Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\day 4\ethane_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafi ne ---------------------------------------------------------------------- 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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.75019 C 0. 0. 0.75006 H 0. 1.0449 -1.14529 H 0.90491 -0.52245 -1.14529 H -0.90491 -0.52245 -1.14529 H 0. -1.04473 1.14555 H 0.90476 0.52236 1.14555 H -0.90476 0.52236 1.14555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,5) 1.1171 estimate D2E/DX2 ! ! R5 R(2,6) 1.1171 estimate D2E/DX2 ! ! R6 R(2,7) 1.1171 estimate D2E/DX2 ! ! R7 R(2,8) 1.1171 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7129 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7129 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.7129 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2015 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.2015 estimate D2E/DX2 ! ! A6 A(4,1,5) 108.2015 estimate D2E/DX2 ! ! A7 A(1,2,6) 110.7346 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.7346 estimate D2E/DX2 ! ! A9 A(1,2,8) 110.7346 estimate D2E/DX2 ! ! A10 A(6,2,7) 108.1788 estimate D2E/DX2 ! ! A11 A(6,2,8) 108.1788 estimate D2E/DX2 ! ! A12 A(7,2,8) 108.1788 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,1,2,6) 60.0 estimate D2E/DX2 ! ! D8 D(5,1,2,7) -180.0 estimate D2E/DX2 ! ! D9 D(5,1,2,8) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.750189 2 6 0 0.000000 0.000000 0.750061 3 1 0 0.000000 1.044903 -1.145294 4 1 0 0.904912 -0.522451 -1.145294 5 1 0 -0.904912 -0.522451 -1.145294 6 1 0 0.000000 -1.044727 1.145552 7 1 0 0.904760 0.522364 1.145552 8 1 0 -0.904760 0.522364 1.145552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500250 0.000000 3 H 1.117108 2.164299 0.000000 4 H 1.117108 2.164299 1.809825 0.000000 5 H 1.117108 2.164299 1.809825 1.809825 0.000000 6 H 2.164553 1.117080 3.100730 2.517859 2.517859 7 H 2.164553 1.117080 2.517859 2.517859 3.100730 8 H 2.164553 1.117080 2.517859 3.100730 2.517859 6 7 8 6 H 0.000000 7 H 1.809521 0.000000 8 H 1.809521 1.809521 0.000000 Stoichiometry C2H6 Framework group C3V[C3(CC),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 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 0.000000 0.750189 2 6 0 0.000000 0.000000 -0.750061 3 1 0 0.000000 1.044903 1.145294 4 1 0 -0.904912 -0.522451 1.145294 5 1 0 0.904912 -0.522451 1.145294 6 1 0 0.000000 -1.044727 -1.145552 7 1 0 -0.904760 0.522364 -1.145552 8 1 0 0.904760 0.522364 -1.145552 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5600121 20.4287618 20.4287618 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0807371991 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.07D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -79.8363356847 A.U. after 9 cycles NFock= 9 Conv=0.68D-09 -V/T= 2.0122 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17780 -10.17754 -0.75072 -0.60132 -0.43058 Alpha occ. eigenvalues -- -0.43058 -0.36448 -0.33384 -0.33384 Alpha virt. eigenvalues -- 0.09888 0.15436 0.15475 0.15475 0.18451 Alpha virt. eigenvalues -- 0.18451 0.24899 0.49854 0.55184 0.55184 Alpha virt. eigenvalues -- 0.61664 0.61664 0.67899 0.84934 0.84934 Alpha virt. eigenvalues -- 0.85725 0.89013 0.89013 0.93347 1.06084 Alpha virt. eigenvalues -- 1.32698 1.32698 1.44217 1.69784 1.69784 Alpha virt. eigenvalues -- 1.89323 2.03030 2.03030 2.04116 2.04116 Alpha virt. eigenvalues -- 2.04596 2.04655 2.26741 2.26741 2.33462 Alpha virt. eigenvalues -- 2.47318 2.47318 2.65362 2.72506 2.76024 Alpha virt. eigenvalues -- 2.76024 2.87408 2.87408 3.09020 3.19206 Alpha virt. eigenvalues -- 3.34783 3.34783 3.48850 3.48850 4.32227 Alpha virt. eigenvalues -- 4.58207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878991 0.373350 0.388086 0.388086 0.388086 -0.037402 2 C 0.373350 4.879127 -0.037425 -0.037425 -0.037425 0.388078 3 H 0.388086 -0.037425 0.614247 -0.031283 -0.031283 0.005241 4 H 0.388086 -0.037425 -0.031283 0.614247 -0.031283 -0.004533 5 H 0.388086 -0.037425 -0.031283 -0.031283 0.614247 -0.004533 6 H -0.037402 0.388078 0.005241 -0.004533 -0.004533 0.614301 7 H -0.037402 0.388078 -0.004533 -0.004533 0.005241 -0.031306 8 H -0.037402 0.388078 -0.004533 0.005241 -0.004533 -0.031306 7 8 1 C -0.037402 -0.037402 2 C 0.388078 0.388078 3 H -0.004533 -0.004533 4 H -0.004533 0.005241 5 H 0.005241 -0.004533 6 H -0.031306 -0.031306 7 H 0.614301 -0.031306 8 H -0.031306 0.614301 Mulliken charges: 1 1 C -0.304393 2 C -0.304439 3 H 0.101482 4 H 0.101482 5 H 0.101482 6 H 0.101462 7 H 0.101462 8 H 0.101462 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000053 2 C -0.000053 Electronic spatial extent (au): = 109.0977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7543 YY= -14.7543 ZZ= -15.5283 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2580 YY= 0.2580 ZZ= -0.5160 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0007 ZZZ= -0.0030 XYY= 0.0000 XXY= -0.0007 XXZ= 0.0005 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.8217 YYYY= -29.8217 ZZZZ= -91.7155 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2850 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9406 XXZZ= -19.1701 YYZZ= -19.1701 XXYZ= -1.2850 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.208073719915D+01 E-N=-2.679072467328D+02 KE= 7.887651349500D+01 Symmetry A' KE= 7.504390581020D+01 Symmetry A" KE= 3.832607684809D+00 ******************************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: Title Card Required Storage needed: 11124 in NPA, 14659 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.05010 2 C 1 S Val( 2S) 1.11274 -0.26268 3 C 1 S Ryd( 3S) 0.00048 1.22092 4 C 1 S Ryd( 4S) 0.00001 4.34041 5 C 1 px Val( 2p) 1.23905 -0.07679 6 C 1 px Ryd( 3p) 0.00101 0.62817 7 C 1 py Val( 2p) 1.23905 -0.07679 8 C 1 py Ryd( 3p) 0.00101 0.62817 9 C 1 pz Val( 2p) 1.09317 -0.06691 10 C 1 pz Ryd( 3p) 0.00105 0.54489 11 C 1 dxy Ryd( 3d) 0.00058 2.34023 12 C 1 dxz Ryd( 3d) 0.00052 2.18423 13 C 1 dyz Ryd( 3d) 0.00052 2.18423 14 C 1 dx2y2 Ryd( 3d) 0.00058 2.34023 15 C 1 dz2 Ryd( 3d) 0.00066 2.37345 16 C 2 S Cor( 1S) 1.99947 -10.05007 17 C 2 S Val( 2S) 1.11269 -0.26264 18 C 2 S Ryd( 3S) 0.00048 1.22092 19 C 2 S Ryd( 4S) 0.00001 4.34041 20 C 2 px Val( 2p) 1.23905 -0.07677 21 C 2 px Ryd( 3p) 0.00101 0.62818 22 C 2 py Val( 2p) 1.23905 -0.07677 23 C 2 py Ryd( 3p) 0.00101 0.62818 24 C 2 pz Val( 2p) 1.09320 -0.06688 25 C 2 pz Ryd( 3p) 0.00104 0.54492 26 C 2 dxy Ryd( 3d) 0.00058 2.33994 27 C 2 dxz Ryd( 3d) 0.00052 2.18466 28 C 2 dyz Ryd( 3d) 0.00052 2.18466 29 C 2 dx2y2 Ryd( 3d) 0.00058 2.33994 30 C 2 dz2 Ryd( 3d) 0.00066 2.37331 31 H 3 S Val( 1S) 0.76853 0.07667 32 H 3 S Ryd( 2S) 0.00099 0.66494 33 H 3 px Ryd( 2p) 0.00007 2.31019 34 H 3 py Ryd( 2p) 0.00032 2.88790 35 H 3 pz Ryd( 2p) 0.00012 2.37091 36 H 4 S Val( 1S) 0.76853 0.07667 37 H 4 S Ryd( 