Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6284. 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 17-Mar-2017 ****************************************** %chk=H:\All Things Lab\Gaussian\hhc_h4c2o_opt_pop.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; ------------------ epoxy optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.9779 -1.16099 0. C -3.22737 0.13898 0. H -4.51449 -1.47087 -0.91386 H -4.51449 -1.47087 0.91386 H -3.22759 0.75851 0.91394 H -3.22759 0.75851 -0.91394 O -2.47678 -1.16099 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5011 estimate D2E/DX2 ! ! R2 R(1,3) 1.1041 estimate D2E/DX2 ! ! R3 R(1,4) 1.1041 estimate D2E/DX2 ! ! R4 R(1,7) 1.5011 estimate D2E/DX2 ! ! R5 R(2,5) 1.1041 estimate D2E/DX2 ! ! R6 R(2,6) 1.1041 estimate D2E/DX2 ! ! R7 R(2,7) 1.5011 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.081 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.081 estimate D2E/DX2 ! ! A3 A(3,1,4) 111.7214 estimate D2E/DX2 ! ! A4 A(3,1,7) 119.0775 estimate D2E/DX2 ! ! A5 A(4,1,7) 119.0775 estimate D2E/DX2 ! ! A6 A(1,2,5) 119.0667 estimate D2E/DX2 ! ! A7 A(1,2,6) 119.0667 estimate D2E/DX2 ! ! A8 A(5,2,6) 111.7363 estimate D2E/DX2 ! ! A9 A(5,2,7) 119.0793 estimate D2E/DX2 ! ! A10 A(6,2,7) 119.0793 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 142.541 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0086 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0086 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -142.541 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 -3.977895 -1.160991 0.000000 2 6 0 -3.227365 0.138984 0.000000 3 1 0 -4.514491 -1.470866 -0.913858 4 1 0 -4.514491 -1.470866 0.913858 5 1 0 -3.227588 0.758512 0.913944 6 1 0 -3.227588 0.758512 -0.913944 7 8 0 -2.476780 -1.160991 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501076 0.000000 3 H 1.104126 2.254650 0.000000 4 H 1.104126 2.254650 1.827716 0.000000 5 H 2.254495 1.104133 3.157072 2.574149 0.000000 6 H 2.254495 1.104133 2.574149 3.157072 1.827888 7 O 1.501115 1.501104 2.254645 2.254645 2.254661 6 7 6 H 0.000000 7 O 2.254661 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2O),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.842005 0.000000 2 6 0 -0.680458 -0.495981 0.000000 3 1 0 -0.032842 1.460777 0.913858 4 1 0 -0.032842 1.460777 -0.913858 5 1 0 -1.199901 -0.833611 -0.913944 6 1 0 -1.199901 -0.833611 0.913944 7 8 0 0.818530 -0.416310 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8579285 21.4466432 12.9783872 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 22 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 72.5050262849 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 1.02D-02 NBF= 43 22 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 43 22 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3506197. 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) = -153.782942607 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0112 ********************************************************************** 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 -- -19.16673 -10.24816 -10.24790 -1.02913 -0.68478 Alpha occ. eigenvalues -- -0.62484 -0.49127 -0.47155 -0.38354 -0.38022 Alpha occ. eigenvalues -- -0.31097 -0.27109 Alpha virt. eigenvalues -- 0.07942 0.08319 0.11165 0.13504 0.13611 Alpha virt. eigenvalues -- 0.20904 0.26285 0.45198 0.53624 0.54817 Alpha virt. eigenvalues -- 0.56591 0.60387 0.66801 0.76481 0.80649 Alpha virt. eigenvalues -- 0.86993 0.87394 0.88101 0.95865 0.97982 Alpha virt. eigenvalues -- 1.00791 1.30644 1.38941 1.39506 1.49442 Alpha virt. eigenvalues -- 1.58515 1.70630 1.71858 1.78270 1.88095 Alpha virt. eigenvalues -- 1.93497 2.02812 2.06496 2.15376 2.17371 Alpha virt. eigenvalues -- 2.25542 2.26679 2.37144 2.46232 2.52156 Alpha virt. eigenvalues -- 2.63789 2.69884 2.70824 2.80460 2.85531 Alpha virt. eigenvalues -- 2.93692 3.15115 3.28938 3.31973 3.52486 Alpha virt. eigenvalues -- 3.73482 4.29395 4.48355 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16673 -10.24816 -10.24790 -1.02913 -0.68478 1 1 C 1S 0.00001 0.68923 0.71480 -0.08076 0.12425 2 2S 0.00012 0.03349 0.03512 0.15543 -0.25700 3 2PX 0.00017 0.00036 0.00006 0.03028 0.10450 4 2PY -0.00023 -0.00045 -0.00068 -0.11001 -0.01168 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00109 -0.00625 -0.01362 0.06358 -0.21877 7 3PX -0.00047 -0.00027 0.00120 -0.00435 0.02920 8 3PY 0.00043 -0.00028 0.00250 0.00217 -0.00595 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00017 -0.00648 -0.00642 -0.00492 0.01182 11 4YY 0.00026 -0.00631 -0.00585 0.01394 0.00097 12 4ZZ 0.00008 -0.00626 -0.00630 -0.01306 0.00160 13 4XY -0.00017 -0.00024 0.00013 -0.00947 -0.01484 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.71462 -0.68942 -0.08076 0.12425 17 2S 0.00012 0.03474 -0.03389 0.15544 -0.25701 18 2PX 0.00029 0.00060 -0.00056 0.10674 0.07100 19 2PY 0.00000 -0.00002 -0.00036 0.04033 -0.07759 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00109 -0.00674 0.01339 0.06358 -0.21879 22 3PX -0.00062 0.00001 0.00131 -0.00432 0.02201 23 3PY 0.00013 0.00029 0.00245 0.00224 -0.02011 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00640 0.00593 0.01520 0.01697 26 4YY 0.00007 -0.00684 0.00587 -0.00618 -0.00417 27 4ZZ 0.00008 -0.00648 0.00607 -0.01306 0.00160 28 4XY 0.00000 0.00003 -0.00035 0.00746 -0.01050 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 0.00006 -0.00029 -0.00004 0.02352 -0.09665 32 2S 0.00003 0.00152 0.00155 0.00012 -0.03344 33 3PX 0.00003 0.00000 -0.00006 0.00091 0.00155 34 3PY 0.00000 -0.00001 -0.00003 -0.00385 0.00371 35 3PZ 0.00003 0.00008 0.00015 -0.00299 0.00663 36 4 H 1S 0.00006 -0.00029 -0.00004 0.02352 -0.09665 37 2S 0.00003 0.00152 0.00155 0.00012 -0.03344 38 3PX 0.00003 0.00000 -0.00006 0.00091 0.00155 39 3PY 0.00000 -0.00001 -0.00003 -0.00385 0.00371 40 3PZ -0.00003 -0.00008 -0.00015 0.00299 -0.00663 41 5 H 1S 0.00006 -0.00029 0.00003 0.02352 -0.09667 42 2S 0.00002 0.00158 -0.00150 0.00012 -0.03345 43 3PX 0.00002 0.00001 0.00002 0.00365 -0.00209 44 3PY -0.00002 0.00001 -0.00007 0.00154 -0.00344 45 3PZ -0.00003 -0.00009 0.00014 0.00299 -0.00663 46 6 H 1S 0.00006 -0.00029 0.00003 0.02352 -0.09667 47 2S 0.00002 0.00158 -0.00150 0.00012 -0.03345 48 3PX 0.00002 0.00001 0.00002 0.00365 -0.00209 49 3PY -0.00002 0.00001 -0.00007 0.00154 -0.00344 50 3PZ 0.00003 0.00009 -0.00014 -0.00299 0.00663 51 7 O 1S 0.99291 -0.00007 0.00000 -0.18352 -0.12022 52 2S 0.02609 0.00007 0.00000 0.40814 0.26976 53 2PX -0.00091 -0.00001 -0.00009 -0.12079 0.07527 54 2PY 0.00046 0.00001 -0.00018 0.06143 -0.03828 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.01012 0.00138 0.00002 0.39715 0.37044 57 3PX -0.00014 0.00065 0.00052 -0.06446 0.02483 58 3PY 0.00007 -0.00035 0.00099 0.03278 -0.01263 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XX -0.00780 -0.00074 0.00025 0.01419 -0.01049 61 4YY -0.00771 -0.00030 -0.00026 0.00159 -0.00372 62 4ZZ -0.00762 0.00015 0.00000 -0.01133 -0.00439 63 4XY 0.00007 0.00034 0.00022 -0.00998 0.00536 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.62484 -0.49127 -0.47155 -0.38354 -0.38022 1 1 C 1S -0.12957 0.00000 -0.00151 -0.00082 0.00000 2 2S 0.27056 0.00000 -0.01421 -0.00525 0.00000 3 2PX 0.05873 0.00000 0.04436 0.18154 0.00000 4 2PY 0.11479 0.00000 0.32717 -0.18251 0.00000 5 2PZ 0.00000 0.31290 0.00000 0.00000 0.32468 6 3S 0.25661 0.00000 0.02326 0.06089 0.00000 7 3PX 0.01032 0.00000 0.02498 0.10162 0.00000 8 3PY 0.03558 0.00000 0.09694 -0.10176 0.00000 9 3PZ 0.00000 0.12392 0.00000 0.00000 0.12348 10 4XX -0.01062 0.00000 0.00252 0.01727 0.00000 11 4YY -0.00945 0.00000 -0.01890 -0.00111 0.00000 12 4ZZ 0.00088 0.00000 0.01324 -0.01148 0.00000 13 4XY -0.00906 0.00000 0.00013 -0.01410 0.00000 14 4XZ 0.00000 -0.00155 0.00000 0.00000 0.00338 15 4YZ 0.00000 -0.00269 0.00000 0.00000 0.02228 16 2 C 1S 0.12956 0.00000 -0.00153 0.00083 0.00000 17 2S -0.27055 0.00000 -0.01416 0.00523 0.00000 18 2PX 0.05816 0.00000 -0.23828 -0.25447 0.00000 19 2PY 0.11500 0.00000 -0.22855 0.03930 0.00000 20 2PZ 0.00000 0.31297 0.00000 0.00000 -0.32462 21 3S -0.25660 0.00000 0.02333 -0.06090 0.00000 22 3PX 0.02267 0.00000 -0.06363 -0.14211 0.00000 23 3PY 0.02928 0.00000 -0.07729 0.02223 0.00000 24 3PZ 0.00000 0.12393 0.00000 0.00000 -0.12345 25 4XX 0.00239 0.00000 -0.01157 -0.01689 0.00000 26 4YY 0.01769 0.00000 -0.00481 0.00073 0.00000 27 4ZZ -0.00088 0.00000 0.01324 0.01148 0.00000 28 4XY 0.00213 0.00000 -0.01174 0.01442 0.00000 29 4XZ 0.00000 0.00126 0.00000 0.00000 0.01602 30 4YZ 0.00000 0.00284 0.00000 0.00000 0.01585 31 3 H 1S 0.13133 0.13738 0.10112 -0.07476 0.19021 32 2S 0.05815 0.09482 0.08287 -0.06354 0.18135 33 3PX 0.00124 -0.00016 0.00071 0.00333 0.00046 34 3PY -0.00419 -0.00573 0.00130 -0.00152 -0.00492 35 3PZ -0.00890 -0.00309 -0.00565 0.00311 -0.00282 36 4 H 1S 0.13133 -0.13738 0.10112 -0.07476 -0.19021 37 2S 0.05815 -0.09482 0.08287 -0.06354 -0.18135 38 3PX 0.00124 0.00016 0.00071 0.00333 -0.00046 39 3PY -0.00419 0.00573 0.00130 -0.00152 0.00492 40 3PZ 0.00890 -0.00309 0.00565 -0.00311 -0.00282 41 5 H 1S -0.13130 -0.13743 0.10113 0.07475 0.19018 42 2S -0.05814 -0.09485 0.08288 0.06353 0.18132 43 3PX -0.00412 -0.00454 -0.00063 -0.00319 0.00425 44 3PY -0.00146 -0.00351 -0.00134 0.00179 0.00252 45 3PZ -0.00890 -0.00309 0.00565 0.00311 0.00282 46 6 H 1S -0.13130 0.13743 0.10113 0.07475 -0.19018 47 2S -0.05814 0.09485 0.08288 0.06353 -0.18132 48 3PX -0.00412 0.00454 -0.00063 -0.00319 -0.00425 49 3PY -0.00146 0.00351 -0.00134 0.00179 -0.00252 50 3PZ 0.00890 -0.00309 -0.00565 -0.00311 0.00282 51 7 O 1S 0.00000 0.00000 -0.06942 -0.00001 0.00000 52 2S 0.00000 0.00000 0.13588 0.00002 0.00000 53 2PX 0.06884 0.00000 0.29645 0.23273 0.00000 54 2PY 0.13534 0.00000 -0.15080 0.45749 0.00000 55 2PZ 0.00000 0.20889 0.00000 0.00000 0.00005 56 3S 0.00001 0.00000 0.28568 0.00005 0.00000 57 3PX 0.03495 0.00000 0.15533 0.13647 0.00000 58 3PY 0.06872 0.00000 -0.07901 0.26827 0.00000 59 3PZ 0.00000 0.11804 0.00000 0.00000 0.00003 60 4XX -0.01284 0.00000 -0.02470 -0.01896 0.00000 61 4YY 0.01284 0.00000 -0.00338 0.01895 0.00000 62 4ZZ 0.00000 0.00000 -0.00459 0.00000 0.00000 63 4XY -0.01081 0.00000 0.01689 -0.01595 0.00000 64 4XZ 0.00000 -0.01649 0.00000 0.00000 0.00321 65 4YZ 0.00000 0.00839 0.00000 0.00000 0.00632 11 12 13 14 15 O O V V V Eigenvalues -- -0.31097 -0.27109 0.07942 0.08319 0.11165 1 1 C 1S 0.00458 0.00000 -0.09627 -0.00481 -0.03753 2 2S -0.00100 0.00000 0.16200 0.04162 0.07451 3 2PX 0.36197 0.00000 0.13197 0.40186 -0.06887 4 2PY 0.11408 0.00000 -0.08023 -0.00651 0.25228 5 2PZ 0.00000 -0.09990 0.00000 0.00000 0.00000 6 3S -0.03536 0.00000 1.04258 -0.18230 0.84070 7 3PX 0.19504 0.00000 0.40496 0.69559 -0.25009 8 3PY 0.06204 0.00000 -0.09860 0.09551 0.76580 9 3PZ 0.00000 0.00784 0.00000 0.00000 0.00000 10 4XX -0.00940 0.00000 -0.00468 0.00238 0.00368 11 4YY 0.01057 0.00000 -0.00766 -0.00253 0.00134 12 4ZZ 0.00466 0.00000 -0.00315 0.00302 -0.01673 13 4XY -0.01984 0.00000 0.02416 0.02398 -0.00803 14 4XZ 0.00000 0.01549 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02456 0.00000 0.00000 0.00000 16 2 C 1S 0.00455 0.00000 -0.09632 0.00446 -0.03753 17 2S -0.00094 0.00000 0.16220 -0.04105 0.07445 18 2PX 0.12091 0.00000 0.14345 -0.24120 -0.24464 19 2PY -0.35971 0.00000 -0.06068 0.32078 -0.09274 20 2PZ 0.00000 -0.09987 0.00000 0.00000 0.00000 21 3S -0.03529 0.00000 1.04224 0.18591 0.84096 22 3PX 0.06466 0.00000 0.31933 -0.33076 -0.76645 23 3PY -0.19417 0.00000 -0.27153 0.61747 -0.24825 24 3PZ 0.00000 0.00790 0.00000 0.00000 0.00000 25 4XX 0.02000 0.00000 -0.02663 0.02049 0.00878 26 4YY -0.01884 0.00000 0.01428 -0.02039 -0.00376 27 4ZZ 0.00467 0.00000 -0.00314 -0.00302 -0.01674 28 4XY 0.00491 0.00000 0.00578 -0.00461 -0.00375 29 4XZ 0.00000 0.02897 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00194 0.00000 0.00000 0.00000 31 3 H 1S 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0.00002 0.00002 0.00000 60 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 61 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 62 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 63 4XY -0.00001 -0.00008 0.00000 0.00000 0.00000 64 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 65 4YZ 0.00001 0.00002 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21837 37 2S 0.11472 0.15864 38 3PX 0.00000 0.00000 0.00016 39 3PY 0.00000 0.00000 0.00000 0.00022 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 41 5 H 1S -0.00001 -0.00039 0.00000 0.00000 0.00000 42 2S -0.00039 -0.00038 0.00000 -0.00002 0.00000 43 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00011 0.00000 0.00000 0.00000 47 2S 0.00011 0.00075 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S -0.00001 -0.00012 0.00000 0.00000 0.00000 53 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 54 2PY -0.00005 -0.00178 0.00000 0.00000 0.00000 55 2PZ -0.00004 -0.00234 0.00000 0.00000 0.00000 56 3S -0.00028 0.00070 -0.00001 0.00001 0.00000 57 3PX 0.00017 0.00086 0.00000 -0.00001 0.00000 58 3PY -0.00154 -0.00593 0.00010 0.00008 -0.00002 59 3PZ -0.00169 -0.01080 0.00002 0.00002 0.00000 60 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 61 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 62 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 63 4XY -0.00001 -0.00008 0.00000 0.00000 0.00000 64 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 65 4YZ 0.00001 0.00002 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.21837 42 2S 0.11472 0.15864 43 3PX 0.00000 0.00000 0.00019 44 3PY 0.00000 0.00000 0.00000 0.00019 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 46 6 H 1S -0.00059 -0.00969 0.00000 0.00000 0.00006 47 2S -0.00969 -0.03385 0.00000 0.00000 0.00012 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00006 0.00012 0.00000 0.00000 0.00001 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S -0.00001 -0.00012 0.00000 0.00000 0.00000 53 2PX -0.00004 -0.00139 0.00000 0.00000 0.00000 54 2PY -0.00001 -0.00028 0.00000 0.00000 0.00000 55 2PZ -0.00004 -0.00235 0.00000 0.00000 0.00000 56 3S -0.00028 0.00070 -0.00001 0.00000 0.00000 57 3PX -0.00110 -0.00394 0.00019 -0.00004 -0.00002 58 3PY -0.00027 -0.00112 0.00002 0.00000 0.00000 59 3PZ -0.00169 -0.01081 0.00004 -0.00001 0.00000 60 4XX 0.00000 -0.00025 0.00000 0.00000 0.00000 61 4YY 0.00000 0.00011 0.00000 0.00000 0.00000 62 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 64 4XZ 0.00001 -0.00007 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21837 47 2S 0.11472 0.15864 48 3PX 0.00000 0.00000 0.00019 49 3PY 0.00000 0.00000 0.00000 0.00019 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 51 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S -0.00001 -0.00012 0.00000 0.00000 0.00000 53 2PX -0.00004 -0.00139 0.00000 0.00000 0.00000 54 2PY -0.00001 -0.00028 0.00000 0.00000 0.00000 55 2PZ -0.00004 -0.00235 0.00000 0.00000 0.00000 56 3S -0.00028 0.00070 -0.00001 0.00000 0.00000 57 3PX -0.00110 -0.00394 0.00019 -0.00004 -0.00002 58 3PY -0.00027 -0.00112 0.00002 0.00000 0.00000 59 3PZ -0.00169 -0.01081 0.00004 -0.00001 0.00000 60 4XX 0.00000 -0.00025 0.00000 0.00000 0.00000 61 4YY 0.00000 0.00011 0.00000 0.00000 0.00000 62 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 64 4XZ 0.00001 -0.00007 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 O 1S 2.08114 52 2S -0.04395 0.52853 53 2PX 0.00000 0.00000 0.54079 54 2PY 0.00000 0.00000 0.00000 0.56470 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.85062 56 3S -0.04531 0.48276 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.16000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.16497 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.30589 60 4XX -0.00044 -0.00221 0.00000 0.00000 0.00000 61 4YY -0.00045 -0.00229 0.00000 0.00000 0.00000 62 4ZZ -0.00030 -0.00754 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3S 0.83115 57 3PX 0.00000 0.19136 58 3PY 0.00000 0.00000 0.19263 59 3PZ 0.00000 0.00000 0.00000 0.43959 60 4XX -0.01268 0.00000 0.00000 0.00000 0.00371 61 4YY -0.00642 0.00000 0.00000 0.00000 -0.00004 62 4ZZ -0.01147 