Entering Link 1 = C:\G09W\l1.exe PID= 2980. 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 10-Feb-2010 ****************************************** %chk=C:\Documents and Settings\ggz07\Desktop\3rd year comp lab\Module 2\ethane s taggered.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=101,11=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=101,11=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 -2.52723 1.42702 0. H -2.17058 0.41821 0. H -2.17056 1.93141 -0.87365 H -3.59723 1.42703 0. C -2.01389 2.15297 1.2574 H -0.94389 2.15126 1.25838 H -2.36895 3.16234 1.25643 H -2.37216 1.6497 2.13106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,5,8) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,5,8) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 59.8889 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 -2.527233 1.427015 0.000000 2 1 0 -2.170579 0.418205 0.000000 3 1 0 -2.170560 1.931413 -0.873652 4 1 0 -3.597233 1.427028 0.000000 5 6 0 -2.013891 2.152972 1.257405 6 1 0 -0.943893 2.151264 1.258383 7 1 0 -2.368947 3.162345 1.256428 8 1 0 -2.372160 1.649704 2.131055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 1.540000 2.148263 2.148263 2.148263 0.000000 6 H 2.148263 2.468153 2.469538 3.024609 1.070000 7 H 2.148263 3.024609 2.468154 2.469538 1.070000 8 H 2.148263 2.469538 3.024610 2.468154 1.070000 6 7 8 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 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 0.770000 2 1 0 -0.503556 0.874140 1.126666 3 1 0 1.008805 -0.000978 1.126666 4 1 0 -0.505250 -0.873162 1.126666 5 6 0 0.000000 0.000000 -0.770000 6 1 0 0.503556 0.874140 -1.126666 7 1 0 0.505250 -0.873162 -1.126666 8 1 0 -1.008805 -0.000978 -1.126666 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231618 20.2293892 20.2293892 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. There are 30 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. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.6703237155 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 30 30 NBsUse= 60 1.00D-06 NBFU= 30 30 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) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (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=2646466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8356016857 A.U. after 9 cycles Convg = 0.1699D-08 -V/T = 2.0082 ********************************************************************** 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) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16343 -10.16323 -0.75194 -0.61521 -0.43683 Alpha occ. eigenvalues -- -0.43683 -0.35211 -0.34540 -0.34540 Alpha virt. eigenvalues -- 0.10687 0.16625 0.17641 0.17641 0.19214 Alpha virt. eigenvalues -- 0.19214 0.23609 0.50844 0.53963 0.53963 Alpha virt. eigenvalues -- 0.60483 0.60483 0.66380 0.88169 0.88169 Alpha virt. eigenvalues -- 0.89807 0.91418 0.91418 0.98331 1.07590 Alpha virt. eigenvalues -- 1.32361 1.32361 1.44747 1.69146 1.69146 Alpha virt. eigenvalues -- 1.87416 2.05809 2.05890 2.09535 2.09535 Alpha virt. eigenvalues -- 2.10088 2.10088 2.30460 2.30460 2.34331 Alpha virt. eigenvalues -- 2.52226 2.52226 2.69600 2.74535 2.85490 Alpha virt. eigenvalues -- 2.85490 2.97273 2.97273 3.23138 3.32193 Alpha virt. eigenvalues -- 3.41887 3.41887 3.57710 3.57710 4.33301 Alpha virt. eigenvalues -- 4.58764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869016 0.396557 0.396557 