2S) 0.00099 0.66494 38 H 4 px Ryd( 2p) 0.00026 2.74348 39 H 4 py Ryd( 2p) 0.00014 2.45462 40 H 4 pz Ryd( 2p) 0.00012 2.37091 41 H 5 S Val( 1S) 0.76853 0.07667 42 H 5 S Ryd( 2S) 0.00099 0.66494 43 H 5 px Ryd( 2p) 0.00026 2.74348 44 H 5 py Ryd( 2p) 0.00014 2.45462 45 H 5 pz Ryd( 2p) 0.00012 2.37091 46 H 6 S Val( 1S) 0.76855 0.07670 47 H 6 S Ryd( 2S) 0.00099 0.66492 48 H 6 px Ryd( 2p) 0.00007 2.31018 49 H 6 py Ryd( 2p) 0.00032 2.88785 50 H 6 pz Ryd( 2p) 0.00012 2.37116 51 H 7 S Val( 1S) 0.76855 0.07670 52 H 7 S Ryd( 2S) 0.00099 0.66492 53 H 7 px Ryd( 2p) 0.00026 2.74343 54 H 7 py Ryd( 2p) 0.00014 2.45459 55 H 7 pz Ryd( 2p) 0.00012 2.37116 56 H 8 S Val( 1S) 0.76855 0.07670 57 H 8 S Ryd( 2S) 0.00099 0.66492 58 H 8 px Ryd( 2p) 0.00026 2.74343 59 H 8 py Ryd( 2p) 0.00014 2.45459 60 H 8 pz Ryd( 2p) 0.00012 2.37116 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68987 1.99946 4.68400 0.00641 6.68987 C 2 -0.68986 1.99947 4.68399 0.00641 6.68986 H 3 0.22996 0.00000 0.76853 0.00150 0.77004 H 4 0.22996 0.00000 0.76853 0.00150 0.77004 H 5 0.22996 0.00000 0.76853 0.00150 0.77004 H 6 0.22995 0.00000 0.76855 0.00150 0.77005 H 7 0.22995 0.00000 0.76855 0.00150 0.77005 H 8 0.22995 0.00000 0.76855 0.00150 0.77005 ======================================================================= * Total * 0.00000 3.99893 13.97925 0.02182 18.00000 Natural Population -------------------------------------------------------- Core 3.99893 ( 99.9733% of 4) Valence 13.97925 ( 99.8518% of 14) Natural Minimal Basis 17.97818 ( 99.8788% of 18) Natural Rydberg Basis 0.02182 ( 0.1212% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.57) C 2 [core]2S( 1.11)2p( 3.57) H 3 1S( 0.77) H 4 1S( 0.77) H 5 1S( 0.77) H 6 1S( 0.77) H 7 1S( 0.77) H 8 1S( 0.77) 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 17.93486 0.06514 2 7 0 0 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99893 ( 99.973% of 4) Valence Lewis 13.93593 ( 99.542% of 14) ================== ============================ Total Lewis 17.93486 ( 99.638% of 18) ----------------------------------------------------- Valence non-Lewis 0.05255 ( 0.292% of 18) Rydberg non-Lewis 0.01259 ( 0.070% of 18) ================== ============================ Total non-Lewis 0.06514 ( 0.362% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99705) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0002 0.5402 -0.0172 0.0008 0.0000 0.0000 0.0000 0.0000 -0.8409 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0208 ( 50.00%) 0.7071* C 2 s( 29.22%)p 2.42( 70.73%)d 0.00( 0.04%) 0.0002 0.5403 -0.0172 0.0008 0.0000 0.0000 0.0000 0.0000 0.8408 0.0181 0.0000 0.0000 0.0000 0.0000 0.0208 2. (1.98981) BD ( 1) C 1 - H 3 ( 61.62%) 0.7850* C 1 s( 23.61%)p 3.23( 76.34%)d 0.00( 0.05%) 0.0000 0.4859 0.0051 -0.0002 0.0000 0.0000 0.8162 -0.0100 0.3116 0.0097 0.0000 0.0000 0.0119 -0.0175 -0.0075 ( 38.38%) 0.6195* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0000 -0.0196 -0.0078 3. (1.98981) BD ( 1) C 1 - H 4 ( 61.62%) 0.7850* C 1 s( 23.61%)p 3.23( 76.34%)d 0.00( 0.05%) 0.0000 0.4859 0.0051 -0.0002 -0.7068 0.0086 -0.4081 0.0050 0.3116 0.0097 0.0152 -0.0103 -0.0059 0.0088 -0.0075 ( 38.38%) 0.6195* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0170 0.0098 -0.0078 4. (1.98981) BD ( 1) C 1 - H 5 ( 61.62%) 0.7850* C 1 s( 23.61%)p 3.23( 76.34%)d 0.00( 0.05%) 0.0000 0.4859 0.0051 -0.0002 0.7068 -0.0086 -0.4081 0.0050 0.3116 0.0097 -0.0152 0.0103 -0.0059 0.0088 -0.0075 ( 38.38%) 0.6195* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 -0.0170 0.0098 -0.0078 5. (1.98982) BD ( 1) C 2 - H 6 ( 61.62%) 0.7850* C 2 s( 23.60%)p 3.23( 76.35%)d 0.00( 0.05%) 0.0000 -0.4858 -0.0051 0.0002 0.0000 0.0000 0.8162 -0.0100 0.3117 0.0097 0.0000 0.0000 -0.0119 0.0175 0.0075 ( 38.38%) 0.6195* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 0.0000 -0.0196 -0.0078 6. (1.98982) BD ( 1) C 2 - H 7 ( 61.62%) 0.7850* C 2 s( 23.60%)p 3.23( 76.35%)d 0.00( 0.05%) 0.0000 0.4858 0.0051 -0.0002 -0.7068 0.0086 0.4081 -0.0050 -0.3117 -0.0097 -0.0152 0.0103 -0.0060 0.0088 -0.0075 ( 38.38%) 0.6195* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0170 -0.0098 0.0078 7. (1.98982) BD ( 1) C 2 - H 8 ( 61.62%) 0.7850* C 2 s( 23.60%)p 3.23( 76.35%)d 0.00( 0.05%) 0.0000 0.4858 0.0051 -0.0002 0.7068 -0.0086 0.4081 -0.0050 -0.3117 -0.0097 0.0152 -0.0103 -0.0060 0.0088 -0.0075 ( 38.38%) 0.6195* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 -0.0170 -0.0098 0.0078 8. (1.99947) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00118) RY*( 1) C 1 s( 0.00%)p 1.00( 73.67%)d 0.36( 26.33%) 0.0000 0.0000 0.0000 0.0000 0.0208 0.8580 0.0000 0.0000 0.0000 0.0000 0.1454 -0.4921 0.0000 0.0000 0.0000 11. (0.00118) RY*( 2) C 1 s( 0.00%)p 1.00( 73.67%)d 0.36( 26.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 0.8580 0.0000 0.0000 0.0000 0.0000 -0.4921 0.1454 0.0000 12. (0.00040) RY*( 3) C 1 s( 2.00%)p48.77( 97.72%)d 0.14( 0.27%) 0.0000 0.0041 -0.0700 0.1230 0.0000 0.0000 0.0000 0.0000 0.0268 -0.9882 0.0000 0.0000 0.0000 0.0000 0.0523 13. (0.00007) RY*( 4) C 1 s( 96.85%)p 0.00( 0.21%)d 0.03( 2.94%) 14. (0.00000) RY*( 5) C 1 s( 97.79%)p 0.02( 1.97%)d 0.00( 0.24%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 2.84%)d34.24( 97.16%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 23.56%)d 3.24( 76.44%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 24.77%)d 3.04( 75.23%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 1.63%)d60.18( 98.37%) 19. (0.00000) RY*(10) C 1 s( 3.32%)p 0.06( 0.19%)d29.04( 96.49%) 20. (0.00118) RY*( 1) C 2 s( 0.00%)p 1.00( 73.65%)d 0.36( 26.35%) 0.0000 0.0000 0.0000 0.0000 0.0208 0.8579 0.0000 0.0000 0.0000 0.0000 -0.1454 0.4923 0.0000 0.0000 0.0000 21. (0.00118) RY*( 2) C 2 s( 0.00%)p 1.00( 73.65%)d 0.36( 26.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 0.8579 0.0000 0.0000 0.0000 0.0000 0.4923 -0.1454 0.0000 22. (0.00040) RY*( 3) C 2 s( 2.00%)p48.84( 97.73%)d 0.14( 0.27%) 0.0000 0.0041 -0.0697 0.1230 0.0000 0.0000 0.0000 0.0000 -0.0268 0.9882 0.0000 0.0000 0.0000 0.0000 0.0523 23. (0.00007) RY*( 4) C 2 s( 96.86%)p 0.00( 0.21%)d 0.03( 2.93%) 24. (0.00000) RY*( 5) C 2 s( 97.79%)p 0.02( 1.97%)d 0.00( 0.24%) 25. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00( 2.84%)d34.24( 97.16%) 26. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 23.58%)d 3.24( 76.42%) 27. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 24.78%)d 3.03( 75.22%) 28. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 1.63%)d60.20( 98.37%) 29. (0.00000) RY*(10) C 2 s( 3.31%)p 0.06( 0.19%)d29.18( 96.50%) 30. (0.00100) RY*( 1) H 3 s( 98.15%)p 0.02( 1.85%) -0.0015 0.9907 0.0000 0.0381 -0.1306 31. (0.00007) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00007) RY*( 3) H 3 s( 1.84%)p53.40( 98.16%) 33. (0.00001) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 34. (0.00100) RY*( 1) H 4 s( 98.15%)p 0.02( 1.85%) -0.0015 0.9907 -0.0330 -0.0191 -0.1306 35. (0.00007) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00007) RY*( 3) H 4 s( 1.84%)p53.40( 98.16%) 37. (0.00001) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 38. (0.00100) RY*( 1) H 5 s( 98.15%)p 0.02( 1.85%) -0.0015 0.9907 0.0330 -0.0191 -0.1306 39. (0.00007) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00007) RY*( 3) H 5 s( 1.84%)p53.40( 98.16%) 41. (0.00001) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 42. (0.00100) RY*( 1) H 6 s( 98.16%)p 0.02( 1.84%) -0.0015 0.9908 0.0000 -0.0380 0.1301 43. (0.00007) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00007) RY*( 3) H 6 s( 1.83%)p53.76( 98.17%) 45. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 46. (0.00100) RY*( 1) H 7 s( 98.16%)p 0.02( 1.84%) -0.0015 0.9908 -0.0329 0.0190 0.1301 47. (0.00007) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 48. (0.00007) RY*( 3) H 7 s( 1.83%)p53.76( 98.17%) 49. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 50. (0.00100) RY*( 1) H 8 s( 98.16%)p 0.02( 1.84%) -0.0015 0.9908 0.0329 0.0190 0.1301 51. (0.00007) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 52. (0.00007) RY*( 3) H 8 s( 1.83%)p53.76( 98.17%) 53. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 54. (0.00159) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0002 0.5402 -0.0172 0.0008 0.0000 0.0000 0.0000 0.0000 -0.8409 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0208 ( 50.00%) -0.7071* C 2 s( 29.22%)p 2.42( 70.73%)d 0.00( 0.04%) 0.0002 0.5403 -0.0172 0.0008 0.0000 0.0000 0.0000 0.0000 0.8408 0.0181 0.0000 0.0000 0.0000 0.0000 0.0208 55. (0.00849) BD*( 1) C 1 - H 3 ( 38.38%) 0.6195* C 1 s( 23.61%)p 3.23( 76.34%)d 0.00( 0.05%) 0.0000 -0.4859 -0.0051 0.0002 0.0000 0.0000 -0.8162 0.0100 -0.3116 -0.0097 0.0000 0.0000 -0.0119 0.0175 0.0075 ( 61.62%) -0.7850* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 0.0000 0.0196 0.0078 56. (0.00849) BD*( 1) C 1 - H 4 ( 38.38%) 0.6195* C 1 s( 23.61%)p 3.23( 76.34%)d 0.00( 0.05%) 0.0000 -0.4859 -0.0051 0.0002 0.7068 -0.0086 0.4081 -0.0050 -0.3116 -0.0097 -0.0152 0.0103 0.0059 -0.0088 0.0075 ( 61.62%) -0.7850* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0170 -0.0098 0.0078 57. (0.00849) BD*( 1) C 1 - H 5 ( 38.38%) 0.6195* C 1 s( 23.61%)p 3.23( 76.34%)d 0.00( 0.05%) 0.0000 -0.4859 -0.0051 0.0002 -0.7068 0.0086 0.4081 -0.0050 -0.3116 -0.0097 0.0152 -0.0103 0.0059 -0.0088 0.0075 ( 61.62%) -0.7850* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 0.0170 -0.0098 0.0078 58. (0.00850) BD*( 1) C 2 - H 6 ( 38.38%) 0.6195* C 2 s( 23.60%)p 3.23( 76.35%)d 0.00( 0.05%) 0.0000 0.4858 0.0051 -0.0002 0.0000 0.0000 -0.8162 0.0100 -0.3117 -0.0097 0.0000 0.0000 0.0119 -0.0175 -0.0075 ( 61.62%) -0.7850* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0000 0.0196 0.0078 59. (0.00850) BD*( 1) C 2 - H 7 ( 38.38%) 0.6195* C 2 s( 23.60%)p 3.23( 76.35%)d 0.00( 0.05%) 0.0000 -0.4858 -0.0051 0.0002 0.7068 -0.0086 -0.4081 0.0050 0.3117 0.0097 0.0152 -0.0103 0.0060 -0.0088 0.0075 ( 61.62%) -0.7850* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0170 0.0098 -0.0078 60. (0.00850) BD*( 1) C 2 - H 8 ( 38.38%) 0.6195* C 2 s( 23.60%)p 3.23( 76.35%)d 0.00( 0.05%) 0.0000 -0.4858 -0.0051 0.0002 -0.7068 0.0086 -0.4081 0.0050 0.3117 0.0097 -0.0152 0.0103 0.0060 -0.0088 0.0075 ( 61.62%) -0.7850* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 0.0170 0.0098 -0.0078 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - H 3 69.3 90.0 68.3 90.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 69.3 210.0 68.3 210.0 1.0 -- -- -- 4. BD ( 1) C 1 - H 5 69.3 330.0 68.3 330.0 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) C 1 - H 3 / 21. RY*( 2) C 2 0.63 1.57 0.028 2. BD ( 1) C 1 - H 3 / 58. BD*( 1) C 2 - H 6 3.18 0.91 0.048 3. BD ( 1) C 1 - H 4 / 60. BD*( 1) C 2 - H 8 3.18 0.91 0.048 4. BD ( 1) C 1 - H 5 / 59. BD*( 1) C 2 - H 7 3.18 0.91 0.048 5. BD ( 1) C 2 - H 6 / 11. RY*( 2) C 1 0.63 1.57 0.028 5. BD ( 1) C 2 - H 6 / 55. BD*( 1) C 1 - H 3 3.17 0.91 0.048 6. BD ( 1) C 2 - H 7 / 57. BD*( 1) C 1 - H 5 3.17 0.91 0.048 7. BD ( 1) C 2 - H 8 / 56. BD*( 1) C 1 - H 4 3.17 0.91 0.048 8. CR ( 1) C 1 / 22. RY*( 3) C 2 1.54 10.65 0.114 9. CR ( 1) C 2 / 12. RY*( 3) C 1 1.54 10.65 0.114 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6) 1. BD ( 1) C 1 - C 2 1.99705 -0.60652 2. BD ( 1) C 1 - H 3 1.98981 -0.47690 58(v),21(v) 3. BD ( 1) C 1 - H 4 1.98981 -0.47690 60(v) 4. BD ( 1) C 1 - H 5 1.98981 -0.47690 59(v) 5. BD ( 1) C 2 - H 6 1.98982 -0.47688 55(v),11(v) 6. BD ( 1) C 2 - H 7 1.98982 -0.47688 57(v) 7. BD ( 1) C 2 - H 8 1.98982 -0.47688 56(v) 8. CR ( 1) C 1 1.99947 -10.04994 22(v) 9. CR ( 1) C 2 1.99947 -10.04992 12(v) 10. RY*( 1) C 1 0.00118 1.09156 11. RY*( 2) C 1 0.00118 1.09156 12. RY*( 3) C 1 0.00040 0.60247 13. RY*( 4) C 1 0.00007 1.44667 14. RY*( 5) C 1 0.00000 4.08156 15. RY*( 6) C 1 0.00000 2.26690 16. RY*( 7) C 1 0.00000 1.78965 17. RY*( 8) C 1 0.00000 1.79922 18. RY*( 9) C 1 0.00000 2.25733 19. RY*( 10) C 1 0.00000 2.33789 20. RY*( 1) C 2 0.00118 1.09197 21. RY*( 2) C 2 0.00118 1.09197 22. RY*( 3) C 2 0.00040 0.60253 23. RY*( 4) C 2 0.00007 1.44612 24. RY*( 5) C 2 0.00000 4.08190 25. RY*( 6) C 2 0.00000 2.26663 26. RY*( 7) C 2 0.00000 1.78966 27. RY*( 8) C 2 0.00000 1.79925 28. RY*( 9) C 2 0.00000 2.25704 29. RY*( 10) C 2 0.00000 2.33791 30. RY*( 1) H 3 0.00100 0.69647 31. RY*( 2) H 3 0.00007 2.31019 32. RY*( 3) H 3 0.00007 2.25683 33. RY*( 4) H 3 0.00001 2.96586 34. RY*( 1) H 4 0.00100 0.69647 35. RY*( 2) H 4 0.00007 2.31019 36. RY*( 3) H 4 0.00007 2.25683 37. RY*( 4) H 4 0.00001 2.96586 38. RY*( 1) H 5 0.00100 0.69647 39. RY*( 2) H 5 0.00007 2.31019 40. RY*( 3) H 5 0.00007 2.25683 41. RY*( 4) H 5 0.00001 2.96586 42. RY*( 1) H 6 0.00100 0.69625 43. RY*( 2) H 6 0.00007 2.31018 44. RY*( 3) H 6 0.00007 2.25711 45. RY*( 4) H 6 0.00001 2.96597 46. RY*( 1) H 7 0.00100 0.69625 47. RY*( 2) H 7 0.00007 2.31018 48. RY*( 3) H 7 0.00007 2.25711 49. RY*( 4) H 7 0.00001 2.96597 50. RY*( 1) H 8 0.00100 0.69625 51. RY*( 2) H 8 0.00007 2.31018 52. RY*( 3) H 8 0.00007 2.25711 53. RY*( 4) H 8 0.00001 2.96597 54. BD*( 1) C 1 - C 2 0.00159 0.42929 55. BD*( 1) C 1 - H 3 0.00849 0.43330 56. BD*( 1) C 1 - H 4 0.00849 0.43330 57. BD*( 1) C 1 - H 5 0.00849 0.43330 58. BD*( 1) C 2 - H 6 0.00850 0.43336 59. BD*( 1) C 2 - H 7 0.00850 0.43336 60. BD*( 1) C 2 - H 8 0.00850 0.43336 ------------------------------- Total Lewis 17.93486 ( 99.6381%) Valence non-Lewis 0.05255 ( 0.2920%) Rydberg non-Lewis 0.01259 ( 0.0699%) ------------------------------- Total unit 1 18.00000 (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 0.000000000 0.000000000 -0.024224104 2 6 0.000000000 0.000000000 0.024350085 3 1 0.000000000 -0.013460875 0.001993049 4 1 -0.011657460 0.006730438 0.001993049 5 1 0.011657460 0.006730438 0.001993049 6 1 0.000000000 0.013419428 -0.002035043 7 1 -0.011621565 -0.006709714 -0.002035043 8 1 0.011621565 -0.006709714 -0.002035043 ------------------------------------------------------------------- Cartesian Forces: Max 0.024350085 RMS 0.009763673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018244957 RMS 0.007311878 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00763 0.05836 0.05836 0.05840 0.05840 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31859 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.31862 0.32351 RFO step: Lambda=-4.92506269D-03 EMin= 7.62640418D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03334849 RMS(Int)= 0.00038144 Iteration 2 RMS(Cart)= 0.00045778 RMS(Int)= 0.00009610 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009610 ClnCor: largest displacement from symmetrization is 4.13D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 0.01824 0.00000 0.05555 0.05555 2.89061 R2 2.11103 -0.01330 0.00000 -0.04110 -0.04110 2.06993 R3 2.11103 -0.01330 0.00000 -0.04110 -0.04110 2.06993 R4 2.11103 -0.01330 0.00000 -0.04110 -0.04110 2.06993 R5 2.11098 -0.01327 0.00000 -0.04102 -0.04102 2.06996 R6 2.11098 -0.01327 0.00000 -0.04102 -0.04102 2.06996 R7 2.11098 -0.01327 0.00000 -0.04102 -0.04102 2.06996 A1 1.93230 0.00292 0.00000 0.01773 0.01757 1.94988 A2 1.93230 0.00292 0.00000 0.01773 0.01757 1.94988 A3 1.93230 0.00292 0.00000 0.01773 0.01757 1.94988 A4 1.88847 -0.00305 0.00000 -0.01852 -0.01866 1.86981 A5 1.88847 -0.00305 0.00000 -0.01852 -0.01866 1.86981 A6 1.88847 -0.00305 0.00000 -0.01852 -0.01866 1.86981 A7 1.93268 0.00287 0.00000 0.01741 0.01727 1.94995 A8 1.93268 0.00287 0.00000 0.01741 0.01727 1.94995 A9 1.93268 0.00287 0.00000 0.01741 0.01727 1.94995 A10 1.88808 -0.00300 0.00000 -0.01821 -0.01835 1.86973 A11 1.88808 -0.00300 0.00000 -0.01821 -0.01835 1.86973 A12 1.88808 -0.00300 0.00000 -0.01821 -0.01835 1.86973 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.018245 0.000450 NO RMS Force 0.007312 0.000300 NO Maximum Displacement 0.051605 0.001800 NO RMS Displacement 0.033059 0.001200 NO Predicted change in Energy=-2.504560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.764772 2 6 0 0.000000 0.000000 0.764874 3 1 0 0.000000 1.017595 -1.170128 4 1 0 0.881263 -0.508797 -1.170128 5 1 0 -0.881263 -0.508797 -1.170128 6 1 0 0.000000 -1.017580 1.170309 7 1 0 0.881250 0.508790 1.170309 8 1 0 -0.881250 0.508790 1.170309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529646 0.000000 3 H 1.095360 2.186260 0.000000 4 H 1.095360 2.186260 1.762526 0.000000 5 H 1.095360 2.186260 1.762526 1.762526 0.000000 6 H 2.186323 1.095375 3.101545 2.552084 2.552084 7 H 2.186323 1.095375 2.552084 2.552084 3.101545 8 H 2.186323 1.095375 2.552084 3.101545 2.552084 6 7 8 6 H 0.000000 7 H 1.762500 0.000000 8 H 1.762500 1.762500 0.000000 Stoichiometry C2H6 Framework group C3V[C3(CC),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 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 0.000000 0.764836 2 6 0 0.000000 0.000000 -0.764810 3 1 0 0.000000 1.017595 1.170193 4 1 0 -0.881263 -0.508797 1.170193 5 1 0 0.881263 -0.508797 1.170193 6 1 0 0.000000 -1.017580 -1.170245 7 1 0 -0.881250 0.508790 -1.170245 8 1 0 0.881250 0.508790 -1.170245 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7118691 19.8573845 19.8573845 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1168382817 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.14D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\day 4\ethane_opt.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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?A) (?B) (?B) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=2594021. 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) = -79.8387106202 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0108 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 0.000000000 0.000000000 -0.001443903 2 6 0.000000000 0.000000000 0.001477975 3 1 0.000000000 0.000245110 0.000812089 4 1 0.000212271 -0.000122555 0.000812089 5 1 -0.000212271 -0.000122555 0.000812089 6 1 0.000000000 -0.000241088 -0.000823446 7 1 0.000208789 0.000120544 -0.000823446 8 1 -0.000208789 0.000120544 -0.000823446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477975 RMS 0.000599879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992364 RMS 0.000585333 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-03 DEPred=-2.50D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9202D-01 Trust test= 9.48D-01 RLast= 1.31D-01 DXMaxT set to 3.92D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.05660 0.05660 0.05661 0.05661 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17034 0.31139 0.31859 0.31859 0.31860 Eigenvalues --- 0.31862 0.31862 0.33034 RFO step: Lambda=-4.25952592D-05 EMin= 7.62640418D-03 Quartic linear search produced a step of -0.04146. Iteration 1 RMS(Cart)= 0.00499945 RMS(Int)= 0.00001234 Iteration 2 RMS(Cart)= 0.00001347 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 ClnCor: largest displacement from symmetrization is 6.91D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89061 -0.00099 -0.00230 -0.00004 -0.00235 2.88827 R2 2.06993 -0.00007 0.00170 -0.00236 -0.00066 2.06927 R3 2.06993 -0.00007 0.00170 -0.00236 -0.00066 2.06927 R4 2.06993 -0.00007 0.00170 -0.00236 -0.00066 2.06927 R5 2.06996 -0.00008 0.00170 -0.00238 -0.00068 2.06928 R6 2.06996 -0.00008 0.00170 -0.00238 -0.00068 2.06928 R7 2.06996 -0.00008 0.00170 -0.00238 -0.00068 2.06928 A1 1.94988 -0.00081 -0.00073 -0.00390 -0.00464 1.94524 A2 1.94988 -0.00081 -0.00073 -0.00390 -0.00464 1.94524 A3 1.94988 -0.00081 -0.00073 -0.00390 -0.00464 1.94524 A4 1.86981 0.00087 0.00077 0.00421 0.00498 1.87479 A5 1.86981 0.00087 0.00077 0.00421 0.00498 1.87479 A6 1.86981 0.00087 0.00077 0.00421 0.00498 1.87479 A7 1.94995 -0.00082 -0.00072 -0.00397 -0.00469 1.94526 A8 1.94995 -0.00082 -0.00072 -0.00397 -0.00469 1.94526 A9 1.94995 -0.00082 -0.00072 -0.00397 -0.00469 1.94526 A10 1.86973 0.00088 0.00076 0.00429 0.00504 1.87477 A11 1.86973 0.00088 0.00076 0.00429 0.00504 1.87477 A12 1.86973 0.00088 0.00076 0.00429 0.00504 1.87477 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.010409 0.001800 NO RMS Displacement 0.005009 0.001200 NO Predicted change in Energy=-2.603050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.764129 2 6 0 0.000000 0.000000 0.764276 3 1 0 0.000000 1.019138 -1.164635 4 1 0 0.882600 -0.509569 -1.164635 5 1 0 -0.882600 -0.509569 -1.164635 6 1 0 0.000000 -1.019135 1.164800 7 1 0 0.882597 0.509567 1.164800 8 1 0 -0.882597 0.509567 1.164800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528405 0.000000 3 H 1.095011 2.181592 0.000000 4 H 1.095011 2.181592 1.765199 0.000000 5 H 1.095011 2.181592 1.765199 1.765199 0.000000 6 H 2.181605 1.095014 3.095291 2.542619 2.542619 7 H 2.181605 1.095014 2.542619 2.542619 3.095291 8 H 2.181605 1.095014 2.542619 3.095291 2.542619 6 7 8 6 H 0.000000 7 H 1.765193 0.000000 8 H 1.765193 1.765193 0.000000 Stoichiometry C2H6 Framework group C3V[C3(CC),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 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 0.000000 0.764205 2 6 0 0.000000 0.000000 -0.764199 3 1 0 0.000000 1.019138 1.164712 4 1 0 -0.882600 -0.509569 1.164712 5 1 0 0.882600 -0.509569 1.164712 6 1 0 0.000000 -1.019135 -1.164724 7 1 0 -0.882597 0.509567 -1.164724 8 1 0 0.882597 0.509567 -1.164724 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4666763 19.9285685 19.9285685 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1542649039 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.13D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\day 4\ethane_opt.