 51 5 H 1S 0.52492 52 2S 0.32208 53 3PX 0.00197 54 3PY 0.00760 55 3PZ 0.00218 56 6 H 1S 0.52214 57 2S 0.33239 58 3PX 0.00375 59 3PY 0.00277 60 3PZ 0.00570 61 7 H 1S 0.52218 62 2S 0.33242 63 3PX 0.00375 64 3PY 0.00277 65 3PZ 0.00569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.526144 0.586808 0.346093 0.305457 -0.022197 -0.020211 2 O 0.586808 7.925301 -0.058375 -0.079442 0.005520 0.001541 3 H 0.346093 -0.058375 0.755552 -0.120972 0.006313 0.004011 4 C 0.305457 -0.079442 -0.120972 5.209045 0.358008 0.357129 5 H -0.022197 0.005520 0.006313 0.358008 0.554528 -0.021715 6 H -0.020211 0.001541 0.004011 0.357129 -0.021715 0.572813 7 H -0.020230 0.001549 0.004018 0.357062 -0.021711 -0.026821 7 1 C -0.020230 2 O 0.001549 3 H 0.004018 4 C 0.357062 5 H -0.021711 6 H -0.026821 7 H 0.572949 Mulliken charges: 1 1 C 0.298136 2 O -0.382901 3 H 0.063360 4 C -0.386287 5 H 0.141254 6 H 0.133253 7 H 0.133185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.361497 2 O -0.382901 4 C 0.021404 APT charges: 1 1 C 0.750438 2 O -0.595648 3 H -0.099617 4 C -0.108020 5 H 0.013170 6 H 0.019880 7 H 0.019797 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.650821 2 O -0.595648 4 C -0.055173 Electronic spatial extent (au): = 167.4452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4298 Y= 1.0532 Z= -0.0002 Tot= 2.6482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4692 YY= -17.7935 ZZ= -17.6011 XY= -0.8384 XZ= -0.0009 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8479 YY= 0.8278 ZZ= 1.0202 XY= -0.8384 XZ= -0.0009 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5285 YYY= -1.2074 ZZZ= -0.0020 XYY= -1.0400 XXY= 0.7184 XXZ= -0.0021 XZZ= -0.8627 YZZ= 0.0167 YYZ= 0.0013 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.4818 YYYY= -41.1121 ZZZZ= -22.1699 XXXY= 1.9811 XXXZ= -0.0045 YYYX= -0.4224 YYYZ= -0.0018 ZZZX= -0.0039 ZZZY= 0.0010 XXYY= -31.0715 XXZZ= -25.4160 YYZZ= -11.2425 XXYZ= 0.0022 YYXZ= 0.0023 ZZXY= 1.2298 N-N= 6.950083143882D+01 E-N=-4.981808554688D+02 KE= 1.524234108658D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.150694 29.029267 2 O -10.281873 15.884020 3 O -10.198428 15.881321 4 O -1.046368 2.685452 5 O -0.753923 1.463968 6 O -0.580660 1.515634 7 O -0.476789 1.478442 8 O -0.444372 1.074161 9 O -0.433555 1.947517 10 O -0.398268 1.321452 11 O -0.364039 1.738814 12 O -0.255011 2.191657 13 V -0.022218 1.895189 14 V 0.107217 0.982399 15 V 0.130953 1.129764 16 V 0.152356 1.043006 17 V 0.154253 0.916116 18 V 0.254222 1.525330 19 V 0.279160 1.544041 20 V 0.523170 1.924602 21 V 0.532987 2.123777 22 V 0.580939 1.828684 23 V 0.588688 1.762102 24 V 0.663311 2.630520 25 V 0.694087 2.921834 26 V 0.738389 2.107091 27 V 0.827316 2.452134 28 V 0.834403 2.709009 29 V 0.868514 2.287444 30 V 0.898373 2.363327 31 V 0.910713 2.507768 32 V 0.985752 3.437030 33 V 1.077408 3.082302 34 V 1.247020 2.146067 35 V 1.295480 2.377253 36 V 1.441263 2.697416 37 V 1.462784 2.612446 38 V 1.593939 2.621605 39 V 1.710651 2.771427 40 V 1.767195 3.044007 41 V 1.784183 3.088553 42 V 1.902385 2.942675 43 V 1.978820 3.303922 44 V 2.011623 2.878814 45 V 2.019191 3.376878 46 V 2.056925 3.111152 47 V 2.091504 3.403374 48 V 2.238349 3.250584 49 V 2.281323 3.251262 50 V 2.340305 3.626675 51 V 2.523034 3.567150 52 V 2.574888 3.692689 53 V 2.628312 3.733079 54 V 2.668401 4.040036 55 V 2.815870 4.082836 56 V 2.858928 3.921506 57 V 2.945391 4.484970 58 V 2.973901 4.883600 59 V 3.176254 4.838240 60 V 3.390160 5.043290 61 V 3.400729 5.053096 62 V 3.434221 5.178665 63 V 3.855500 10.377097 64 V 4.171522 9.948723 65 V 4.526016 10.063264 Total kinetic energy from orbitals= 1.524234108658D+02 Exact polarizability: 29.202 1.763 25.409 -0.001 0.000 17.594 Approx polarizability: 42.573 7.710 35.328 -0.002 0.002 23.841 ******************************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 Analyzing the SCF density Job title: Optimisation of ethanal 3 Storage needed: 13019 in NPA, 17159 in NBO ( 268435141 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99956 -10.16461 2 C 1 S Val( 2S) 0.94917 -0.23094 3 C 1 S Ryd( 3S) 0.00678 1.09870 4 C 1 S Ryd( 4S) 0.00011 3.77365 5 C 1 px Val( 2p) 0.85057 -0.00891 6 C 1 px Ryd( 3p) 0.01176 0.58806 7 C 1 py Val( 