0.00000 0.00000 0.00000 0.00008 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4YY 0.00163 62 4ZZ 0.00008 0.00048 63 4XY 0.00000 0.00000 0.00159 64 4XZ 0.00000 0.00000 0.00000 0.00160 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 Gross orbital populations: 1 1 1 C 1S 1.99177 2 2S 0.70110 3 2PX 0.61651 4 2PY 0.64926 5 2PZ 0.74402 6 3S 0.55542 7 3PX 0.27071 8 3PY 0.16545 9 3PZ 0.29541 10 4XX -0.01700 11 4YY 0.00594 12 4ZZ -0.00588 13 4XY 0.01434 14 4XZ 0.00324 15 4YZ 0.01819 16 2 C 1S 1.99177 17 2S 0.70109 18 2PX 0.56455 19 2PY 0.70121 20 2PZ 0.74403 21 3S 0.55544 22 3PX 0.16083 23 3PY 0.27534 24 3PZ 0.29538 25 4XX 0.00342 26 4YY -0.00943 27 4ZZ -0.00588 28 4XY 0.00929 29 4XZ 0.01662 30 4YZ 0.00480 31 3 H 1S 0.53075 32 2S 0.34162 33 3PX 0.00223 34 3PY 0.00359 35 3PZ 0.00611 36 4 H 1S 0.53075 37 2S 0.34162 38 3PX 0.00223 39 3PY 0.00359 40 3PZ 0.00611 41 5 H 1S 0.53074 42 2S 0.34162 43 3PX 0.00294 44 3PY 0.00287 45 3PZ 0.00611 46 6 H 1S 0.53074 47 2S 0.34162 48 3PX 0.00294 49 3PY 0.00287 50 3PZ 0.00611 51 7 O 1S 1.99298 52 2S 0.93159 53 2PX 0.80001 54 2PY 0.82342 55 2PZ 1.16450 56 3S 1.06033 57 3PX 0.45246 58 3PY 0.48296 59 3PZ 0.72901 60 4XX 0.01022 61 4YY 0.00125 62 4ZZ -0.01814 63 4XY 0.00945 64 4XZ 0.00400 65 4YZ 0.00186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817980 0.310888 0.377807 0.377807 -0.024329 -0.024329 2 C 0.310888 4.817949 -0.024324 -0.024324 0.377800 0.377800 3 H 0.377807 -0.024324 0.607228 -0.053472 0.000974 -0.001222 4 H 0.377807 -0.024324 -0.053472 0.607228 -0.001222 0.000974 5 H -0.024329 0.377800 0.000974 -0.001222 0.607227 -0.053460 6 H -0.024329 0.377800 -0.001222 0.000974 -0.053460 0.607227 7 O 0.172652 0.172678 -0.022699 -0.022699 -0.022704 -0.022704 7 1 C 0.172652 2 C 0.172678 3 H -0.022699 4 H -0.022699 5 H -0.022704 6 H -0.022704 7 O 8.191377 Mulliken charges: 1 1 C -0.008476 2 C -0.008465 3 H 0.115708 4 H 0.115708 5 H 0.115713 6 H 0.115713 7 O -0.445902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222941 2 C 0.222961 7 O -0.445902 Electronic spatial extent (au): = 137.0646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0342 Y= 1.0347 Z= 0.0000 Tot= 2.2823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3540 YY= -17.1543 ZZ= -17.5157 XY= 1.5093 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3460 YY= 0.8537 ZZ= 0.4923 XY= 1.5093 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0352 YYY= 0.4926 ZZZ= 0.0000 XYY= 0.1443 XXY= -1.0907 XXZ= 0.0000 XZZ= -0.3305 YZZ= 0.1678 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.2823 YYYY= -73.9785 ZZZZ= -30.1216 XXXY= -2.2306 XXXZ= 0.0000 YYYX= -4.4223 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5144 XXZZ= -15.3487 YYZZ= -15.8638 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3525 N-N= 7.250502628490D+01 E-N=-5.039341069838D+02 KE= 1.520861188430D+02 Symmetry A' KE= 1.433870253742D+02 Symmetry A" KE= 8.699093468792D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.166733 29.034804 2 O -10.248157 15.884017 3 O -10.247896 15.890103 4 O -1.029128 2.338540 5 O -0.684782 1.907974 6 O -0.624845 1.385208 7 O -0.491273 1.040987 8 O -0.471548 1.637940 9 O -0.383537 1.907856 10 O -0.380224 1.061978 11 O -0.310967 1.707072 12 O -0.271095 2.246582 13 V 0.079422 1.976080 14 V 0.083191 1.927328 15 V 0.111650 1.152577 16 V 0.135044 1.054048 17 V 0.136110 1.272846 18 V 0.209038 1.026821 19 V 0.262849 1.613727 20 V 0.451984 1.704264 21 V 0.536245 2.316638 22 V 0.548166 1.920018 23 V 0.565906 1.770546 24 V 0.603866 2.634193 25 V 0.668005 1.825375 26 V 0.764814 2.235559 27 V 0.806486 2.340257 28 V 0.869925 2.624580 29 V 0.873945 2.590951 30 V 0.881006 2.091590 31 V 0.958654 2.385811 32 V 0.979819 3.298300 33 V 1.007907 2.923067 34 V 1.306442 2.524120 35 V 1.389412 2.903934 36 V 1.395064 2.454865 37 V 1.494417 2.622421 38 V 1.585152 2.572533 39 V 1.706298 2.910068 40 V 1.718582 2.956556 41 V 1.782700 3.075211 42 V 1.880954 2.853476 43 V 1.934969 3.342588 44 V 2.028118 3.005740 45 V 2.064961 3.118719 46 V 2.153757 3.319407 47 V 2.173710 3.407229 48 V 2.255422 3.482088 49 V 2.266787 3.159594 50 V 2.371443 3.438264 51 V 2.462315 3.695702 52 V 2.521560 3.576414 53 V 2.637893 3.723185 54 V 2.698842 3.778871 55 V 2.708241 3.905784 56 V 2.804598 4.426498 57 V 2.855309 4.206091 58 V 2.936917 4.140523 59 V 3.151148 5.081103 60 V 3.289381 4.986490 61 V 3.319730 4.945367 62 V 3.524863 5.184523 63 V 3.734825 9.962117 64 V 4.293947 9.830422 65 V 4.483552 9.940257 Total kinetic energy from orbitals= 1.520861188430D+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: epoxy optimisation 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) 1.99926 -10.13990 2 C 1 S Val( 2S) 1.07442 -0.28803 3 C 1 S Ryd( 3S) 0.00233 1.01643 4 C 1 S Ryd( 4S) 0.00003 4.24735 5 C 1 px Val( 2p) 0.92074 -0.11254 6 C 1 px Ryd( 3p) 0.00055 0.55352 7 C 1 py Val( 2p) 0.93458 -0.07015 8 C 1 py Ryd( 3p) 0.00316 0.53202 9 C 1 pz Val( 2p) 1.22500 -0.08729 10 C 1 pz Ryd( 3p) 0.00230 0.74865 11 C 1 dxy Ryd( 3d) 0.00160 2.22813 12 C 1 dxz Ryd( 3d) 0.00055 1.93672 13 C 1 dyz Ryd( 3d) 0.00172 2.52154 14 C 1 dx2y2 Ryd( 3d) 0.00118 2.08230 15 C 1 dz2 Ryd( 3d) 0.00100 2.31789 16 C 2 S Cor( 1S) 1.99926 -10.13991 17 C 2 S Val( 2S) 1.07444 -0.28804 18 C 2 S Ryd( 3S) 0.00233 1.01649 19 C 2 S Ryd( 4S) 0.00003 4.24736 20 C 2 px Val( 2p) 0.78221 -0.07519 21 C 2 px Ryd( 3p) 0.00308 0.55684 22 C 2 py Val( 2p) 1.07309 -0.10751 23 C 2 py Ryd( 3p) 0.00063 0.52867 24 C 2 pz Val( 2p) 1.22501 -0.08730 25 C 2 pz Ryd( 3p) 0.00231 0.74872 26 C 2 dxy Ryd( 3d) 0.00113 2.11771 27 C 2 dxz Ryd( 3d) 0.00194 2.35539 28 C 2 dyz Ryd( 3d) 0.00033 2.10280 29 C 2 dx2y2 Ryd( 3d) 0.00166 2.19262 30 C 2 dz2 Ryd( 3d) 0.00100 2.31802 31 H 3 S Val( 1S) 0.78304 0.06083 32 H 3 S Ryd( 2S) 0.00123 0.60593 33 H 3 px Ryd( 2p) 0.00012 2.22367 34 H 3 py Ryd( 2p) 0.00016 2.56770 35 H 3 pz Ryd( 2p) 0.00033 2.76856 36 H 4 S Val( 1S) 0.78304 0.06083 37 H 4 S Ryd( 2S) 0.00123 0.60593 38 H 4 px Ryd( 2p) 0.00012 2.22367 39 H 4 py Ryd( 2p) 0.00016 2.56770 40 H 4 pz Ryd( 2p) 0.00033 2.76856 41 H 5 S Val( 1S) 0.78303 0.06081 42 H 5 S Ryd( 2S) 0.00123 0.60594 43 H 5 px Ryd( 2p) 0.00013 2.46768 44 H 5 py Ryd( 2p) 0.00015 2.32358 45 H 5 pz Ryd( 2p) 0.00033 2.76858 46 H 6 S Val( 1S) 0.78303 0.06081 47 H 6 S Ryd( 2S) 0.00123 0.60594 48 H 6 px Ryd( 2p) 0.00013 2.46768 49 H 6 py Ryd( 2p) 0.00015 2.32358 50 H 6 pz Ryd( 2p) 0.00033 2.76858 51 O 7 S Cor( 1S) 1.99990 -18.97060 52 O 7 S Val( 2S) 1.76874 -0.91150 53 O 7 S Ryd( 3S) 0.00102 1.69150 54 O 7 S Ryd( 4S) 0.00004 3.58772 55 O 7 px Val( 2p) 1.40431 -0.27661 56 O 7 px Ryd( 3p) 0.00100 1.01462 57 O 7 py Val( 2p) 1.40991 -0.25505 58 O 7 py Ryd( 3p) 0.00114 1.09105 59 O 7 pz Val( 2p) 1.92865 -0.27713 60 O 7 pz Ryd( 3p) 0.00192 1.00711 61 O 7 dxy Ryd( 3d) 0.00182 2.19130 62 O 7 dxz Ryd( 3d) 0.00186 1.98184 63 O 7 dyz Ryd( 3d) 0.00052 1.98137 64 O 7 dx2y2 Ryd( 3d) 0.00188 2.27609 65 O 7 dz2 Ryd( 3d) 0.00090 2.14355 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.16844 1.99926 4.15474 0.01444 6.16844 C 2 -0.16845 1.99926 4.15475 0.01444 6.16845 H 3 0.21512 0.00000 0.78304 0.00184 0.78488 H 4 0.21512 0.00000 0.78304 0.00184 0.78488 H 5 0.21513 0.00000 0.78303 0.00184 0.78487 H 6 0.21513 0.00000 0.78303 0.00184 0.78487 O 7 -0.52362 1.99990 6.51162 0.01210 8.52362 ======================================================================= * Total * 0.00000 5.99842 17.95326 0.04832 24.00000 Natural Population -------------------------------------------------------- Core 5.99842 ( 99.9736% of 6) Valence 17.95326 ( 99.7403% of 18) Natural Minimal Basis 23.95168 ( 99.7987% of 24) Natural Rydberg Basis 0.04832 ( 0.2013% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.08)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.07)2p( 3.08)3p( 0.01)3d( 0.01) H 3 1S( 0.78) H 4 1S( 0.78) H 5 1S( 0.78) H 6 1S( 0.78) O 7 [core]2S( 1.77)2p( 4.74)3d( 0.01) 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 23.84198 0.15802 3 7 0 2 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99841 ( 99.974% of 6) Valence Lewis 17.84356 ( 99.131% of 18) ================== ============================ Total Lewis 23.84198 ( 99.342% of 24) ----------------------------------------------------- Valence non-Lewis 0.13116 ( 0.546% of 24) Rydberg non-Lewis 0.02687 ( 0.112% of 24) ================== ============================ Total non-Lewis 0.15802 ( 0.658% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98516) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 23.38%)p 3.27( 76.55%)d 0.00( 0.07%) -0.0001 -0.4834 0.0138 0.0000 0.6559 -0.0045 0.5790 0.0070 0.0000 0.0000 -0.0206 0.0000 0.0000 0.0074 0.0132 ( 50.00%) 0.7071* C 2 s( 23.37%)p 3.28( 76.56%)d 0.00( 0.07%) -0.0001 -0.4833 0.0138 0.0000 -0.0816 -0.0083 -0.8711 -0.0005 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0173 0.0132 2. (1.99279) BD ( 1) C 1 - H 3 ( 61.35%) 0.7832* C 1 s( 30.30%)p 2.30( 69.65%)d 0.00( 0.05%) -0.0001 0.5504 0.0101 0.0009 0.0138 0.0035 0.4433 0.0072 0.7068 -0.0146 0.0011 -0.0025 0.0162 -0.0052 0.0142 ( 38.65%) 0.6217* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0041 0.0007 -0.0125 -0.0190 3. (1.99279) BD ( 1) C 1 - H 4 ( 61.35%) 0.7832* C 1 s( 30.30%)p 2.30( 69.65%)d 0.00( 0.05%) -0.0001 0.5504 0.0101 0.0009 0.0138 0.0035 0.4433 0.0072 -0.7068 0.0146 0.0011 0.0025 -0.0162 -0.0052 0.0142 ( 38.65%) 0.6217* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0041 0.0007 -0.0125 0.0190 4. (1.98135) BD ( 1) C 1 - O 7 ( 34.82%) 0.5901* C 1 s( 16.08%)p 5.21( 83.70%)d 0.01( 0.22%) 0.0001 0.4002 -0.0244 -0.0049 0.7532 0.0158 -0.5188 -0.0178 0.0000 0.0000 -0.0374 0.0000 0.0000 -0.0125 -0.0256 ( 65.18%) 0.8073* O 7 s( 13.85%)p 6.21( 86.00%)d 0.01( 0.15%) 0.0000 0.3717 -0.0168 0.0016 -0.2149 0.0240 0.9018 0.0095 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0087 -0.0196 5. (1.99278) BD ( 1) C 2 - H 5 ( 61.35%) 0.7832* C 2 s( 30.30%)p 2.30( 69.65%)d 0.00( 0.05%) -0.0001 0.5504 0.0101 0.0009 -0.3502 -0.0037 -0.2722 -0.0071 -0.7068 0.0146 0.0053 0.0145 0.0075 0.0005 0.0142 ( 38.65%) 0.6217* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0041 0.0105 0.0068 0.0190 6. (1.99278) BD ( 1) C 2 - H 6 ( 61.35%) 0.7832* C 2 s( 30.30%)p 2.30( 69.65%)d 0.00( 0.05%) -0.0001 0.5504 0.0101 0.0009 -0.3502 -0.0037 -0.2722 -0.0071 0.7068 -0.0146 0.0053 -0.0145 -0.0075 0.0005 0.0142 ( 38.65%) 0.6217* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0041 0.0105 0.0068 -0.0190 7. (1.98135) BD ( 1) C 2 - O 7 ( 34.82%) 0.5901* C 2 s( 16.08%)p 5.20( 83.69%)d 0.01( 0.22%) -0.0001 -0.4003 0.0244 0.0049 -0.8628 -0.0237 0.3031 0.0023 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0394 0.0256 ( 65.18%) 0.8073* O 7 s( 13.85%)p 6.21( 86.00%)d 0.01( 0.15%) 0.0000 -0.3717 0.0168 -0.0016 0.8553 -0.0064 0.3575 0.0250 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0334 0.0196 8. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99926) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99990) CR ( 1) O 7 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99357) LP ( 1) O 7 s( 72.34%)p 0.38( 27.64%)d 0.00( 0.01%) -0.0002 0.8505 0.0092 -0.0006 0.4686 -0.0030 -0.2383 0.0015 0.0000 0.0000 0.0096 0.0000 0.0000 -0.0070 0.0016 12. (1.93100) LP ( 2) O 7 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0069 0.0000 -0.0304 0.0155 0.0000 0.0000 13. (0.00473) RY*( 1) C 1 s( 27.48%)p 2.15( 58.98%)d 0.49( 13.55%) 0.0000 0.0119 0.5219 -0.0470 0.0118 -0.1821 -0.0323 0.7453 0.0000 0.0000 -0.0548 0.0000 0.0000 0.3629 -0.0282 14. (0.00202) RY*( 2) C 1 s( 0.00%)p 1.00( 90.34%)d 0.11( 9.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.9502 0.0000 -0.2573 -0.1743 0.0000 0.0000 15. (0.00164) RY*( 3) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0215 0.0000 -0.5062 0.8619 0.0000 0.0000 16. (0.00047) RY*( 4) C 1 s( 9.24%)p 4.61( 42.60%)d 5.21( 48.16%) 0.0000 0.0020 0.3002 0.0474 -0.0134 0.5107 0.0091 -0.4061 0.0000 0.0000 -0.2039 0.0000 0.0000 0.6158 -0.2467 17. (0.00015) RY*( 5) C 1 s( 29.02%)p 0.15( 4.48%)d 2.29( 66.51%) 0.0000 -0.0104 0.5383 0.0167 -0.0215 0.1994 -0.0086 -0.0669 0.0000 0.0000 -0.5342 0.0000 0.0000 -0.6064 0.1099 18. (0.00009) RY*( 6) C 1 s( 4.00%)p21.29( 85.24%)d 2.69( 10.76%) 19. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 9.62%)d 9.39( 90.38%) 20. (0.00000) RY*( 8) C 1 s( 99.52%)p 0.00( 0.44%)d 0.00( 0.04%) 21. (0.00000) RY*( 9) C 1 s( 30.60%)p 0.22( 6.70%)d 2.05( 62.70%) 22. (0.00000) RY*(10) C 1 s( 0.08%)p25.39( 1.97%)d99.99( 97.95%) 23. (0.00473) RY*( 1) C 2 s( 27.47%)p 2.15( 58.98%)d 0.49( 13.55%) 0.0000 0.0119 0.5219 -0.0470 0.0331 -0.7096 0.0095 -0.2918 0.0000 0.0000 -0.3622 0.0000 0.0000 -0.0589 -0.0282 24. (0.00202) RY*( 2) C 2 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.9503 0.0000 -0.0115 0.3104 0.0000 0.0000 25. (0.00164) RY*( 3) C 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0210 -0.0208 0.0000 0.9947 0.0989 0.0000 0.0000 26. (0.00047) RY*( 4) C 2 s( 9.22%)p 4.62( 42.58%)d 5.23( 48.20%) 0.0000 0.0020 0.2999 0.0474 -0.0152 0.6288 0.0055 -0.1735 0.0000 0.0000 -0.6489 0.0000 0.0000 0.0052 -0.2468 27. (0.00015) RY*( 5) C 2 s( 29.01%)p 0.15( 4.49%)d 2.29( 66.50%) 0.0000 -0.0104 0.5383 0.0168 -0.0057 0.1718 0.0224 -0.1218 0.0000 0.0000 0.4132 0.0000 0.0000 0.6945 0.1097 28. (0.00009) RY*( 6) C 2 s( 4.00%)p21.31( 85.24%)d 2.69( 10.76%) 29. (0.00000) RY*( 7) C 2 s( 99.52%)p 0.00( 0.44%)d 0.00( 0.03%) 30. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 9.62%)d 9.40( 90.38%) 31. (0.00000) RY*( 9) C 2 s( 26.61%)p 0.15( 4.10%)d 2.60( 69.30%) 32. (0.00000) RY*(10) C 2 s( 4.11%)p 1.11( 4.57%)d22.24( 91.33%) 33. (0.00125) RY*( 1) H 3 s( 99.46%)p 0.01( 0.54%) -0.0029 0.9973 0.0459 0.0122 0.0565 34. (0.00012) RY*( 2) H 3 s( 0.17%)p99.99( 99.83%) -0.0001 0.0412 -0.9705 -0.2121 0.1069 35. (0.00004) RY*( 3) H 3 s( 0.18%)p99.99( 99.82%) 36. (0.00002) RY*( 4) H 3 s( 0.25%)p99.99( 99.75%) 37. (0.00125) RY*( 1) H 4 s( 99.46%)p 0.01( 0.54%) -0.0029 0.9973 0.0459 0.0122 -0.0565 38. (0.00012) RY*( 2) H 4 s( 0.17%)p99.99( 99.83%) -0.0001 0.0412 -0.9705 -0.2121 -0.1069 39. (0.00004) RY*( 3) H 4 s( 0.18%)p99.99( 99.82%) 40. (0.00002) RY*( 4) H 4 s( 0.25%)p99.99( 99.75%) 41. (0.00125) RY*( 1) H 5 s( 99.46%)p 0.01( 0.54%) -0.0029 0.9973 0.0172 -0.0441 -0.0566 42. (0.00012) RY*( 2) H 5 s( 0.17%)p99.99( 99.83%) -0.0001 0.0410 -0.3999 0.9094 -0.1069 43. (0.00004) RY*( 3) H 5 s( 0.18%)p99.99( 99.82%) 44. (0.00002) RY*( 4) H 5 s( 0.25%)p99.99( 99.75%) 45. (0.00125) RY*( 1) H 6 s( 99.46%)p 0.01( 0.54%) -0.0029 0.9973 0.0172 -0.0441 0.0566 46. (0.00012) RY*( 2) H 6 s( 0.17%)p99.99( 99.83%) -0.0001 0.0410 -0.3999 0.9094 0.1069 47. (0.00004) RY*( 3) H 6 s( 0.18%)p99.99( 99.82%) 48. (0.00002) RY*( 4) H 6 s( 0.25%)p99.99( 99.75%) 49. (0.00190) RY*( 1) O 7 s( 0.00%)p 1.00( 96.19%)d 0.04( 3.