Entering Link 1 = C:\G09W\l1.exe PID= 3728. 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_ECL.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. 0.77401 H 0. 1.01784 1.17927 H 0.88147 -0.50892 1.17927 H -0.88147 -0.50892 1.17927 C 0. 0. -0.77401 H 0.88147 -0.50892 -1.17927 H -0.88147 -0.50892 -1.17927 H 0. 1.01784 -1.17927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 estimate D2E/DX2 ! ! R2 R(1,3) 1.0955 estimate D2E/DX2 ! ! R3 R(1,4) 1.0955 estimate D2E/DX2 ! ! R4 R(1,5) 1.548 estimate D2E/DX2 ! ! R5 R(5,6) 1.0955 estimate D2E/DX2 ! ! R6 R(5,7) 1.0955 estimate D2E/DX2 ! ! R7 R(5,8) 1.0955 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.1423 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.1423 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.7103 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.1422 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.7103 estimate D2E/DX2 ! ! A6 A(4,1,5) 111.7103 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.7103 estimate D2E/DX2 ! ! A8 A(1,5,7) 111.7103 estimate D2E/DX2 ! ! A9 A(1,5,8) 111.7103 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.1422 estimate D2E/DX2 ! ! A11 A(6,5,8) 107.1423 estimate D2E/DX2 ! ! A12 A(7,5,8) 107.1423 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,8) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 120.0 estimate D2E/DX2 ! ! D6 D(3,1,5,8) -120.0 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -120.0 estimate D2E/DX2 ! ! D8 D(4,1,5,7) 0.0 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 120.0 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 0.774007 2 1 0 0.000000 1.017835 1.179265 3 1 0 0.881471 -0.508918 1.179265 4 1 0 -0.881471 -0.508918 1.179265 5 6 0 0.000000 0.000000 -0.774007 6 1 0 0.881471 -0.508918 -1.179265 7 1 0 -0.881471 -0.508918 -1.179265 8 1 0 0.000000 1.017835 -1.179265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095547 0.000000 3 H 1.095547 1.762942 0.000000 4 H 1.095547 1.762942 1.762942 0.000000 5 C 1.548014 2.202558 2.202558 2.202558 0.000000 6 H 2.202558 2.944593 2.358530 2.944593 1.095547 7 H 2.202558 2.944593 2.944593 2.358530 1.095547 8 H 2.202558 2.358530 2.944593 2.944593 1.095547 6 7 8 6 H 0.000000 7 H 1.762942 0.000000 8 H 1.762942 1.762942 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.774007 2 1 0 0.000000 1.017835 1.179265 3 1 0 0.881471 -0.508918 1.179265 4 1 0 -0.881471 -0.508918 1.179265 5 6 0 0.000000 0.000000 -0.774007 6 1 0 0.881471 -0.508918 -1.179265 7 1 0 -0.881471 -0.508918 -1.179265 8 1 0 0.000000 1.017835 -1.179265 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6725800 19.4979051 19.4979051 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 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 41.8968441248 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= 15 6 6 15 NBsUse= 42 1.00D-06 NBFU= 15 6 6 15 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') (E') (E') (A2") (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (A2") (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=1353217. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8259216860 A.U. after 9 cycles Convg = 0.6123D-08 -V/T = 2.0109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.17220 -10.17202 -0.74349 -0.61343 -0.42845 Alpha occ. eigenvalues -- -0.42845 -0.36147 -0.33840 -0.33840 Alpha virt. eigenvalues -- 0.10518 0.13531 0.13531 0.15429 0.23659 Alpha virt. eigenvalues -- 0.23659 0.24066 0.51934 0.53488 0.53488 Alpha virt. eigenvalues -- 0.66405 0.68969 0.68969 0.85867 0.85867 Alpha virt. eigenvalues -- 0.91486 0.91486 0.91526 0.97705 1.03875 Alpha virt. eigenvalues -- 1.46727 1.49047 1.49047 1.91277 2.05886 Alpha virt. eigenvalues -- 2.05886 2.12914 2.12914 2.41610 2.41610 Alpha virt. eigenvalues -- 2.57723 4.13015 4.38512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031618 0.385446 0.385446 0.385446 0.355171 -0.033475 2 H 0.385446 0.568310 -0.032047 -0.032047 -0.033475 0.003053 3 H 0.385446 -0.032047 0.568310 -0.032047 -0.033475 -0.009859 4 H 0.385446 -0.032047 -0.032047 0.568310 -0.033475 0.003053 5 C 0.355171 -0.033475 -0.033475 -0.033475 5.031618 0.385446 6 H -0.033475 0.003053 -0.009859 0.003053 0.385446 0.568310 7 H -0.033475 0.003053 0.003053 -0.009859 0.385446 -0.032047 8 H -0.033475 -0.009859 0.003053 0.003053 0.385446 -0.032047 7 8 1 C -0.033475 -0.033475 2 H 0.003053 -0.009859 3 H 0.003053 0.003053 4 H -0.009859 0.003053 5 C 0.385446 0.385446 6 H -0.032047 -0.032047 7 H 0.568310 -0.032047 8 H -0.032047 0.568310 Mulliken atomic charges: 1 1 C -0.442702 2 H 0.147567 3 H 0.147567 4 H 0.147567 5 C -0.442702 6 H 0.147567 7 H 0.147567 8 H 0.147567 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): = 110.7984 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= -14.6917 YY= -14.6917 ZZ= -15.1794 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 0.1626 ZZ= -0.3252 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9395 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9395 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.4162 YYYY= -28.4162 ZZZZ= -94.2404 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.4721 XXZZ= -19.3724 YYZZ= -19.3724 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.189684412481D+01 E-N=-2.676008611686D+02 KE= 7.896183928011D+01 Symmetry A1 KE= 3.860663955670D+01 Symmetry A2 KE= 2.101948220740D+00 Symmetry B1 KE= 1.807281548377D+00 Symmetry B2 KE= 3.644596995430D+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 -0.001400389 2 1 0.000000000 -0.000421590 0.000008026 3 1 -0.000365108 0.000210795 0.000008026 4 1 0.000365108 0.000210795 0.000008026 5 6 0.000000000 0.000000000 0.001400389 6 1 -0.000365108 0.000210795 -0.000008026 7 1 0.000365108 0.000210795 -0.000008026 8 1 0.000000000 -0.000421590 -0.000008026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400389 RMS 0.000455933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001376312 RMS 0.000333710 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 --- 0.00230 0.05301 0.05301 0.05301 0.05301 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.27821 0.34179 0.34179 0.34179 Eigenvalues --- 0.34179 0.34179 0.341791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.14443500D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00116420 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 4.73D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07028 -0.00039 0.00000 -0.00114 -0.00114 2.06915 R2 2.07028 -0.00039 0.00000 -0.00114 -0.00114 2.06915 R3 2.07028 -0.00039 0.00000 -0.00114 -0.00114 2.06915 R4 2.92532 -0.00138 0.00000 -0.00495 -0.00495 2.92038 R5 2.07028 -0.00039 0.00000 -0.00114 -0.00114 2.06915 R6 2.07028 -0.00039 0.00000 -0.00114 -0.00114 2.06915 R7 2.07028 -0.00039 0.00000 -0.00114 -0.00114 2.06915 A1 1.86999 -0.00017 0.00000 -0.00105 -0.00105 1.86893 A2 1.86999 -0.00017 0.00000 -0.00105 -0.00105 1.86893 A3 1.94971 0.00016 0.00000 0.00098 0.00098 1.95069 A4 1.86999 -0.00017 0.00000 -0.00105 -0.00105 1.86893 A5 1.94971 0.00016 0.00000 0.00098 0.00098 1.95069 A6 1.94971 0.00016 0.00000 0.00098 0.00098 1.95069 A7 1.94971 0.00016 0.00000 0.00098 0.00098 1.95069 A8 1.94971 0.00016 0.00000 0.00098 0.00098 1.95069 A9 1.94971 0.00016 0.00000 0.00098 0.00098 1.95069 A10 1.86999 -0.00017 0.00000 -0.00105 -0.00105 1.86893 A11 1.86999 -0.00017 0.00000 -0.00105 -0.00105 1.86893 A12 1.86999 -0.00017 0.00000 -0.00105 -0.00105 1.86893 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.001376 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.002473 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-5.722175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.772698 2 1 0 0.000000 1.016880 1.178727 3 1 0 0.880644 -0.508440 1.178727 4 1 0 -0.880644 -0.508440 1.178727 5 6 0 0.000000 0.000000 -0.772698 6 1 0 0.880644 -0.508440 -1.178727 7 1 0 -0.880644 -0.508440 -1.178727 