2p) 1.04646 -0.04871 8 C 1 py Ryd( 3p) 0.00480 0.76385 9 C 1 pz Val( 2p) 0.71362 -0.12595 10 C 1 pz Ryd( 3p) 0.00160 0.54064 11 C 1 dxy Ryd( 3d) 0.00134 2.45223 12 C 1 dxz Ryd( 3d) 0.00110 2.13430 13 C 1 dyz Ryd( 3d) 0.00037 1.98991 14 C 1 dx2y2 Ryd( 3d) 0.00289 2.70542 15 C 1 dz2 Ryd( 3d) 0.00029 2.30038 16 O 2 S Cor( 1S) 1.99981 -18.88964 17 O 2 S Val( 2S) 1.70557 -0.89984 18 O 2 S Ryd( 3S) 0.00112 1.58583 19 O 2 S Ryd( 4S) 0.00002 3.49744 20 O 2 px Val( 2p) 1.68748 -0.29505 21 O 2 px Ryd( 3p) 0.00138 1.15627 22 O 2 py Val( 2p) 1.78960 -0.27749 23 O 2 py Ryd( 3p) 0.00269 1.12189 24 O 2 pz Val( 2p) 1.31802 -0.24578 25 O 2 pz Ryd( 3p) 0.00022 0.98055 26 O 2 dxy Ryd( 3d) 0.00492 2.29702 27 O 2 dxz Ryd( 3d) 0.00311 1.82590 28 O 2 dyz Ryd( 3d) 0.00140 1.81783 29 O 2 dx2y2 Ryd( 3d) 0.00427 2.03338 30 O 2 dz2 Ryd( 3d) 0.00145 1.98894 31 H 3 S Val( 1S) 0.85619 0.01629 32 H 3 S Ryd( 2S) 0.00397 0.61922 33 H 3 px Ryd( 2p) 0.00008 2.45739 34 H 3 py Ryd( 2p) 0.00054 2.96126 35 H 3 pz Ryd( 2p) 0.00004 2.19754 36 C 4 S Cor( 1S) 1.99942 -10.07215 37 C 4 S Val( 2S) 1.14797 -0.29673 38 C 4 S Ryd( 3S) 0.00027 1.21977 39 C 4 S Ryd( 4S) 0.00001 4.30508 40 C 4 px Val( 2p) 1.14066 -0.10873 41 C 4 px Ryd( 3p) 0.00123 0.53665 42 C 4 py Val( 2p) 1.25341 -0.10475 43 C 4 py Ryd( 3p) 0.00139 0.62545 44 C 4 pz Val( 2p) 1.24674 -0.10861 45 C 4 pz Ryd( 3p) 0.00011 0.59813 46 C 4 dxy Ryd( 3d) 0.00049 2.16945 47 C 4 dxz Ryd( 3d) 0.00050 2.31794 48 C 4 dyz Ryd( 3d) 0.00043 2.16599 49 C 4 dx2y2 Ryd( 3d) 0.00069 2.43028 50 C 4 dz2 Ryd( 3d) 0.00052 2.33656 51 H 5 S Val( 1S) 0.74228 0.08255 52 H 5 S Ryd( 2S) 0.00212 0.63209 53 H 5 px Ryd( 2p) 0.00007 2.28693 54 H 5 py Ryd( 2p) 0.00034 3.00464 55 H 5 pz Ryd( 2p) 0.00006 2.29658 56 H 6 S Val( 1S) 0.74302 0.05998 57 H 6 S Ryd( 2S) 0.00090 0.63043 58 H 6 px Ryd( 2p) 0.00018 2.44643 59 H 6 py Ryd( 2p) 0.00009 2.37683 60 H 6 pz Ryd( 2p) 0.00026 2.75025 61 H 7 S Val( 1S) 0.74307 0.05998 62 H 7 S Ryd( 2S) 0.00090 0.63046 63 H 7 px Ryd( 2p) 0.00018 2.44668 64 H 7 py Ryd( 2p) 0.00009 2.37741 65 H 7 pz Ryd( 2p) 0.00026 2.74952 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.40958 1.99956 3.55983 0.03103 5.59042 O 2 -0.52107 1.99981 6.50068 0.02059 8.52107 H 3 0.13918 0.00000 0.85619 0.00463 0.86082 C 4 -0.79385 1.99942 4.78878 0.00566 6.79385 H 5 0.25513 0.00000 0.74228 0.00259 0.74487 H 6 0.25554 0.00000 0.74302 0.00144 0.74446 H 7 0.25549 0.00000 0.74307 0.00144 0.74451 ======================================================================= * Total * 0.00000 5.99879 17.93385 0.06737 24.00000 Natural Population -------------------------------------------------------- Core 5.99879 ( 99.9798% of 6) Valence 17.93385 ( 99.6325% of 18) Natural Minimal Basis 23.93263 ( 99.7193% of 24) Natural Rydberg Basis 0.06737 ( 0.2807% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 2.61)3S( 0.01)3p( 0.02)3d( 0.01) O 2 [core]2S( 1.71)2p( 4.80)3d( 0.02) H 3 1S( 0.86) C 4 [core]2S( 1.15)2p( 3.64) H 5 1S( 0.74) H 6 1S( 0.74) H 7 1S( 0.74) 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 23.33221 0.66779 3 8 0 1 2 1 0.07 2(2) 1.90 23.33221 0.66779 3 8 0 1 2 1 0.07 3(1) 1.80 23.77845 0.22155 3 7 0 2 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99878 ( 99.980% of 6) Valence Lewis 17.77967 ( 98.776% of 18) ================== ============================ Total Lewis 23.77845 ( 99.077% of 24) ----------------------------------------------------- Valence non-Lewis 0.18652 ( 0.777% of 24) Rydberg non-Lewis 0.03503 ( 0.146% of 24) ================== ============================ Total non-Lewis 0.22155 ( 0.923% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99829) BD ( 1) C 1 - O 2 ( 33.78%) 0.5812* C 1 s( 31.45%)p 2.18( 68.42%)d 0.00( 0.13%) 0.0000 -0.5573 0.0620 0.0038 0.6794 0.0705 0.4653 0.0352 0.0001 0.0000 -0.0305 0.0000 0.0000 -0.0128 0.0135 ( 66.22%) 0.8138* O 2 s( 42.08%)p 1.37( 57.52%)d 0.01( 0.40%) 0.0000 -0.6483 0.0225 0.0005 -0.6251 0.0094 -0.4293 0.0080 0.0000 0.0000 -0.0522 0.0000 0.0000 -0.0218 0.0286 2. (1.99180) BD ( 2) C 1 - O 2 ( 34.39%) 0.5864* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9984 -0.0404 0.0000 -0.0330 -0.0232 0.0000 0.0000 ( 65.61%) 0.8100* O 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9982 -0.0106 0.0000 0.0486 0.0323 0.0000 0.0000 3. (1.98983) BD ( 1) C 1 - H 3 ( 58.87%) 0.7673* C 1 s( 31.63%)p 2.16( 68.30%)d 0.00( 0.07%) -0.0001 0.5615 0.0326 0.0016 -0.1016 -0.0146 0.8198 -0.0198 -0.0001 0.0000 -0.0017 0.0000 0.0000 -0.0239 -0.0091 ( 41.13%) 0.6413* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0139 0.0030 -0.0235 0.0000 4. (1.99571) BD ( 1) C 1 - C 4 ( 47.72%) 0.6908* C 1 s( 37.07%)p 1.70( 62.88%)d 0.00( 0.05%) 0.0001 0.6088 0.0025 0.0001 0.7224 0.0058 -0.3271 0.0010 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0156 -0.0075 ( 52.28%) 0.7230* C 4 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.05%) 0.0002 0.5167 -0.0102 -0.0001 -0.7988 -0.0100 0.3069 0.0069 -0.0001 0.0000 -0.0146 0.0000 0.0000 0.0144 -0.0101 5. (1.99041) BD ( 1) C 4 - H 5 ( 62.92%) 0.7932* C 4 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) 0.0000 -0.5051 -0.0023 -0.0001 0.0051 -0.0107 0.8627 -0.0059 -0.0008 0.0000 -0.0015 0.0000 0.0000 0.0174 0.0103 ( 37.08%) 0.6089* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0008 -0.0213 0.0000 6. (1.97226) BD ( 1) C 4 - H 6 ( 62.50%) 0.7905* C 4 s( 23.90%)p 3.18( 76.05%)d 0.00( 0.05%) -0.0001 0.4889 0.0025 -0.0001 0.4245 0.0072 0.2829 -0.0102 -0.7072 0.0031 0.0068 -0.0121 -0.0131 0.0014 0.0103 ( 37.50%) 0.6124* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0119 -0.0058 0.0171 7. (1.97228) BD ( 1) C 4 - H 7 ( 62.49%) 0.7905* C 4 s( 23.89%)p 3.18( 76.06%)d 0.00( 0.05%) -0.0001 0.4888 0.0025 -0.0001 0.4248 0.0072 0.2842 -0.0102 0.7065 -0.0031 0.0068 0.0121 0.0131 0.0013 0.0103 ( 37.51%) 0.6124* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0119 -0.0059 -0.0171 8. (1.99956) CR ( 1) C 1 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 9. (1.99981) CR ( 1) O 2 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 10. (1.99942) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98298) LP ( 1) O 2 s( 57.92%)p 0.73( 42.03%)d 0.00( 0.05%) -0.0004 0.7610 0.0127 0.0002 -0.5370 -0.0005 -0.3632 -0.0006 0.0000 0.0000 -0.0171 0.0000 0.0000 -0.0072 0.0133 12. (1.88610) LP ( 2) O 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0035 0.0036 -0.0004 0.5630 0.0073 -0.8250 -0.0105 0.0001 0.0000 -0.0180 0.0000 0.0000 0.0433 -0.0004 13. (0.01279) RY*( 1) C 1 s( 17.77%)p 4.59( 81.52%)d 0.04( 0.72%) 0.0000 0.0536 0.4144 -0.0559 -0.0712 0.7874 -0.0352 0.4345 0.0000 0.0000 0.0109 0.0000 0.0000 0.0822 -0.0168 14. (0.00399) RY*( 2) C 1 s( 23.02%)p 0.41( 9.51%)d 2.93( 67.47%) 0.0000 0.0004 0.4784 0.0354 0.0034 -0.2621 -0.0418 0.1571 0.0000 -0.0002 0.2946 -0.0001 -0.0001 -0.7665 -0.0206 15. (0.00145) RY*( 3) C 1 s( 0.00%)p 1.00( 58.26%)d 0.72( 41.74%) 0.0000 0.0000 0.0006 0.0000 0.0000 0.0006 -0.0001 -0.0015 0.0536 0.7614 -0.0005 0.6428 0.0645 -0.0007 -0.0002 16. (0.00134) RY*( 4) C 1 s( 9.44%)p 7.44( 70.22%)d 2.15( 20.33%) 0.0000 -0.0027 0.3025 0.0539 -0.0190 0.3006 -0.0337 -0.7813 -0.0001 -0.0012 -0.3928 -0.0014 -0.0003 -0.2201 -0.0247 17. (0.00010) RY*( 5) C 1 s( 37.80%)p 0.58( 21.85%)d 1.07( 40.35%) 18. (0.00009) RY*( 6) C 1 s( 61.69%)p 0.09( 5.55%)d 0.53( 32.76%) 19. (0.00002) RY*( 7) C 1 s( 20.02%)p 0.45( 9.06%)d 3.54( 70.92%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 21. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 41.61%)d 1.40( 58.39%) 22. (0.00000) RY*(10) C 1 s( 30.11%)p 0.09( 2.68%)d 2.23( 67.21%) 23. (0.00343) RY*( 1) O 2 s( 0.29%)p99.99( 99.54%)d 0.61( 0.18%) 0.0000 -0.0002 0.0474 -0.0252 -0.0065 0.5579 0.0130 -0.8270 0.0000 0.0000 -0.0381 0.0000 0.0000 0.0172 0.0018 24. (0.00034) RY*( 2) O 2 s( 29.76%)p 1.45( 43.27%)d 0.91( 26.97%) 0.0000 0.0208 0.5365 -0.0966 0.0403 0.5178 0.0325 0.4023 0.0000 0.0002 -0.4687 0.0001 0.0000 -0.1368 0.1769 25. (0.00010) RY*( 3) O 2 s( 0.00%)p 1.00( 96.89%)d 0.03( 3.11%) 26. (0.00005) RY*( 4) O 2 s( 48.79%)p 0.02( 0.84%)d 1.03( 50.37%) 27. (0.00001) RY*( 5) O 2 s( 29.31%)p 1.89( 55.47%)d 0.52( 15.22%) 28. (0.00001) RY*( 6) O 2 s( 74.04%)p 0.00( 0.28%)d 0.35( 25.68%) 29. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 1.26%)d78.59( 98.74%) 30. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 2.19%)d44.59( 97.81%) 31. (0.00000) RY*( 9) O 2 s( 11.99%)p 0.10( 1.20%)d 7.24( 86.81%) 32. (0.00000) RY*(10) O 2 s( 5.82%)p 0.01( 0.08%)d16.17( 94.10%) 33. (0.00415) RY*( 1) H 3 s( 99.54%)p 0.00( 0.46%) -0.0127 0.9976 -0.0524 0.0434 0.0000 34. (0.00006) RY*( 2) H 3 s( 0.35%)p99.99( 99.65%) 35. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 36. (0.00002) RY*( 4) H 3 s( 0.17%)p99.99( 99.83%) 37. (0.00173) RY*( 1) C 4 s( 1.33%)p68.15( 90.69%)d 6.00( 7.98%) 0.0000 -0.0020 0.1153 -0.0031 0.0009 0.6343 0.0164 0.7101 0.0000 0.0000 -0.1665 0.0000 -0.0001 -0.2270 -0.0232 38. (0.00051) RY*( 2) C 4 s( 23.44%)p 3.13( 73.35%)d 0.14( 3.21%) 0.0000 -0.0056 0.4829 -0.0349 -0.0188 0.5793 0.0002 -0.6305 0.0000 -0.0001 -0.1777 -0.0003 0.0000 0.0226 0.0002 39. (0.00025) RY*( 3) C 4 s( 0.00%)p 1.00( 34.66%)d 1.88( 65.34%) 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0163 -0.5885 -0.0002 0.8083 -0.0074 0.0000 -0.0004 40. (0.00010) RY*( 4) C 4 s( 27.42%)p 0.84( 23.02%)d 1.81( 49.56%) 41. (0.00000) RY*( 5) C 4 s( 0.00%)p 1.00( 65.36%)d 0.53( 34.64%) 42. (0.00001) RY*( 6) C 4 s( 48.84%)p 0.13( 6.59%)d 0.91( 44.56%) 43. (0.00001) RY*( 7) C 4 s( 98.78%)p 0.01( 0.69%)d 0.01( 0.53%) 44. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 45. (0.00000) RY*( 9) C 4 s( 0.04%)p99.99( 5.51%)d99.99( 94.45%) 46. (0.00001) RY*(10) C 4 s( 0.14%)p 2.02( 0.28%)d99.99( 99.58%) 47. (0.00213) RY*( 1) H 5 s( 99.80%)p 0.00( 0.20%) -0.0026 0.9990 -0.0446 -0.0019 0.0000 48. (0.00007) RY*( 2) H 5 s( 0.20%)p99.99( 99.80%) 49. (0.00006) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 50. (0.00000) RY*( 4) H 5 s( 0.05%)p99.99( 99.95%) 51. (0.00092) RY*( 1) H 6 s( 97.80%)p 0.02( 2.20%) -0.0011 0.9889 -0.1297 0.0544 -0.0470 52. (0.00010) RY*( 2) H 6 s( 1.26%)p78.22( 98.74%) 53. (0.00007) RY*( 3) H 6 s( 0.92%)p99.99( 99.08%) 54. (0.00000) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 55. (0.00092) RY*( 1) H 7 s( 97.80%)p 0.02( 2.20%) -0.0011 0.9889 -0.1297 0.0546 0.0470 56. (0.00010) RY*( 2) H 7 s( 1.27%)p77.98( 98.73%) 57. (0.00007) RY*( 3) H 7 s( 0.92%)p99.99( 99.08%) 58. (0.00000) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 59. (0.00682) BD*( 1) C 1 - O 2 ( 66.22%) 0.8138* C 1 s( 31.45%)p 2.18( 68.42%)d 0.00( 0.13%) 0.0000 -0.5573 0.0620 0.0038 0.6794 0.0705 0.4653 0.0352 0.0001 0.0000 -0.0305 0.0000 0.0000 -0.0128 0.0135 ( 33.78%) -0.5812* O 2 s( 42.08%)p 1.37( 57.52%)d 0.01( 0.40%) 0.0000 -0.6483 0.0225 0.0005 -0.6251 0.0094 -0.4293 0.0080 0.0000 0.0000 -0.0522 0.0000 0.0000 -0.0218 0.0286 60. (0.04609) BD*( 2) C 1 - O 2 ( 65.61%) 0.8100* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9984 -0.0404 0.0000 -0.0330 -0.0232 0.0000 0.0000 ( 34.39%) -0.5864* O 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9982 -0.0106 0.0000 0.0486 0.0323 0.0000 0.0000 61. (0.06469) BD*( 1) C 1 - H 3 ( 41.13%) 0.6413* C 1 s( 31.63%)p 2.16( 68.30%)d 0.00( 0.07%) 0.0001 -0.5615 -0.0326 -0.0016 0.1016 0.0146 -0.8198 0.0198 0.0001 0.0000 0.0017 0.0000 0.0000 0.0239 0.0091 ( 58.87%) -0.7673* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0139 -0.0030 0.0235 0.0000 62. (0.04973) BD*( 1) C 1 - C 4 ( 52.28%) 0.7230* C 1 s( 37.07%)p 1.70( 62.88%)d 0.00( 0.05%) 0.0001 0.6088 0.0025 0.0001 0.7224 0.0058 -0.3271 0.0010 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0156 -0.0075 ( 47.72%) -0.6908* C 4 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.05%) 0.0002 0.5167 -0.0102 -0.0001 -0.7988 -0.0100 0.3069 0.0069 -0.0001 0.0000 -0.0146 0.0000 0.0000 0.0144 -0.0101 63. (0.00733) BD*( 1) C 4 - H 5 ( 37.08%) 0.6089* C 4 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) 0.0000 0.5051 0.0023 0.0001 -0.0051 0.0107 -0.8627 0.0059 0.0008 0.0000 0.0015 0.0000 0.0000 -0.0174 -0.0103 ( 62.92%) -0.7932* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0008 0.0213 0.0000 64. (0.00593) BD*( 1) C 4 - H 6 ( 37.50%) 0.6124* C 4 s( 23.90%)p 3.18( 76.05%)d 0.00( 0.05%) 0.0001 -0.4889 -0.0025 0.0001 -0.4245 -0.0072 -0.2829 0.0102 0.7072 -0.0031 -0.0068 0.0121 0.0131 -0.0014 -0.0103 ( 62.50%) -0.7905* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0119 0.0058 -0.0171 65. (0.00593) BD*( 1) C 4 - H 7 ( 37.51%) 0.6124* C 4 s( 23.89%)p 3.18( 76.06%)d 0.00( 0.05%) 0.0001 -0.4888 -0.0025 0.0001 -0.4248 -0.0072 -0.2842 0.0102 -0.7065 0.0031 -0.0068 -0.0121 -0.0131 -0.0013 -0.0103 ( 62.49%) -0.7905* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0119 0.0059 0.0171 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 ======================================================================================== 2. BD ( 2) C 1 - O 2 90.0 214.