Entering Link 1 = C:\G09W\l1.exe PID= 2136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\SB807_ETHANE_OPT_6-31Gd_STA.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.76754 H 0.51086 0.88484 1.16558 H 0.51087 -0.88484 1.16558 H -1.02172 -0.00001 1.16558 C 0. 0. -0.76754 H 1.02172 -0.00001 -1.16558 H -0.51087 -0.88484 -1.16558 H -0.51086 0.88484 -1.16558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 estimate D2E/DX2 ! ! R2 R(1,3) 1.0965 estimate D2E/DX2 ! ! R3 R(1,4) 1.0965 estimate D2E/DX2 ! ! R4 R(1,5) 1.5351 estimate D2E/DX2 ! ! R5 R(5,6) 1.0965 estimate D2E/DX2 ! ! R6 R(5,7) 1.0965 estimate D2E/DX2 ! ! R7 R(5,8) 1.0965 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5986 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.5986 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.2846 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.5985 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.2846 estimate D2E/DX2 ! ! A6 A(4,1,5) 111.2846 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.2846 estimate D2E/DX2 ! ! A8 A(1,5,7) 111.2846 estimate D2E/DX2 ! ! A9 A(1,5,8) 111.2846 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.5985 estimate D2E/DX2 ! ! A11 A(6,5,8) 107.5986 estimate D2E/DX2 ! ! A12 A(7,5,8) 107.5986 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 60.0005 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -179.9995 estimate D2E/DX2 ! ! D3 D(2,1,5,8) -59.9996 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -59.9995 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 60.0005 estimate D2E/DX2 ! ! D6 D(3,1,5,8) -179.9995 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -179.9994 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -59.9995 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 60.0005 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 0.767540 2 1 0 0.510858 0.884840 1.165576 3 1 0 0.510865 -0.884836 1.165576 4 1 0 -1.021723 -0.000005 1.165576 5 6 0 0.000000 0.000000 -0.767540 6 1 0 1.021723 -0.000005 -1.165576 7 1 0 -0.510865 -0.884836 -1.165576 8 1 0 -0.510858 0.884840 -1.165576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096517 0.000000 3 H 1.096517 1.769676 0.000000 4 H 1.096517 1.769677 1.769676 0.000000 5 C 1.535080 2.186517 2.186517 2.186517 0.000000 6 H 2.186517 2.545231 2.545225 3.099991 1.096517 7 H 2.186517 3.099990 2.545231 2.545225 1.096517 8 H 2.186517 2.545226 3.099990 2.545231 1.096517 6 7 8 6 H 0.000000 7 H 1.769676 0.000000 8 H 1.769677 1.769676 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.767540 2 1 0 0.510858 0.884840 1.165576 3 1 0 0.510865 -0.884836 1.165576 4 1 0 -1.021723 -0.000004 1.165576 5 6 0 0.000000 0.000000 -0.767540 6 1 0 1.021723 -0.000004 -1.165576 7 1 0 -0.510865 -0.884836 -1.165576 8 1 0 -0.510858 0.884840 -1.165576 --------------------------------------------------------------------- Rotational constants (GHZ): 80.0597907 19.8108035 19.8108035 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0499303089 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=1353115. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8304068533 A.U. after 9 cycles Convg = 0.9584D-08 -V/T = 2.0110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17276 -10.17255 -0.74653 -0.61202 -0.42973 Alpha occ. eigenvalues -- -0.42973 -0.36185 -0.34045 -0.34045 Alpha virt. eigenvalues -- 0.10466 0.15573 0.16386 0.16386 0.18996 Alpha virt. eigenvalues -- 0.18996 0.24082 0.51440 0.54341 0.54341 Alpha virt. eigenvalues -- 0.63693 0.63693 0.66604 0.88348 0.88348 Alpha virt. eigenvalues -- 0.90527 0.91912 0.91912 0.97870 1.06566 Alpha virt. eigenvalues -- 1.43840 1.52632 1.52632 1.92784 1.98098 Alpha virt. eigenvalues -- 1.98098 2.26949 2.26949 2.33002 2.33002 Alpha virt. eigenvalues -- 2.58494 4.14313 4.36561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012916 0.382626 0.382626 0.382626 0.375300 -0.034374 2 H 0.382626 0.574576 -0.032299 -0.032299 -0.034374 -0.003567 3 H 0.382626 -0.032299 0.574576 -0.032299 -0.034374 -0.003567 4 H 0.382626 -0.032299 -0.032299 0.574576 -0.034374 0.004581 5 C 0.375300 -0.034374 -0.034374 -0.034374 5.012916 0.382626 6 H -0.034374 -0.003567 -0.003567 0.004581 0.382626 0.574576 7 H -0.034374 0.004581 -0.003567 -0.003567 0.382626 -0.032299 8 H -0.034374 -0.003567 0.004581 -0.003567 0.382626 -0.032299 7 8 1 C -0.034374 -0.034374 2 H 0.004581 -0.003567 3 H -0.003567 0.004581 4 H -0.003567 -0.003567 5 C 0.382626 0.382626 6 H -0.032299 -0.032299 7 H 0.574576 -0.032299 8 H -0.032299 0.574576 Mulliken atomic charges: 1 1 C -0.432970 2 H 0.144323 3 H 0.144323 4 H 0.144323 5 C -0.432970 6 H 0.144323 7 H 0.144323 8 H 0.144323 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 5 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 109.9274 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= -14.7145 YY= -14.7145 ZZ= -15.2336 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1730 YY= 0.1730 ZZ= -0.3461 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= -28.6798 YYYY= -28.6798 ZZZZ= -93.0663 XXXY= 0.0000 XXXZ= -1.2058 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5599 XXZZ= -19.2072 YYZZ= -19.2072 XXYZ= 0.0000 YYXZ= 1.2058 ZZXY= 0.0000 N-N= 4.204993030891D+01 E-N=-2.678994113892D+02 KE= 7.896526534385D+01 Symmetry A KE= 4.072235956971D+01 Symmetry B KE= 3.824290577414D+01 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 -0.002048183 2 1 -0.000150065 -0.000256607 -0.000070800 3 1 -0.000147196 0.000258264 -0.000070800 4 1 0.000297261 -0.000001657 -0.000070800 5 6 0.000000000 0.000000000 0.002048183 6 1 -0.000297261 -0.000001657 0.000070800 7 1 0.000147196 0.000258264 0.000070800 8 1 0.000150065 -0.000256607 0.000070800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048183 RMS 0.000610682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002260584 RMS 0.000450444 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.00302 0.05428 0.05428 0.05428 0.05428 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28959 0.34070 0.34070 0.34070 Eigenvalues --- 0.34070 0.34070 0.340701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.93959019D-05 EMin= 3.01906289D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00207907 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.56D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07212 -0.00030 0.00000 -0.00089 -0.00089 2.07123 R2 2.07212 -0.00030 0.00000 -0.00089 -0.00089 2.07123 R3 2.07212 -0.00030 0.00000 -0.00089 -0.00089 2.07123 R4 2.90088 -0.00226 0.00000 -0.00781 -0.00781 2.89308 R5 2.07212 -0.00030 0.00000 -0.00089 -0.00089 2.07123 R6 2.07212 -0.00030 0.00000 -0.00089 -0.00089 2.07123 R7 2.07212 -0.00030 0.00000 -0.00089 -0.00089 2.07123 A1 1.87795 -0.00004 0.00000 -0.00027 -0.00027 1.87768 A2 1.87795 -0.00004 0.00000 -0.00027 -0.00027 1.87768 A3 1.94228 0.00004 0.00000 0.00025 0.00025 1.94254 A4 1.87795 -0.00004 0.00000 -0.00027 -0.00027 1.87768 A5 1.94228 0.00004 0.00000 0.00025 0.00025 1.94254 A6 1.94228 0.00004 0.00000 0.00025 0.00025 1.94254 A7 1.94228 0.00004 0.00000 0.00025 0.00025 1.94254 A8 