8 1 0 0.000000 1.016880 -1.178727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094945 0.000000 3 H 1.094945 1.761288 0.000000 4 H 1.094945 1.761288 1.761288 0.000000 5 C 1.545396 2.200478 2.200478 2.200478 0.000000 6 H 2.200478 2.942740 2.357453 2.942740 1.094945 7 H 2.200478 2.942740 2.942740 2.357453 1.094945 8 H 2.200478 2.357453 2.942740 2.942740 1.094945 6 7 8 6 H 0.000000 7 H 1.761288 0.000000 8 H 1.761288 1.761288 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.772698 2 1 0 0.000000 1.016880 1.178727 3 1 0 0.880644 -0.508440 1.178727 4 1 0 -0.880644 -0.508440 1.178727 5 6 0 0.000000 0.000000 -0.772698 6 1 0 0.880644 -0.508440 -1.178727 7 1 0 -0.880644 -0.508440 -1.178727 8 1 0 0.000000 1.016880 -1.178727 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8241950 19.5447611 19.5447611 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 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 41.9380990814 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= 15 6 6 15 NBsUse= 42 1.00D-06 NBFU= 15 6 6 15 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') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (E") (E") (A1') (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=1353217. SCF Done: E(RB3LYP) = -79.8259281914 A.U. after 6 cycles Convg = 0.1041D-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 -0.000467069 2 1 0.000000000 0.000012575 0.000101902 3 1 0.000010890 -0.000006287 0.000101902 4 1 -0.000010890 -0.000006287 0.000101902 5 6 0.000000000 0.000000000 0.000467069 6 1 0.000010890 -0.000006287 -0.000101902 7 1 -0.000010890 -0.000006287 -0.000101902 8 1 0.000000000 0.000012575 -0.000101902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467069 RMS 0.000144274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000161365 RMS 0.000069854 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= -6.51D-06 DEPred=-5.72D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 6.68D-03 DXNew= 5.0454D-01 2.0040D-02 Trust test= 1.14D+00 RLast= 6.68D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05291 0.05291 0.05291 0.05291 Eigenvalues --- 0.12792 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.26773 0.34179 0.34179 0.34179 Eigenvalues --- 0.34179 0.34179 0.384051000.000001000.00000 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=-3.55129953D-07. DIIS coeffs: 1.15677 -0.15677 Iteration 1 RMS(Cart)= 0.00046274 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 3.91D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06915 0.00005 -0.00018 0.00028 0.00010 2.06924 R2 2.06915 0.00005 -0.00018 0.00028 0.00010 2.06924 R3 2.06915 0.00005 -0.00018 0.00028 0.00010 2.06924 R4 2.92038 -0.00016 -0.00078 -0.00020 -0.00098 2.91940 R5 2.06915 0.00005 -0.00018 0.00028 0.00010 2.06924 R6 2.06915 0.00005 -0.00018 0.00028 0.00010 2.06924 R7 2.06915 0.00005 -0.00018 0.00028 0.00010 2.06924 A1 1.86893 -0.00009 -0.00017 -0.00057 -0.00074 1.86819 A2 1.86893 -0.00009 -0.00017 -0.00057 -0.00074 1.86819 A3 1.95069 0.00009 0.00015 0.00053 0.00068 1.95137 A4 1.86893 -0.00009 -0.00017 -0.00057 -0.00074 1.86819 A5 1.95069 0.00009 0.00015 0.00053 0.00068 1.95137 A6 1.95069 0.00009 0.00015 0.00053 0.00068 1.95137 A7 1.95069 0.00009 0.00015 0.00053 0.00068 1.95137 A8 1.95069 0.00009 0.00015 0.00053 0.00068 1.95137 A9 1.95069 0.00009 0.00015 0.00053 0.00068 1.95137 A10 1.86893 -0.00009 -0.00017 -0.00057 -0.00074 1.86819 A11 1.86893 -0.00009 -0.00017 -0.00057 -0.00074 1.86819 A12 1.86893 -0.00009 -0.00017 -0.00057 -0.00074 1.86819 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000856 0.001800 YES RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-4.733494D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5454 -DE/DX = -0.0002 ! ! R5 R(5,6) 1.0949 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0949 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.0819 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 107.0819 