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - H 3 90.0 93.4 90.0 98.3 4.9 -- -- -- 4. BD ( 1) C 1 - C 4 90.0 338.6 90.0 335.9 2.8 -- -- -- 5. BD ( 1) C 4 - H 5 89.9 269.2 89.9 270.4 1.2 -- -- -- 6. BD ( 1) C 4 - H 6 143.3 34.1 144.1 32.3 1.3 -- -- -- 7. BD ( 1) C 4 - H 7 36.7 34.3 36.0 32.4 1.3 -- -- -- 11. LP ( 1) O 2 -- -- 90.0 214.1 -- -- -- -- 12. LP ( 2) O 2 -- -- 90.0 304.3 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 13. RY*( 1) C 1 1.30 1.74 0.043 2. BD ( 2) C 1 - O 2 / 64. BD*( 1) C 4 - H 6 1.53 0.81 0.031 2. BD ( 2) C 1 - O 2 / 65. BD*( 1) C 4 - H 7 1.53 0.81 0.031 3. BD ( 1) C 1 - H 3 / 23. RY*( 1) O 2 1.69 1.68 0.048 3. BD ( 1) C 1 - H 3 / 37. RY*( 1) C 4 0.91 1.31 0.031 3. BD ( 1) C 1 - H 3 / 63. BD*( 1) C 4 - H 5 2.34 1.00 0.043 4. BD ( 1) C 1 - C 4 / 23. RY*( 1) O 2 1.38 1.78 0.044 5. BD ( 1) C 4 - H 5 / 13. RY*( 1) C 1 0.62 1.18 0.024 5. BD ( 1) C 4 - H 5 / 59. BD*( 1) C 1 - O 2 0.75 1.13 0.026 5. BD ( 1) C 4 - H 5 / 61. BD*( 1) C 1 - H 3 2.78 0.92 0.046 6. BD ( 1) C 4 - H 6 / 15. RY*( 3) C 1 0.61 1.72 0.029 6. BD ( 1) C 4 - H 6 / 59. BD*( 1) C 1 - O 2 1.68 1.13 0.039 6. BD ( 1) C 4 - H 6 / 60. BD*( 2) C 1 - O 2 4.87 0.53 0.045 7. BD ( 1) C 4 - H 7 / 15. RY*( 3) C 1 0.60 1.72 0.029 7. BD ( 1) C 4 - H 7 / 59. BD*( 1) C 1 - O 2 1.69 1.13 0.039 7. BD ( 1) C 4 - H 7 / 60. BD*( 2) C 1 - O 2 4.86 0.53 0.045 8. CR ( 1) C 1 / 24. RY*( 2) O 2 0.54 11.69 0.071 8. CR ( 1) C 1 / 38. RY*( 2) C 4 1.06 10.95 0.096 9. CR ( 1) O 2 / 13. RY*( 1) C 1 5.33 19.55 0.289 11. LP ( 1) O 2 / 13. RY*( 1) C 1 12.74 1.36 0.118 11. LP ( 1) O 2 / 61. BD*( 1) C 1 - H 3 1.12 1.10 0.032 11. LP ( 1) O 2 / 62. BD*( 1) C 1 - C 4 1.46 1.08 0.036 12. LP ( 2) O 2 / 14. RY*( 2) C 1 2.06 2.39 0.064 12. LP ( 2) O 2 / 33. RY*( 1) H 3 0.56 0.88 0.020 12. LP ( 2) O 2 / 61. BD*( 1) C 1 - H 3 22.13 0.67 0.110 12. LP ( 2) O 2 / 62. BD*( 1) C 1 - C 4 19.85 0.66 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - O 2 1.99829 -1.07942 13(g) 2. BD ( 2) C 1 - O 2 1.99180 -0.38201 64(v),65(v) 3. BD ( 1) C 1 - H 3 1.98983 -0.54340 63(v),23(v),37(v) 4. BD ( 1) C 1 - C 4 1.99571 -0.65089 23(v) 5. BD ( 1) C 4 - H 5 1.99041 -0.51619 61(v),59(v),13(v) 6. BD ( 1) C 4 - H 6 1.97226 -0.51806 60(v),59(v),15(v) 7. BD ( 1) C 4 - H 7 1.97228 -0.51804 60(v),59(v),15(v) 8. CR ( 1) C 1 1.99956 -10.16466 38(v),24(v) 9. CR ( 1) O 2 1.99981 -18.89077 13(v) 10. CR ( 1) C 4 1.99942 -10.07213 11. LP ( 1) O 2 1.98298 -0.69358 13(v),62(v),61(v) 12. LP ( 2) O 2 1.88610 -0.26480 61(v),62(v),14(v),33(r) 13. RY*( 1) C 1 0.01279 0.66400 14. RY*( 2) C 1 0.00399 2.12226 15. RY*( 3) C 1 0.00145 1.19879 16. RY*( 4) C 1 0.00134 1.13158 17. RY*( 5) C 1 0.00010 2.40925 18. RY*( 6) C 1 0.00009 1.93027 19. RY*( 7) C 1 0.00002 2.83217 20. RY*( 8) C 1 0.00000 1.96823 21. RY*( 9) C 1 0.00000 1.49856 22. RY*( 10) C 1 0.00000 2.54586 23. RY*( 1) O 2 0.00343 1.13314 24. RY*( 2) O 2 0.00034 1.52292 25. RY*( 3) O 2 0.00010 1.00680 26. RY*( 4) O 2 0.00005 2.42058 27. RY*( 5) O 2 0.00001 1.31013 28. RY*( 6) O 2 0.00001 3.13134 29. RY*( 7) O 2 0.00000 1.82900 30. RY*( 8) O 2 0.00000 1.78936 31. RY*( 9) O 2 0.00000 2.16957 32. RY*( 10) O 2 0.00000 1.98971 33. RY*( 1) H 3 0.00415 0.61142 34. RY*( 2) H 3 0.00006 2.46328 35. RY*( 3) H 3 0.00004 2.19754 36. RY*( 4) H 3 0.00002 2.95159 37. RY*( 1) C 4 0.00173 0.76654 38. RY*( 2) C 4 0.00051 0.78294 39. RY*( 3) C 4 0.00025 1.73058 40. RY*( 4) C 4 0.00010 1.52283 41. RY*( 5) C 4 0.00000 1.17931 42. RY*( 6) C 4 0.00001 1.60649 43. RY*( 7) C 4 0.00001 4.27235 44. RY*( 8) C 4 0.00000 2.16706 45. RY*( 9) C 4 0.00000 2.32193 46. RY*( 10) C 4 0.00001 2.33687 47. RY*( 1) H 5 0.00213 0.63341 48. RY*( 2) H 5 0.00007 2.28621 49. RY*( 3) H 5 0.00006 2.29658 50. RY*( 4) H 5 0.00000 2.99811 51. RY*( 1) H 6 0.00092 0.66860 52. RY*( 2) H 6 0.00010 2.29430 53. RY*( 3) H 6 0.00007 2.26669 54. RY*( 4) H 6 0.00000 2.96958 55. RY*( 1) H 7 0.00092 0.66867 56. RY*( 2) H 7 0.00010 2.29428 