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9808 0.0000 -0.1740 0.0885 0.0000 0.0000 50. (0.00072) RY*( 2) O 7 s( 10.91%)p 4.70( 51.29%)d 3.46( 37.80%) 0.0000 -0.0034 0.2957 0.1471 -0.0075 0.6384 0.0038 -0.3245 0.0000 0.0000 0.4928 0.0000 0.0000 -0.3591 -0.0782 51. (0.00018) RY*( 3) O 7 s( 0.00%)p 1.00( 81.24%)d 0.23( 18.76%) 0.0000 0.0000 0.0002 0.0001 0.0184 -0.4082 0.0363 -0.8026 0.0000 0.0000 0.2552 0.0000 0.0000 0.3499 0.0000 52. (0.00009) RY*( 4) O 7 s( 73.54%)p 0.32( 23.45%)d 0.04( 3.02%) 53. (0.00006) RY*( 5) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY*( 6) O 7 s( 11.99%)p 1.96( 23.44%)d 5.39( 64.57%) 55. (0.00000) RY*( 7) O 7 s( 0.00%)p 1.00( 3.93%)d24.46( 96.07%) 56. (0.00000) RY*( 8) O 7 s( 86.30%)p 0.05( 3.97%)d 0.11( 9.74%) 57. (0.00000) RY*( 9) O 7 s( 14.81%)p 1.14( 16.84%)d 4.62( 68.35%) 58. (0.00001) RY*(10) O 7 s( 2.42%)p 0.05( 0.12%)d40.19( 97.46%) 59. (0.00683) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 23.38%)p 3.27( 76.55%)d 0.00( 0.07%) 0.0001 0.4834 -0.0138 0.0000 -0.6559 0.0045 -0.5790 -0.0070 0.0000 0.0000 0.0206 0.0000 0.0000 -0.0074 -0.0132 ( 50.00%) -0.7071* C 2 s( 23.37%)p 3.28( 76.56%)d 0.00( 0.07%) 0.0001 0.4833 -0.0138 0.0000 0.0816 0.0083 0.8711 0.0005 0.0000 0.0000 0.0134 0.0000 0.0000 -0.0173 -0.0132 60. (0.02144) BD*( 1) C 1 - H 3 ( 38.65%) 0.6217* C 1 s( 30.30%)p 2.30( 69.65%)d 0.00( 0.05%) 0.0001 -0.5504 -0.0101 -0.0009 -0.0138 -0.0035 -0.4433 -0.0072 -0.7068 0.0146 -0.0011 0.0025 -0.0162 0.0052 -0.0142 ( 61.35%) -0.7832* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0041 -0.0007 0.0125 0.0190 61. (0.02144) BD*( 1) C 1 - H 4 ( 38.65%) 0.6217* C 1 s( 30.30%)p 2.30( 69.65%)d 0.00( 0.05%) 0.0001 -0.5504 -0.0101 -0.0009 -0.0138 -0.0035 -0.4433 -0.0072 0.7068 -0.0146 -0.0011 -0.0025 0.0162 0.0052 -0.0142 ( 61.35%) -0.7832* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0041 -0.0007 0.0125 -0.0190 62. (0.01928) BD*( 1) C 1 - O 7 ( 65.18%) 0.8073* C 1 s( 16.08%)p 5.21( 83.70%)d 0.01( 0.22%) 0.0001 0.4002 -0.0244 -0.0049 0.7532 0.0158 -0.5188 -0.0178 0.0000 0.0000 -0.0374 0.0000 0.0000 -0.0125 -0.0256 ( 34.82%) -0.5901* O 7 s( 13.85%)p 6.21( 86.00%)d 0.01( 0.15%) 0.0000 0.3717 -0.0168 0.0016 -0.2149 0.0240 0.9018 0.0095 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0087 -0.0196 63. (0.02144) BD*( 1) C 2 - H 5 ( 38.65%) 0.6217* C 2 s( 30.30%)p 2.30( 69.65%)d 0.00( 0.05%) 0.0001 -0.5504 -0.0101 -0.0009 0.3502 0.0037 0.2722 0.0071 0.7068 -0.0146 -0.0053 -0.0145 -0.0075 -0.0005 -0.0142 ( 61.35%) -0.7832* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0041 -0.0105 -0.0068 -0.0190 64. (0.02144) BD*( 1) C 2 - H 6 ( 38.65%) 0.6217* C 2 s( 30.30%)p 2.30( 69.65%)d 0.00( 0.05%) 0.0001 -0.5504 -0.0101 -0.0009 0.3502 0.0037 0.2722 0.0071 -0.7068 0.0146 -0.0053 0.0145 0.0075 -0.0005 -0.0142 ( 61.35%) -0.7832* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0041 -0.0105 -0.0068 0.0190 65. (0.01928) BD*( 1) C 2 - O 7 ( 65.18%) 0.8073* C 2 s( 16.08%)p 5.20( 83.69%)d 0.01( 0.22%) -0.0001 -0.4003 0.0244 0.0049 -0.8628 -0.0237 0.3031 0.0023 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0394 0.0256 ( 34.82%) -0.5901* O 7 s( 13.85%)p 6.21( 86.00%)d 0.01( 0.15%) 0.0000 -0.3717 0.0168 -0.0016 0.8553 -0.0064 0.3575 0.0250 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0334 0.0196 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 243.0 90.0 222.0 21.1 90.0 84.1 21.1 2. BD ( 1) C 1 - H 3 34.1 93.0 33.1 87.8 3.1 -- -- -- 3. BD ( 1) C 1 - H 4 145.9 93.0 146.9 87.8 3.1 -- -- -- 4. BD ( 1) C 1 - O 7 90.0 303.0 90.0 325.1 22.1 90.0 101.8 21.2 5. BD ( 1) C 2 - H 5 145.9 213.0 146.9 218.3 3.1 -- -- -- 6. BD ( 1) C 2 - H 6 34.1 213.0 33.1 218.3 3.1 -- -- -- 7. BD ( 1) C 2 - O 7 90.0 3.0 90.0 341.0 22.1 90.0 204.3 21.2 11. LP ( 1) O 7 -- -- 90.0 333.0 -- -- -- -- 12. LP ( 2) O 7 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 50. RY*( 2) O 7 0.71 1.97 0.033 2. BD ( 1) C 1 - H 3 / 24. RY*( 2) C 2 0.70 1.41 0.028 2. BD ( 1) C 1 - H 3 / 63. BD*( 1) C 2 - H 5 1.62 0.97 0.036 2. BD ( 1) C 1 - H 3 / 65. BD*( 1) C 2 - O 7 0.57 0.71 0.018 3. BD ( 1) C 1 - H 4 / 24. RY*( 2) C 2 0.70 1.41 0.028 3. BD ( 1) C 1 - H 4 / 64. BD*( 1) C 2 - H 6 1.62 0.97 0.036 3. BD ( 1) C 1 - H 4 / 65. BD*( 1) C 2 - O 7 0.57 0.71 0.018 4. BD ( 1) C 1 - O 7 / 23. RY*( 1) C 2 0.79 1.45 0.030 4. BD ( 1) C 1 - O 7 / 59. BD*( 1) C 1 - C 2 2.40 0.96 0.043 4. BD ( 1) C 1 - O 7 / 63. BD*( 1) C 2 - H 5 2.03 1.06 0.041 4. BD ( 1) C 1 - O 7 / 64. BD*( 1) C 2 - H 6 2.03 1.06 0.041 4. BD ( 1) C 1 - O 7 / 65. BD*( 1) C 2 - O 7 4.74 0.80 0.055 5. BD ( 1) C 2 - H 5 / 14. RY*( 2) C 1 0.70 1.42 0.028 5. BD ( 1) C 2 - H 5 / 60. BD*( 1) C 1 - H 3 1.62 0.97 0.036 5. BD ( 1) C 2 - H 5 / 62. BD*( 1) C 1 - O 7 0.57 0.71 0.018 6. BD ( 1) C 2 - H 6 / 14. RY*( 2) C 1 0.70 1.42 0.028 6. BD ( 1) C 2 - H 6 / 61. BD*( 1) C 1 - H 4 1.62 0.97 0.036 6. BD ( 1) C 2 - H 6 / 62. BD*( 1) C 1 - O 7 0.57 0.71 0.018 7. BD ( 1) C 2 - O 7 / 13. RY*( 1) C 1 0.79 1.45 0.030 7. BD ( 1) C 2 - O 7 / 59. BD*( 1) C 1 - C 2 2.40 0.96 0.043 7. BD ( 1) C 2 - O 7 / 60. BD*( 1) C 1 - H 3 2.03 1.06 0.041 7. BD ( 1) C 2 - O 7 / 61. BD*( 1) C 1 - H 4 2.03 1.06 0.041 7. BD ( 1) C 2 - O 7 / 62. BD*( 1) C 1 - O 7 4.74 0.80 0.055 8. CR ( 1) C 1 / 23. RY*( 1) C 2 1.03 10.97 0.095 8. CR ( 1) C 1 / 59. BD*( 1) C 1 - C 2 0.53 10.48 0.067 8. CR ( 1) C 1 / 62. BD*( 1) C 1 - O 7 0.86 10.32 0.085 8. CR ( 1) C 1 / 65. BD*( 1) C 2 - O 7 0.69 10.32 0.076 9. CR ( 1) C 2 / 13. RY*( 1) C 1 1.03 10.97 0.095 9. CR ( 1) C 2 / 59. BD*( 1) C 1 - C 2 0.53 10.48 0.067 9. CR ( 1) C 2 / 62. BD*( 1) C 1 - O 7 0.69 10.32 0.076 9. CR ( 1) C 2 / 65. BD*( 1) C 2 - O 7 0.86 10.32 0.085 10. CR ( 1) O 7 / 13. RY*( 1) C 1 0.79 19.81 0.112 10. CR ( 1) O 7 / 23. RY*( 1) C 2 0.79 19.81 0.112 11. LP ( 1) O 7 / 13. RY*( 1) C 1 2.42 1.60 0.056 11. LP ( 1) O 7 / 23. RY*( 1) C 2 2.42 1.60 0.056 12. LP ( 2) O 7 / 15. RY*( 3) C 1 0.93 2.67 0.045 12. LP ( 2) O 7 / 25. RY*( 3) C 2 0.93 2.68 0.045 12. LP ( 2) O 7 / 60. BD*( 1) C 1 - H 3 4.52 0.72 0.052 12. LP ( 2) O 7 / 61. BD*( 1) C 1 - H 4 4.52 0.72 0.052 12. LP ( 2) O 7 / 63. BD*( 1) C 2 - H 5 4.52 0.72 0.052 12. LP ( 2) O 7 / 64. BD*( 1) C 2 - H 6 4.52 0.72 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - C 2 1.98516 -0.57821 50(v) 2. BD ( 1) C 1 - H 3 1.99279 -0.53219 63(v),24(v),65(v) 3. BD ( 1) C 1 - H 4 1.99279 -0.53219 64(v),24(v),65(v) 4. BD ( 1) C 1 - O 7 1.98135 -0.61969 65(g),59(g),63(v),64(v) 23(v) 5. BD ( 1) C 2 - H 5 1.99278 -0.53220 60(v),14(v),62(v) 6. BD ( 1) C 2 - H 6 1.99278 -0.53220 61(v),14(v),62(v) 7. BD ( 1) C 2 - O 7 1.98135 -0.61970 62(g),59(g),60(v),61(v) 13(v) 8. CR ( 1) C 1 1.99926 -10.14001 23(v),62(g),65(v),59(g) 9. CR ( 1) C 2 1.99926 -10.14002 13(v),65(g),62(v),59(g) 10. CR ( 1) O 7 1.99990 -18.97107 13(v),23(v) 11. LP ( 1) O 7 1.99357 -0.76287 23(v),13(v) 12. LP ( 2) O 7 1.93100 -0.27817 63(v),64(v),60(v),61(v) 15(v),25(v) 13. RY*( 1) C 1 0.00473 0.83401 14. RY*( 2) C 1 0.00202 0.88281 15. RY*( 3) C 1 0.00164 2.39683 16. RY*( 4) C 1 0.00047 1.30546 17. RY*( 5) C 1 0.00015 1.78680 18. RY*( 6) C 1 0.00009 0.72526 19. RY*( 7) C 1 0.00000 1.92255 20. RY*( 8) C 1 0.00000 4.22985 21. RY*( 9) C 1 0.00000 1.77925 22. RY*( 10) C 1 0.00000 2.29593 23. RY*( 1) C 2 0.00473 0.83397 24. RY*( 2) C 2 0.00202 0.88247 25. RY*( 3) C 2 0.00164 2.39727 26. RY*( 4) C 2 0.00047 1.30596 27. RY*( 5) C 2 0.00015 1.78670 28. RY*( 6) C 2 0.00009 0.72531 29. RY*( 7) C 2 0.00000 4.22962 30. RY*( 8) C 2 0.00000 1.92245 31. RY*( 9) C 2 0.00000 1.89584 32. RY*( 10) C 2 0.00000 2.17923 33. RY*( 1) H 3 0.00125 0.60360 34. RY*( 2) H 3 0.00012 2.22593 35. RY*( 3) H 3 0.00004 2.38308 36. RY*( 4) H 3 0.00002 2.94637 37. RY*( 1) H 4 0.00125 0.60360 38. RY*( 2) H 4 0.00012 2.22593 39. RY*( 3) H 4 0.00004 2.38308 40. RY*( 4) H 4 0.00002 2.94637 41. RY*( 1) H 5 0.00125 0.60361 42. RY*( 2) H 5 0.00012 2.22594 43. RY*( 3) H 5 0.00004 2.38297 44. RY*( 4) H 5 0.00002 2.94639 45. RY*( 1) H 6 0.00125 0.60361 46. RY*( 2) H 6 0.00012 2.22594 47. RY*( 3) H 6 0.00004 2.38297 48. RY*( 4) H 6 0.00002 2.94639 49. RY*( 1) O 7 0.00190 1.01855 50. RY*( 2) O 7 0.00072 1.38722 51. RY*( 3) O 7 0.00018 1.26604 52. RY*( 4) O 7 0.00009 1.72951 53. RY*( 5) O 7 0.00006 1.98123 54. RY*( 6) O 7 0.00000 2.01591 55. RY*( 7) O 7 0.00000 1.97157 56. RY*( 8) O 7 0.00000 3.17273 57. RY*( 9) O 7 0.00000 2.33186 58. RY*( 10) O 7 0.00001 2.08829 59. BD*( 1) C 1 - C 2 0.00683 0.34433 60. BD*( 1) C 1 - H 3 0.02144 0.44192 61. BD*( 1) C 1 - H 4 0.02144 0.44192 62. BD*( 1) C 1 - O 7 0.01928 0.18274 63. BD*( 1) C 2 - H 5 0.02144 0.44190 64. BD*( 1) C 2 - H 6 0.02144 0.44190 65. BD*( 1) C 2 - O 7 0.01928 0.18274 ------------------------------- Total Lewis 23.84198 ( 99.3416%) Valence non-Lewis 0.13116 ( 0.5465%) Rydberg non-Lewis 0.02687 ( 0.1119%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.018563686 0.019697576 0.000000000 2 6 -0.007831300 -0.025953490 0.000000000 3 1 0.013044425 -0.000254793 0.003911587 4 1 0.013044425 -0.000254793 -0.003911587 5 1 0.006762929 -0.011153365 -0.003930692 6 1 0.006762929 -0.011153365 0.003930692 7 8 -0.050347095 0.029072230 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.050347095 RMS 0.016314991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034065419 RMS 0.012954753 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 --- 0.02744 0.04557 0.04596 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.31257 0.31915 Eigenvalues --- 0.32262 0.33229 0.33229 0.33230 0.33230 RFO step: Lambda=-1.54862228D-02 EMin= 2.74361122D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06634579 RMS(Int)= 0.00558110 Iteration 2 RMS(Cart)= 0.00513687 RMS(Int)= 0.00317968 Iteration 3 RMS(Cart)= 0.00001976 RMS(Int)= 0.00317964 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00317964 ClnCor: largest displacement from symmetrization is 9.86D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83662 -0.02117 0.00000 -0.05675 -0.05652 2.78010 R2 2.08650 -0.00951 0.00000 -0.02733 -0.02733 2.05916 R3 2.08650 -0.00951 0.00000 -0.02733 -0.02733 2.05916 R4 2.83670 -0.03406 0.00000 -0.10366 -0.10378 2.73292 R5 2.08651 -0.00951 0.00000 -0.02735 -0.02735 2.05915 R6 2.08651 -0.00951 0.00000 -0.02735 -0.02735 2.05915 R7 2.83668 -0.03407 0.00000 -0.10369 -0.10380 2.73287 A1 2.07836 0.00096 0.00000 0.03367 0.02815 2.10650 A2 2.07836 0.00096 0.00000 0.03367 0.02815 2.10650 A3 1.94991 0.00447 0.00000 0.04166 0.03529 1.98520 A4 2.07829 -0.00379 0.00000 -0.06479 -0.06551 2.01278 A5 2.07829 -0.00379 0.00000 -0.06479 -0.06551 2.01278 A6 2.07811 0.00099 0.00000 0.03391 0.02836 2.10646 A7 2.07811 0.00099 0.00000 0.03391 0.02836 2.10646 A8 1.95017 0.00444 0.00000 0.04151 0.03511 1.98528 A9 2.07833 -0.00379 0.00000 -0.06485 -0.06557 2.01276 A10 2.07833 -0.00379 0.00000 -0.06485 -0.06557 2.01276 D1 2.48781 0.01211 0.00000 0.19399 0.19569 2.68350 D2 0.00015 -0.00001 0.00000 -0.00015 -0.00015 0.00000 D3 -0.00015 0.00001 0.00000 0.00015 0.00015 0.00000 D4 -2.48781 -0.01211 0.00000 -0.19399 -0.19569 -2.68350 Item Value Threshold Converged? Maximum Force 0.034065 0.000450 NO RMS Force 0.012955 0.000300 NO Maximum Displacement 0.167769 0.001800 NO RMS Displacement 0.065698 0.001200 NO Predicted change in Energy=-8.859238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.011683 -1.124285 0.000000 2 6 0 -3.276182 0.149828 0.000000 3 1 0 -4.474012 -1.499641 -0.912538 4 1 0 -4.474012 -1.499641 0.912538 5 1 0 -3.182375 0.737872 0.912556 6 1 0 -3.182375 0.737872 -0.912556 7 8 0 -2.565560 -1.109710 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471165 0.000000 3 H 1.089663 2.233444 0.000000 4 H 1.089663 2.233444 1.825075 0.000000 5 H 2.233414 1.089657 3.163188 2.583562 0.000000 6 H 2.233414 1.089657 2.583562 3.163188 1.825111 7 O 1.446197 1.446174 2.151037 2.151037 2.150995 6 7 6 H 0.000000 7 O 2.150995 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2O),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674648 0.479609 0.000000 2 6 0 0.000000 -0.827746 0.000000 3 1 0 -1.118777 0.876333 0.912538 4 1 0 -1.118777 0.876333 -0.912538 5 1 0 0.065994 -1.419557 -0.912556 6 1 0 0.065994 -1.419557 0.912556 7 8 0 0.769182 0.396909 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1588398 21.9063118 13.8674704 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 22 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 74.6149748565 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 9.00D-03 NBF= 43 22 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 43 22 Initial guess from the checkpoint file: "H:\All Things Lab\Gaussian\hhc_h4c2o_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.890000 0.000000 0.000000 -0.455961 Ang= -54.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=3506197. 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) = -153.791512347 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.007900305 -0.001315617 0.000000000 2 6 0.005083138 -0.006186415 0.000000000 3 1 0.000733362 0.002012946 -0.001431062 4 1 0.000733362 0.002012946 0.001431062 5 1 -0.001376141 -0.001633893 0.001429694 6 1 -0.001376141 -0.001633893 -0.001429694 7 8 -0.011697884 0.006743926 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011697884 RMS 0.004006346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007834290 RMS 0.002910697 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.57D-03 DEPred=-8.86D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 5.0454D-01 1.0699D+00 Trust test= 9.67D-01 RLast= 3.57D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02620 0.04041 0.05882 0.15185 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25726 0.30882 Eigenvalues --- 0.31820 0.33229 0.33230 0.33230 0.33632 RFO step: Lambda=-8.90525105D-04 EMin= 2.61963778D-02 Quartic linear search produced a step of 0.08172. Iteration 1 RMS(Cart)= 0.02076593 RMS(Int)= 0.00047479 Iteration 2 RMS(Cart)= 0.00027265 RMS(Int)= 0.00040115 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00040115 ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78010 -0.00306 -0.00462 -0.01218 -0.01674 2.76336 R2 2.05916 0.00019 -0.00223 0.00053 -0.00171 2.05746 R3 2.05916 0.00019 -0.00223 0.00053 -0.00171 2.05746 R4 2.73292 -0.00783 -0.00848 -0.02564 -0.03415 2.69876 R5 2.05915 0.00020 -0.00224 0.00054 -0.00170 2.05745 R6 2.05915 0.00020 -0.00224 0.00054 -0.00170 2.05745 R7 2.73287 -0.00782 -0.00848 -0.02560 -0.03411 2.69876 A1 2.10650 -0.00216 0.00230 -0.02039 -0.01876 2.08775 A2 2.10650 -0.00216 0.00230 -0.02039 -0.01876 2.08775 A3 1.98520 0.00348 0.00288 0.02134 0.02340 2.00860 A4 2.01278 0.00008 -0.00535 0.01108 0.00553 2.01832 A5 2.01278 0.00008 -0.00535 0.01108 0.00553 2.01832 A6 2.10646 -0.00215 0.00232 -0.02037 -0.01872 2.08774 A7 2.10646 -0.00215 0.00232 -0.02037 -0.01872 2.08774 A8 1.98528 0.00347 0.00287 0.02129 0.02332 2.00860 A9 2.01276 0.00009 -0.00536 0.01112 0.00556 2.01832 A10 2.01276 0.00009 -0.00536 0.01112 0.00556 2.01832 D1 2.68350 -0.00124 0.01599 -0.04413 -0.02797 2.65554 D2 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 D3 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 D4 -2.68350 0.00124 -0.01599 0.04413 0.02797 -2.65554 Item Value Threshold Converged? Maximum Force 0.007834 0.000450 NO RMS Force 0.002911 0.000300 NO Maximum Displacement 0.040488 0.001800 NO RMS Displacement 0.020951 0.001200 NO Predicted change in Energy=-4.891969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.999764 -1.126060 0.000000 2 6 0 -3.268696 0.140384 0.000000 3 1 0 -4.466038 -1.478216 -0.918679 4 1 0 -4.466038 -1.478216 0.918679 5 1 0 -3.196943 0.720276 0.918679 6 1 0 -3.196943 0.720276 -0.918679 7 8 0 -2.571779 -1.106148 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462306 0.000000 3 H 1.088759 2.213021 0.000000 4 H 1.088759 2.213021 1.837358 0.000000 5 H 2.213018 1.088758 3.133664 2.538497 0.000000 6 H 2.213018 1.088758 2.538497 3.133664 1.837358 7 O 1.428124 1.428123 2.137902 2.137902 2.137902 6 7 6 H 0.000000 7 O 2.137902 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2O),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.819876 0.000000 2 6 0 -0.661634 -0.484187 0.000000 3 1 0 0.040351 1.402797 0.918679 4 1 0 0.040351 1.402797 -0.918679 5 1 0 -1.108221 -0.860994 -0.918679 6 1 0 -1.108221 -0.860994 0.918679 7 8 0 0.763193 -0.387217 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.6056515 22.2372060 14.1724951 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 22 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 75.2546363553 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 8.56D-03 NBF= 43 22 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 43 22 Initial guess from the checkpoint file: "H:\All Things Lab\Gaussian\hhc_h4c2o_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.890226 0.000000 0.000000 0.455519 Ang= 54.20 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=3506197. 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) = -153.791909938 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002894480 -0.003002581 0.000000000 2 6 0.001150816 0.004007125 0.000000000 3 1 -0.000238884 -0.000501420 -0.000713467 4 1 -0.000238884 -0.000501420 0.000713467 5 1 0.000315323 0.000458248 0.000713729 6 1 0.000315323 0.000458248 -0.000713729 7 8 0.001590785 -0.000918201 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004007125 RMS 0.001404437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004571482 RMS 0.001133628 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.98D-04 DEPred=-4.89D-04 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 8.4853D-01 2.4749D-01 Trust test= 8.13D-01 RLast= 8.