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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?A) (?B) (?B) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -79.8387396695 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0107 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 0.000000000 0.000000000 -0.000907927 2 6 0.000000000 0.000000000 0.000915309 3 1 0.000000000 0.000123574 0.000098754 4 1 0.000107018 -0.000061787 0.000098754 5 1 -0.000107018 -0.000061787 0.000098754 6 1 0.000000000 -0.000122897 -0.000101215 7 1 0.000106432 0.000061448 -0.000101215 8 1 -0.000106432 0.000061448 -0.000101215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915309 RMS 0.000274866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611664 RMS 0.000151096 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.90D-05 DEPred=-2.60D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 6.5930D-01 5.1043D-02 Trust test= 1.12D+00 RLast= 1.70D-02 DXMaxT set to 3.92D-01 ITU= 1 1 0 Eigenvalues --- 0.00763 0.05708 0.05708 0.05708 0.05708 Eigenvalues --- 0.13178 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31367 0.31859 0.31859 0.31860 Eigenvalues --- 0.31862 0.31862 0.37222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.41538571D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13781 -0.13781 Iteration 1 RMS(Cart)= 0.00072429 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000131 ClnCor: largest displacement from symmetrization is 5.20D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88827 0.00061 -0.00032 0.00249 0.00216 2.89043 R2 2.06927 0.00008 -0.00009 0.00026 0.00017 2.06944 R3 2.06927 0.00008 -0.00009 0.00026 0.00017 2.06944 R4 2.06927 0.00008 -0.00009 0.00026 0.00017 2.06944 R5 2.06928 0.00008 -0.00009 0.00025 0.00016 2.06944 R6 2.06928 0.00008 -0.00009 0.00025 0.00016 2.06944 R7 2.06928 0.00008 -0.00009 0.00025 0.00016 2.06944 A1 1.94524 -0.00013 -0.00064 -0.00048 -0.00112 1.94412 A2 1.94524 -0.00013 -0.00064 -0.00048 -0.00112 1.94412 A3 1.94524 -0.00013 -0.00064 -0.00048 -0.00112 1.94412 A4 1.87479 0.00014 0.00069 0.00051 0.00119 1.87599 A5 1.87479 0.00014 0.00069 0.00051 0.00119 1.87599 A6 1.87479 0.00014 0.00069 0.00051 0.00119 1.87599 A7 1.94526 -0.00013 -0.00065 -0.00049 -0.00113 1.94412 A8 1.94526 -0.00013 -0.00065 -0.00049 -0.00113 1.94412 A9 1.94526 -0.00013 -0.00065 -0.00049 -0.00113 1.94412 A10 1.87477 0.00014 0.00069 0.00052 0.00121 1.87599 A11 1.87477 0.00014 0.00069 0.00052 0.00121 1.87599 A12 1.87477 0.00014 0.00069 0.00052 0.00121 1.87599 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-1.664953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.764694 2 6 0 0.000000 0.000000 0.764856 3 1 0 0.000000 1.019667 -1.164094 4 1 0 0.883058 -0.509834 -1.164094 5 1 0 -0.883058 -0.509834 -1.164094 6 1 0 0.000000 -1.019667 1.164255 7 1 0 0.883058 0.509834 1.164255 8 1 0 -0.883058 0.509834 1.164255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529550 0.000000 3 H 1.095099 2.181873 0.000000 4 H 1.095099 2.181873 1.766115 0.000000 5 H 1.095099 2.181873 1.766115 1.766115 0.000000 6 H 2.181872 1.095099 3.095173 2.541836 2.541836 7 H 2.181872 1.095099 2.541836 2.541836 3.095173 8 H 2.181872 1.095099 2.541836 3.095173 2.541836 6 7 8 6 H 0.000000 7 H 1.766116 0.000000 8 H 1.766116 1.766116 0.000000 Stoichiometry C2H6 Framework group C3V[C3(CC),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 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 0.000000 0.764775 2 6 0 0.000000 0.000000 -0.764775 3 1 0 0.000000 1.019667 1.164175 4 1 0 -0.883058 -0.509834 1.164175 5 1 0 0.883058 -0.509834 1.164175 6 1 0 0.000000 -1.019667 -1.164174 7 1 0 -0.883058 0.509834 -1.164174 8 1 0 0.883058 0.509834 -1.164174 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3829401 19.9155083 19.9155083 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1419322788 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.13D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\day 4\ethane_opt.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) (?B) (?A) (?B) (?B) (?B) (?A) (?A) (?A) Virtual (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?A) (?B) (?B) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?B) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -79.8387415876 A.U. after 6 cycles NFock= 6 Conv=0.79D-09 -V/T= 2.0108 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 0.000000000 0.000000000 -0.000228589 2 6 0.000000000 0.000000000 0.000227939 3 1 0.000000000 -0.000008271 0.000010269 4 1 -0.000007163 0.000004136 0.000010269 5 1 0.000007163 0.000004136 0.000010269 6 1 0.000000000 0.000008133 -0.000010053 7 1 -0.000007044 -0.000004067 -0.000010053 8 1 0.000007044 -0.000004067 -0.000010053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228589 RMS 0.000066217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197781 RMS 0.000037981 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.92D-06 DEPred=-1.66D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-03 DXNew= 6.5930D-01 1.3794D-02 Trust test= 1.15D+00 RLast= 4.60D-03 DXMaxT set to 3.92D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00763 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.12221 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31698 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.31862 0.34425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.92510752D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26050 -0.29687 0.03637 Iteration 1 RMS(Cart)= 0.00011728 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 5.84D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89043 0.00020 0.00065 0.00013 0.00078 2.89121 R2 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R3 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R4 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R5 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R6 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R7 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 A1 1.94412 -0.00001 -0.00012 -0.00001 -0.00013 1.94399 A2 1.94412 -0.00001 -0.00012 -0.00001 -0.00013 1.94399 A3 1.94412 -0.00001 -0.00012 -0.00001 -0.00013 1.94399 A4 1.87599 0.00001 0.00013 0.00001 0.00014 1.87613 A5 1.87599 0.00001 0.00013 0.00001 0.00014 1.87613 A6 1.87599 0.00001 0.00013 0.00001 0.00014 1.87613 A7 1.94412 -0.00001 -0.00012 -0.00001 -0.00013 1.94399 A8 1.94412 -0.00001 -0.00012 -0.00001 -0.00013 1.94399 A9 1.94412 -0.00001 -0.00012 -0.00001 -0.00013 1.94399 A10 1.87599 0.00001 0.00013 0.00001 0.00014 1.87613 A11 1.87599 0.00001 0.00013 0.00001 0.00014 1.87613 A12 1.87599 0.00001 0.00013 0.00001 0.00014 1.87613 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-8.166032D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0951 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.3901 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.3901 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3901 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.486 -DE/DX = 0.0 ! ! A5 A(3,1,5) 107.486 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.486 -DE/DX = 0.0 ! ! A7 A(1,2,6) 111.39 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.39 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.39 -DE/DX = 0.0 ! ! A10 A(6,2,7) 107.4861 -DE/DX = 0.0 ! ! A11 A(6,2,8) 107.4861 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.4861 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -60.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 60.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -60.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 60.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 60.0 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.764694 2 6 0 0.000000 0.000000 0.764856 3 1 0 0.000000 1.019667 -1.164094 4 1 0 0.883058 -0.509834 -1.164094 5 1 0 -0.883058 -0.509834 -1.164094 6 1 0 0.000000 -1.019667 1.164255 7 1 0 0.883058 0.509834 1.164255 8 1 0 -0.883058 0.509834 1.164255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529550 0.000000 3 H 1.095099 2.181873 0.000000 4 H 1.095099 2.181873 1.766115 0.000000 5 H 1.095099 2.181873 1.766115 1.766115 0.000000 6 H 2.181872 1.095099 3.095173 2.541836 2.541836 7 H 2.181872 1.095099 2.541836 2.541836 3.095173 8 H 2.181872 1.095099 2.541836 3.095173 2.541836 6 7 8 6 H 0.000000 7 H 1.766116 0.000000 8 H 1.766116 1.766116 0.000000 Stoichiometry C2H6 Framework group C3V[C3(CC),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 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 0.000000 0.764775 2 6 0 0.000000 0.000000 -0.764775 3 1 0 0.000000 1.019667 1.164175 4 1 0 -0.883058 -0.509834 1.164175 5 1 0 0.883058 -0.509834 1.164175 6 1 0 0.000000 -1.019667 -1.164174 7 1 0 -0.883058 0.509834 -1.164174 8 1 0 0.883058 0.509834 -1.164174 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3829401 19.9155083 19.9155083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?B) (?A) (?B) (?C) (?C) (?A) (?D) (?D) Virtual (?A) (?B) (?C) (?C) (?D) (?D) (?B) (?A) (?C) (?C) (?D) (?D) (?B) (?C) (?C) (?A) (?D) (?D) (?B) (?A) (?C) (?C) (?B) (?D) (?D) (?A) (?B) (?A) (?C) (?C) (?D) (?D) (?C) (?C) (?B) (?D) (?D) (?A) (?B) (?C) (?C) (?D) (?D) (?A) (?B) (?D) (?D) (?C) (?C) (?A) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.17259 -10.17237 -0.74776 -0.61192 -0.42946 Alpha occ. eigenvalues -- -0.42946 -0.36326 -0.33912 -0.33912 Alpha virt. eigenvalues -- 0.10500 0.15617 0.16389 0.16389 0.19010 Alpha virt. eigenvalues -- 0.19010 0.24224 0.50788 0.53955 0.53955 Alpha virt. eigenvalues -- 0.61918 0.61918 0.66641 0.86636 0.86636 Alpha virt. eigenvalues -- 0.88174 0.89484 0.89484 0.95362 1.06487 Alpha virt. eigenvalues -- 1.32782 1.32782 1.44075 1.67854 1.67854 Alpha virt. eigenvalues -- 1.86152 2.05749 2.05793 2.06523 2.06523 Alpha virt. eigenvalues -- 2.08747 2.08747 2.26641 2.26641 2.33844 Alpha virt. eigenvalues -- 2.47977 2.47977 2.69026 2.77456 2.79948 Alpha virt. eigenvalues -- 2.79948 2.90626 2.90626 3.14656 3.23738 Alpha virt. eigenvalues -- 3.39702 3.39702 3.52139 3.52139 4.32121 Alpha virt. eigenvalues -- 4.57978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871341 0.374034 0.391241 0.391241 0.391241 -0.034833 2 C 0.374034 4.871340 -0.034833 -0.034833 -0.034833 0.391241 3 H 0.391241 -0.034833 0.608155 -0.033120 -0.033120 0.004860 4 H 0.391241 -0.034833 -0.033120 0.608155 -0.033120 -0.004024 5 H 0.391241 -0.034833 -0.033120 -0.033120 0.608155 -0.004024 6 H -0.034833 0.391241 0.004860 -0.004024 -0.004024 0.608154 7 H -0.034833 0.391241 -0.004024 -0.004024 0.004860 -0.033120 8 H -0.034833 0.391241 -0.004024 0.004860 -0.004024 -0.033120 7 8 1 C -0.034833 -0.034833 2 C 0.391241 0.391241 3 H -0.004024 -0.004024 4 H -0.004024 0.004860 5 H 0.004860 -0.004024 6 H -0.033120 -0.033120 7 H 0.608154 -0.033120 8 H -0.033120 0.608154 Mulliken charges: 1 1 C -0.314597 2 C -0.314597 3 H 0.104866 4 H 0.104866 5 H 0.104866 6 H 0.104866 7 H 0.104866 8 H 0.104866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 109.5599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7253 YY= -14.7253 ZZ= -15.1768 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1505 YY= 0.1505 ZZ= -0.3010 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8600 YYYY= -28.8600 ZZZZ= -92.5079 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2047 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6200 XXZZ= -19.1942 YYZZ= -19.1942 XXYZ= -1.2047 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.214193227884D+01 E-N=-2.681181015054D+02 KE= 7.898760100098D+01 Symmetry A' KE= 7.509481964530D+01 Symmetry A" KE= 3.892781355684D+00 ******************************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: Title Card Required Storage needed: 11124 in NPA, 14659 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99950 -10.04533 2 C 1 S Val( 2S) 1.10953 -0.25256 3 C 1 S Ryd( 3S) 0.00035 1.22162 4 C 1 S Ryd( 4S) 0.00001 4.34273 5 C 1 px Val( 2p) 1.24228 -0.06943 6 C 1 px Ryd( 3p) 0.00095 0.62572 7 C 1 py Val( 2p) 1.24228 -0.06943 8 C 1 py Ryd( 3p) 0.00095 0.62572 9 C 1 pz Val( 2p) 1.08766 -0.06203 10 C 1 pz Ryd( 3p) 0.00067 0.54853 11 C 1 dxy Ryd( 3d) 0.00054 2.36192 12 C 1 dxz Ryd( 3d) 0.00055 2.20979 13 C 1 dyz Ryd( 3d) 0.00055 2.20979 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.36192 15 C 1 dz2 Ryd( 3d) 0.00059 2.35965 16 C 2 S Cor( 1S) 1.99950 -10.04533 17 C 2 S Val( 2S) 1.10953 -0.25256 18 C 2 S Ryd( 3S) 0.00035 1.22162 19 C 2 S Ryd( 4S) 0.00001 4.34273 20 C 2 px Val( 2p) 1.24228 -0.06943 21 C 2 px Ryd( 3p) 0.00095 0.62572 22 C 2 py Val( 2p) 1.24228 -0.06943 23 C 2 py Ryd( 3p) 0.00095 0.62572 24 C 2 pz Val( 2p) 1.08766 -0.06203 25 C 2 pz Ryd( 3p) 0.00067 0.54853 26 C 2 dxy Ryd( 3d) 0.00054 2.36193 27 C 2 dxz Ryd( 3d) 0.00055 2.20979 28 C 2 dyz Ryd( 3d) 0.00055 2.20979 29 C 2 dx2y2 Ryd( 3d) 0.00054 2.36193 30 C 2 dz2 Ryd( 3d) 0.00059 2.35965 31 H 3 S Val( 1S) 0.76955 0.09322 32 H 3 S Ryd( 2S) 0.00093 