57. RY*( 3) H 7 0.00007 2.26666 58. RY*( 4) H 7 0.00000 2.96970 59. BD*( 1) C 1 - O 2 0.00682 0.61059 60. BD*( 2) C 1 - O 2 0.04609 0.00867 61. BD*( 1) C 1 - H 3 0.06469 0.40617 62. BD*( 1) C 1 - C 4 0.04973 0.39122 63. BD*( 1) C 4 - H 5 0.00733 0.45346 64. BD*( 1) C 4 - H 6 0.00593 0.42941 65. BD*( 1) C 4 - H 7 0.00593 0.42944 ------------------------------- Total Lewis 23.77845 ( 99.0769%) Valence non-Lewis 0.18652 ( 0.7772%) Rydberg non-Lewis 0.03503 ( 0.1460%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 -0.0002 0.0002 7.4300 8.8824 17.9469 Low frequencies --- 158.0980 505.1905 776.0596 Diagonal vibrational polarizability: 2.8638221 1.6416776 0.4907502 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 158.0669 505.1904 776.0596 Red. masses -- 1.2396 2.5230 1.1231 Frc consts -- 0.0182 0.3794 0.3985 IR Inten -- 0.2760 12.9666 0.6993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 -0.02 0.21 0.00 0.00 0.00 -0.06 2 8 0.00 0.00 0.08 0.20 -0.10 0.00 0.00 0.00 0.03 3 1 0.00 0.00 -0.32 -0.23 0.18 0.00 0.00 0.00 0.62 4 6 0.00 0.00 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.43 -0.76 -0.02 0.00 0.00 0.00 0.27 6 1 0.28 0.39 0.34 0.01 -0.33 -0.02 0.46 -0.20 0.14 7 1 -0.28 -0.39 0.34 0.01 -0.33 0.02 -0.46 0.20 0.14 4 5 6 A A A Frequencies -- 888.8421 1129.2340 1138.7864 Red. masses -- 2.1522 2.0880 1.7678 Frc consts -- 1.0018 1.5688 1.3507 IR Inten -- 8.3299 24.9446 1.3252 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.08 0.00 -0.14 0.20 0.00 0.00 0.00 0.22 2 8 0.10 0.03 0.00 0.05 -0.03 0.00 0.00 0.00 -0.05 3 1 0.40 -0.06 0.00 -0.11 0.21 0.00 0.00 0.00 -0.70 4 6 -0.25 -0.02 0.00 0.02 -0.19 0.00 0.00 0.00 -0.14 5 1 0.24 -0.01 0.00 0.82 -0.20 0.00 0.00 0.00 0.29 6 1 -0.44 0.38 0.05 -0.05 0.23 0.12 0.41 -0.06 0.10 7 1 -0.44 0.38 -0.05 -0.05 0.23 -0.12 -0.41 0.06 0.10 7 8 9 A A A Frequencies -- 1387.6389 1438.1144 1473.5311 Red. masses -- 1.2625 1.2038 1.0559 Frc consts -- 1.4323 1.4669 1.3509 IR Inten -- 19.4040 11.7216 15.9959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.06 -0.06 0.00 -0.01 -0.01 0.00 2 8 0.01 0.01 0.00 0.03 0.07 0.00 0.03 0.02 0.00 3 1 -0.25 0.00 0.00 -0.94 -0.15 0.00 -0.13 -0.01 0.00 4 6 0.14 -0.06 0.00 -0.05 -0.02 0.00 -0.01 0.05 0.00 5 1 -0.45 -0.05 0.00 0.10 -0.02 0.00 0.45 0.03 0.00 6 1 -0.48 0.26 -0.23 0.11 0.05 0.13 -0.28 -0.43 -0.35 7 1 -0.48 0.26 0.23 0.11 0.05 -0.13 -0.28 -0.43 0.36 10 11 12 A A A Frequencies -- 1484.9310 1840.9500 2884.3276 Red. masses -- 1.0474 9.1521 1.0835 Frc consts -- 1.3608 18.2749 5.3110 IR Inten -- 9.0446 156.1598 134.0133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.59 0.34 0.00 0.01 -0.08 0.00 2 8 0.00 0.00 0.00 -0.38 -0.25 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.08 -0.39 0.22 0.00 -0.08 0.99 0.00 4 6 0.00 0.00 -0.05 -0.05 -0.02 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.72 0.25 0.00 0.00 0.00 -0.01 0.00 6 1 -0.16 0.45 0.06 -0.16 -0.02 -0.08 -0.01 -0.02 0.03 7 1 0.16 -0.45 0.05 -0.16 -0.02 0.08 -0.01 -0.02 -0.03 13 14 15 A A A Frequencies -- 3037.2810 3097.4082 3161.5326 Red. masses -- 1.0374 1.0990 1.1028 Frc consts -- 5.6386 6.2124 6.4945 IR Inten -- 2.2389 8.6718 9.6812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 0.05 0.00 0.00 0.00 0.00 0.09 0.02 0.09 0.00 5 1 0.01 0.40 0.00 0.00 0.00 0.02 -0.01 -0.92 0.00 6 1 -0.31 -0.21 0.53 0.36 0.24 -0.56 -0.13 -0.08 0.23 7 1 -0.31 -0.21 -0.52 -0.36 -0.24 -0.56 -0.13 -0.08 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 44.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 31.73216 178.93458 199.52487 X 0.99967 -0.02561 0.00000 Y 0.02561 0.99967 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.72953 0.48405 0.43410 Rotational constants (GHZ): 56.87421 10.08604 9.04519 Zero-point vibrational energy 145955.7 (Joules/Mol) 34.88426 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 227.42 726.86 1116.58 1278.84 1624.71 (Kelvin) 1638.46 1996.50 2069.12 2120.08 2136.48 2648.71 4149.90 4369.96 4456.47 4548.73 Zero-point correction= 0.055592 (Hartree/Particle) Thermal correction to Energy= 0.059485 Thermal correction to Enthalpy= 0.060430 Thermal correction to Gibbs Free Energy= 0.030644 Sum of electronic and zero-point Energies= -153.780137 Sum of electronic