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02638 0.04117 0.05965 0.15226 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.26453 0.31034 Eigenvalues --- 0.33229 0.33230 0.33230 0.33321 0.37242 RFO step: Lambda=-4.71142702D-05 EMin= 2.63808328D-02 Quartic linear search produced a step of -0.16403. Iteration 1 RMS(Cart)= 0.00531285 RMS(Int)= 0.00002290 Iteration 2 RMS(Cart)= 0.00000706 RMS(Int)= 0.00002151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002151 ClnCor: largest displacement from symmetrization is 6.63D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76336 0.00457 0.00275 0.00974 0.01248 2.77584 R2 2.05746 0.00087 0.00028 0.00215 0.00243 2.05989 R3 2.05746 0.00087 0.00028 0.00215 0.00243 2.05989 R4 2.69876 0.00109 0.00560 -0.00272 0.00288 2.70164 R5 2.05745 0.00087 0.00028 0.00216 0.00243 2.05989 R6 2.05745 0.00087 0.00028 0.00216 0.00243 2.05989 R7 2.69876 0.00109 0.00560 -0.00272 0.00288 2.70164 A1 2.08775 0.00017 0.00308 -0.00153 0.00158 2.08932 A2 2.08775 0.00017 0.00308 -0.00153 0.00158 2.08932 A3 2.00860 -0.00010 -0.00384 0.00390 0.00011 2.00870 A4 2.01832 0.00012 -0.00091 -0.00083 -0.00172 2.01660 A5 2.01832 0.00012 -0.00091 -0.00083 -0.00172 2.01660 A6 2.08774 0.00017 0.00307 -0.00152 0.00158 2.08932 A7 2.08774 0.00017 0.00307 -0.00152 0.00158 2.08932 A8 2.00860 -0.00010 -0.00383 0.00389 0.00011 2.00870 A9 2.01832 0.00012 -0.00091 -0.00083 -0.00172 2.01660 A10 2.01832 0.00012 -0.00091 -0.00083 -0.00172 2.01660 D1 2.65554 0.00052 0.00459 0.00300 0.00759 2.66312 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 -2.65554 -0.00052 -0.00459 -0.00300 -0.00759 -2.66312 Item Value Threshold Converged? Maximum Force 0.004571 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.010302 0.001800 NO RMS Displacement 0.005309 0.001200 NO Predicted change in Energy=-4.038763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003083 -1.127957 0.000000 2 6 0 -3.268718 0.144207 0.000000 3 1 0 -4.467459 -1.483667 -0.919797 4 1 0 -4.467459 -1.483667 0.919797 5 1 0 -3.192931 0.724234 0.919797 6 1 0 -3.192931 0.724234 -0.919797 7 8 0 -2.573618 -1.105086 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468909 0.000000 3 H 1.090046 2.221032 0.000000 4 H 1.090046 2.221032 1.839594 0.000000 5 H 2.221033 1.090047 3.143781 2.549363 0.000000 6 H 2.221033 1.090047 2.549363 3.143781 1.839594 7 O 1.429649 1.429649 2.139156 2.139156 2.139155 6 7 6 H 0.000000 7 O 2.139155 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2O),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662961 0.487743 0.000000 2 6 0 0.000000 -0.823049 0.000000 3 1 0 -1.106975 0.868566 0.919797 4 1 0 -1.106975 0.868566 -0.919797 5 1 0 0.043626 -1.406378 -0.919797 6 1 0 0.043626 -1.406378 0.919797 7 8 0 0.763058 0.385933 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.6247392 22.0623398 14.1135795 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 22 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 75.1154355825 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 8.71D-03 NBF= 43 22 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 43 22 Initial guess from the checkpoint file: "H:\All Things Lab\Gaussian\hhc_h4c2o_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.892071 0.000000 0.000000 -0.451895 Ang= -53.73 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3506197. 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) = -153.791949408 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000457283 -0.000284763 0.000000000 2 6 0.000018476 0.000538687 0.000000000 3 1 0.000053794 0.000130855 -0.000007534 4 1 0.000053794 0.000130855 0.000007534 5 1 -0.000086638 -0.000112199 0.000007566 6 1 -0.000086638 -0.000112199 -0.000007566 7 8 0.000504495 -0.000291237 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538687 RMS 0.000218273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335857 RMS 0.000132165 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.95D-05 DEPred=-4.04D-05 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4741D-02 Trust test= 9.77D-01 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02629 0.04093 0.06322 0.14704 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.27862 0.31035 Eigenvalues --- 0.33120 0.33229 0.33230 0.33230 0.36818 RFO step: Lambda=-1.64784105D-06 EMin= 2.62868183D-02 Quartic linear search produced a step of -0.00590. Iteration 1 RMS(Cart)= 0.00077806 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 9.77D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77584 0.00003 -0.00007 0.00035 0.00028 2.77611 R2 2.05989 -0.00006 -0.00001 -0.00015 -0.00016 2.05973 R3 2.05989 -0.00006 -0.00001 -0.00015 -0.00016 2.05973 R4 2.70164 0.00034 -0.00002 0.00111 0.00109 2.70273 R5 2.05989 -0.00006 -0.00001 -0.00015 -0.00016 2.05973 R6 2.05989 -0.00006 -0.00001 -0.00015 -0.00016 2.05973 R7 2.70164 0.00034 -0.00002 0.00111 0.00109 2.70273 A1 2.08932 -0.00011 -0.00001 -0.00074 -0.00075 2.08857 A2 2.08932 -0.00011 -0.00001 -0.00074 -0.00075 2.08857 A3 2.00870 0.00016 0.00000 0.00087 0.00087 2.00957 A4 2.01660 -0.00002 0.00001 0.00014 0.00015 2.01675 A5 2.01660 -0.00002 0.00001 0.00014 0.00015 2.01675 A6 2.08932 -0.00011 -0.00001 -0.00074 -0.00075 2.08857 A7 2.08932 -0.00011 -0.00001 -0.00074 -0.00075 2.08857 A8 2.00870 0.00016 0.00000 0.00087 0.00087 2.00957 A9 2.01660 -0.00002 0.00001 0.00014 0.00016 2.01675 A10 2.01660 -0.00002 0.00001 0.00014 0.00016 2.01675 D1 2.66312 -0.00011 -0.00004 -0.00122 -0.00126 2.66186 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.66312 0.00011 0.00004 0.00122 0.00126 -2.66186 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.001497 0.001800 YES RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-8.249831D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4689 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.09 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.4296 -DE/DX = 0.0003 ! ! R5 R(2,5) 1.09 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.09 -DE/DX = -0.0001 ! ! R7 R(2,7) 1.4296 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 119.7093 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 119.7093 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 115.0903 -DE/DX = 0.0002 ! ! A4 A(3,1,7) 115.5425 -DE/DX = 0.0 ! ! A5 A(4,1,7) 115.5425 -DE/DX = 0.0 ! ! A6 A(1,2,5) 119.7093 -DE/DX = -0.0001 ! ! A7 A(1,2,6) 119.7093 -DE/DX = -0.0001 ! ! A8 A(5,2,6) 115.0903 -DE/DX = 0.0002 ! ! A9 A(5,2,7) 115.5425 -DE/DX = 0.0 ! ! A10 A(6,2,7) 115.5425 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 152.5858 -DE/DX = -0.0001 ! ! D2 D(3,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0001 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -152.5858 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003083 -1.127957 0.000000 2 6 0 -3.268718 0.144207 0.000000 3 1 0 -4.467459 -1.483667 -0.919797 4 1 0 -4.467459 -1.483667 0.919797 5 1 0 -3.192931 0.724234 0.919797 6 1 0 -3.192931 0.724234 -0.919797 7 8 0 -2.573618 -1.105086 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468909 0.000000 3 H 1.090046 2.221032 0.000000 4 H 1.090046 2.221032 1.839594 0.000000 5 H 2.221033 1.090047 3.143781 2.549363 0.000000 6 H 2.221033 1.090047 2.549363 3.143781 1.839594 7 O 1.429649 1.429649 2.139156 2.139156 2.139155 6 7 6 H 0.000000 7 O 2.139155 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2O),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662961 0.487743 0.000000 2 6 0 0.000000 -0.823049 0.000000 3 1 0 -1.106975 0.868566 0.919797 4 1 0 -1.106975 0.868566 -0.919797 5 1 0 0.043626 -1.406378 -0.919797 6 1 0 0.043626 -1.406378 0.919797 7 8 0 0.763058 0.385933 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.6247392 22.0623398 14.1135795 ********************************************************************** 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 -- -19.15755 -10.24025 -10.23993 -1.06944 -0.67399 Alpha occ. eigenvalues -- -0.63263 -0.50900 -0.47978 -0.39302 -0.38492 Alpha occ. eigenvalues -- -0.31242 -0.26708 Alpha virt. eigenvalues -- 0.10477 0.10563 0.12408 0.14123 0.14993 Alpha virt. eigenvalues -- 0.21468 0.27843 0.45046 0.53834 0.55256 Alpha virt. eigenvalues -- 0.57657 0.62563 0.67326 0.78927 0.80447 Alpha virt. eigenvalues -- 0.87661 0.88184 0.93226 0.95983 0.96611 Alpha virt. eigenvalues -- 1.00792 1.33928 1.39788 1.40727 1.51440 Alpha virt. eigenvalues -- 1.55201 1.73482 1.76877 1.87713 1.90992 Alpha virt. eigenvalues -- 1.99222 2.03149 2.06351 2.16435 2.22444 Alpha virt. eigenvalues -- 2.28109 2.29898 2.38844 2.49483 2.62029 Alpha virt. eigenvalues -- 2.73779 2.73892 2.73920 2.83906 2.85966 Alpha virt. eigenvalues -- 3.00273 3.21288 3.33261 3.37861 3.57633 Alpha virt. eigenvalues -- 3.77129 4.29033 4.49610 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15755 -10.24025 -10.23993 -1.06944 -0.67399 1 1 C 1S 0.00001 0.70211 -0.70209 -0.08569 0.12206 2 2S 0.00030 0.03446 -0.03484 0.16272 -0.25300 3 2PX 0.00032 0.00080 -0.00075 0.11924 0.08088 4 2PY 0.00001 -0.00002 0.00049 -0.04506 0.07924 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00122 -0.00661 0.01416 0.05878 -0.21643 7 3PX -0.00074 -0.00004 0.00165 -0.00515 0.02403 8 3PY -0.00012 -0.00042 -0.00249 -0.00177 0.01999 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00021 -0.00627 0.00606 0.01717 0.02090 11 4YY 0.00002 -0.00679 0.00600 -0.00773 -0.00583 12 4ZZ 0.00008 -0.00646 0.00627 -0.01535 0.00008 13 4XY 0.00001 -0.00007 0.00042 -0.00860 0.01043 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.70190 0.70231 -0.08569 0.12206 17 2S 0.00030 0.03445 0.03485 0.16272 -0.25300 18 2PX 0.00020 0.00045 0.00005 0.03437 0.11176 19 2PY 0.00026 0.00065 0.00089 0.12274 0.01818 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00122 -0.00661 -0.01416 0.05878 -0.21643 22 3PX -0.00053 -0.00036 0.00103 -0.00448 0.03034 23 3PY -0.00052 0.00021 -0.00281 -0.00311 0.00751 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00010 -0.00666 -0.00637 -0.00610 0.01218 26 4YY 0.00013 -0.00639 -0.00570 0.01554 0.00289 27 4ZZ 0.00008 -0.00646 -0.00627 -0.01535 0.00008 28 4XY 0.00010 0.00026 -0.00016 0.01116 0.01783 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 0.00005 -0.00027 0.00003 0.02450 -0.09633 32 2S 0.00002 0.00162 -0.00155 -0.00021 -0.03375 33 3PX -0.00003 0.00003 -0.00001 0.00337 -0.00129 34 3PY 0.00003 -0.00001 0.00005 -0.00196 0.00372 35 3PZ 0.00003 0.00006 -0.00014 -0.00358 0.00636 36 4 H 1S 0.00005 -0.00027 0.00003 0.02450 -0.09633 37 2S 0.00002 0.00162 -0.00155 -0.00021 -0.03375 38 3PX -0.00003 0.00003 -0.00001 0.00337 -0.00129 39 3PY 0.00003 -0.00001 0.00005 -0.00196 0.00372 40 3PZ -0.00003 -0.00006 0.00014 0.00358 -0.00636 41 5 H 1S 0.00005 -0.00027 -0.00003 0.02450 -0.09633 42 2S 0.00002 0.00162 0.00155 -0.00021 -0.03375 43 3PX 0.00001 0.00001 -0.00004 0.00042 0.00223 44 3PY -0.00004 0.00003 0.00004 0.00388 -0.00324 45 3PZ -0.00003 -0.00006 -0.00014 0.00358 -0.00636 46 6 H 1S 0.00005 -0.00027 -0.00003 0.02450 -0.09633 47 2S 0.00002 0.00162 0.00155 -0.00021 -0.03375 48 3PX 0.00001 0.00001 -0.00004 0.00042 0.00223 49 3PY -0.00004 0.00003 0.00004 0.00388 -0.00324 50 3PZ 0.00003 0.00006 0.00014 -0.00358 0.00636 51 7 O 1S 0.99286 -0.00008 0.00000 -0.17925 -0.12322 52 2S 0.02612 0.00010 0.00000 0.39776 0.27705 53 2PX -0.00101 0.00004 -0.00012 -0.13399 0.08192 54 2PY -0.00051 0.00002 0.00024 -0.06777 0.04143 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.01066 0.00110 0.00000 0.37050 0.38467 57 3PX -0.00019 0.00096 0.00056 -0.06229 0.03006 58 3PY -0.00010 0.00049 -0.00112 -0.03151 0.01520 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XX -0.00788 -0.00074 0.00028 0.01389 -0.01160 61 4YY -0.00780 -0.00028 -0.00028 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0.00000 0.00000 0.00000 0.00040 51 7 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 52 2S -0.00002 -0.00026 0.00000 0.00000 0.00000 53 2PX 0.00001 0.00013 0.00000 0.00000 0.00000 54 2PY -0.00009 -0.00225 0.00000 0.00000 0.00000 55 2PZ -0.00009 -0.00309 0.00000 0.00000 0.00000 56 3S -0.00065 0.00017 -0.00001 0.00001 0.00000 57 3PX 0.00030 0.00093 -0.00001 -0.00001 0.00000 58 3PY -0.00184 -0.00677 0.00011 0.00011 -0.00001 59 3PZ -0.00270 -0.01362 0.00003 0.00004 0.00000 60 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 61 4YY 0.00003 0.00006 0.00000 0.00000 0.00000 62 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XY -0.00001 -0.00009 0.00000 0.00000 0.00000 64 4XZ -0.00001 -0.00008 0.00000 0.00000 0.00000 65 4YZ 0.00003 0.00003 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 O 1S 2.07970 52 2S -0.04314 0.51978 53 2PX 0.00000 0.00000 0.56053 54 2PY 0.00000 0.00000 0.00000 0.57451 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.85054 56 3S -0.04435 0.47279 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.16225 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.16275 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.30976 60 4XX -0.00042 -0.00296 0.00000 0.00000 0.00000 61 4YY -0.00046 -0.00216 0.00000 0.00000 0.00000 62 4ZZ -0.00033 -0.00668 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3S 0.82665 57 3PX 0.00000 0.19064 58 3PY 0.00000 0.00000 0.18460 59 3PZ 0.00000 0.00000 0.00000 0.45197 60 4XX -0.01474 0.00000 0.00000 0.00000 0.00384 61 4YY -0.00616 0.00000 0.00000 0.00000 -0.00009 62 4ZZ -0.00996 0.00000 0.00000 0.00000 0.00008 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4YY 0.00169 62 4ZZ 0.00008 0.00042 63 4XY 0.00000 0.00000 0.00179 64 4XZ 0.00000 0.00000 0.00000 0.00201 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 Gross orbital populations: 1 1 1 C 1S 1.99177 2 2S 0.70267 3 2PX 0.58639 4 2PY 0.71389 5 2PZ 0.75363 6 3S 0.53235 7 3PX 0.14832 8 3PY 0.26425 9 3PZ 0.28633 10 4XX 0.00375 11 4YY -0.00883 12 4ZZ -0.00477 13 4XY 0.01095 14 4XZ 0.01775 15 4YZ 0.00610 16 2 C 1S 1.99177 17 2S 0.70267 18 2PX 0.64554 19 2PY 0.65475 20 2PZ 0.75363 21 3S 0.53235 22 3PX 0.25774 23 3PY 0.15483 24 3PZ 0.28633 25 4XX -0.01686 26 4YY 0.00576 27 4ZZ -0.00477 28 4XY 0.01696 29 4XZ 0.00376 30 4YZ 0.02009 31 3 H 1S 0.53812 32 2S 0.33786 33 3PX 0.00262 34 3PY 0.00310 35 3PZ 0.00633 36 4 H 1S 0.53812 37 2S 0.33786 38 3PX 0.00262 39 3PY 0.00310 40 3PZ 0.00633 41 5 H 1S 0.53812 42 2S 0.33786 43 3PX 0.00233 44 3PY 0.00339 45 3PZ 0.00633 46 6 H 1S 0.53812 47 2S 0.33786 48 3PX 0.00233 49 3PY 0.00339 50 3PZ 0.00633 51 7 O 1S 1.99282 52 2S 0.92143 53 2PX 0.83517 54 2PY 0.84425 55 2PZ 1.16545 56 3S 1.04352 57 3PX 0.43892 58 3PY 0.46248 59 3PZ 0.72161 60 4XX 0.00881 61 4YY 0.00208 62 4ZZ -0.01628 63 4XY 0.01088 64 4XZ 0.00508 65 4YZ 0.00259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.787860 0.315121 0.383986 0.383986 -0.022068 -0.022068 2 C 0.315121 4.787859 -0.022068 -0.022068 0.383986 0.383986 3 H 0.383986 -0.022068 0.606776 -0.050664 0.000827 -0.001215 4 H 0.383986 -0.022068 -0.050664 0.606776 -0.001215 0.000827 5 H -0.022068 0.383986 0.000827 -0.001215 0.606777 -0.050664 6 H -0.022068 0.383986 -0.001215 0.000827 -0.050664 0.606777 7 O 0.177744 0.177744 -0.029623 -0.029623 -0.029623 -0.029623 7 1 C 0.177744 2 C 0.177744 3 H -0.029623 4 H -0.029623 5 H -0.029623 6 H -0.029623 7 O 8.201805 Mulliken charges: 1 1 C -0.004562 2 C -0.004561 3 H 0.111981 4 H 0.111981 5 H 0.111981 6 H 0.111981 7 O -0.438802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.219401 2 C 0.219402 7 O -0.438802 Electronic spatial extent (au): = 130.3144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7350 Y= -0.8775 Z= 0.0000 Tot= 1.9443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4889 YY= -17.1278 ZZ= -17.2268 XY= -1.6047 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5411 YY= 0.8200 ZZ= 0.7210 XY= -1.6047 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5946 YYY= 0.1786 ZZZ= 0.0000 XYY= 0.4022 XXY= 0.8313 XXZ= 0.0000 XZZ= -0.0589 YZZ= -0.0298 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.5164 YYYY= -71.3435 ZZZZ= -29.6759 XXXY= 