1.94228 0.00004 0.00000 0.00025 0.00025 1.94254 A9 1.94228 0.00004 0.00000 0.00025 0.00025 1.94254 A10 1.87795 -0.00004 0.00000 -0.00027 -0.00027 1.87768 A11 1.87795 -0.00004 0.00000 -0.00027 -0.00027 1.87768 A12 1.87795 -0.00004 0.00000 -0.00027 -0.00027 1.87768 D1 1.04721 0.00000 0.00000 0.00035 0.00035 1.04756 D2 -3.14158 0.00000 0.00000 0.00035 0.00035 -3.14123 D3 -1.04719 0.00000 0.00000 0.00035 0.00035 -1.04684 D4 -1.04719 0.00000 0.00000 0.00035 0.00035 -1.04684 D5 1.04721 0.00000 0.00000 0.00035 0.00035 1.04756 D6 -3.14158 0.00000 0.00000 0.00035 0.00035 -3.14123 D7 -3.14158 0.00000 0.00000 0.00035 0.00035 -3.14123 D8 -1.04719 0.00000 0.00000 0.00035 0.00035 -1.04684 D9 1.04721 0.00000 0.00000 0.00035 0.00035 1.04756 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.003903 0.001800 NO RMS Displacement 0.002079 0.001200 NO Predicted change in Energy=-9.697951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765475 2 1 0 0.510433 0.884463 1.163600 3 1 0 0.510751 -0.884279 1.163600 4 1 0 -1.021184 -0.000183 1.163600 5 6 0 0.000000 0.000000 -0.765475 6 1 0 1.021184 -0.000183 -1.163600 7 1 0 -0.510751 -0.884279 -1.163600 8 1 0 -0.510433 0.884463 -1.163600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096047 0.000000 3 H 1.096047 1.768742 0.000000 4 H 1.096047 1.768742 1.768742 0.000000 5 C 1.530949 2.182692 2.182692 2.182692 0.000000 6 H 2.182692 2.541520 2.541265 3.096308 1.096047 7 H 2.182692 3.096308 2.541520 2.541265 1.096047 8 H 2.182692 2.541265 3.096308 2.541520 1.096047 6 7 8 6 H 0.000000 7 H 1.768742 0.000000 8 H 1.768742 1.768742 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765475 2 1 0 0.510433 0.884463 1.163600 3 1 0 0.510751 -0.884279 1.163600 4 1 0 -1.021184 -0.000183 1.163600 5 6 0 0.000000 0.000000 -0.765475 6 1 0 1.021184 -0.000183 -1.163600 7 1 0 -0.510751 -0.884279 -1.163600 8 1 0 -0.510433 0.884463 -1.163600 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1443794 19.8943635 19.8943635 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1095699882 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file. 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) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) 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. Keep R1 ints in memory in canonical form, NReq=1353115. SCF Done: E(RB3LYP) = -79.8304167668 A.U. after 6 cycles Convg = 0.1405D-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 -0.000427283 2 1 0.000002747 0.000005563 0.000130681 3 1 0.000003444 -0.000005161 0.000130681 4 1 -0.000006192 -0.000000402 0.000130681 5 6 0.000000000 0.000000000 0.000427283 6 1 0.000006192 -0.000000402 -0.000130681 7 1 -0.000003444 -0.000005161 -0.000130681 8 1 -0.000002747 0.000005563 -0.000130681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427283 RMS 0.000139618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000123517 RMS 0.000082481 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.91D-06 DEPred=-9.70D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 8.22D-03 DXNew= 5.0454D-01 2.4666D-02 Trust test= 1.02D+00 RLast= 8.22D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00302 0.05425 0.05425 0.05425 0.05425 Eigenvalues --- 0.14529 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.29580 0.34070 0.34070 0.34070 Eigenvalues --- 0.34070 0.34070 0.360361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.68053983D-07. DIIS coeffs: 1.01945 -0.01945 Iteration 1 RMS(Cart)= 0.00060207 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 