and thermal Energies= -153.776243 Sum of electronic and thermal Enthalpies= -153.775299 Sum of electronic and thermal Free Energies= -153.805084 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.328 11.191 62.690 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.654 Vibrational 35.550 5.230 3.763 Vibration 1 0.621 1.894 2.573 Vibration 2 0.860 1.239 0.645 Q Log10(Q) Ln(Q) Total Bot 0.803266D-14 -14.095140 -32.455260 Total V=0 0.298654D+12 11.475168 26.422552 Vib (Bot) 0.580625D-25 -25.236104 -58.108278 Vib (Bot) 1 0.127974D+01 0.107123 0.246660 Vib (Bot) 2 0.323827D+00 -0.489686 -1.127545 Vib (V=0) 0.215876D+01 0.334204 0.769534 Vib (V=0) 1 0.187395D+01 0.272758 0.628050 Vib (V=0) 2 0.109570D+01 0.039694 0.091398 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060022 16.256302 Rotational 0.120487D+05 4.080942 9.396716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320584 0.000075477 0.000079841 2 8 0.000139895 0.000003141 -0.000065602 3 1 0.000054369 0.000016321 -0.000024581 4 6 0.000007282 -0.000007687 0.000026201 5 1 -0.000015120 -0.000054246 0.000038528 6 1 0.000112868 -0.000018532 0.000027040 7 1 0.000021289 -0.000014474 -0.000081426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320584 RMS 0.000089740 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152378 RMS 0.000063634 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00128 0.04471 0.05445 0.05629 0.11016 Eigenvalues --- 0.12246 0.13147 0.15948 0.22492 0.28659 Eigenvalues --- 0.29840 0.33450 0.34043 0.35146 0.88980 Angle between quadratic step and forces= 64.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052136 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28764 0.00015 0.00000 0.00025 0.00025 2.28789 R2 2.10604 -0.00005 0.00000 -0.00020 -0.00020 2.10584 R3 2.84881 -0.00015 0.00000 -0.00054 -0.00054 2.84827 R4 2.06235 -0.00007 0.00000 -0.00019 -0.00019 2.06216 R5 2.07322 -0.00011 0.00000 -0.00032 -0.00032 2.07291 R6 2.07316 -0.00008 0.00000 -0.00025 -0.00025 2.07291 A1 2.10490 -0.00001 0.00000 -0.00027 -0.00027 2.10463 A2 2.17567 -0.00005 0.00000 -0.00031 -0.00031 2.17536 A3 2.00262 0.00007 0.00000 0.00058 0.00058 2.00319 A4 1.92880 -0.00002 0.00000 -0.00029 -0.00029 1.92851 A5 1.91588 -0.00006 0.00000 -0.00028 -0.00028 1.91560 A6 1.91534 0.00002 0.00000 0.00026 0.00026 1.91560 A7 1.92076 0.00003 0.00000 0.00016 0.00016 1.92092 A8 1.92098 0.00000 0.00000 -0.00006 -0.00006 1.92092 A9 1.86092 0.00003 0.00000 0.00024 0.00024 1.86116 D1 -0.00106 0.00002 0.00000 0.00106 0.00106 0.00000 D2 2.12069 0.00000 0.00000 0.00088 0.00088 2.12157 D3 -2.12272 0.00001 0.00000 0.00116 0.00116 -2.12157 D4 3.14084 0.00000 0.00000 0.00075 0.00075 -3.14159 D5 -1.02059 -0.00002 0.00000 0.00057 0.00057 -1.02003 D6 1.01918 0.00000 0.00000 0.00085 0.00085 1.02003 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-1.577474D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2106 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.1145 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5075 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0913 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0971 -DE/DX = -0.0001 ! ! R6 R(4,7) 1.0971 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.6019 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.6567 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 114.7414 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 110.5123 -DE/DX = 0.0 ! ! A5 A(1,4,6) 109.7721 -DE/DX = -0.0001 ! ! A6 A(1,4,7) 109.741 -DE/DX = 0.0 ! ! A7 A(5,4,6) 110.0516 -DE/DX = 0.0 ! ! A8 A(5,4,7) 110.0642 -DE/DX = 0.0 ! ! A9 A(6,4,7) 106.6228 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0607 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 121.5065 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -121.6232 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0429 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -58.4757 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 58.3947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RB3LYP|6-31G(d,p)|C2H4O1|JD2615|26 -Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Optimisation of ethanal 3||0,1|C,-0.2579732263,0.332865 