0.396557 0.372183 -0.036609 2 H 0.396557 0.601100 -0.032347 -0.032347 -0.036609 -0.004379 3 H 0.396557 -0.032347 0.601100 -0.032347 -0.036609 -0.004334 4 H 0.396557 -0.032347 -0.032347 0.601100 -0.036609 0.005343 5 C 0.372183 -0.036609 -0.036609 -0.036609 4.869016 0.396557 6 H -0.036609 -0.004379 -0.004334 0.005343 0.396557 0.601100 7 H -0.036609 0.005343 -0.004379 -0.004334 0.396557 -0.032347 8 H -0.036609 -0.004334 0.005343 -0.004379 0.396557 -0.032347 7 8 1 C -0.036609 -0.036609 2 H 0.005343 -0.004334 3 H -0.004379 0.005343 4 H -0.004334 -0.004379 5 C 0.396557 0.396557 6 H -0.032347 -0.032347 7 H 0.601100 -0.032347 8 H -0.032347 0.601100 Mulliken atomic charges: 1 1 C -0.321045 2 H 0.107015 3 H 0.107015 4 H 0.107015 5 C -0.321045 6 H 0.107015 7 H 0.107015 8 H 0.107015 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): = 107.4280 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= -14.5201 YY= -14.5201 ZZ= -15.3687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2829 YY= 0.2829 ZZ= -0.5657 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0027 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0027 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.8779 YYYY= -27.8779 ZZZZ= -90.7255 XXXY= 0.0000 XXXZ= 1.1225 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2926 XXZZ= -18.7777 YYZZ= -18.7777 XXYZ= 0.0000 YYXZ= -1.1225 ZZXY= 0.0000 N-N= 4.267032371549D+01 E-N=-2.693257023784D+02 KE= 7.918490869993D+01 Symmetry A KE= 4.081441686110D+01 Symmetry B KE= 3.837049183883D+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 0.008502207 0.012023619 0.020825718 2 1 0.003614851 -0.016470928 -0.003590943 3 1 0.003627508 0.005116799 -0.016059672 4 1 -0.016733942 -0.002068641 -0.003598527 5 6 -0.008502207 -0.012023619 -0.020825718 6 1 0.016733931 0.002057616 0.003604898 7 1 -0.003604449 0.016474594 0.003584580 8 1 -0.003637899 -0.005109439 0.016059664 ------------------------------------------------------------------- Cartesian Forces: Max 0.020825718 RMS 0.011336982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016733916 RMS 0.008238157 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. Eigenvalues --- 0.00237 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.372301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.74952617D-03 EMin= 2.36825032D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03339140 RMS(Int)= 0.00036272 Iteration 2 RMS(Cart)= 0.00038299 RMS(Int)= 0.00021238 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00021238 ClnCor: largest displacement from symmetrization is 1.82D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01673 0.00000 0.04426 0.04426 2.06627 R2 2.02201 0.01673 0.00000 0.04426 0.04426 2.06627 R3 2.02201 0.01673 0.00000 0.04426 0.04426 2.06627 R4 2.91018 0.00297 0.00000 0.01020 0.01020 2.92038 R5 2.02201 0.01673 0.00000 0.04426 0.04426 2.06627 R6 2.02201 0.01673 0.00000 0.04426 0.04426 2.06627 R7 2.02201 0.01673 0.00000 0.04426 0.04426 2.06627 A1 1.91063 -0.00420 0.00000 -0.02532 -0.02563 1.88500 A2 1.91063 -0.00420 0.00000 -0.02532 -0.02563 1.88500 A3 1.91063 0.00420 0.00000 0.02532 0.02499 1.93562 A4 1.91063 -0.00420 0.00000 -0.02532 -0.02563 1.88500 A5 1.91063 0.00420 0.00000 0.02532 0.02499 1.93562 A6 1.91063 0.00420 0.00000 0.02532 0.02499 1.93562 A7 1.91063 0.00420 0.00000 0.02532 0.02499 1.93562 A8 1.91063 0.00420 0.00000 0.02532 0.02499 1.93562 A9 1.91063 0.00420 0.00000 0.02532 0.02499 1.93562 