3.3466 XXXZ= 0.0000 YYYX= 4.6913 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.0895 XXZZ= -14.6194 YYZZ= -15.2972 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4607 N-N= 7.511543558253D+01 E-N=-5.093523150660D+02 KE= 1.524142487205D+02 Symmetry A' KE= 1.436466179561D+02 Symmetry A" KE= 8.767630764404D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.157545 29.031918 2 O -10.240251 15.881190 3 O -10.239930 15.887899 4 O -1.069439 2.338575 5 O -0.673993 1.943935 6 O -0.632627 1.431348 7 O -0.509001 1.077957 8 O -0.479775 1.635386 9 O -0.393018 1.917091 10 O -0.384921 1.073393 11 O -0.312416 1.755968 12 O -0.267081 2.232465 13 V 0.104772 1.728488 14 V 0.105631 0.989654 15 V 0.124076 1.969655 16 V 0.141226 1.030105 17 V 0.149928 1.352780 18 V 0.214675 0.994282 19 V 0.278429 1.529831 20 V 0.450461 1.661830 21 V 0.538340 2.019494 22 V 0.552558 2.586710 23 V 0.576566 1.741627 24 V 0.625634 2.787065 25 V 0.673257 1.920820 26 V 0.789266 2.447502 27 V 0.804470 2.343436 28 V 0.876614 2.674556 29 V 0.881844 2.635606 30 V 0.932263 2.016854 31 V 0.959831 2.310232 32 V 0.966110 3.313590 33 V 1.007924 2.816648 34 V 1.339284 2.578230 35 V 1.397877 2.462775 36 V 1.407269 2.762105 37 V 1.514405 2.672002 38 V 1.552005 2.548045 39 V 1.734818 2.975197 40 V 1.768772 3.058011 41 V 1.877125 3.205393 42 V 1.909919 2.867070 43 V 1.992222 3.467747 44 V 2.031489 3.002000 45 V 2.063514 3.133666 46 V 2.164347 3.361792 47 V 2.224442 3.491071 48 V 2.281091 3.178318 49 V 2.298977 3.649068 50 V 2.388444 3.442360 51 V 2.494834 3.766000 52 V 2.620291 3.744978 53 V 2.737787 3.855530 54 V 2.738921 3.809446 55 V 2.739204 3.857450 56 V 2.839058 4.544150 57 V 2.859663 4.214116 58 V 3.002734 4.308433 59 V 3.212884 5.049207 60 V 3.332609 5.012496 61 V 3.378610 5.127703 62 V 3.576327 5.275565 63 V 3.771286 10.251637 64 V 4.290327 9.936521 65 V 4.496104 9.936765 Total kinetic energy from orbitals= 1.524142487205D+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: epoxy optimisation 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) 1.99930 -10.12399 2 C 1 S Val( 2S) 1.05472 -0.26463 3 C 1 S Ryd( 3S) 0.00277 1.06374 4 C 1 S Ryd( 4S) 0.00001 4.25179 5 C 1 px Val( 2p) 0.77807 -0.06641 6 C 1 px Ryd( 3p) 0.00380 0.54353 7 C 1 py Val( 2p) 1.07789 -0.09731 8 C 1 py Ryd( 3p) 0.00097 0.52371 9 C 1 pz Val( 2p) 1.22655 -0.08011 10 C 1 pz Ryd( 3p) 0.00290 0.79960 11 C 1 dxy Ryd( 3d) 0.00099 2.21202 12 C 1 dxz Ryd( 3d) 0.00173 2.40267 13 C 1 dyz Ryd( 3d) 0.00041 2.20769 14 C 1 dx2y2 Ryd( 3d) 0.00135 2.33768 15 C 1 dz2 Ryd( 3d) 0.00097 2.40801 16 C 2 S Cor( 1S) 1.99930 -10.12399 17 C 2 S Val( 2S) 1.05472 -0.26463 18 C 2 S Ryd( 3S) 0.00277 1.06375 19 C 2 S Ryd( 4S) 0.00001 4.25179 20 C 2 px Val( 2p) 0.93957 -0.10335 21 C 2 px Ryd( 3p) 0.00072 0.55178 22 C 2 py Val( 2p) 0.91639 -0.06038 23 C 2 py Ryd( 3p) 0.00405 0.51547 24 C 2 pz Val( 2p) 1.22655 -0.08011 25 C 2 pz Ryd( 3p) 0.00290 0.79960 26 C 2 dxy Ryd( 3d) 0.00139 2.36999 27 C 2 dxz Ryd( 3d) 0.00047 2.01798 28 C 2 dyz Ryd( 3d) 0.00166 2.59238 29 C 2 dx2y2 Ryd( 3d) 0.00094 2.17971 30 C 2 dz2 Ryd( 3d) 0.00097 2.40801 31 H 3 S Val( 1S) 0.78805 0.07184 32 H 3 S Ryd( 2S) 0.00125 0.60162 33 H 3 px Ryd( 2p) 0.00011 2.45388 34 H 3 py Ryd( 2p) 0.00015 2.37361 35 H 3 pz Ryd( 2p) 0.00034 2.81176 36 H 4 S Val( 1S) 0.78805 0.07184 37 H 4 S Ryd( 2S) 0.00125 0.60162 38 H 4 px Ryd( 2p) 0.00011 2.45388 39 H 4 py Ryd( 2p) 0.00015 2.37361 40 H 4 pz Ryd( 2p) 0.00034 2.81176 41 H 5 S Val( 1S) 0.78805 0.07184 42 H 5 S Ryd( 2S) 0.00125 0.60162 43 H 5 px Ryd( 2p) 0.00013 2.23605 44 H 5 py Ryd( 2p) 0.00013 2.59144 45 H 5 pz Ryd( 2p) 0.00034 2.81176 46 H 6 S Val( 1S) 0.78805 0.07184 47 H 6 S Ryd( 2S) 0.00125 0.60162 48 H 6 px Ryd( 2p) 0.00013 2.23605 49 H 6 py Ryd( 2p) 0.00013 2.59144 50 H 6 pz Ryd( 2p) 0.00034 2.81176 51 O 7 S Cor( 1S) 1.99987 -18.94671 52 O 7 S Val( 2S) 1.72262 -0.89558 53 O 7 S Ryd( 3S) 0.00069 1.84050 54 O 7 S Ryd( 4S) 0.00005 3.66884 55 O 7 px Val( 2p) 1.44977 -0.28780 56 O 7 px Ryd( 3p) 0.00114 1.02349 57 O 7 py Val( 2p) 1.42182 -0.25752 58 O 7 py Ryd( 3p) 0.00137 1.13329 59 O 7 pz Val( 2p) 1.91979 -0.27885 60 O 7 pz Ryd( 3p) 0.00239 1.00273 61 O 7 dxy Ryd( 3d) 0.00437 2.01780 62 O 7 dxz Ryd( 3d) 0.00367 1.87452 63 O 7 dyz Ryd( 3d) 0.00094 1.93263 64 O 7 dx2y2 Ryd( 3d) 0.00436 2.10835 65 O 7 dz2 Ryd( 3d) 0.00261 2.00799 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.15243 1.99930 4.13724 0.01589 6.15243 C 2 -0.15243 1.99930 4.13724 0.01589 6.15243 H 3 0.21008 0.00000 0.78805 0.00186 0.78992 H 4 0.21008 0.00000 0.78805 0.00186 0.78992 H 5 0.21008 0.00000 0.78805 0.00186 0.78992 H 6 0.21008 0.00000 0.78805 0.00186 0.78992 O 7 -0.53548 1.99987 6.51400 0.02161 8.53548 ======================================================================= * Total * 0.00000 5.99848 17.94069 0.06083 24.00000 Natural Population -------------------------------------------------------- Core 5.99848 ( 99.9746% of 6) Valence 17.94069 ( 99.6705% of 18) Natural Minimal Basis 23.93917 ( 99.7465% of 24) Natural Rydberg Basis 0.06083 ( 0.2535% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.08)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.05)2p( 3.08)3p( 0.01)3d( 0.01) H 3 1S( 0.79) H 4 1S( 0.79) H 5 1S( 0.79) H 6 1S( 0.79) O 7 [core]2S( 1.72)2p( 4.79)3d( 0.02) 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 23.82994 0.17006 3 7 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99847 ( 99.975% of 6) Valence Lewis 17.83147 ( 99.064% of 18) ================== ============================ Total Lewis 23.82994 ( 99.291% of 24) ----------------------------------------------------- Valence non-Lewis 0.13998 ( 0.583% of 24) Rydberg non-Lewis 0.03008 ( 0.125% of 24) ================== ============================ Total non-Lewis 0.17006 ( 0.709% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98160) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 24.04%)p 3.16( 75.89%)d 0.00( 0.07%) 0.0001 0.4902 -0.0128 -0.0004 0.0396 0.0077 -0.8702 0.0010 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0193 -0.0128 ( 50.00%) 0.7071* C 2 s( 24.04%)p 3.16( 75.89%)d 0.00( 0.07%) 0.0001 0.4902 -0.0128 -0.0004 -0.6775 0.0054 0.5476 0.0056 0.0000 0.0000 -0.0220 0.0000 0.0000 -0.0059 -0.0128 2. (1.99253) BD ( 1) C 1 - H 3 ( 61.13%) 0.7819* C 1 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) -0.0002 0.5505 0.0100 0.0005 -0.3311 -0.0048 0.2947 0.0069 0.7067 -0.0189 -0.0050 -0.0120 0.0091 -0.0012 0.0153 ( 38.87%) 0.6234* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 0.0089 -0.0080 -0.0190 3. (1.99253) BD ( 1) C 1 - H 4 ( 61.13%) 0.7819* C 1 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) -0.0002 0.5505 0.0100 0.0005 -0.3311 -0.0048 0.2947 0.0069 -0.7067 0.0189 -0.0050 0.0120 -0.0091 -0.0012 0.0153 ( 38.87%) 0.6234* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 0.0089 -0.0080 0.0190 4. (1.98147) BD ( 1) C 1 - O 7 ( 34.36%) 0.5862* C 1 s( 15.40%)p 5.48( 84.44%)d 0.01( 0.15%) 0.0001 0.3914 -0.0291 -0.0018 0.8805 0.0334 0.2608 0.0057 0.0000 0.0000 0.0015 0.0000 0.0000 0.0321 -0.0218 ( 65.64%) 0.8102* O 7 s( 16.94%)p 4.88( 82.70%)d 0.02( 0.37%) 0.0000 0.4113 -0.0132 0.0019 -0.8298 0.0045 0.3712 0.0260 0.0000 0.0000 0.0037 0.0000 0.0000 0.0513 -0.0319 5. (1.99253) BD ( 1) C 2 - H 5 ( 61.13%) 0.7819* C 2 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) -0.0002 0.5505 0.0100 0.0005 0.0412 0.0027 -0.4414 -0.0080 -0.7067 0.0189 -0.0027 -0.0002 0.0151 -0.0044 0.0153 ( 38.87%) 0.6234* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 -0.0012 0.0119 0.0190 6. (1.99253) BD ( 1) C 2 - H 6 ( 61.13%) 0.7819* C 2 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) -0.0002 0.5505 0.0100 0.0005 0.0412 0.0027 -0.4414 -0.0080 0.7067 -0.0189 -0.0027 0.0002 -0.0151 -0.0044 0.0153 ( 38.87%) 0.6234* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 -0.0012 0.0119 -0.0190 7. (1.98147) BD ( 1) C 2 - O 7 ( 34.36%) 0.5862* C 2 s( 15.40%)p 5.48( 84.44%)d 0.01( 0.15%) -0.0001 -0.3914 0.0291 0.0018 -0.7319 -0.0243 -0.5546 -0.0235 0.0000 0.0000 -0.0311 0.0000 0.0000 0.0081 0.0218 ( 65.64%) 0.8102* O 7 s( 16.94%)p 4.88( 82.70%)d 0.02( 0.37%) 0.0000 -0.4113 0.0132 -0.0019 0.1927 -0.0236 0.8883 0.0118 0.0000 0.0000 -0.0500 0.0000 0.0000 0.0117 0.0319 8. (1.99930) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99930) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99987) CR ( 1) O 7 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99226) LP ( 1) O 7 s( 66.11%)p 0.51( 33.84%)d 0.00( 0.05%) -0.0002 0.8130 0.0085 -0.0009 0.5191 -0.0034 0.2625 -0.0017 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0130 0.0075 12. (1.92457) LP ( 2) O 7 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0102 0.0000 -0.0435 -0.0220 0.0000 0.0000 13. (0.00567) RY*( 1) C 1 s( 29.08%)p 2.10( 61.15%)d 0.34( 9.77%) 0.0000 0.0115 0.5386 -0.0236 0.0396 -0.6972 -0.0086 0.3517 0.0000 0.0000 0.3096 0.0000 0.0000 -0.0373 -0.0217 14. (0.00246) RY*( 2) C 1 s( 0.00%)p 1.00( 81.04%)d 0.23( 18.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0333 0.8996 0.0000 0.3069 -0.3089 0.0000 0.0000 15. (0.00145) RY*( 3) C 1 s( 0.00%)p 1.00( 10.45%)d 8.57( 89.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 -0.3232 0.0000 0.9463 -0.0003 0.0000 0.0000 16. (0.00046) RY*( 4) C 1 s( 2.13%)p25.49( 54.24%)d20.51( 43.64%) 0.0000 -0.0033 0.0998 0.1064 -0.0205 0.5865 -0.0021 0.4449 0.0000 0.0000 0.6258 0.0000 0.0000 -0.1211 -0.1734 17. (0.00018) RY*( 5) C 1 s( 37.11%)p 0.34( 12.67%)d 1.35( 50.22%) 0.0000 0.0009 0.6085 0.0286 -0.0108 0.2811 -0.0197 -0.2172 0.0000 0.0000 -0.0970 0.0000 0.0000 0.6980 -0.0750 18. (0.00008) RY*( 6) C 1 s( 0.05%)p99.99( 60.09%)d99.99( 39.86%) 19. (0.00000) RY*( 7) C 1 s( 98.74%)p 0.01( 0.79%)d 0.00( 0.47%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 8.55%)d10.69( 91.45%) 21. (0.00000) RY*( 9) C 1 s( 32.21%)p 0.27( 8.59%)d 1.84( 59.20%) 22. (0.00000) RY*(10) C 1 s( 0.60%)p 4.70( 2.83%)d99.99( 96.57%) 23. (0.00567) RY*( 1) C 2 s( 29.08%)p 2.10( 61.15%)d 0.34( 9.77%) 0.0000 0.0115 0.5386 -0.0236 0.0166 -0.1298 0.0370 -0.7701 0.0000 0.0000 0.0566 0.0000 0.0000 0.3067 -0.0217 24. (0.00246) RY*( 2) C 2 s( 0.00%)p 1.00( 81.04%)d 0.23( 18.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0333 0.8996 0.0000 -0.0669 0.4302 0.0000 0.0000 25. (0.00145) RY*( 3) C 2 s( 0.00%)p 1.00( 10.45%)d 8.57( 89.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 -0.3232 0.0000 0.5605 0.7624 0.0000 0.0000 26. (0.00046) RY*( 4) C 2 s( 2.13%)p25.49( 54.24%)d20.50( 43.63%) 0.0000 -0.0033 0.0998 0.1064 -0.0138 0.7059 -0.0152 0.2088 0.0000 0.0000 0.0706 0.0000 0.0000 0.6335 -0.1734 27. (0.00018) RY*( 5) C 2 s( 37.11%)p 0.34( 12.67%)d 1.35( 50.22%) 0.0000 0.0009 0.6085 0.0286 -0.0223 -0.0084 0.0029 0.3551 0.0000 0.0000 0.6374 0.0000 0.0000 -0.3004 -0.0750 28. (0.00008) RY*( 6) C 2 s( 0.05%)p99.99( 60.09%)d99.99( 39.86%) 29. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 8.55%)d10.69( 91.45%) 30. (0.00000) RY*( 8) C 2 s( 98.72%)p 0.01( 0.76%)d 0.01( 0.52%) 31. (0.00000) RY*( 9) C 2 s( 32.50%)p 0.27( 8.92%)d 1.80( 58.58%) 32. (0.00000) RY*(10) C 2 s( 0.33%)p 7.61( 2.53%)d99.99( 97.14%) 33. (0.00129) RY*( 1) H 3 s( 98.19%)p 0.02( 1.81%) -0.0033 0.9909 0.0975 0.0497 0.0783 34. (0.00012) RY*( 2) H 3 s( 0.80%)p99.99( 99.20%) -0.0018 0.0896 -0.5142 -0.8517 0.0475 35. (0.00004) RY*( 3) H 3 s( 1.02%)p97.34( 98.98%) 36. (0.00001) RY*( 4) H 3 s( 0.04%)p99.99( 99.96%) 37. (0.00129) RY*( 1) H 4 s( 98.19%)p 0.02( 1.81%) -0.0033 0.9909 0.0975 0.0497 -0.0783 38. (0.00012) RY*( 2) H 4 s( 0.80%)p99.99( 99.20%) -0.0018 0.0896 -0.5142 -0.8517 -0.0475 39. (0.00004) RY*( 3) H 4 s( 1.02%)p97.34( 98.98%) 40. (0.00001) RY*( 4) H 4 s( 0.04%)p99.99( 99.96%) 41. (0.00129) RY*( 1) H 5 s( 98.19%)p 0.02( 1.81%) -0.0033 0.9909 0.0979 0.0491 -0.0783 42. (0.00012) RY*( 2) H 5 s( 0.80%)p99.99( 99.20%) -0.0018 0.0896 -0.9907 0.0906 -0.0475 43. (0.00004) RY*( 3) H 5 s( 1.02%)p97.34( 98.98%) 44. (0.00001) RY*( 4) H 5 s( 0.04%)p99.99( 99.96%) 45. (0.00129) RY*( 1) H 6 s( 98.19%)p 0.02( 1.81%) -0.0033 0.9909 0.0979 0.0491 0.0783 46. (0.00012) RY*( 2) H 6 s( 0.80%)p99.99( 99.20%) -0.0018 0.0896 -0.9907 0.0906 0.0475 47. (0.00004) RY*( 3) H 6 s( 1.02%)p97.34( 98.98%) 48. (0.00001) RY*( 4) H 6 s( 0.04%)p99.99( 99.96%) 49. (0.00223) RY*( 1) O 7 s( 0.00%)p 1.00( 98.63%)d 0.01( 1.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.9931 0.0000 -0.1046 -0.0529 0.0000 0.0000 50. (0.00104) RY*( 2) O 7 s( 3.16%)p18.04( 56.96%)d12.63( 39.88%) 0.0000 0.0002 0.1414 0.1075 -0.0193 0.6732 -0.0098 0.3405 0.0000 0.0000 -0.5067 0.0000 0.0000 -0.3728 0.0550 51. (0.00019) RY*( 3) O 7 s( 0.00%)p 1.00( 98.73%)d 0.01( 1.27%) 0.0000 0.0000 0.0000 0.0000 0.0107 -0.4483 -0.0211 0.8864 0.0000 0.0000 0.0668 0.0000 0.0000 -0.0908 0.0000 52. (0.00016) RY*( 4) O 7 s( 61.88%)p 0.13( 8.27%)d 0.48( 29.85%) 0.0000 -0.0039 0.6383 0.4598 -0.0042 -0.2566 -0.0021 -0.1298 0.0000 0.0000 -0.1354 0.0000 0.0000 -0.0996 -0.5198 53. (0.00001) RY*( 5) O 7 s( 39.02%)p 0.01( 0.26%)d 1.56( 60.72%) 54. (0.00001) RY*( 6) O 7 s( 5.74%)p 2.41( 13.87%)d13.99( 80.39%) 55. (0.00001) RY*( 7) O 7 s( 0.47%)p47.87( 22.52%)d99.99( 77.01%) 56. (0.00000) RY*( 8) O 7 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 57. (0.00000) RY*( 9) O 7 s( 89.75%)p 0.00( 0.15%)d 0.11( 10.11%) 58. (0.00000) RY*(10) O 7 s( 0.00%)p 1.00( 1.29%)d76.76( 98.71%) 59. (0.00838) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 24.04%)p 3.16( 75.89%)d 0.00( 0.07%) 0.0001 0.4902 -0.0128 -0.0004 0.0396 0.0077 -0.8702 0.0010 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0193 -0.0128 ( 50.00%) -0.7071* C 2 s( 24.04%)p 3.16( 75.89%)d 0.00( 0.07%) 0.0001 0.4902 -0.0128 -0.0004 -0.6775 0.0054 0.5476 0.0056 0.0000 0.0000 -0.0220 0.0000 0.0000 -0.0059 -0.0128 60. (0.02288) BD*( 1) C 1 - H 3 ( 38.87%) 0.6234* C 1 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) 0.0002 -0.5505 -0.0100 -0.0005 0.3311 0.0048 -0.2947 -0.0069 -0.7067 0.0189 0.0050 0.0120 -0.0091 0.0012 -0.0153 ( 61.13%) -0.7819* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 -0.0089 0.0080 0.0190 61. (0.02288) BD*( 1) C 1 - H 4 ( 38.87%) 0.6234* C 1 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) 0.0002 -0.5505 -0.0100 -0.0005 0.3311 0.0048 -0.2947 -0.0069 0.7067 -0.0189 0.0050 -0.0120 0.0091 0.0012 -0.0153 ( 61.13%) -0.7819* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 -0.0089 0.0080 -0.0190 62. (0.02004) BD*( 1) C 1 - O 7 ( 65.64%) 0.8102* C 1 s( 15.40%)p 5.48( 84.44%)d 0.01( 0.15%) 0.0001 0.3914 -0.0291 -0.0018 0.8805 0.0334 0.2608 0.0057 0.0000 0.0000 0.0015 0.0000 0.0000 0.0321 -0.0218 ( 34.36%) -0.5862* O 7 s( 16.94%)p 4.88( 82.70%)d 0.02( 0.37%) 0.0000 0.4113 -0.0132 0.0019 -0.8298 0.0045 0.3712 0.0260 0.0000 0.0000 0.0037 0.0000 0.0000 0.0513 -0.0319 63. (0.02288) BD*( 1) C 2 - H 5 ( 38.87%) 0.6234* C 2 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) 0.0002 -0.5505 -0.0100 -0.0005 -0.0412 -0.0027 0.4414 0.0080 0.7067 -0.0189 0.0027 0.0002 -0.0151 0.0044 -0.0153 ( 61.13%) -0.7819* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 0.0012 -0.0119 -0.0190 64. (0.02288) BD*( 1) C 2 - H 6 ( 38.87%) 0.6234* C 2 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) 0.0002 -0.5505 -0.0100 -0.0005 -0.0412 -0.0027 0.4414 0.0080 -0.7067 0.0189 0.0027 -0.0002 0.0151 0.0044 -0.0153 ( 61.13%) -0.7819* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 0.0012 -0.0119 0.0190 65. (0.02004) BD*( 1) C 2 - O 7 ( 65.64%) 0.8102* C 2 s( 15.40%)p 5.48( 84.44%)d 0.01( 0.15%) -0.0001 -0.3914 0.0291 0.0018 -0.7319 -0.0243 -0.5546 -0.0235 0.0000 0.0000 -0.0311 0.0000 0.0000 0.0081 0.0218 ( 34.36%) -0.5862* O 7 s( 16.94%)p 4.88( 82.70%)d 0.02( 0.37%) 0.0000 -0.4113 0.0132 -0.0019 0.1927 -0.0236 0.8883 0.0118 0.0000 0.0000 -0.0500 0.0000 0.0000 0.0117 0.0319 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 296.8 90.0 273.1 23.7 90.0 140.5 23.7 2. BD ( 1) C 1 - H 3 32.5 139.4 33.3 138.1 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 147.5 139.4 146.7 138.1 1.1 -- -- -- 4. BD ( 1) C 1 - O 7 90.0 355.9 90.0 16.3 20.3 90.0 154.3 21.6 5. BD ( 1) C 2 - H 5 147.5 274.3 146.7 275.6 