2.46D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07123 0.00005 -0.00002 0.00012 0.00011 2.07134 R2 2.07123 0.00005 -0.00002 0.00012 0.00011 2.07134 R3 2.07123 0.00005 -0.00002 0.00012 0.00011 2.07134 R4 2.89308 -0.00004 -0.00015 -0.00044 -0.00059 2.89248 R5 2.07123 0.00005 -0.00002 0.00012 0.00011 2.07134 R6 2.07123 0.00005 -0.00002 0.00012 0.00011 2.07134 R7 2.07123 0.00005 -0.00002 0.00012 0.00011 2.07134 A1 1.87768 -0.00012 -0.00001 -0.00080 -0.00080 1.87687 A2 1.87768 -0.00012 -0.00001 -0.00080 -0.00080 1.87687 A3 1.94254 0.00012 0.00000 0.00075 0.00075 1.94329 A4 1.87768 -0.00012 -0.00001 -0.00080 -0.00080 1.87687 A5 1.94254 0.00012 0.00000 0.00075 0.00075 1.94329 A6 1.94254 0.00012 0.00000 0.00075 0.00075 1.94329 A7 1.94254 0.00012 0.00000 0.00075 0.00075 1.94329 A8 1.94254 0.00012 0.00000 0.00075 0.00075 1.94329 A9 1.94254 0.00012 0.00000 0.00075 0.00075 1.94329 A10 1.87768 -0.00012 -0.00001 -0.00080 -0.00080 1.87687 A11 1.87768 -0.00012 -0.00001 -0.00080 -0.00080 1.87687 A12 1.87768 -0.00012 -0.00001 -0.00080 -0.00080 1.87687 D1 1.04756 0.00000 0.00001 0.00010 0.00011 1.04766 D2 -3.14123 0.00000 0.00001 0.00010 0.00011 -3.14113 D3 -1.04684 0.00000 0.00001 0.00010 0.00011 -1.04673 D4 -1.04684 0.00000 0.00001 0.00010 0.00011 -1.04673 D5 1.04756 0.00000 0.00001 0.00010 0.00011 1.04766 D6 -3.14123 0.00000 0.00001 0.00010 0.00011 -3.14113 D7 -3.14123 0.00000 0.00001 0.00010 0.00011 -3.14113 D8 -1.04684 0.00000 0.00001 0.00010 0.00011 -1.04673 D9 1.04756 0.00000 0.00001 0.00010 0.00011 1.04766 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-5.875854D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.096 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.096 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.5309 -DE/DX = 0.0 ! ! R5 R(5,6) 1.096 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.096 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.096 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 107.5831 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 107.5831 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 111.2991 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 107.5831 -DE/DX = -0.0001 ! ! A5 A(3,1,5) 111.2991 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 111.2991 -DE/DX = 0.0001 ! ! A7 A(1,5,6) 111.2991 -DE/DX = 0.0001 ! ! A8 A(1,5,7) 111.2991 -DE/DX = 0.0001 ! ! A9 A(1,5,8) 111.2991 -DE/DX = 0.0001 ! ! A10 A(6,5,7) 107.5831 -DE/DX = -0.0001 ! ! A11 A(6,5,8) 107.5831 -DE/DX = -0.0001 ! ! A12 A(7,5,8) 107.5831 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) 60.0206 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -179.9794 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -59.9794 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -59.9794 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.0206 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -179.9794 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.9794 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.9794 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 60.0206 -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 0.765475 2 1 0 0.510433 0.884463 1.163600 3 1 0 0.510751 -0.884279 1.163600 4 1 0 -1.021184 -0.000183 1.163600 5 6 0 0.000000 0.000000 -0.765475 6 1 0 1.021184 -0.000183 -1.163600 7 1 0 -0.510751 -0.884279 -1.163600 8 1 0 -0.510433 0.884463 -1.163600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096047 0.000000 3 H 1.096047 1.768742 0.000000 4 H 1.096047 1.768742 1.768742 0.000000 5 C 