A10 1.91063 -0.00420 0.00000 -0.02532 -0.02563 1.88500 A11 1.91063 -0.00420 0.00000 -0.02532 -0.02563 1.88500 A12 1.91063 -0.00420 0.00000 -0.02532 -0.02563 1.88500 D1 1.04526 0.00000 0.00000 0.00059 0.00059 1.04585 D2 3.13965 0.00000 0.00000 0.00059 0.00059 3.14025 D3 -1.04914 0.00000 0.00000 0.00059 0.00059 -1.04854 D4 -1.04914 0.00000 0.00000 0.00059 0.00059 -1.04854 D5 1.04526 0.00000 0.00000 0.00059 0.00059 1.04585 D6 3.13965 0.00000 0.00000 0.00059 0.00059 3.14025 D7 3.13965 0.00000 0.00000 0.00059 0.00059 3.14025 D8 -1.04914 0.00000 0.00000 0.00059 0.00059 -1.04854 D9 1.04526 0.00000 0.00000 0.00059 0.00059 1.04585 Item Value Threshold Converged? Maximum Force 0.016734 0.000450 NO RMS Force 0.008238 0.000300 NO Maximum Displacement 0.069584 0.001800 NO RMS Displacement 0.033533 0.001200 NO Predicted change in Energy=-2.930865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528133 1.425743 -0.002204 2 1 0 -2.176910 0.390530 -0.025710 3 1 0 -2.176396 1.922636 -0.910473 4 1 0 -3.621215 1.412360 -0.026013 5 6 0 -2.012991 2.154244 1.259609 6 1 0 -0.919910 2.166437 1.284105 7 1 0 -2.363092 3.189852 1.282428 8 1 0 -2.365849 1.658145 2.167877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093423 0.000000 3 H 1.093423 1.769224 0.000000 4 H 1.093423 1.769224 1.769224 0.000000 5 C 1.545398 2.188515 2.188515 2.188515 0.000000 6 H 2.188515 2.539588 2.540545 3.095495 1.093423 7 H 2.188515 3.095495 2.539588 2.540545 1.093423 8 H 2.188515 2.540545 3.095495 2.539588 1.093423 6 7 8 6 H 0.000000 7 H 1.769224 0.000000 8 H 1.769224 1.769224 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 0.772699 2 1 0 -0.510136 0.884955 1.162815 3 1 0 1.021462 -0.000687 1.162815 4 1 0 -0.511326 -0.884268 1.162815 5 6 0 0.000000 0.000000 -0.772699 6 1 0 0.510136 0.884955 -1.162815 7 1 0 0.511326 -0.884268 -1.162815 8 1 0 -1.021462 -0.000687 -1.162815 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1007183 19.6948257 19.6948257 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. There are 30 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. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0120146446 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 30 30 NBsUse= 60 1.00D-06 NBFU= 30 30 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) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) 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. 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=2646466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8386005166 A.U. after 9 cycles Convg = 0.8216D-09 -V/T = 2.0109 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 0.003067646 0.004338192 0.007514041 2 1 -0.000107430 -0.000818995 -0.000638511 3 1 -0.000099458 -0.000149097 -0.001028527 4 1 -0.000736355 -0.000365820 -0.000643387 5 6 -0.003067646 -0.004338192 -0.007514041 6 1 0.000736364 0.000373513 0.000638942 7 1 0.000100171 0.000816438 0.000642951 8 1 0.000106709 0.000143962 0.001028532 ------------------------------------------------------------------- Cartesian Forces: Max 0.007514041 RMS 0.002707415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006373100 RMS 0.001341195 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.00D-03 DEPred=-2.93D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.1948D-01 Trust test= 1.02D+00 RLast= 1.40D-01 DXMaxT set to 4.19D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05455 0.05455 0.05455 0.05455 Eigenvalues --- 