1.1 -- -- -- 6. BD ( 1) C 2 - H 6 32.5 274.3 33.3 275.6 1.1 -- -- -- 7. BD ( 1) C 2 - O 7 90.0 57.7 90.0 37.4 20.3 90.0 259.4 21.6 11. LP ( 1) O 7 -- -- 90.0 26.8 -- -- -- -- 12. LP ( 2) O 7 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 50. RY*( 2) O 7 0.78 1.85 0.034 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 1 - O 7 1.14 0.84 0.028 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 2 - O 7 1.14 0.84 0.028 2. BD ( 1) C 1 - H 3 / 24. RY*( 2) C 2 0.72 1.72 0.031 2. BD ( 1) C 1 - H 3 / 63. BD*( 1) C 2 - H 5 1.79 1.00 0.038 2. BD ( 1) C 1 - H 3 / 65. BD*( 1) C 2 - O 7 0.87 0.78 0.023 3. BD ( 1) C 1 - H 4 / 24. RY*( 2) C 2 0.72 1.72 0.031 3. BD ( 1) C 1 - H 4 / 64. BD*( 1) C 2 - H 6 1.79 1.00 0.038 3. BD ( 1) C 1 - H 4 / 65. BD*( 1) C 2 - O 7 0.87 0.78 0.023 4. BD ( 1) C 1 - O 7 / 23. RY*( 1) C 2 0.67 1.50 0.028 4. BD ( 1) C 1 - O 7 / 26. RY*( 4) C 2 0.53 1.97 0.029 4. BD ( 1) C 1 - O 7 / 59. BD*( 1) C 1 - C 2 2.92 1.05 0.049 4. BD ( 1) C 1 - O 7 / 63. BD*( 1) C 2 - H 5 2.08 1.14 0.044 4. BD ( 1) C 1 - O 7 / 64. BD*( 1) C 2 - H 6 2.08 1.14 0.044 4. BD ( 1) C 1 - O 7 / 65. BD*( 1) C 2 - O 7 4.84 0.93 0.060 5. BD ( 1) C 2 - H 5 / 14. RY*( 2) C 1 0.72 1.72 0.031 5. BD ( 1) C 2 - H 5 / 60. BD*( 1) C 1 - H 3 1.79 1.00 0.038 5. BD ( 1) C 2 - H 5 / 62. BD*( 1) C 1 - O 7 0.87 0.78 0.023 6. BD ( 1) C 2 - H 6 / 14. RY*( 2) C 1 0.72 1.72 0.031 6. BD ( 1) C 2 - H 6 / 61. BD*( 1) C 1 - H 4 1.79 1.00 0.038 6. BD ( 1) C 2 - H 6 / 62. BD*( 1) C 1 - O 7 0.87 0.78 0.023 7. BD ( 1) C 2 - O 7 / 13. RY*( 1) C 1 0.67 1.50 0.028 7. BD ( 1) C 2 - O 7 / 16. RY*( 4) C 1 0.53 1.97 0.029 7. BD ( 1) C 2 - O 7 / 59. BD*( 1) C 1 - C 2 2.92 1.05 0.049 7. BD ( 1) C 2 - O 7 / 60. BD*( 1) C 1 - H 3 2.08 1.14 0.044 7. BD ( 1) C 2 - O 7 / 61. BD*( 1) C 1 - H 4 2.08 1.14 0.044 7. BD ( 1) C 2 - O 7 / 62. BD*( 1) C 1 - O 7 4.84 0.93 0.060 8. CR ( 1) C 1 / 23. RY*( 1) C 2 1.20 10.94 0.102 8. CR ( 1) C 1 / 65. BD*( 1) C 2 - O 7 0.96 10.37 0.090 9. CR ( 1) C 2 / 13. RY*( 1) C 1 1.20 10.94 0.102 9. CR ( 1) C 2 / 62. BD*( 1) C 1 - O 7 0.96 10.37 0.090 10. CR ( 1) O 7 / 13. RY*( 1) C 1 1.01 19.77 0.126 10. CR ( 1) O 7 / 23. RY*( 1) C 2 1.01 19.77 0.126 11. LP ( 1) O 7 / 13. RY*( 1) C 1 3.16 1.54 0.062 11. LP ( 1) O 7 / 23. RY*( 1) C 2 3.16 1.54 0.062 12. LP ( 2) O 7 / 15. RY*( 3) C 1 0.96 2.48 0.044 12. LP ( 2) O 7 / 25. RY*( 3) C 2 0.96 2.48 0.044 12. LP ( 2) O 7 / 60. BD*( 1) C 1 - H 3 5.53 0.74 0.058 12. LP ( 2) O 7 / 61. BD*( 1) C 1 - H 4 5.53 0.74 0.058 12. LP ( 2) O 7 / 63. BD*( 1) C 2 - H 5 5.53 0.74 0.058 12. LP ( 2) O 7 / 64. BD*( 1) C 2 - H 6 5.53 0.74 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - C 2 1.98160 -0.58595 62(g),65(g),50(v) 2. BD ( 1) C 1 - H 3 1.99253 -0.53451 63(v),65(v),24(v) 3. BD ( 1) C 1 - H 4 1.99253 -0.53451 64(v),65(v),24(v) 4. BD ( 1) C 1 - O 7 1.98147 -0.67862 65(g),59(g),63(v),64(v) 23(v),26(v) 5. BD ( 1) C 2 - H 5 1.99253 -0.53451 60(v),62(v),14(v) 6. BD ( 1) C 2 - H 6 1.99253 -0.53451 61(v),62(v),14(v) 7. BD ( 1) C 2 - O 7 1.98147 -0.67862 62(g),59(g),60(v),61(v) 13(v),16(v) 8. CR ( 1) C 1 1.99930 -10.12420 23(v),65(v) 9. CR ( 1) C 2 1.99930 -10.12420 13(v),62(v) 10. CR ( 1) O 7 1.99987 -18.94726 13(v),23(v) 11. LP ( 1) O 7 1.99226 -0.72115 13(v),23(v) 12. LP ( 2) O 7 1.92457 -0.28121 60(v),61(v),63(v),64(v) 15(v),25(v) 13. RY*( 1) C 1 0.00567 0.82001 14. RY*( 2) C 1 0.00246 1.18674 15. RY*( 3) C 1 0.00145 2.19723 16. RY*( 4) C 1 0.00046 1.29631 17. RY*( 5) C 1 0.00018 1.64144 18. RY*( 6) C 1 0.00008 1.18830 19. RY*( 7) C 1 0.00000 4.20880 20. RY*( 8) C 1 0.00000 2.02142 21. RY*( 9) C 1 0.00000 1.81046 22. RY*( 10) C 1 0.00000 2.35095 23. RY*( 1) C 2 0.00567 0.82001 24. RY*( 2) C 2 0.00246 1.18675 25. RY*( 3) C 2 0.00145 2.19722 26. RY*( 4) C 2 0.00046 1.29630 27. RY*( 5) C 2 0.00018 1.64144 28. RY*( 6) C 2 0.00008 1.18830 29. RY*( 7) C 2 0.00000 2.02142 30. RY*( 8) C 2 0.00000 4.20699 31. RY*( 9) C 2 0.00000 1.80471 32. RY*( 10) C 2 0.00000 2.35850 33. RY*( 1) H 3 0.00129 0.62400 34. RY*( 2) H 3 0.00012 2.22635 35. RY*( 3) H 3 0.00004 2.46079 36. RY*( 4) H 3 0.00001 2.92242 37. RY*( 1) H 4 0.00129 0.62400 38. RY*( 2) H 4 0.00012 2.22635 39. RY*( 3) H 4 0.00004 2.46079 40. RY*( 4) H 4 0.00001 2.92242 41. RY*( 1) H 5 0.00129 0.62400 42. RY*( 2) H 5 0.00012 2.22635 43. RY*( 3) H 5 0.00004 2.46079 44. RY*( 4) H 5 0.00001 2.92242 45. RY*( 1) H 6 0.00129 0.62400 46. RY*( 2) H 6 0.00012 2.22635 47. RY*( 3) H 6 0.00004 2.46079 48. RY*( 4) H 6 0.00001 2.92242 49. RY*( 1) O 7 0.00223 0.99459 50. RY*( 2) O 7 0.00104 1.26179 51. RY*( 3) O 7 0.00019 1.22767 52. RY*( 4) O 7 0.00016 2.16785 53. RY*( 5) O 7 0.00001 1.63171 54. RY*( 6) O 7 0.00001 2.02158 55. RY*( 7) O 7 0.00001 2.00615 56. RY*( 8) O 7 0.00000 1.93493 57. RY*( 9) O 7 0.00000 3.48188 58. RY*( 10) O 7 0.00000 1.88273 59. BD*( 1) C 1 - C 2 0.00838 0.36899 60. BD*( 1) C 1 - H 3 0.02288 0.46311 61. BD*( 1) C 1 - H 4 0.02288 0.46311 62. BD*( 1) C 1 - O 7 0.02004 0.24997 63. BD*( 1) C 2 - H 5 0.02288 0.46311 64. BD*( 1) C 2 - H 6 0.02288 0.46311 65. BD*( 1) C 2 - O 7 0.02004 0.24997 ------------------------------- Total Lewis 23.82994 ( 99.2914%) Valence non-Lewis 0.13998 ( 0.5832%) Rydberg non-Lewis 0.03008 ( 0.1254%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d,p)|C2H4O1|HHC16|17- Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||epoxy optimisation||0,1|C,-4.0030833233,-1 .1279574295,0.|C,-3.2687175181,0.1442067739,0.|H,-4.4674592173,-1.4836 674812,-0.9197970851|H,-4.4674592173,-1.4836674812,0.9197970851|H,-3.1 92931072,0.7242337015,0.9197971064|H,-3.192931072,0.7242337015,-0.9197 971064|O,-2.5736177702,-1.1050856149,0.||Version=EM64W-G09RevD.01|Stat e=1-A'|HF=-153.7919494|RMSD=1.118e-009|RMSF=2.183e-004|Dipole=-0.66248 57,0.3824241,0.|Quadrupole=-1.0087706,0.472697,0.5360736,1.2825793,0., 0.|PG=CS [SG(C2O1),X(H4)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 10:17:25 2017. 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: "H:\All Things Lab\Gaussian\hhc_h4c2o_opt_pop.chk" ------------------ epoxy optimisation ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.0030833233,-1.1279574295,0. C,0,-3.2687175181,0.1442067739,0. H,0,-4.4674592173,-1.4836674812,-0.9197970851 H,0,-4.4674592173,-1.4836674812,0.9197970851 H,0,-3.192931072,0.7242337015,0.9197971064 H,0,-3.192931072,0.7242337015,-0.9197971064 O,0,-2.5736177702,-1.1050856149,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4689 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.09 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.4296 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.09 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.09 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.4296 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7093 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7093 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.0903 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 115.5425 calculate D2E/DX2 analytically ! ! A5 A(4,1,7) 115.5425 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 119.7093 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 119.7093 calculate D2E/DX2 analytically ! ! A8 A(5,2,6) 115.0903 calculate D2E/DX2 analytically ! ! A9 A(5,2,7) 115.5425 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 115.5425 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 152.5858 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0001 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -152.5858 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 -4.003083 -1.127957 0.000000 2 6 0 -3.268718 0.144207 0.000000 3 1 0 -4.467459 -1.483667 -0.919797 4 1 0 -4.467459 -1.483667 0.919797 5 1 0 -3.192931 0.724234 0.919797 6 1 0 -3.192931 0.724234 -0.919797 7 8 0 -2.573618 -1.105086 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468909 0.000000 3 H 1.090046 2.221032 0.000000 4 H 1.090046 2.221032 1.839594 0.000000 5 H 2.221033 1.090047 3.143781 2.549363 0.000000 6 H 2.221033 1.090047 2.549363 3.143781 1.839594 7 O 1.429649 1.429649 2.139156 2.139156 2.139155 6 7 6 H 0.000000 7 O 2.139155 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2O),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662961 0.487743 0.000000 2 6 0 0.000000 -0.823049 0.000000 3 1 0 -1.106975 0.868566 0.919797 4 1 0 -1.106975 0.868566 -0.919797 5 1 0 0.043626 -1.406378 -0.919797 6 1 0 0.043626 -1.406378 0.919797 7 8 0 0.763058 0.385933 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.6247392 22.0623398 14.1135795 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 22 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 75.1154355825 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 8.71D-03 NBF= 43 22 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 43 22 Initial guess from the checkpoint file: "H:\All Things Lab\Gaussian\hhc_h4c2o_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=3506197. 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) = -153.791949408 A.U. after 1 cycles NFock= 1 Conv=0.32D-09 -V/T= 2.0090 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 symmetry-blocked form, NReq=3477019. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 3.53D-15 5.56D-09 XBig12= 1.59D+01 2.26D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.53D-15 5.56D-09 XBig12= 2.83D+00 6.13D-01. 18 vectors produced by pass 2 Test12= 3.53D-15 5.56D-09 XBig12= 2.03D-02 5.67D-02. 18 vectors produced by pass 3 Test12= 3.53D-15 5.56D-09 XBig12= 4.89D-05 1.75D-03. 18 vectors produced by pass 4 Test12= 3.53D-15 5.56D-09 XBig12= 7.13D-08 5.47D-05. 11 vectors produced by pass 5 Test12= 3.53D-15 5.56D-09 XBig12= 9.17D-11 2.03D-06. 3 vectors produced by pass 6 Test12= 3.53D-15 5.56D-09 XBig12= 1.18D-13 7.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 104 with 18 vectors. Isotropic polarizability for W= 0.000000 23.11 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 -- -19.15755 -10.24025 -10.23993 -1.06944 -0.67399 Alpha occ. eigenvalues -- -0.63263 -0.50900 -0.47978 -0.39302 -0.38492 Alpha occ. eigenvalues -- -0.31242 -0.26708 Alpha virt. eigenvalues -- 0.10477 0.10563 0.12408 0.14123 0.14993 Alpha virt. eigenvalues -- 0.21468 0.27843 0.45046 0.53834 0.55256 Alpha virt. eigenvalues -- 0.57657 0.62563 0.67326 0.78927 0.80447 Alpha virt. eigenvalues -- 0.87661 0.88184 0.93226 0.95983 0.96611 Alpha virt. eigenvalues -- 1.00792 1.33928 1.39788 1.40727 1.51440 Alpha virt. eigenvalues -- 1.55201 1.73482 1.76877 1.87713 1.90992 Alpha virt. eigenvalues -- 1.99222 2.03149 2.06351 2.16435 2.22444 Alpha virt. eigenvalues -- 2.28109 2.29898 2.38844 2.49483 2.62029 Alpha virt. eigenvalues -- 2.73779 2.73892 2.73920 2.83906 2.85966 Alpha virt. eigenvalues -- 3.00273 3.21288 3.33261 3.37861 3.57633 Alpha virt. eigenvalues -- 3.77129 4.29033 4.49610 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15755 -10.24025 -10.23993 -1.06944 -0.67399 1 1 C 1S 0.00001 0.70209 -0.70211 -0.08569 0.12206 2 2S 0.00030 0.03446 -0.03484 0.16272 -0.25300 3 2PX 0.00032 0.00080 -0.00075 0.11924 0.08088 4 2PY 0.00001 -0.00002 0.00049 -0.04506 0.07924 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00122 -0.00661 0.01416 0.05878 -0.21643 7 3PX -0.00074 -0.00004 0.00165 -0.00515 0.02403 8 3PY -0.00012 -0.00042 -0.00249 -0.00177 0.01999 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00021 -0.00627 0.00606 0.01717 0.02090 11 4YY 0.00002 -0.00679 0.00600 -0.00773 -0.00583 12 4ZZ 0.00008 -0.00646 0.00627 -0.01535 0.00008 13 4XY 0.00001 -0.00007 0.00042 -0.00860 0.01043 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.70191 0.70229 -0.08569 0.12206 17 2S 0.00030 0.03445 0.03485 0.16272 -0.25300 18 2PX 0.00020 0.00045 0.00005 0.03437 0.11176 19 2PY 0.00026 0.00065 0.00089 0.12274 0.01818 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 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0.16225 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.16275 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.30976 60 4XX -0.00042 -0.00296 0.00000 0.00000 0.00000 61 4YY -0.00046 -0.00216 0.00000 0.00000 0.00000 62 4ZZ -0.00033 -0.00668 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3S 0.82665 57 3PX 0.00000 0.19064 58 3PY 0.00000 0.00000 0.18460 59 3PZ 0.00000 0.00000 0.00000 0.45197 60 4XX -0.01474 0.00000 0.00000 0.00000 0.00384 61 4YY -0.00616 0.00000 0.00000 0.00000 -0.00009 62 4ZZ -0.00996 0.00000 0.00000 0.00000 0.00008 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4YY 0.00169 62 4ZZ 0.00008 0.00042 63 4XY 0.00000 0.00000 0.00179 64 4XZ 0.00000 0.00000 0.00000 0.00201 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 Gross orbital populations: 1 1 1 C 1S 1.99177 2 2S 0.70267 3 2PX 0.58639 4 2PY 0.71389 5 2PZ 0.75363 6 3S 0.53235 7 3PX 0.14832 8 3PY 0.26425 9 3PZ 0.28633 10 4XX 0.00375 11 4YY -0.00883 12 4ZZ -0.00477 13 4XY 0.01095 14 4XZ 0.01775 15 4YZ 0.00610 16 2 C 1S 1.99177 17 2S 0.70267 18 2PX 0.64554 19 2PY 0.65475 20 2PZ 0.75363 21 3S 0.53235 22 3PX 0.25774 23 3PY 0.15483 24 3PZ 0.28633 25 4XX -0.01686 26 4YY 0.00576 27 4ZZ -0.00477 28 4XY 0.01696 29 4XZ 0.00376 30 4YZ 0.02009 31 3 H 1S 0.53812 32 2S 0.33786 33 3PX 0.00262 34 3PY 0.00310 35 3PZ 0.00633 36 4 H 1S 0.53812 37 2S 0.33786 38 3PX 0.00262 39 3PY 0.00310 40 3PZ 0.00633 41 5 H 1S 0.53812 42 2S 0.33786 43 3PX 0.00233 44 3PY 0.00339 45 3PZ 0.00633 46 6 H 1S 0.53812 47 2S 0.33786 48 3PX 0.00233 49 3PY 0.00339 50 3PZ 0.00633 51 7 O 1S 1.99282 52 2S 0.92143 53 2PX 0.83517 54 2PY 0.84425 55 2PZ 1.16545 56 3S 1.04352 57 3PX 0.43892 58 3PY 0.46248 59 3PZ 0.72161 60 4XX 0.00881 61 4YY 0.00208 62 4ZZ -0.01628 63 4XY 0.01088 64 4XZ 0.00508 65 4YZ 0.00259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.787860 0.315121 0.383986 0.383986 -0.022068 -0.022068 2 C 0.315121 4.787859 -0.022068 -0.022068 0.383986 0.383986 3 H 0.383986 -0.022068 0.606776 -0.050664 0.000827 -0.001215 4 H 0.383986 -0.022068 -0.050664 0.606776 -0.001215 0.000827 5 H -0.022068 0.383986 0.000827 -0.001215 0.606777 -0.050664 6 H -0.022068 0.383986 -0.001215 0.000827 -0.050664 0.606777 7 O 0.177744 0.177744 -0.029623 -0.029623 -0.029623 -0.029623 7 1 C 0.177744 2 C 0.177744 3 H -0.029623 4 H -0.029623 5 H -0.029623 6 H -0.029623 7 O 8.201805 Mulliken charges: 1 1 C -0.004562 2 C -0.004561 3 H 0.111981 4 H 0.111981 5 H 0.111981 6 H 0.111981 7 O -0.438802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.219401 2 C 0.219402 7 O -0.438802 APT charges: 1 1 C 0.303227 2 C 0.303236 3 H -0.027302 4 H -0.027302 5 H -0.027301 6 H -0.027301 7 O -0.497257 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.248624 2 C 0.248633 7 O -0.497257 Electronic spatial extent (au): = 130.3144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7350 Y= -0.8775 Z= 0.0000 Tot= 1.9443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4889 YY= -17.1278 ZZ= -17.2268 XY= -1.6047 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5411 YY= 0.8200 ZZ= 0.7210 XY= -1.6047 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5946 YYY= 0.1786 ZZZ= 0.0000 XYY= 0.4022 XXY= 0.8313 XXZ= 0.0000 XZZ= -0.0589 YZZ= -0.0298 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.5164 YYYY= -71.3435 ZZZZ= -29.6759 XXXY= 3.3466 XXXZ= 0.0000 YYYX= 4.6913 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.0895 XXZZ= -14.6194 YYZZ= -15.2972 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4607 N-N= 7.511543558253D+01 E-N=-5.093523151147D+02 KE= 1.524142487329D+02 Symmetry A' KE= 1.436466179680D+02 Symmetry A" KE= 8.767630764919D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.157545 29.031918 2 O -10.240251 15.881190 3 O -10.239930 15.887899 4 O -1.069439 2.338575 5 O -0.673993 1.943935 6 O -0.632627 1.431348 7 O -0.509001 1.077957 8 O -0.479775 1.635386 9 O -0.393018 1.917091 10 O -0.384921 1.073393 11 O -0.312416 1.755968 12 O -0.267081 2.232465 13 V 0.104772 1.728488 14 V 0.105631 0.989654 15 V 0.124076 1.969655 16 V 0.141226 1.030105 17 V 0.149928 1.352780 18 V 0.214675 0.994282 19 V 0.278429 1.529831 20 V 0.450461 1.661830 21 V 0.538340 2.019494 22 V 0.552558 2.586710 23 V 0.576566 1.741627 24 V 0.625634 