1.530949 2.182692 2.182692 2.182692 0.000000 6 H 2.182692 2.541520 2.541265 3.096308 1.096047 7 H 2.182692 3.096308 2.541520 2.541265 1.096047 8 H 2.182692 2.541265 3.096308 2.541520 1.096047 6 7 8 6 H 0.000000 7 H 1.768742 0.000000 8 H 1.768742 1.768742 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765475 2 1 0 0.510433 0.884463 1.163600 3 1 0 0.510751 -0.884279 1.163600 4 1 0 -1.021184 -0.000183 1.163600 5 6 0 0.000000 0.000000 -0.765475 6 1 0 1.021184 -0.000183 -1.163600 7 1 0 -0.510751 -0.884279 -1.163600 8 1 0 -0.510433 0.884463 -1.163600 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1443794 19.8943635 19.8943635 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17232 -10.17211 -0.74739 -0.61189 -0.43018 Alpha occ. eigenvalues -- -0.43018 -0.36252 -0.34017 -0.34017 Alpha virt. eigenvalues -- 0.10472 0.15617 0.16382 0.16382 0.19016 Alpha virt. eigenvalues -- 0.19016 0.24228 0.51315 0.54388 0.54388 Alpha virt. eigenvalues -- 0.63652 0.63652 0.66830 0.88314 0.88314 Alpha virt. eigenvalues -- 0.90628 0.91987 0.91987 0.97945 1.06608 Alpha virt. eigenvalues -- 1.43940 1.52600 1.52600 1.93231 1.98168 Alpha virt. eigenvalues -- 1.98168 2.27094 2.27094 2.33230 2.33230 Alpha virt. eigenvalues -- 2.58720 4.14496 4.36596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012212 0.382796 0.382796 0.382796 0.376034 -0.034601 2 H 0.382796 0.574771 -0.032315 -0.032315 -0.034601 -0.003626 3 H 0.382796 -0.032315 0.574771 -0.032315 -0.034601 -0.003633 4 H 0.382796 -0.032315 -0.032315 0.574771 -0.034601 0.004646 5 C 0.376034 -0.034601 -0.034601 -0.034601 5.012212 0.382796 6 H -0.034601 -0.003626 -0.003633 0.004646 0.382796 0.574771 7 H -0.034601 0.004646 -0.003626 -0.003633 0.382796 -0.032315 8 H -0.034601 -0.003633 0.004646 -0.003626 0.382796 -0.032315 7 8 1 C -0.034601 -0.034601 2 H 0.004646 -0.003633 3 H -0.003626 0.004646 4 H -0.003633 -0.003626 5 C 0.382796 0.382796 6 H -0.032315 -0.032315 7 H 0.574771 -0.032315 8 H -0.032315 0.574771 Mulliken atomic charges: 1 1 C -0.432831 2 H 0.144277 3 H 0.144277 4 H 0.144277 5 C -0.432831 6 H 0.144277 7 H 0.144277 8 H 0.144277 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 5 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 109.6685 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= -14.7108 YY= -14.7108 ZZ= -15.2395 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1762 YY= 0.1762 ZZ= -0.3525 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0005 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.6583 YYYY= -28.6583 ZZZZ= -92.7284 XXXY= 0.0000 XXXZ= -1.1989 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5528 XXZZ= -19.1576 YYZZ= -19.1576 XXYZ= 0.0000 YYXZ= 1.1989 ZZXY= 0.0000 N-N= 4.210956998819D+01 E-N=-2.680257761636D+02 KE= 7.897552337201D+01 Symmetry A KE= 4.073142675215D+01 Symmetry B KE= 3.824409661986D+01 1|1|UNPC-CH-LAPTOP-14|FOpt|RB3LYP|6-31G(d)|C2H6|SB807|07-Dec-2009|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0.,- 0.0000001111,0.7654747359|H,0.5104330556,0.8844625542,1.1636000123|H,0 .510750609,-0.8842794368,1.1636000123|H,-1.0211836646,-0.0001834506,1. 1636000123|C,0.,-0.0000001111,-0.7654747359|H,1.0211836646,-0.00018345 06,-1.1636000123|H,-0.510750609,-0.8842794368,-1.1636000123|H,-0.51043 30556,0.8844625542,-1.1636000123||Version=IA32W-G09RevA.02|State=1-A1| HF=-79.8304168|RMSD=1.405e-009|RMSF=1.396e-004|Dipole=0.,0.,0.|Quadrup ole=0.131025,0.131025,-0.2620501,0.,0.,0.|PG=D03 [C3(C1.C1),X(H6)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 16:05:19 2009.