0.14913 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.27836 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.391521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.94013118D-04 EMin= 2.36825207D-03 Quartic linear search produced a step of 0.07048. Iteration 1 RMS(Cart)= 0.00323638 RMS(Int)= 0.00002840 Iteration 2 RMS(Cart)= 0.00001698 RMS(Int)= 0.00002440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002440 ClnCor: largest displacement from symmetrization is 9.84D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06627 0.00075 0.00312 0.00061 0.00373 2.07000 R2 2.06627 0.00075 0.00312 0.00061 0.00373 2.07000 R3 2.06627 0.00075 0.00312 0.00061 0.00373 2.07000 R4 2.92038 -0.00637 0.00072 -0.02426 -0.02354 2.89684 R5 2.06627 0.00075 0.00312 0.00061 0.00373 2.07000 R6 2.06627 0.00075 0.00312 0.00061 0.00373 2.07000 R7 2.06627 0.00075 0.00312 0.00061 0.00373 2.07000 A1 1.88500 -0.00074 -0.00181 -0.00414 -0.00598 1.87902 A2 1.88500 -0.00074 -0.00181 -0.00414 -0.00598 1.87902 A3 1.93562 0.00071 0.00176 0.00393 0.00566 1.94128 A4 1.88500 -0.00074 -0.00181 -0.00414 -0.00598 1.87902 A5 1.93562 0.00071 0.00176 0.00393 0.00566 1.94128 A6 1.93562 0.00071 0.00176 0.00393 0.00566 1.94128 A7 1.93562 0.00071 0.00176 0.00393 0.00566 1.94128 A8 1.93562 0.00071 0.00176 0.00393 0.00566 1.94128 A9 1.93562 0.00071 0.00176 0.00393 0.00566 1.94128 A10 1.88500 -0.00074 -0.00181 -0.00414 -0.00598 1.87902 A11 1.88500 -0.00074 -0.00181 -0.00414 -0.00598 1.87902 A12 1.88500 -0.00074 -0.00181 -0.00414 -0.00598 1.87902 D1 1.04585 0.00000 0.00004 0.00145 0.00149 1.04734 D2 3.14025 0.00000 0.00004 0.00145 0.00149 -3.14145 D3 -1.04854 0.00000 0.00004 0.00145 0.00149 -1.04705 D4 -1.04854 0.00000 0.00004 0.00145 0.00149 -1.04705 D5 1.04585 0.00000 0.00004 0.00145 0.00149 1.04734 D6 3.14025 0.00000 0.00004 0.00145 0.00149 -3.14145 D7 3.14025 0.00000 0.00004 0.00145 0.00149 -3.14145 D8 -1.04854 0.00000 0.00004 0.00145 0.00149 -1.04705 D9 1.04585 0.00000 0.00004 0.00145 0.00149 1.04734 Item Value Threshold Converged? Maximum Force 0.006373 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.009610 0.001800 NO RMS Displacement 0.003240 0.001200 NO Predicted change in Energy=-1.073737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526057 1.428679 0.002881 2 1 0 -2.177798 0.390510 -0.025653 3 1 0 -2.176043 1.921819 -0.910462 4 1 0 -3.620938 1.412832 -0.026715 5 6 0 -2.015067 2.151308 1.254524 6 1 0 -0.920185 2.167281 1.284047 7 1 0 -2.363445 3.189435 1.283131 8 1 0 -2.364961 1.658084 2.167867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095396 0.000000 3 H 1.095396 1.768558 0.000000 4 H 1.095396 1.768558 1.768558 0.000000 5 C 1.532942 2.183058 2.183058 2.183058 0.000000 6 H 2.183058 2.540437 2.540335 3.095377 1.095396 7 H 2.183058 3.095377 2.540437 2.540335 1.095396 8 H 2.183058 2.540335 3.095377 2.540437 1.095396 6 7 8 6 H 0.000000 7 H 1.768558 0.000000 8 H 1.768558 1.768558 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 0.766471 2 1 0 0.510476 0.884315 1.163074 3 1 0 0.510602 -0.884243 1.163074 4 1 0 -1.021077 -0.000073 1.163074 5 6 0 0.000000 0.000000 -0.766471 6 1 0 1.021077 -0.000073 -1.163074 7 1 0 -0.510602 -0.884243 -1.163074 8 1 0 -0.510476 0.884315 -1.163074 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1610543 19.8720081 19.8720081 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. There are 30 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. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1030979201 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 30 30 NBsUse= 60 1.00D-06 NBFU= 30 30 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) (?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) 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=2646466. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RB3LYP) = -79.8387296971 A.U. after 9 cycles Convg = 0.1654D-09 -V/T = 2.0109 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 0.000545922 0.000772030 0.001337208 2 1 -0.000244663 0.000237521 -0.000260940 3 1 -0.000243472 -0.000345583 0.000075226 4 1 0.000305487 -0.000150234 -0.000261673 5 6 -0.000545922 -0.000772030 -0.001337208 6 1 -0.000305485 0.000152156 0.000260562 7 1 0.000242849 -0.000238160 0.000262049 8 1 0.000245284 0.000344300 -0.000075225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337208 RMS 0.000519237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001089804 RMS 0.000320786 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.29D-04 DEPred=-1.07D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 3.26D-02 DXNew= 7.0548D-01 9.7857D-02 Trust test= 1.20D+00 RLast= 3.26D-02 DXMaxT set to 4.19D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05395 0.05395 0.05395 0.05395 Eigenvalues --- 0.11605 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28169 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.407711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.01787268D-06 EMin= 2.36793951D-03 Quartic linear search produced a step of 0.23157. Iteration 1 RMS(Cart)= 0.00179753 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 ClnCor: largest displacement from symmetrization is 5.36D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07000 -0.00030 0.00086 -0.00125 -0.00038 2.06962 R2 2.07000 -0.00030 0.00086 -0.00125 -0.00038 2.06962 R3 2.07000 -0.00030 0.00086 -0.00125 -0.00038 2.06962 R4 2.89684 -0.00109 -0.00545 -0.00004 -0.00549 2.89135 R5 2.07000 -0.00030 0.00086 -0.00125 -0.00038 2.06962 R6 2.07000 -0.00030 0.00086 -0.00125 -0.00038 2.06962 R7 2.07000 -0.00030 0.00086 -0.00125 -0.00038 2.06962 A1 1.87902 -0.00032 -0.00138 -0.00158 -0.00297 1.87604 A2 1.87902 -0.00032 -0.00138 -0.00158 -0.00297 1.87604 A3 1.94128 0.00030 0.00131 0.00149 0.00279 1.94407 A4 1.87902 -0.00032 -0.00138 -0.00158 -0.00297 1.87604 A5 1.94128 0.00030 0.00131 0.00149 0.00279 1.94407 A6 1.94128 0.00030 0.00131 0.00149 0.00279 1.94407 A7 1.94128 0.00030 0.00131 0.00149 0.00279 1.94407 A8 1.94128 0.00030 0.00131 0.00149 0.00279 1.94407 A9 1.94128 0.00030 0.00131 0.00149 0.00279 1.94407 A10 1.87902 -0.00032 -0.00138 -0.00158 -0.00297 1.87604 A11 1.87902 -0.00032 -0.00138 -0.00158 -0.00297 1.87604 A12 1.87902 -0.00032 -0.00138 -0.00158 -0.00297 1.87604 D1 1.04734 0.00000 0.00034 0.00021 0.00055 1.04789 D2 -3.14145 0.00000 0.00034 0.00021 0.00055 -3.14090 D3 -1.04705 0.00000 0.00034 0.00021 0.00055 -1.04650 D4 -1.04705 0.00000 0.00034 0.00021 0.00055 -1.04650 D5 1.04734 0.00000 0.00034 0.00021 0.00055 1.04789 D6 -3.14145 0.00000 0.00034 0.00021 0.00055 -3.14090 D7 -3.14145 0.00000 0.00034 0.00021 0.00055 -3.14090 D8 -1.04705 0.00000 0.00034 0.00021 0.00055 -1.04650 D9 1.04734 0.00000 0.00034 0.00021 0.00055 1.04789 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.003122 0.001800 NO RMS Displacement 0.001797 0.001200 NO Predicted change in Energy=-8.711607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525572 