2.787065 25 V 0.673257 1.920820 26 V 0.789266 2.447502 27 V 0.804470 2.343436 28 V 0.876614 2.674556 29 V 0.881844 2.635606 30 V 0.932263 2.016854 31 V 0.959831 2.310232 32 V 0.966110 3.313590 33 V 1.007924 2.816648 34 V 1.339284 2.578230 35 V 1.397877 2.462775 36 V 1.407269 2.762105 37 V 1.514405 2.672002 38 V 1.552005 2.548045 39 V 1.734818 2.975197 40 V 1.768772 3.058011 41 V 1.877125 3.205393 42 V 1.909919 2.867070 43 V 1.992222 3.467747 44 V 2.031489 3.002000 45 V 2.063514 3.133666 46 V 2.164347 3.361792 47 V 2.224442 3.491071 48 V 2.281091 3.178318 49 V 2.298977 3.649068 50 V 2.388444 3.442360 51 V 2.494834 3.766000 52 V 2.620291 3.744978 53 V 2.737787 3.855530 54 V 2.738921 3.809446 55 V 2.739204 3.857450 56 V 2.839058 4.544150 57 V 2.859663 4.214116 58 V 3.002734 4.308433 59 V 3.212884 5.049207 60 V 3.332609 5.012496 61 V 3.378610 5.127703 62 V 3.576327 5.275565 63 V 3.771286 10.251637 64 V 4.290327 9.936521 65 V 4.496104 9.936765 Total kinetic energy from orbitals= 1.524142487329D+02 Exact polarizability: 20.464 -4.102 26.501 0.000 0.000 22.365 Approx polarizability: 30.624 -3.520 35.803 0.000 0.000 28.567 ******************************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: epoxy optimisation 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) 1.99930 -10.12399 2 C 1 S Val( 2S) 1.05472 -0.26463 3 C 1 S Ryd( 3S) 0.00277 1.06374 4 C 1 S Ryd( 4S) 0.00001 4.25179 5 C 1 px Val( 2p) 0.77807 -0.06641 6 C 1 px Ryd( 3p) 0.00380 0.54353 7 C 1 py Val( 2p) 1.07789 -0.09731 8 C 1 py Ryd( 3p) 0.00097 0.52371 9 C 1 pz Val( 2p) 1.22655 -0.08011 10 C 1 pz Ryd( 3p) 0.00290 0.79960 11 C 1 dxy Ryd( 3d) 0.00099 2.21202 12 C 1 dxz Ryd( 3d) 0.00173 2.40267 13 C 1 dyz Ryd( 3d) 0.00041 2.20769 14 C 1 dx2y2 Ryd( 3d) 0.00135 2.33768 15 C 1 dz2 Ryd( 3d) 0.00097 2.40801 16 C 2 S Cor( 1S) 1.99930 -10.12399 17 C 2 S Val( 2S) 1.05472 -0.26463 18 C 2 S Ryd( 3S) 0.00277 1.06375 19 C 2 S Ryd( 4S) 0.00001 4.25179 20 C 2 px Val( 2p) 0.93957 -0.10335 21 C 2 px Ryd( 3p) 0.00072 0.55178 22 C 2 py Val( 2p) 0.91639 -0.06038 23 C 2 py Ryd( 3p) 0.00405 0.51547 24 C 2 pz Val( 2p) 1.22655 -0.08011 25 C 2 pz Ryd( 3p) 0.00290 0.79960 26 C 2 dxy Ryd( 3d) 0.00139 2.36999 27 C 2 dxz Ryd( 3d) 0.00047 2.01798 28 C 2 dyz Ryd( 3d) 0.00166 2.59238 29 C 2 dx2y2 Ryd( 3d) 0.00094 2.17971 30 C 2 dz2 Ryd( 3d) 0.00097 2.40801 31 H 3 S Val( 1S) 0.78805 0.07184 32 H 3 S Ryd( 2S) 0.00125 0.60162 33 H 3 px Ryd( 2p) 0.00011 2.45388 34 H 3 py Ryd( 2p) 0.00015 2.37361 35 H 3 pz Ryd( 2p) 0.00034 2.81176 36 H 4 S Val( 1S) 0.78805 0.07184 37 H 4 S Ryd( 2S) 0.00125 0.60162 38 H 4 px Ryd( 2p) 0.00011 2.45388 39 H 4 py Ryd( 2p) 0.00015 2.37361 40 H 4 pz Ryd( 2p) 0.00034 2.81176 41 H 5 S Val( 1S) 0.78805 0.07184 42 H 5 S Ryd( 2S) 0.00125 0.60162 43 H 5 px Ryd( 2p) 0.00013 2.23605 44 H 5 py Ryd( 2p) 0.00013 2.59144 45 H 5 pz Ryd( 2p) 0.00034 2.81176 46 H 6 S Val( 1S) 0.78805 0.07184 47 H 6 S Ryd( 2S) 0.00125 0.60162 48 H 6 px Ryd( 2p) 0.00013 2.23605 49 H 6 py Ryd( 2p) 0.00013 2.59144 50 H 6 pz Ryd( 2p) 0.00034 2.81176 51 O 7 S Cor( 1S) 1.99987 -18.94671 52 O 7 S Val( 2S) 1.72262 -0.89558 53 O 7 S Ryd( 3S) 0.00069 1.84050 54 O 7 S Ryd( 4S) 0.00005 3.66884 55 O 7 px Val( 2p) 1.44977 -0.28780 56 O 7 px Ryd( 3p) 0.00114 1.02349 57 O 7 py Val( 2p) 1.42182 -0.25752 58 O 7 py Ryd( 3p) 0.00137 1.13329 59 O 7 pz Val( 2p) 1.91979 -0.27885 60 O 7 pz Ryd( 3p) 0.00239 1.00273 61 O 7 dxy Ryd( 3d) 0.00437 2.01780 62 O 7 dxz Ryd( 3d) 0.00367 1.87452 63 O 7 dyz Ryd( 3d) 0.00094 1.93263 64 O 7 dx2y2 Ryd( 3d) 0.00436 2.10835 65 O 7 dz2 Ryd( 3d) 0.00261 2.00799 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.15243 1.99930 4.13724 0.01589 6.15243 C 2 -0.15243 1.99930 4.13724 0.01589 6.15243 H 3 0.21008 0.00000 0.78805 0.00186 0.78992 H 4 0.21008 0.00000 0.78805 0.00186 0.78992 H 5 0.21008 0.00000 0.78805 0.00186 0.78992 H 6 0.21008 0.00000 0.78805 0.00186 0.78992 O 7 -0.53548 1.99987 6.51400 0.02161 8.53548 ======================================================================= * Total * 0.00000 5.99848 17.94069 0.06083 24.00000 Natural Population -------------------------------------------------------- Core 5.99848 ( 99.9746% of 6) Valence 17.94069 ( 99.6705% of 18) Natural Minimal Basis 23.93917 ( 99.7465% of 24) Natural Rydberg Basis 0.06083 ( 0.2535% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.08)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.05)2p( 3.08)3p( 0.01)3d( 0.01) H 3 1S( 0.79) H 4 1S( 0.79) H 5 1S( 0.79) H 6 1S( 0.79) O 7 [core]2S( 1.72)2p( 4.79)3d( 0.02) 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 23.82994 0.17006 3 7 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99847 ( 99.975% of 6) Valence Lewis 17.83147 ( 99.064% of 18) ================== ============================ Total Lewis 23.82994 ( 99.291% of 24) ----------------------------------------------------- Valence non-Lewis 0.13998 ( 0.583% of 24) Rydberg non-Lewis 0.03008 ( 0.125% of 24) ================== ============================ Total non-Lewis 0.17006 ( 0.709% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98160) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 24.04%)p 3.16( 75.89%)d 0.00( 0.07%) 0.0001 0.4902 -0.0128 -0.0004 0.0396 0.0077 -0.8702 0.0010 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0193 -0.0128 ( 50.00%) 0.7071* C 2 s( 24.04%)p 3.16( 75.89%)d 0.00( 0.07%) 0.0001 0.4902 -0.0128 -0.0004 -0.6775 0.0054 0.5476 0.0056 0.0000 0.0000 -0.0220 0.0000 0.0000 -0.0059 -0.0128 2. (1.99253) BD ( 1) C 1 - H 3 ( 61.13%) 0.7819* C 1 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) -0.0002 0.5505 0.0100 0.0005 -0.3311 -0.0048 0.2947 0.0069 0.7067 -0.0189 -0.0050 -0.0120 0.0091 -0.0012 0.0153 ( 38.87%) 0.6234* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 0.0089 -0.0080 -0.0190 3. (1.99253) BD ( 1) C 1 - H 4 ( 61.13%) 0.7819* C 1 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) -0.0002 0.5505 0.0100 0.0005 -0.3311 -0.0048 0.2947 0.0069 -0.7067 0.0189 -0.0050 0.0120 -0.0091 -0.0012 0.0153 ( 38.87%) 0.6234* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 0.0089 -0.0080 0.0190 4. (1.98147) BD ( 1) C 1 - O 7 ( 34.36%) 0.5862* C 1 s( 15.40%)p 5.48( 84.44%)d 0.01( 0.15%) 0.0001 0.3914 -0.0291 -0.0018 0.8805 0.0334 0.2608 0.0057 0.0000 0.0000 0.0015 0.0000 0.0000 0.0321 -0.0218 ( 65.64%) 0.8102* O 7 s( 16.94%)p 4.88( 82.70%)d 0.02( 0.37%) 0.0000 0.4113 -0.0132 0.0019 -0.8298 0.0045 0.3712 0.0260 0.0000 0.0000 0.0037 0.0000 0.0000 0.0513 -0.0319 5. (1.99253) BD ( 1) C 2 - H 5 ( 61.13%) 0.7819* C 2 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) -0.0002 0.5505 0.0100 0.0005 0.0412 0.0027 -0.4414 -0.0080 -0.7067 0.0189 -0.0027 -0.0002 0.0151 -0.0044 0.0153 ( 38.87%) 0.6234* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 -0.0012 0.0119 0.0190 6. (1.99253) BD ( 1) C 2 - H 6 ( 61.13%) 0.7819* C 2 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) -0.0002 0.5505 0.0100 0.0005 0.0412 0.0027 -0.4414 -0.0080 0.7067 -0.0189 -0.0027 0.0002 -0.0151 -0.0044 0.0153 ( 38.87%) 0.6234* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 -0.0012 0.0119 -0.0190 7. (1.98147) BD ( 1) C 2 - O 7 ( 34.36%) 0.5862* C 2 s( 15.40%)p 5.48( 84.44%)d 0.01( 0.15%) -0.0001 -0.3914 0.0291 0.0018 -0.7319 -0.0243 -0.5546 -0.0235 0.0000 0.0000 -0.0311 0.0000 0.0000 0.0081 0.0218 ( 65.64%) 0.8102* O 7 s( 16.94%)p 4.88( 82.70%)d 0.02( 0.37%) 0.0000 -0.4113 0.0132 -0.0019 0.1927 -0.0236 0.8883 0.0118 0.0000 0.0000 -0.0500 0.0000 0.0000 0.0117 0.0319 8. (1.99930) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99930) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99987) CR ( 1) O 7 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99226) LP ( 1) O 7 s( 66.11%)p 0.51( 33.84%)d 0.00( 0.05%) -0.0002 0.8130 0.0085 -0.0009 0.5191 -0.0034 0.2625 -0.0017 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0130 0.0075 12. (1.92457) LP ( 2) O 7 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0102 0.0000 -0.0435 -0.0220 0.0000 0.0000 13. (0.00567) RY*( 1) C 1 s( 29.08%)p 2.10( 61.15%)d 0.34( 9.77%) 0.0000 0.0115 0.5386 -0.0236 0.0396 -0.6972 -0.0086 0.3517 0.0000 0.0000 0.3096 0.0000 0.0000 -0.0373 -0.0217 14. (0.00246) RY*( 2) C 1 s( 0.00%)p 1.00( 81.04%)d 0.23( 18.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0333 0.8996 0.0000 0.3069 -0.3089 0.0000 0.0000 15. (0.00145) RY*( 3) C 1 s( 0.00%)p 1.00( 10.45%)d 8.57( 89.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 -0.3232 0.0000 0.9463 -0.0003 0.0000 0.0000 16. (0.00046) RY*( 4) C 1 s( 2.13%)p25.49( 54.24%)d20.51( 43.64%) 0.0000 -0.0033 0.0998 0.1064 -0.0205 0.5865 -0.0021 0.4449 0.0000 0.0000 0.6258 0.0000 0.0000 -0.1211 -0.1734 17. (0.00018) RY*( 5) C 1 s( 37.11%)p 0.34( 12.67%)d 1.35( 50.22%) 0.0000 0.0009 0.6085 0.0286 -0.0108 0.2811 -0.0197 -0.2172 0.0000 0.0000 -0.0970 0.0000 0.0000 0.6980 -0.0750 18. (0.00008) RY*( 6) C 1 s( 0.05%)p99.99( 60.09%)d99.99( 39.86%) 19. (0.00000) RY*( 7) C 1 s( 98.74%)p 0.01( 0.79%)d 0.00( 0.47%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 8.55%)d10.69( 91.45%) 21. (0.00000) RY*( 9) C 1 s( 32.21%)p 0.27( 8.59%)d 1.84( 59.20%) 22. (0.00000) RY*(10) C 1 s( 0.60%)p 4.70( 2.83%)d99.99( 96.57%) 23. (0.00567) RY*( 1) C 2 s( 29.08%)p 2.10( 61.15%)d 0.34( 9.77%) 0.0000 0.0115 0.5386 -0.0236 0.0166 -0.1298 0.0370 -0.7701 0.0000 0.0000 0.0566 0.0000 0.0000 0.3067 -0.0217 24. (0.00246) RY*( 2) C 2 s( 0.00%)p 1.00( 81.04%)d 0.23( 18.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0333 0.8996 0.0000 -0.0669 0.4302 0.0000 0.0000 25. (0.00145) RY*( 3) C 2 s( 0.00%)p 1.00( 10.45%)d 8.57( 89.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 -0.3232 0.0000 0.5605 0.7624 0.0000 0.0000 26. (0.00046) RY*( 4) C 2 s( 2.13%)p25.49( 54.24%)d20.50( 43.63%) 0.0000 -0.0033 0.0998 0.1064 -0.0138 0.7059 -0.0152 0.2088 0.0000 0.0000 0.0706 0.0000 0.0000 0.6335 -0.1734 27. (0.00018) RY*( 5) C 2 s( 37.11%)p 0.34( 12.67%)d 1.35( 50.22%) 0.0000 0.0009 0.6085 0.0286 -0.0223 -0.0084 0.0029 0.3551 0.0000 0.0000 0.6374 0.0000 0.0000 -0.3004 -0.0750 28. (0.00008) RY*( 6) C 2 s( 0.05%)p99.99( 60.09%)d99.99( 39.86%) 29. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 8.55%)d10.69( 91.45%) 30. (0.00000) RY*( 8) C 2 s( 98.72%)p 0.01( 0.76%)d 0.01( 0.52%) 31. (0.00000) RY*( 9) C 2 s( 32.50%)p 0.27( 8.92%)d 1.80( 58.58%) 32. (0.00000) RY*(10) C 2 s( 0.33%)p 7.61( 2.53%)d99.99( 97.14%) 33. (0.00129) RY*( 1) H 3 s( 98.19%)p 0.02( 1.81%) -0.0033 0.9909 0.0975 0.0497 0.0783 34. (0.00012) RY*( 2) H 3 s( 0.80%)p99.99( 99.20%) -0.0018 0.0896 -0.5142 -0.8517 0.0475 35. (0.00004) RY*( 3) H 3 s( 1.02%)p97.34( 98.98%) 36. (0.00001) RY*( 4) H 3 s( 0.04%)p99.99( 99.96%) 37. (0.00129) RY*( 1) H 4 s( 98.19%)p 0.02( 1.81%) -0.0033 0.9909 0.0975 0.0497 -0.0783 38. (0.00012) RY*( 2) H 4 s( 0.80%)p99.99( 99.20%) -0.0018 0.0896 -0.5142 -0.8517 -0.0475 39. (0.00004) RY*( 3) H 4 s( 1.02%)p97.34( 98.98%) 40. (0.00001) RY*( 4) H 4 s( 0.04%)p99.99( 99.96%) 41. (0.00129) RY*( 1) H 5 s( 98.19%)p 0.02( 1.81%) -0.0033 0.9909 0.0979 0.0491 -0.0783 42. (0.00012) RY*( 2) H 5 s( 0.80%)p99.99( 99.20%) -0.0018 0.0896 -0.9907 0.0906 -0.0475 43. (0.00004) RY*( 3) H 5 s( 1.02%)p97.34( 98.98%) 44. (0.00001) RY*( 4) H 5 s( 0.04%)p99.99( 99.96%) 45. (0.00129) RY*( 1) H 6 s( 98.19%)p 0.02( 1.81%) -0.0033 0.9909 0.0979 0.0491 0.0783 46. (0.00012) RY*( 2) H 6 s( 0.80%)p99.99( 99.20%) -0.0018 0.0896 -0.9907 0.0906 0.0475 47. (0.00004) RY*( 3) H 6 s( 1.02%)p97.34( 98.98%) 48. (0.00001) RY*( 4) H 6 s( 0.04%)p99.99( 99.96%) 49. (0.00223) RY*( 1) O 7 s( 0.00%)p 1.00( 98.63%)d 0.01( 1.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.9931 0.0000 -0.1046 -0.0529 0.0000 0.0000 50. (0.00104) RY*( 2) O 7 s( 3.16%)p18.04( 56.96%)d12.63( 39.88%) 0.0000 0.0002 0.1414 0.1075 -0.0193 0.6732 -0.0098 0.3405 0.0000 0.0000 -0.5067 0.0000 0.0000 -0.3728 0.0550 51. (0.00019) RY*( 3) O 7 s( 0.00%)p 1.00( 98.73%)d 0.01( 1.27%) 0.0000 0.0000 0.0000 0.0000 0.0107 -0.4483 -0.0211 0.8864 0.0000 0.0000 0.0668 0.0000 0.0000 -0.0908 0.0000 52. (0.00016) RY*( 4) O 7 s( 61.88%)p 0.13( 8.27%)d 0.48( 29.85%) 0.0000 -0.0039 0.6383 0.4598 -0.0042 -0.2566 -0.0021 -0.1298 0.0000 0.0000 -0.1354 0.0000 0.0000 -0.0996 -0.5198 53. (0.00001) RY*( 5) O 7 s( 39.02%)p 0.01( 0.26%)d 1.56( 60.72%) 54. (0.00001) RY*( 6) O 7 s( 5.74%)p 2.41( 13.87%)d13.99( 80.39%) 55. (0.00001) RY*( 7) O 7 s( 0.47%)p47.87( 22.52%)d99.99( 77.01%) 56. (0.00000) RY*( 8) O 7 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 57. (0.00000) RY*( 9) O 7 s( 89.75%)p 0.00( 0.15%)d 0.11( 10.11%) 58. (0.00000) RY*(10) O 7 s( 0.00%)p 1.00( 1.29%)d76.76( 98.71%) 59. (0.00838) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 24.04%)p 3.16( 75.89%)d 0.00( 0.07%) 0.0001 0.4902 -0.0128 -0.0004 0.0396 0.0077 -0.8702 0.0010 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0193 -0.0128 ( 50.00%) -0.7071* C 2 s( 24.04%)p 3.16( 75.89%)d 0.00( 0.07%) 0.0001 0.4902 -0.0128 -0.0004 -0.6775 0.0054 0.5476 0.0056 0.0000 0.0000 -0.0220 0.0000 0.0000 -0.0059 -0.0128 60. (0.02288) BD*( 1) C 1 - H 3 ( 38.87%) 0.6234* C 1 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) 0.0002 -0.5505 -0.0100 -0.0005 0.3311 0.0048 -0.2947 -0.0069 -0.7067 0.0189 0.0050 0.0120 -0.0091 0.0012 -0.0153 ( 61.13%) -0.7819* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 -0.0089 0.0080 0.0190 61. (0.02288) BD*( 1) C 1 - H 4 ( 38.87%) 0.6234* C 1 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) 0.0002 -0.5505 -0.0100 -0.0005 0.3311 0.0048 -0.2947 -0.0069 0.7067 -0.0189 0.0050 -0.0120 0.0091 0.0012 -0.0153 ( 61.13%) -0.7819* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 -0.0089 0.0080 -0.0190 62. (0.02004) BD*( 1) C 1 - O 7 ( 65.64%) 0.8102* C 1 s( 15.40%)p 5.48( 84.44%)d 0.01( 0.15%) 0.0001 0.3914 -0.0291 -0.0018 0.8805 0.0334 0.2608 0.0057 0.0000 0.0000 0.0015 0.0000 0.0000 0.0321 -0.0218 ( 34.36%) -0.5862* O 7 s( 16.94%)p 4.88( 82.70%)d 0.02( 0.37%) 0.0000 0.4113 -0.0132 0.0019 -0.8298 0.0045 0.3712 0.0260 0.0000 0.0000 0.0037 0.0000 0.0000 0.0513 -0.0319 63. (0.02288) BD*( 1) C 2 - H 5 ( 38.87%) 0.6234* C 2 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) 0.0002 -0.5505 -0.0100 -0.0005 -0.0412 -0.0027 0.4414 0.0080 0.7067 -0.0189 0.0027 0.0002 -0.0151 0.0044 -0.0153 ( 61.13%) -0.7819* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 0.0012 -0.0119 -0.0190 64. (0.02288) BD*( 1) C 2 - H 6 ( 38.87%) 0.6234* C 2 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.05%) 0.0002 -0.5505 -0.0100 -0.0005 -0.0412 -0.0027 0.4414 0.0080 -0.7067 0.0189 0.0027 -0.0002 0.0151 0.0044 -0.0153 ( 61.13%) -0.7819* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 0.0012 -0.0119 0.0190 65. (0.02004) BD*( 1) C 2 - O 7 ( 65.64%) 0.8102* C 2 s( 15.40%)p 5.48( 84.44%)d 0.01( 0.15%) -0.0001 -0.3914 0.0291 0.0018 -0.7319 -0.0243 -0.5546 -0.0235 0.0000 0.0000 -0.0311 0.0000 0.0000 0.0081 0.0218 ( 34.36%) -0.5862* O 7 s( 16.94%)p 4.88( 82.70%)d 0.02( 0.37%) 0.0000 -0.4113 0.0132 -0.0019 0.1927 -0.0236 0.8883 0.0118 0.0000 0.0000 -0.0500 0.0000 0.0000 0.0117 0.0319 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 296.8 90.0 273.1 23.7 90.0 140.5 23.7 2. BD ( 1) C 1 - H 3 32.5 139.4 33.3 138.1 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 147.5 139.4 146.7 138.1 1.1 -- -- -- 4. BD ( 1) C 1 - O 7 90.0 355.9 90.0 16.3 20.3 90.0 154.3 21.6 5. BD ( 1) C 2 - H 5 147.5 274.3 146.7 275.6 1.1 -- -- -- 6. BD ( 1) C 2 - H 6 32.5 274.3 33.3 275.6 1.1 -- -- -- 7. BD ( 1) C 2 - O 7 90.0 57.7 90.0 37.4 20.3 90.0 259.4 21.6 11. LP ( 1) O 7 -- -- 90.0 26.8 -- -- -- -- 12. LP ( 2) O 7 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 50. RY*( 2) O 7 0.78 1.85 0.034 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 1 - O 7 1.14 0.84 0.028 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 2 - O 7 1.14 0.84 0.028 2. BD ( 1) C 1 - H 3 / 24. RY*( 2) C 2 0.72 1.72 0.031 2. BD ( 1) C 1 - H 3 / 63. BD*( 1) C 2 - H 5 1.79 1.00 0.038 2. BD ( 1) C 1 - H 3 / 65. BD*( 1) C 2 - O 7 0.87 0.78 0.023 3. BD ( 1) C 1 - H 4 / 24. RY*( 2) C 2 0.72 1.72 0.031 3. BD ( 1) C 1 - H 4 / 64. BD*( 1) C 2 - H 6 1.79 1.00 0.038 3. BD ( 1) C 1 - H 4 / 