1701,0.0030562826|O,0.7892958863,0.1826264645,-0.5852692952|H,-0.68930 93047,-0.4936398631,0.6136928991|C,-1.0766870978,1.5985892177,-0.01359 69291|H,-0.5925872358,2.3591020772,-0.6286671241|H,-2.0812175784,1.385 7678901,-0.3999365571|H,-1.2064420133,1.9694798334,1.0106891838||Versi on=EM64W-G09RevD.01|State=1-A|HF=-153.8357282|RMSD=8.967e-010|RMSF=8.9 74e-005|ZeroPoint=0.0555916|Thermal=0.0594855|Dipole=-0.8980199,0.3054 969,0.4310109|DipoleDeriv=0.8986729,-0.2047559,-0.3835951,-0.3009255,0 .9150657,-0.1329639,-0.3436358,-0.192618,0.4375765,-0.8186027,0.153070 4,0.2600269,0.1290702,-0.5064843,0.006436,0.2700054,-0.008501,-0.46185 78,-0.0353937,-0.0682425,0.0769339,-0.0444662,-0.2045218,0.1302273,0.0 670225,0.1450016,-0.0589361,-0.1229282,0.1953756,0.0436101,0.2319877,- 0.2544932,-0.0061527,0.0282423,0.0167199,0.0533624,0.0325412,-0.049469 3,0.0467439,-0.0143335,-0.0191423,0.0478288,0.032248,0.069602,0.026110 7,-0.047602,-0.0290466,-0.0527062,-0.0377575,0.0307338,-0.0272552,-0.0 635159,0.0104589,0.0765094,0.0933125,0.0030683,0.0089864,0.0364248,0.0 38842,-0.0181204,0.0096335,-0.0406634,-0.072765|Polar=26.7652156,-2.61 80919,24.471821,-4.6102861,-1.2292035,20.9675911|PG=C01 [X(C2H4O1)]|NI mag=0||0.79841682,-0.07871036,0.50894306,-0.33306594,-0.07520364,0.447 81433,-0.60661553,0.07705677,0.30550685,0.66455099,0.07304744,-0.11407 920,-0.02435336,-0.09623434,0.08891081,0.30718573,-0.02684719,-0.24309 002,-0.35977385,0.03168528,0.23153926,-0.07669987,-0.04904156,0.029221 83,-0.02511939,-0.02249599,0.03760218,0.08926938,-0.04303949,-0.193507 31,0.08111247,-0.00840009,0.02004319,0.00536045,0.05571676,0.19204063, 0.02672672,0.08483692,-0.11416804,0.03175933,0.01411850,-0.00519482,-0 .06474638,-0.10503028,0.10600622,-0.10196159,0.03767961,-0.00611386,-0 .03125788,0.04076158,0.01835782,0.01275348,-0.00861348,0.00629675,0.53 305538,0.03727866,-0.18563280,0.01791972,0.02376440,0.00731319,-0.0072 1049,0.01465590,-0.01501129,0.00423050,0.05262741,0.51107723,-0.005942 76,0.01763945,-0.09025969,0.02541574,-0.01776149,0.01712398,-0.0033566 0,0.01867464,0.01145534,-0.03038024,-0.02931673,0.55031053,0.01023326, 0.01425954,-0.01295146,0.00099670,-0.00304048,-0.00027277,-0.00136219, 0.00368466,0.00085011,-0.10518647,-0.08771831,0.07078240,0.10752118,-0 .01738209,-0.02214436,0.01948196,-0.00033181,0.00584951,-0.00282345,0. 00404238,-0.00383819,0.00010909,-0.08488952,-0.18057269,0.10685013,0.0 9293990,0.19410341,0.00014307,-0.00013231,-0.00117012,-0.00139043,-0.0 0114611,-0.00013070,0.00070355,0.00033120,0.00190029,0.06960989,0.1086 0054,-0.13774873,-0.07624646,-0.11870186,0.14302996,-0.01832295,-0.006 09233,-0.00360412,0.00031701,0.00461716,-0.00006895,0.00140517,0.00133 623,0.00095569,-0.26568583,-0.05056834,-0.08859386,-0.01019239,-0.0009 1349,-0.00513527,0.28838177,0.02784231,0.01149970,0.01114065,0.0006229 2,-0.00526139,-0.00313389,-0.00305693,-0.00064132,-0.00169401,-0.04613 658,-0.05716075,-0.01190856,-0.01899769,-0.00332524,-0.01030315,0.0512 3903,0.05718390,0.00305504,-0.00142881,-0.00120359,0.00011118,-0.00137 126,-0.00047124,0.00018819,0.00044644,-0.00005284,-0.08678263,-0.01402 808,-0.07484784,0.01769317,0.00180375,0.00777092,0.09468459,0.01975415 ,0.08004476,-0.00505014,0.00484832,0.02100671,-0.00287191,0.00334463,- 0.00303016,-0.00024658,-0.00068461,-0.00184223,-0.04171710,0.00996028, 0.03207532,-0.00201010,0.00653462,0.01231565,0.00409723,-0.01151305,-0 .02894955,0.04779860,0.00096352,-0.00507909,-0.03009781,0.00352214,-0. 00277611,0.00296929,0.00017944,0.00091430,0.00342927,0.00857097,-0.080 01288,-0.08417745,-0.00112762,0.00992756,0.02135169,0.00038174,-0.0022 9490,-0.00517619,-0.01249019,0.07932111,0.00189815,0.00113557,0.002077 12,-0.00162882,-0.00117156,0.00022354,0.00038721,-0.00089493,0.0000538 4,0.02901227,-0.08019546,-0.27603359,0.00014501,-0.00671962,-0.0136516 1,0.00176193,-0.00385519,-0.01124018,-0.03157575,0.09170119,0.29857087 ||0.00032058,-0.00007548,-0.00007984,-0.00013990,-0.00000314,0.0000656 0,-0.00005437,-0.00001632,0.00002458,-0.00000728,0.00000769,-0.0000262 0,0.00001512,0.00005425,-0.00003853,-0.00011287,0.00001853,-0.00002704 ,-0.00002129,0.00001447,0.00008143|||@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 15:07:09 2016.