1.429363 0.004067 2 1 0 -2.179081 0.390889 -0.026968 3 1 0 -2.176868 1.920167 -0.910792 4 1 0 -3.620154 1.412235 -0.028311 5 6 0 -2.015551 2.150623 1.253338 6 1 0 -0.920970 2.168366 1.285361 7 1 0 -2.362623 3.188894 1.284727 8 1 0 -2.363677 1.659410 2.168197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095194 0.000000 3 H 1.095194 1.766307 0.000000 4 H 1.095194 1.766307 1.766307 0.000000 5 C 1.530037 2.182336 2.182336 2.182336 0.000000 6 H 2.182336 2.542533 2.542040 3.095652 1.095194 7 H 2.182336 3.095652 2.542533 2.542040 1.095194 8 H 2.182336 2.542040 3.095652 2.542533 1.095194 6 7 8 6 H 0.000000 7 H 1.766307 0.000000 8 H 1.766307 1.766307 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 0.765019 2 1 0 0.509581 0.883331 1.164396 3 1 0 0.510196 -0.882976 1.164396 4 1 0 -1.019778 -0.000355 1.164396 5 6 0 0.000000 0.000000 -0.765019 6 1 0 1.019778 -0.000355 -1.164396 7 1 0 -0.510196 -0.882976 -1.164396 8 1 0 -0.509581 0.883331 -1.164396 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3654971 19.9055048 19.9055048 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. There are 30 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. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1341050759 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 30 30 NBsUse= 60 1.00D-06 NBFU= 30 30 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) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (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=2646466. SCF Done: E(RB3LYP) = -79.8387384589 A.U. after 6 cycles Convg = 0.2031D-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 -0.000024317 -0.000034389 -0.000059563 2 1 -0.000019372 0.000079031 0.000011994 3 1 -0.000021005 -0.000027974 0.000074440 4 1 0.000080969 0.000006347 0.000012993 5 6 0.000024317 0.000034389 0.000059563 6 1 -0.000080971 -0.000007957 -0.000012063 7 1 0.000020892 -0.000078496 -0.000012923 8 1 0.000019487 0.000029050 -0.000074441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080971 RMS 0.000046203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081407 RMS 0.000039549 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.76D-06 DEPred=-8.71D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 1.16D-02 DXNew= 7.0548D-01 3.4675D-02 Trust test= 1.01D+00 RLast= 1.16D-02 DXMaxT set to 4.19D-01 Eigenvalues --- 0.00237 0.05365 0.05365 0.05365 0.05365 Eigenvalues --- 0.12192 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28660 0.36905 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.372301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.36621712D-08. DIIS coeffs: 1.00267 -0.00267 Iteration 1 RMS(Cart)= 0.00018319 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.99D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06962 -0.00008 0.00000 -0.00022 -0.00022 2.06939 R2 2.06962 -0.00008 0.00000 -0.00022 -0.00022 2.06939 R3 2.06962 -0.00008 0.00000 -0.00022 -0.00022 2.06939 R4 2.89135 -0.00005 -0.00001 -0.00007 -0.00009 2.89126 R5 2.06962 -0.00008 0.00000 -0.00022 -0.00022 2.06939 R6 2.06962 -0.00008 0.00000 -0.00022 -0.00022 2.06939 R7 2.06962 -0.00008 0.00000 -0.00022 -0.00022 2.06939 A1 1.87604 0.00001 -0.00001 0.00010 0.00009 1.87613 A2 1.87604 0.00001 -0.00001 0.00010 0.00009 1.87613 A3 1.94407 -0.00001 0.00001 -0.00009 -0.00008 1.94399 A4 1.87604 0.00001 -0.00001 0.00010 0.00009 1.87613 A5 1.94407 -0.00001 0.00001 -0.00009 -0.00008 