65. BD*( 1) C 2 - O 7 0.87 0.78 0.023 4. BD ( 1) C 1 - O 7 / 23. RY*( 1) C 2 0.67 1.50 0.028 4. BD ( 1) C 1 - O 7 / 26. RY*( 4) C 2 0.53 1.97 0.029 4. BD ( 1) C 1 - O 7 / 59. BD*( 1) C 1 - C 2 2.92 1.05 0.049 4. BD ( 1) C 1 - O 7 / 63. BD*( 1) C 2 - H 5 2.08 1.14 0.044 4. BD ( 1) C 1 - O 7 / 64. BD*( 1) C 2 - H 6 2.08 1.14 0.044 4. BD ( 1) C 1 - O 7 / 65. BD*( 1) C 2 - O 7 4.84 0.93 0.060 5. BD ( 1) C 2 - H 5 / 14. RY*( 2) C 1 0.72 1.72 0.031 5. BD ( 1) C 2 - H 5 / 60. BD*( 1) C 1 - H 3 1.79 1.00 0.038 5. BD ( 1) C 2 - H 5 / 62. BD*( 1) C 1 - O 7 0.87 0.78 0.023 6. BD ( 1) C 2 - H 6 / 14. RY*( 2) C 1 0.72 1.72 0.031 6. BD ( 1) C 2 - H 6 / 61. BD*( 1) C 1 - H 4 1.79 1.00 0.038 6. BD ( 1) C 2 - H 6 / 62. BD*( 1) C 1 - O 7 0.87 0.78 0.023 7. BD ( 1) C 2 - O 7 / 13. RY*( 1) C 1 0.67 1.50 0.028 7. BD ( 1) C 2 - O 7 / 16. RY*( 4) C 1 0.53 1.97 0.029 7. BD ( 1) C 2 - O 7 / 59. BD*( 1) C 1 - C 2 2.92 1.05 0.049 7. BD ( 1) C 2 - O 7 / 60. BD*( 1) C 1 - H 3 2.08 1.14 0.044 7. BD ( 1) C 2 - O 7 / 61. BD*( 1) C 1 - H 4 2.08 1.14 0.044 7. BD ( 1) C 2 - O 7 / 62. BD*( 1) C 1 - O 7 4.84 0.93 0.060 8. CR ( 1) C 1 / 23. RY*( 1) C 2 1.20 10.94 0.102 8. CR ( 1) C 1 / 65. BD*( 1) C 2 - O 7 0.96 10.37 0.090 9. CR ( 1) C 2 / 13. RY*( 1) C 1 1.20 10.94 0.102 9. CR ( 1) C 2 / 62. BD*( 1) C 1 - O 7 0.96 10.37 0.090 10. CR ( 1) O 7 / 13. RY*( 1) C 1 1.01 19.77 0.126 10. CR ( 1) O 7 / 23. RY*( 1) C 2 1.01 19.77 0.126 11. LP ( 1) O 7 / 13. RY*( 1) C 1 3.16 1.54 0.062 11. LP ( 1) O 7 / 23. RY*( 1) C 2 3.16 1.54 0.062 12. LP ( 2) O 7 / 15. RY*( 3) C 1 0.96 2.48 0.044 12. LP ( 2) O 7 / 25. RY*( 3) C 2 0.96 2.48 0.044 12. LP ( 2) O 7 / 60. BD*( 1) C 1 - H 3 5.53 0.74 0.058 12. LP ( 2) O 7 / 61. BD*( 1) C 1 - H 4 5.53 0.74 0.058 12. LP ( 2) O 7 / 63. BD*( 1) C 2 - H 5 5.53 0.74 0.058 12. LP ( 2) O 7 / 64. BD*( 1) C 2 - H 6 5.53 0.74 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - C 2 1.98160 -0.58595 62(g),65(g),50(v) 2. BD ( 1) C 1 - H 3 1.99253 -0.53451 63(v),65(v),24(v) 3. BD ( 1) C 1 - H 4 1.99253 -0.53451 64(v),65(v),24(v) 4. BD ( 1) C 1 - O 7 1.98147 -0.67862 65(g),59(g),63(v),64(v) 23(v),26(v) 5. BD ( 1) C 2 - H 5 1.99253 -0.53451 60(v),62(v),14(v) 6. BD ( 1) C 2 - H 6 1.99253 -0.53451 61(v),62(v),14(v) 7. BD ( 1) C 2 - O 7 1.98147 -0.67862 62(g),59(g),60(v),61(v) 13(v),16(v) 8. CR ( 1) C 1 1.99930 -10.12420 23(v),65(v) 9. CR ( 1) C 2 1.99930 -10.12420 13(v),62(v) 10. CR ( 1) O 7 1.99987 -18.94726 13(v),23(v) 11. LP ( 1) O 7 1.99226 -0.72115 13(v),23(v) 12. LP ( 2) O 7 1.92457 -0.28121 60(v),61(v),63(v),64(v) 15(v),25(v) 13. RY*( 1) C 1 0.00567 0.82001 14. RY*( 2) C 1 0.00246 1.18674 15. RY*( 3) C 1 0.00145 2.19723 16. RY*( 4) C 1 0.00046 1.29631 17. RY*( 5) C 1 0.00018 1.64144 18. RY*( 6) C 1 0.00008 1.18830 19. RY*( 7) C 1 0.00000 4.20880 20. RY*( 8) C 1 0.00000 2.02142 21. RY*( 9) C 1 0.00000 1.81046 22. RY*( 10) C 1 0.00000 2.35095 23. RY*( 1) C 2 0.00567 0.82001 24. RY*( 2) C 2 0.00246 1.18675 25. RY*( 3) C 2 0.00145 2.19722 26. RY*( 4) C 2 0.00046 1.29630 27. RY*( 5) C 2 0.00018 1.64144 28. RY*( 6) C 2 0.00008 1.18830 29. RY*( 7) C 2 0.00000 2.02142 30. RY*( 8) C 2 0.00000 4.20699 31. RY*( 9) C 2 0.00000 1.80471 32. RY*( 10) C 2 0.00000 2.35850 33. RY*( 1) H 3 0.00129 0.62400 34. RY*( 2) H 3 0.00012 2.22635 35. RY*( 3) H 3 0.00004 2.46079 36. RY*( 4) H 3 0.00001 2.92242 37. RY*( 1) H 4 0.00129 0.62400 38. RY*( 2) H 4 0.00012 2.22635 39. RY*( 3) H 4 0.00004 2.46079 40. RY*( 4) H 4 0.00001 2.92242 41. RY*( 1) H 5 0.00129 0.62400 42. RY*( 2) H 5 0.00012 2.22635 43. RY*( 3) H 5 0.00004 2.46079 44. RY*( 4) H 5 0.00001 2.92242 45. RY*( 1) H 6 0.00129 0.62400 46. RY*( 2) H 6 0.00012 2.22635 47. RY*( 3) H 6 0.00004 2.46079 48. RY*( 4) H 6 0.00001 2.92242 49. RY*( 1) O 7 0.00223 0.99459 50. RY*( 2) O 7 0.00104 1.26179 51. RY*( 3) O 7 0.00019 1.22767 52. RY*( 4) O 7 0.00016 2.16785 53. RY*( 5) O 7 0.00001 1.63171 54. RY*( 6) O 7 0.00001 2.02158 55. RY*( 7) O 7 0.00001 2.00615 56. RY*( 8) O 7 0.00000 1.93493 57. RY*( 9) O 7 0.00000 3.48188 58. RY*( 10) O 7 0.00000 1.88273 59. BD*( 1) C 1 - C 2 0.00838 0.36899 60. BD*( 1) C 1 - H 3 0.02288 0.46311 61. BD*( 1) C 1 - H 4 0.02288 0.46311 62. BD*( 1) C 1 - O 7 0.02004 0.24997 63. BD*( 1) C 2 - H 5 0.02288 0.46311 64. BD*( 1) C 2 - H 6 0.02288 0.46311 65. BD*( 1) C 2 - O 7 0.02004 0.24997 ------------------------------- Total Lewis 23.82994 ( 99.2914%) Valence non-Lewis 0.13998 ( 0.5832%) Rydberg non-Lewis 0.03008 ( 0.1254%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -22.2530 -15.9147 -0.0017 -0.0016 -0.0010 2.8775 Low frequencies --- 817.8647 861.5090 901.3731 Diagonal vibrational polarizability: 1.8325713 0.9274899 0.2197596 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 -- 817.8647 861.5090 901.3731 Red. masses -- 1.0243 9.7647 3.4572 Frc consts -- 0.4037 4.2700 1.6549 IR Inten -- 0.0879 12.6815 56.4526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.53 0.00 0.00 0.05 0.22 0.00 2 6 0.00 0.00 -0.01 -0.31 -0.42 0.00 0.20 -0.09 0.00 3 1 0.01 -0.46 0.19 0.15 -0.20 -0.06 0.19 0.41 0.00 4 1 -0.01 0.46 0.19 0.15 -0.20 0.06 0.19 0.41 0.00 5 1 0.37 -0.28 0.19 0.08 -0.24 -0.06 0.44 -0.09 0.00 6 1 -0.37 0.28 0.19 0.08 -0.24 0.06 0.44 -0.09 0.00 7 8 0.00 0.00 -0.03 -0.19 0.38 0.00 -0.27 -0.14 0.00 4 5 6 A" A' A' Frequencies -- 1042.7621 1146.9307 1160.6808 Red. masses -- 1.0126 1.3015 1.4794 Frc consts -- 0.6487 1.0087 1.1742 IR Inten -- 0.0000 1.6437 0.2145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 -0.10 0.00 -0.11 -0.06 0.00 2 6 0.00 0.00 0.01 0.10 -0.04 0.00 -0.11 -0.05 0.00 3 1 0.42 0.26 0.08 0.33 0.37 -0.02 0.21 0.44 -0.05 4 1 -0.42 -0.26 0.08 0.33 0.37 0.02 0.21 0.44 0.05 5 1 0.46 0.19 -0.08 -0.49 -0.05 -0.02 0.48 -0.09 0.05 6 1 -0.46 -0.19 -0.08 -0.49 -0.05 0.02 0.48 -0.09 -0.05 7 8 0.00 0.00 0.00 -0.03 0.06 0.00 0.08 0.04 0.00 7 8 9 A" A" A' Frequencies -- 1170.9405 1180.9240 1311.0354 Red. masses -- 1.2703 1.4246 2.6186 Frc consts -- 1.0262 1.1706 2.6519 IR Inten -- 2.7648 0.0000 12.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.14 -0.14 0.20 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.08 -0.23 0.00 3 1 -0.48 -0.05 -0.12 -0.21 0.43 -0.13 -0.45 0.07 -0.07 4 1 0.48 0.05 -0.12 0.21 -0.43 -0.13 -0.45 0.07 0.07 5 1 0.32 0.36 -0.12 0.22 -0.42 0.13 -0.21 -0.40 0.07 6 1 -0.32 -0.36 -0.12 -0.22 0.42 0.13 -0.21 -0.40 -0.07 7 8 0.00 0.00 -0.09 0.00 0.00 0.00 0.12 0.06 0.00 10 11 12 A' A' A' Frequencies -- 1520.9024 1560.5961 3089.3449 Red. masses -- 1.0737 1.3259 1.0438 Frc consts -- 1.4634 1.9026 5.8695 IR Inten -- 0.7812 3.9416 40.3590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.09 -0.07 0.00 0.03 -0.03 0.00 2 6 -0.01 0.05 0.00 0.00 0.12 0.00 0.01 -0.04 0.00 3 1 0.33 -0.25 0.28 -0.31 0.23 -0.30 -0.19 0.17 0.43 4 1 0.33 -0.25 -0.28 -0.31 0.23 0.30 -0.19 0.17 -0.43 5 1 0.00 -0.41 0.28 -0.01 -0.39 0.31 -0.02 0.25 0.43 6 1 0.00 -0.41 -0.28 -0.01 -0.39 -0.31 -0.02 0.25 -0.43 7 8 -0.01 0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 13 14 15 A' A" A" Frequencies -- 3097.3297 3170.5881 3185.7716 Red. masses -- 1.0575 1.1211 1.1210 Frc consts -- 5.9774 6.6403 6.7033 IR Inten -- 12.4943 0.0000 61.0800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.07 2 6 0.01 -0.05 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 3 1 0.19 -0.17 -0.43 0.20 -0.17 -0.42 0.20 -0.18 -0.42 4 1 0.19 -0.17 0.43 -0.20 0.17 -0.42 -0.20 0.18 -0.42 5 1 -0.02 0.25 0.43 -0.02 0.26 0.42 0.03 -0.27 -0.42 6 1 -0.02 0.25 -0.43 0.02 -0.26 0.42 -0.03 0.27 -0.42 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Molecular mass: 44.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 70.42964 81.80189 127.87268 X -0.45133 0.89236 0.00000 Y 0.89236 0.45133 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.22979 1.05882 0.67734 Rotational constants (GHZ): 25.62474 22.06234 14.11358 Zero-point vibrational energy 150840.4 (Joules/Mol) 36.05173 (Kcal/Mol) Vibrational temperatures: 1176.72 1239.52 1296.87 1500.30 1650.18 (Kelvin) 1669.96 1684.72 1699.08 1886.29 2188.24 2245.35 4444.87 4456.36 4561.76 4583.61 Zero-point correction= 0.057452 (Hartree/Particle) Thermal correction to Energy= 0.060602 Thermal correction to Enthalpy= 0.061546 Thermal correction to Gibbs Free Energy= 0.033366 Sum of electronic and zero-point Energies= -153.734497 Sum of electronic and thermal Energies= -153.731348 Sum of electronic and thermal Enthalpies= -153.730404 Sum of electronic and thermal Free Energies= -153.758584 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.028 9.159 59.310 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.226 Vibrational 36.251 3.197 0.811 Q Log10(Q) Ln(Q) Total Bot 0.449633D-15 -15.347142 -35.338100 Total V=0 0.119930D+12 11.078930 25.510178 Vib (Bot) 0.403034D-26 -26.394659 -60.775948 Vib (V=0) 0.107501D+01 0.031413 0.072330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060022 16.256302 Rotational 0.971616D+04 3.987495 9.181546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457290 -0.000284763 0.000000000 2 6 0.000018470 0.000538692 0.000000000 3 1 0.000053796 0.000130856 -0.000007532 4 1 0.000053796 0.000130856 0.000007532 5 1 -0.000086637 -0.000112199 0.000007566 6 1 -0.000086637 -0.000112199 -0.000007566 7 8 0.000504502 -0.000291243 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538692 RMS 0.000218276 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000335864 RMS 0.000132166 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 --- 0.02751 0.03924 0.05794 0.09665 0.11088 Eigenvalues --- 0.11351 0.13112 0.21641 0.28199 0.30002 Eigenvalues --- 0.34408 0.34618 0.34625 0.35876 0.36765 Angle between quadratic step and forces= 24.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091301 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 1.78D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77584 0.00003 0.00000 0.00035 0.00035 2.77619 R2 2.05989 -0.00006 0.00000 -0.00026 -0.00026 2.05963 R3 2.05989 -0.00006 0.00000 -0.00026 -0.00026 2.05963 R4 2.70164 0.00034 0.00000 0.00120 0.00120 2.70284 R5 2.05989 -0.00006 0.00000 -0.00026 -0.00026 2.05963 R6 2.05989 -0.00006 0.00000 -0.00026 -0.00026 2.05963 R7 2.70164 0.00034 0.00000 0.00120 0.00120 2.70284 A1 2.08932 -0.00011 0.00000 -0.00100 -0.00100 2.08833 A2 2.08932 -0.00011 0.00000 -0.00100 -0.00100 2.08833 A3 2.00870 0.00016 0.00000 0.00149 0.00149 2.01020 A4 2.01660 -0.00002 0.00000 -0.00014 -0.00014 2.01646 A5 2.01660 -0.00002 0.00000 -0.00014 -0.00014 2.01646 A6 2.08932 -0.00011 0.00000 -0.00100 -0.00100 2.08832 A7 2.08932 -0.00011 0.00000 -0.00100 -0.00100 2.08832 A8 2.00870 0.00016 0.00000 0.00150 0.00150 2.01020 A9 2.01660 -0.00002 0.00000 -0.00014 -0.00014 2.01646 A10 2.01660 -0.00002 0.00000 -0.00014 -0.00014 2.01646 D1 2.66312 -0.00011 0.00000 -0.00076 -0.00076 2.66236 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.66312 0.00011 0.00000 0.00076 0.00076 -2.66236 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.001778 0.001800 YES RMS Displacement 0.000913 0.001200 YES Predicted change in Energy=-9.879365D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4689 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.09 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.4296 -DE/DX = 0.0003 ! ! R5 R(2,5) 1.09 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.09 -DE/DX = -0.0001 ! ! R7 R(2,7) 1.4296 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 119.7093 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 119.7093 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 115.0903 -DE/DX = 0.0002 ! ! A4 A(3,1,7) 115.5425 -DE/DX = 0.0 ! ! A5 A(4,1,7) 115.5425 -DE/DX = 0.0 ! ! A6 A(1,2,5) 119.7093 -DE/DX = -0.0001 ! ! A7 A(1,2,6) 119.7093 -DE/DX = -0.0001 ! ! A8 A(5,2,6) 115.0903 -DE/DX = 0.0002 ! ! A9 A(5,2,7) 115.5425 -DE/DX = 0.0 ! ! A10 A(6,2,7) 115.5425 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 152.5858 -DE/DX = -0.0001 ! ! D2 D(3,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0001 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -152.5858 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|C2H4O1|HHC16|17- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||epoxy optimisation||0,1|C,-4.0030833233,-1.1279574295,0. |C,-3.2687175181,0.1442067739,0.|H,-4.4674592173,-1.4836674812,-0.9197 970851|H,-4.4674592173,-1.4836674812,0.9197970851|H,-3.192931072,0.724 2337015,0.9197971064|H,-3.192931072,0.7242337015,-0.9197971064|O,-2.57 36177702,-1.1050856149,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-153 .7919494|RMSD=3.198e-010|RMSF=2.183e-004|ZeroPoint=0.0574521|Thermal=0 .0606016|Dipole=-0.6624857,0.3824241,0.|DipoleDeriv=0.3988833,0.079541 3,0.,-0.0309383,0.1557843,0.,0.,0.,0.3550134,0.195549,-0.1483689,0.,-0 .0378945,0.3591472,0.,0.,0.,0.3550111,-0.0227482,-0.0611036,-0.042489, -0.0661096,0.0348398,-0.0304358,-0.0703306,-0.0483831,-0.0939962,-0.02 27482,-0.0611036,0.042489,-0.0661096,0.0348398,0.0304358,0.0703306,0.0 483831,-0.0939962,0.075527,-0.0093563,-0.0051069,-0.0043461,-0.0634384 ,-0.0520094,-0.0067236,-0.0850983,-0.093992,0.075527,-0.0093563,0.0051 069,-0.0043461,-0.0634384,0.0520094,0.0067236,0.0850983,-0.093992,-0.6 9999,0.2097473,0.,0.2097444,-0.4577342,0.,0.,0.,-0.3340479|Polar=20.93 54823,4.4102846,26.0296744,0.,0.,22.3645295|PG=CS [SG(C2O1),X(H4)]|NIm ag=0||0.47629779,0.21568738,0.41692120,0.,0.,0.64615411,-0.06342661,-0 .11063476,0.,0.24494885,-0.16809562,-0.22440775,0.,0.08207818,0.648277 81,0.,0.,-0.06192880,0.,0.,0.64615071,-0.08384657,-0.03634704,-0.08626 449,-0.00718592,0.00222173,0.00201811,0.10417203,-0.04131198,-0.074820 54,-0.07618289,-0.00977564,-0.00687312,-0.02802327,0.04727416,0.073299 76,-0.08926990,-0.07639719,-0.26312928,0.00227453,0.00336449,0.0029109 4,0.10068869,0.08138999,0.26711568,-0.08384657,-0.03634704,0.08626449, -0.00718592,0.00222173,-0.00201811,0.00872410,0.00404593,-0.00978392,0 .10417203,-0.04131198,-0.07482054,0.07618289,-0.00977564,-0.00687312,0 .02802327,0.00404593,0.00449284,-0.00963509,0.04727416,0.07329976,0.08 926990,0.07639719,-0.26312928,-0.00227453,-0.00336449,0.00291094,0.009 78392,0.00963509,-0.01701869,-0.10068869,-0.08138999,0.26711568,-0.003 68026,-0.00774883,-0.02527545,-0.04344687,-0.01797978,-0.02283416,0.00 131461,-0.00419832,0.00091611,0.00034571,0.00152551,0.00083278,0.04007 725,0.00424722,-0.01037847,-0.01226626,-0.01301308,-0.11522152,-0.1127 9832,0.00060600,-0.00075985,0.00041607,-0.00074917,0.00079407,-0.00015 646,0.01025490,0.13739960,0.00177609,0.00365226,0.00291071,-0.02151597 ,-0.11550797,-0.26312632,-0.00009787,0.00100140,0.00027166,0.00055174, -0.00064300,0.00053220,0.02013060,0.12789425,0.26711649,-0.00368026,-0 .00774883,0.02527545,-0.04344687,-0.01797978,0.02283416,0.00034571,0.0 0152551,-0.00083278,0.00131461,-0.00419832,-0.00091611,0.00204684,0.00 018954,-0.00345036,0.04007725,0.00424722,-0.01037847,0.01226626,-0.013 01308,-0.11522152,0.11279832,-0.00074917,0.00079407,0.00015646,0.00060 600,-0.00075985,-0.00041607,0.00018954,0.01117063,-0.01329106,0.010254 90,0.13739960,-0.00177609,-0.00365226,0.00291071,0.02151597,0.11550797 ,-0.26312632,-0.00055174,0.00064300,0.00053220,0.00009787,-0.00100140, 0.00027166,0.00345036,0.01329106,-0.01701848,-0.02013060,-0.12789425,0 .26711649,-0.23781751,-0.01686088,0.,-0.08025667,0.11753354,0.,-0.0235 2396,0.00244034,-0.00399273,-0.02352396,0.00244034,0.00399273,0.003342 73,-0.00153540,0.00260577,0.00334273,-0.00153540,-0.00260577,0.3584366 3,0.02653776,-0.02211543,0.,0.07413402,-0.17968077,0.,-0.01705162,0.00 386685,0.00070527,-0.01705162,0.00386685,-0.00070527,0.01795699,-0.023 00446,-0.00310589,0.01795699,-0.02300446,0.00310589,-0.10248253,0.2400 7142,0.,0.,-0.06378818,0.,0.,-0.06379115,-0.02557662,0.01153667,0.0093 1747,0.02557662,-0.01153667,0.00931747,0.02277976,-0.01638033,0.009313 74,-0.02277976,0.01638033,0.00931374,0.,0.,0.09031690||0.00045729,0.00 028476,0.,-0.00001847,-0.00053869,0.,-0.00005380,-0.00013086,0.0000075 3,-0.00005380,-0.00013086,-0.00000753,0.00008664,0.00011220,-0.0000075 7,0.00008664,0.00011220,0.00000757,-0.00050450,0.00029124,0.|||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 10:17:42 2017.