0.65410 33 H 3 px Ryd( 2p) 0.00009 2.32407 34 H 3 py Ryd( 2p) 0.00031 2.92619 35 H 3 pz Ryd( 2p) 0.00012 2.39377 36 H 4 S Val( 1S) 0.76955 0.09322 37 H 4 S Ryd( 2S) 0.00093 0.65410 38 H 4 px Ryd( 2p) 0.00025 2.77566 39 H 4 py Ryd( 2p) 0.00014 2.47460 40 H 4 pz Ryd( 2p) 0.00012 2.39377 41 H 5 S Val( 1S) 0.76955 0.09322 42 H 5 S Ryd( 2S) 0.00093 0.65410 43 H 5 px Ryd( 2p) 0.00025 2.77566 44 H 5 py Ryd( 2p) 0.00014 2.47460 45 H 5 pz Ryd( 2p) 0.00012 2.39377 46 H 6 S Val( 1S) 0.76955 0.09322 47 H 6 S Ryd( 2S) 0.00093 0.65410 48 H 6 px Ryd( 2p) 0.00009 2.32407 49 H 6 py Ryd( 2p) 0.00031 2.92619 50 H 6 pz Ryd( 2p) 0.00012 2.39377 51 H 7 S Val( 1S) 0.76955 0.09322 52 H 7 S Ryd( 2S) 0.00093 0.65410 53 H 7 px Ryd( 2p) 0.00025 2.77566 54 H 7 py Ryd( 2p) 0.00014 2.47460 55 H 7 pz Ryd( 2p) 0.00012 2.39377 56 H 8 S Val( 1S) 0.76955 0.09322 57 H 8 S Ryd( 2S) 0.00093 0.65410 58 H 8 px Ryd( 2p) 0.00025 2.77566 59 H 8 py Ryd( 2p) 0.00014 2.47460 60 H 8 pz Ryd( 2p) 0.00012 2.39377 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68698 1.99950 4.68176 0.00572 6.68698 C 2 -0.68698 1.99950 4.68176 0.00572 6.68698 H 3 0.22899 0.00000 0.76955 0.00145 0.77101 H 4 0.22899 0.00000 0.76955 0.00145 0.77101 H 5 0.22899 0.00000 0.76955 0.00145 0.77101 H 6 0.22899 0.00000 0.76955 0.00145 0.77101 H 7 0.22899 0.00000 0.76955 0.00145 0.77101 H 8 0.22899 0.00000 0.76955 0.00145 0.77101 ======================================================================= * Total * 0.00000 3.99900 13.98083 0.02017 18.00000 Natural Population -------------------------------------------------------- Core 3.99900 ( 99.9751% of 4) Valence 13.98083 ( 99.8631% of 14) Natural Minimal Basis 17.97983 ( 99.8880% of 18) Natural Rydberg Basis 0.02017 ( 0.1120% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.57) C 2 [core]2S( 1.11)2p( 3.57) H 3 1S( 0.77) H 4 1S( 0.77) H 5 1S( 0.77) H 6 1S( 0.77) H 7 1S( 0.77) H 8 1S( 0.77) 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 17.94351 0.05649 2 7 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99900 ( 99.975% of 4) Valence Lewis 13.94450 ( 99.604% of 14) ================== ============================ Total Lewis 17.94351 ( 99.686% of 18) ----------------------------------------------------- Valence non-Lewis 0.04451 ( 0.247% of 18) Rydberg non-Lewis 0.01198 ( 0.067% of 18) ================== ============================ Total non-Lewis 0.05649 ( 0.314% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99735) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) 0.0002 0.5301 -0.0142 0.0010 0.0000 0.0000 0.0000 0.0000 -0.8475 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0197 ( 50.00%) 0.7071* C 2 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) 0.0002 0.5301 -0.0142 0.0010 0.0000 0.0000 0.0000 0.0000 0.8475 0.0111 0.0000 0.0000 0.0000 0.0000 0.0197 2. (1.99119) BD ( 1) C 1 - H 3 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 0.0000 0.0000 0.8162 -0.0076 0.3058 0.0090 0.0000 0.0000 0.0133 -0.0170 -0.0069 ( 38.44%) 0.6200* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0000 -0.0194 -0.0080 3. (1.99119) BD ( 1) C 1 - H 4 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 -0.7068 0.0066 -0.4081 0.0038 0.3058 0.0090 0.0147 -0.0115 -0.0067 0.0085 -0.0069 ( 38.44%) 0.6200* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0168 0.0097 -0.0080 4. (1.99119) BD ( 1) C 1 - H 5 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 0.7068 -0.0066 -0.4081 0.0038 0.3058 0.0090 -0.0147 0.0115 -0.0067 0.0085 -0.0069 ( 38.44%) 0.6200* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0168 0.0097 -0.0080 5. (1.99119) BD ( 1) C 2 - H 6 ( 61.56%) 0.7846* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 0.0000 0.0000 0.8162 -0.0076 0.3058 0.0090 0.0000 0.0000 -0.0133 0.0170 0.0069 ( 38.44%) 0.6200* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0000 -0.0194 -0.0080 6. (1.99119) BD ( 1) C 2 - H 7 ( 61.56%) 0.7846* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 -0.7068 0.0066 0.4081 -0.0038 -0.3058 -0.0090 -0.0147 0.0115 -0.0067 0.0085 -0.0069 ( 38.44%) 0.6200* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0168 -0.0097 0.0080 7. (1.99119) BD ( 1) C 2 - H 8 ( 61.56%) 0.7846* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 0.7068 -0.0066 0.4081 -0.0038 -0.3058 -0.0090 0.0147 -0.0115 -0.0067 0.0085 -0.0069 ( 38.44%) 0.6200* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0168 -0.0097 0.0080 8. (1.99950) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99950) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00115) RY*( 1) C 1 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0185 0.8727 0.0000 0.0000 0.0000 0.0000 0.1287 -0.4707 0.0000 0.0000 0.0000 11. (0.00115) RY*( 2) C 1 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0185 0.8727 0.0000 0.0000 0.0000 0.0000 -0.4707 0.1287 0.0000 12. (0.00027) RY*( 3) C 1 s( 2.43%)p40.16( 97.41%)d 0.07( 0.16%) 0.0000 0.0071 -0.0814 0.1326 0.0000 0.0000 0.0000 0.0000 0.0198 -0.9868 0.0000 0.0000 0.0000 0.0000 0.0404 13. (0.00008) RY*( 4) C 1 s( 95.18%)p 0.00( 0.25%)d 0.05( 4.57%) 14. (0.00000) RY*( 5) C 1 s( 97.23%)p 0.02( 2.33%)d 0.00( 0.43%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 2.17%)d45.02( 97.83%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 21.71%)d 3.61( 78.29%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 22.56%)d 3.43( 77.44%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 1.33%)d74.46( 98.67%) 19. (0.00000) RY*(10) C 1 s( 5.14%)p 0.02( 0.08%)d18.42( 94.78%) 20. (0.00115) RY*( 1) C 2 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0185 0.8727 0.0000 0.0000 0.0000 0.0000 -0.1287 0.4707 0.0000 0.0000 0.0000 21. (0.00115) RY*( 2) C 2 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0185 0.8727 0.0000 0.0000 0.0000 0.0000 0.4707 -0.1287 0.0000 22. (0.00027) RY*( 3) C 2 s( 2.43%)p40.16( 97.41%)d 0.07( 0.16%) 0.0000 0.0071 -0.0814 0.1326 0.0000 0.0000 0.0000 0.0000 -0.0198 0.9868 0.0000 0.0000 0.0000 0.0000 0.0404 23. (0.00008) RY*( 4) C 2 s( 95.18%)p 0.00( 0.25%)d 0.05( 4.57%) 24. (0.00000) RY*( 5) C 2 s( 97.23%)p 0.02( 2.33%)d 0.00( 0.43%) 25. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00( 2.17%)d45.02( 97.83%) 26. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 21.71%)d 3.61( 78.29%) 27. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 22.56%)d 3.43( 77.44%) 28. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 1.33%)d74.46( 98.67%) 29. (0.00000) RY*(10) C 2 s( 5.14%)p 0.02( 0.08%)d18.42( 94.78%) 30. (0.00095) RY*( 1) H 3 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0000 0.0321 -0.1113 31. (0.00009) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00007) RY*( 3) H 3 s( 1.33%)p74.16( 98.67%) 33. (0.00001) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 34. (0.00095) RY*( 1) H 4 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0278 -0.0160 -0.1113 35. (0.00009) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00007) RY*( 3) H 4 s( 1.33%)p74.16( 98.67%) 37. (0.00001) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 38. (0.00095) RY*( 1) H 5 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0278 -0.0160 -0.1113 39. (0.00009) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00007) RY*( 3) H 5 s( 1.33%)p74.16( 98.67%) 41. (0.00001) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 42. (0.00095) RY*( 1) H 6 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0000 -0.0321 0.1113 43. (0.00009) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00007) RY*( 3) H 6 s( 1.33%)p74.16( 98.67%) 45. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 46. (0.00095) RY*( 1) H 7 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0278 0.0160 0.1113 47. (0.00009) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 48. (0.00007) RY*( 3) H 7 s( 1.33%)p74.16( 98.67%) 49. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 50. (0.00095) RY*( 1) H 8 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0278 0.0160 0.1113 51. (0.00009) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 52. (0.00007) RY*( 3) H 8 s( 1.33%)p74.16( 98.67%) 53. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 54. (0.00152) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) -0.0002 -0.5301 0.0142 -0.0010 0.0000 0.0000 0.0000 0.0000 0.8475 0.0111 0.0000 0.0000 0.0000 0.0000 -0.0197 ( 50.00%) -0.7071* C 2 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) -0.0002 -0.5301 0.0142 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.8475 -0.0111 0.0000 0.0000 0.0000 0.0000 -0.0197 55. (0.00717) BD*( 1) C 1 - H 3 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 0.0000 0.0000 -0.8162 0.0076 -0.3058 -0.0090 0.0000 0.0000 -0.0133 0.0170 0.0069 ( 61.56%) -0.7846* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0000 0.0194 0.0080 56. (0.00717) BD*( 1) C 1 - H 4 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 0.7068 -0.0066 0.4081 -0.0038 -0.3058 -0.0090 -0.0147 0.0115 0.0067 -0.0085 0.0069 ( 61.56%) -0.7846* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0168 -0.0097 0.0080 57. (0.00717) BD*( 1) C 1 - H 5 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 -0.7068 0.0066 0.4081 -0.0038 -0.3058 -0.0090 0.0147 -0.0115 0.0067 -0.0085 0.0069 ( 61.56%) -0.7846* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0168 -0.0097 0.0080 58. (0.00717) BD*( 1) C 2 - H 6 ( 38.44%) 0.6200* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 0.0000 0.0000 -0.8162 0.0076 -0.3058 -0.0090 0.0000 0.0000 0.0133 -0.0170 -0.0069 ( 61.56%) -0.7846* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0000 0.0194 0.0080 59. (0.00717) BD*( 1) C 2 - H 7 ( 38.44%) 0.6200* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 0.7068 -0.0066 -0.4081 0.0038 0.3058 0.0090 0.0147 -0.0115 0.0067 -0.0085 0.0069 ( 61.56%) -0.7846* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0168 0.0097 -0.0080 60. (0.00717) BD*( 1) C 2 - H 8 ( 38.44%) 0.6200* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 -0.7068 0.0066 -0.4081 0.0038 0.3058 0.0090 -0.0147 0.0115 0.0067 -0.0085 0.0069 ( 61.56%) -0.7846* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0168 0.0097 -0.0080 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) C 1 - H 3 / 21. RY*( 2) C 2 0.61 1.53 0.027 2. BD ( 1) C 1 - H 3 / 58. BD*( 1) C 2 - H 6 2.72 0.95 0.045 3. BD ( 1) C 1 - H 4 / 60. BD*( 1) C 2 - H 8 2.72 0.95 0.045 4. BD ( 1) C 1 - H 5 / 59. BD*( 1) C 2 - H 7 2.72 0.95 0.045 5. BD ( 1) C 2 - H 6 / 11. RY*( 2) C 1 0.61 1.53 0.027 5. BD ( 1) C 2 - H 6 / 55. BD*( 1) C 1 - H 3 2.72 0.95 0.045 6. BD ( 1) C 2 - H 7 / 57. BD*( 1) C 1 - H 5 2.72 0.95 0.045 7. BD ( 1) C 2 - H 8 / 56. BD*( 1) C 1 - H 4 2.72 0.95 0.045 8. CR ( 1) C 1 / 22. RY*( 3) C 2 1.25 10.66 0.103 9. CR ( 1) C 2 / 12. RY*( 3) C 1 1.25 10.66 0.103 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6) 1. BD ( 1) C 1 - C 2 1.99735 -0.58348 2. BD ( 1) C 1 - H 3 1.99119 -0.48352 58(v),21(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.48352 60(v) 4. BD ( 1) C 1 - H 5 1.99119 -0.48352 59(v) 5. BD ( 1) C 2 - H 6 1.99119 -0.48352 55(v),11(v) 6. BD ( 1) C 2 - H 7 1.99119 -0.48352 57(v) 7. BD ( 1) C 2 - H 8 1.99119 -0.48352 56(v) 8. CR ( 1) C 1 1.99950 -10.04513 22(v) 9. CR ( 1) C 2 1.99950 -10.04513 12(v) 10. RY*( 1) C 1 0.00115 1.04687 11. RY*( 2) C 1 0.00115 1.04687 12. RY*( 3) C 1 0.00027 0.61902 13. RY*( 4) C 1 0.00008 1.49826 14. RY*( 5) C 1 0.00000 4.04019 15. RY*( 6) C 1 0.00000 2.30338 16. RY*( 7) C 1 0.00000 1.84197 17. RY*( 8) C 1 0.00000 1.85476 18. RY*( 9) C 1 0.00000 2.29058 19. RY*( 10) C 1 0.00000 2.30626 20. RY*( 1) C 2 0.00115 1.04687 21. RY*( 2) C 2 0.00115 1.04687 22. RY*( 3) C 2 0.00027 0.61902 23. RY*( 4) C 2 0.00008 1.49826 24. RY*( 5) C 2 0.00000 4.04018 25. RY*( 6) C 2 0.00000 2.30338 26. RY*( 7) C 2 0.00000 1.84197 27. RY*( 8) C 2 0.00000 1.85476 28. RY*( 9) C 2 0.00000 2.29058 29. RY*( 10) C 2 0.00000 2.30626 30. RY*( 1) H 3 0.00095 0.67822 31. RY*( 2) H 3 0.00009 2.32407 32. RY*( 3) H 3 0.00007 2.27972 33. RY*( 4) H 3 0.00001 3.01142 34. RY*( 1) H 4 0.00095 0.67822 35. RY*( 2) H 4 0.00009 2.32407 36. RY*( 3) H 4 0.00007 2.27972 37. RY*( 4) H 4 0.00001 3.01142 38. RY*( 1) H 5 0.00095 0.67822 39. RY*( 2) H 5 0.00009 2.32407 40. RY*( 3) H 5 0.00007 2.27972 41. RY*( 4) H 5 0.00001 3.01142 42. RY*( 1) H 6 0.00095 0.67822 43. RY*( 2) H 6 0.00009 2.32407 44. RY*( 3) H 6 0.00007 2.27972 45. RY*( 4) H 6 0.00001 3.01142 46. RY*( 1) H 7 0.00095 0.67822 47. RY*( 2) H 7 0.00009 2.32407 48. RY*( 3) H 7 0.00007 2.27972 49. RY*( 4) H 7 0.00001 3.01142 50. RY*( 1) H 8 0.00095 0.67822 51. RY*( 2) H 8 0.00009 2.32407 52. RY*( 3) H 8 0.00007 2.27972 53. RY*( 4) H 8 0.00001 3.01142 54. BD*( 1) C 1 - C 2 0.00152 0.39962 55. BD*( 1) C 1 - H 3 0.00717 0.46729 56. BD*( 1) C 1 - H 4 0.00717 0.46729 57. BD*( 1) C 1 - H 5 0.00717 0.46729 58. BD*( 1) C 2 - H 6 0.00717 0.46729 59. BD*( 1) C 2 - H 7 0.00717 0.46729 60. BD*( 1) C 2 - H 8 0.00717 0.46729 ------------------------------- Total Lewis 17.94351 ( 99.6861%) Valence non-Lewis 0.04451 ( 0.2473%) Rydberg non-Lewis 0.01198 ( 0.0666%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|C2H6|YZ13712|06- Feb-2015|0||# opt b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,0.,0.,-0.7646940431|C,0.,0. ,0.7648559182|H,-0.0000000036,1.0196671484,-1.1640941678|H,0.883057655 7,-0.5098335711,-1.1640941678|H,-0.8830576521,-0.5098335773,-1.1640941 678|H,0.0000000036,-1.0196672913,1.164254671|H,0.8830577759,0.50983364 88,1.164254671|H,-0.8830577795,0.5098336426,1.164254671||Version=EM64W -G09RevD.01|HF=-79.8387416|RMSD=7.890e-010|RMSF=6.622e-005|Dipole=0.,0 .,0.0000001|Quadrupole=0.11189,0.11189,-0.22378,0.,0.,0.|PG=C03V [C3(C 1C1),3SGV(H2)]||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 06 15:08:52 2015.