1.94399 A6 1.94407 -0.00001 0.00001 -0.00009 -0.00008 1.94399 A7 1.94407 -0.00001 0.00001 -0.00009 -0.00008 1.94399 A8 1.94407 -0.00001 0.00001 -0.00009 -0.00008 1.94399 A9 1.94407 -0.00001 0.00001 -0.00009 -0.00008 1.94399 A10 1.87604 0.00001 -0.00001 0.00010 0.00009 1.87613 A11 1.87604 0.00001 -0.00001 0.00010 0.00009 1.87613 A12 1.87604 0.00001 -0.00001 0.00010 0.00009 1.87613 D1 1.04789 0.00000 0.00000 -0.00024 -0.00024 1.04765 D2 -3.14090 0.00000 0.00000 -0.00024 -0.00024 -3.14114 D3 -1.04650 0.00000 0.00000 -0.00024 -0.00024 -1.04674 D4 -1.04650 0.00000 0.00000 -0.00024 -0.00024 -1.04674 D5 1.04789 0.00000 0.00000 -0.00024 -0.00024 1.04765 D6 -3.14090 0.00000 0.00000 -0.00024 -0.00024 -3.14114 D7 -3.14090 0.00000 0.00000 -0.00024 -0.00024 -3.14114 D8 -1.04650 0.00000 0.00000 -0.00024 -0.00024 -1.04674 D9 1.04789 0.00000 0.00000 -0.00024 -0.00024 1.04765 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-6.333427D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0952 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0952 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.53 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0952 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.0952 -DE/DX = -0.0001 ! ! R7 R(5,8) 1.0952 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 107.4895 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.4895 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3869 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4895 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.3869 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.3869 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3869 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.3869 -DE/DX = 0.0 ! ! A9 A(1,5,8) 111.3869 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4895 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.4895 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.4895 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.0399 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -179.9601 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -59.9601 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -59.9601 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.0399 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -179.9601 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.9601 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.9601 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 60.0399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525572 1.429363 0.004067 2 1 0 -2.179081 0.390889 -0.026968 3 1 0 -2.176868 1.920167 -0.910792 4 1 0 -3.620154 1.412235 -0.028311 5 6 0 -2.015551 2.150623 1.253338 6 1 0 -0.920970 2.168366 1.285361 7 1 0 -2.362623 3.188894 1.284727 8 1 0 -2.363677 1.659410 2.168197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095194 0.000000 3 H 1.095194 1.766307 0.000000 4 H 1.095194 1.766307 1.766307 0.000000 5 C 1.530037 2.182336 2.182336 2.182336 0.000000 6 H 2.182336 2.542533 2.542040 3.095652 1.095194 7 H 2.182336 3.095652 2.542533 2.542040 1.095194 8 H 2.182336 2.542040 3.095652 2.542533 1.095194 6 7 8 6 H 0.000000 7 H 1.766307 0.000000 8 H 1.766307 1.766307 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 0.765019 2 1 0 0.509581 0.883331 1.164396 3 1 0 0.510196 -0.882976 1.164396 4 1 0 -1.019778 -0.000355 1.164396 5 6 0 0.000000 0.000000 -0.765019 6 1 0 1.019778 -0.000355 -1.164396 7 1 0 -0.510196 -0.882976 -1.164396 8 1 0 -0.509581 0.883331 -1.164396 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3654971 19.9055048 19.9055048 ********************************************************************** 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) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17265 -10.17244 -0.74766 -0.61192 -0.42940 Alpha occ. eigenvalues -- -0.42940 -0.36317 -0.33915 -0.33915 Alpha virt. eigenvalues -- 0.10498 0.15611 0.16388 0.16388 0.19007 Alpha virt. eigenvalues -- 0.19007 0.24206 0.50802 0.53951 0.53951 Alpha virt. eigenvalues -- 0.61922 0.61922 0.66614 0.86638 0.86638 Alpha virt. eigenvalues -- 0.88159 0.89475 0.89475 0.95350 1.06481 Alpha virt. eigenvalues -- 1.32785 1.32785 1.44062 1.67841 1.67841 Alpha virt. eigenvalues -- 1.86102 2.05743 2.05788 2.06506 2.06506 Alpha virt. eigenvalues -- 2.08737 2.08737 2.26629 2.26629 2.33838 Alpha virt. eigenvalues -- 2.47959 2.47959 2.68999 2.77422 2.79927 Alpha virt. eigenvalues -- 2.79927 2.90599 2.90599 3.14623 3.23719 Alpha virt. eigenvalues -- 3.39678 3.39678 3.52106 3.52106 4.32112 Alpha virt. eigenvalues -- 4.57962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871450 0.391214 0.391214 0.391214 0.373940 -0.034809 2 H 0.391214 0.608136 -0.033115 -0.033115 -0.034809 -0.004008 3 H 0.391214 -0.033115 0.608136 -0.033115 -0.034809 -0.004024 4 H 0.391214 -0.033115 -0.033115 0.608136 -0.034809 0.004852 5 C 0.373940 -0.034809 -0.034809 -0.034809 4.871450 0.391214 6 H -0.034809 -0.004008 -0.004024 0.004852 0.391214 0.608136 7 H -0.034809 0.004852 -0.004008 -0.004024 0.391214 -0.033115 8 H -0.034809 -0.004024 0.004852 -0.004008 0.391214 -0.033115 7 8 1 C -0.034809 -0.034809 2 H 0.004852 -0.004024 3 H -0.004008 0.004852 4 H -0.004024 -0.004008 5 C 0.391214 0.391214 6 H -0.033115 -0.033115 7 H 0.608136 -0.033115 8 H -0.033115 0.608136 Mulliken atomic charges: 1 1 C -0.314605 2 H 0.104868 3 H 0.104868 4 H 0.104868 5 C -0.314605 6 H 0.104868 7 H 0.104868 8 H 0.104868 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): = 109.5924 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= -14.7258 YY= -14.7258 ZZ= -15.1767 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1503 YY= 0.1503 ZZ= -0.3006 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0010 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8643 YYYY= -28.8643 ZZZZ= -92.5504 XXXY= 0.0000 XXXZ= -1.2058 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6214 XXZZ= -19.2006 YYZZ= -19.2006 XXYZ= 0.0000 YYXZ= 1.2058 ZZXY= 0.0000 N-N= 4.213410507595D+01 E-N=-2.681013975564D+02 KE= 7.898608946032D+01 Symmetry A KE= 4.073857178017D+01 Symmetry B KE= 3.824751768015D+01 1|1|UNPC-CH-LAPTOP-20|FOpt|RB3LYP|6-31G(d,p)|C2H6|GGZ07|10-Feb-2010|0| |# opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0,1|C, -2.5255724687,1.4293634497,0.0040672167|H,-2.1790807386,0.3908887082,- 0.0269675884|H,-2.1768676928,1.9201666047,-0.9107916299|H,-3.620153544 6,1.4122349188,-0.0283109949|C,-2.015551298,2.1506232047,1.2533377155| H,-0.9209695656,2.1683664478,1.2853607583|H,-2.3626230193,3.1888935846 ,1.2847272922|H,-2.3636767392,1.6594096992,2.1681969594||Version=IA32W -G09RevA.02|State=1-A1|HF=-79.8387385|RMSD=2.031e-009|RMSF=4.620e-005| Dipole=0.,0.,0.|Quadrupole=0.0744973,0.0372507,-0.111748,-0.0526789,-0 .0912434,-0.1290342|PG=D03 [C3(C1.C1),X(H6)]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 10 16:51:51 2010.