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 111.7663 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 107.0819 -DE/DX = -0.0001 ! ! A5 A(3,1,5) 111.7663 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 111.7663 -DE/DX = 0.0001 ! ! A7 A(1,5,6) 111.7663 -DE/DX = 0.0001 ! ! A8 A(1,5,7) 111.7663 -DE/DX = 0.0001 ! ! A9 A(1,5,8) 111.7663 -DE/DX = 0.0001 ! ! A10 A(6,5,7) 107.0819 -DE/DX = -0.0001 ! ! A11 A(6,5,8) 107.0819 -DE/DX = -0.0001 ! ! A12 A(7,5,8) 107.0819 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -120.0 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -120.0 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 0.0 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 120.0 -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 0.772698 2 1 0 0.000000 1.016880 1.178727 3 1 0 0.880644 -0.508440 1.178727 4 1 0 -0.880644 -0.508440 1.178727 5 6 0 0.000000 0.000000 -0.772698 6 1 0 0.880644 -0.508440 -1.178727 7 1 0 -0.880644 -0.508440 -1.178727 8 1 0 0.000000 1.016880 -1.178727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094945 0.000000 3 H 1.094945 1.761288 0.000000 4 H 1.094945 1.761288 1.761288 0.000000 5 C 1.545396 2.200478 2.200478 2.200478 0.000000 6 H 2.200478 2.942740 2.357453 2.942740 1.094945 7 H 2.200478 2.942740 2.942740 2.357453 1.094945 8 H 2.200478 2.357453 2.942740 2.942740 1.094945 6 7 8 6 H 0.000000 7 H 1.761288 0.000000 8 H 1.761288 1.761288 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.772698 2 1 0 0.000000 1.016880 1.178727 3 1 0 0.880644 -0.508440 1.178727 4 1 0 -0.880644 -0.508440 1.178727 5 6 0 0.000000 0.000000 -0.772698 6 1 0 0.880644 -0.508440 -1.178727 7 1 0 -0.880644 -0.508440 -1.178727 8 1 0 0.000000 1.016880 -1.178727 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8241950 19.5447611 19.5447611 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.17184 -10.17165 -0.74403 -0.61356 -0.42866 Alpha occ. eigenvalues -- -0.42866 -0.36212 -0.33822 -0.33822 Alpha virt. eigenvalues -- 0.10536 0.13536 0.13536 0.15454 0.23693 Alpha virt. eigenvalues -- 0.23693 0.24172 0.51862 0.53487 0.53487 Alpha virt. eigenvalues -- 0.66550 0.68971 0.68971 0.85863 0.85863 Alpha virt. eigenvalues -- 0.91537 0.91537 0.91666 0.97785 1.03895 Alpha virt. eigenvalues -- 1.46798 1.49011 1.49011 1.91538 2.06003 Alpha virt. eigenvalues -- 2.06003 2.12903 2.12903 2.41874 2.41874 Alpha virt. eigenvalues -- 2.57854 4.13138 4.38553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031067 0.385604 0.385604 0.385604 0.355653 -0.033556 2 H 0.385604 0.568359 -0.032119 -0.032119 -0.033556 0.003073 3 H 0.385604 -0.032119 0.568359 -0.032119 -0.033556 -0.009936 4 H 0.385604 -0.032119 -0.032119 0.568359 -0.033556 0.003073 5 C 0.355653 -0.033556 -0.033556 -0.033556 5.031067 0.385604 6 H -0.033556 0.003073 -0.009936 0.003073 0.385604 0.568359 7 H -0.033556 0.003073 0.003073 -0.009936 0.385604 -0.032119 8 H -0.033556 -0.009936 0.003073 0.003073 0.385604 -0.032119 7 8 1 C -0.033556 -0.033556 2 H 0.003073 -0.009936 3 H 0.003073 0.003073 4 H -0.009936 0.003073 5 C 0.385604 0.385604 6 H -0.032119 -0.032119 7 H 0.568359 -0.032119 8 H -0.032119 0.568359 Mulliken atomic charges: 1 1 C -0.442864 2 H 0.147621 3 H 0.147621 4 H 0.147621 5 C -0.442864 6 H 0.147621 7 H 0.147621 8 H 0.147621 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): = 110.6360 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= -14.6909 YY= -14.6909 ZZ= -15.1719 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1603 YY= 0.1603 ZZ= -0.3207 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9348 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9348 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.3874 YYYY= -28.3874 ZZZZ= -94.0163 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.4625 XXZZ= -19.3398 YYZZ= -19.3398 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.193809908145D+01 E-N=-2.676891643507D+02 KE= 7.897024547956D+01 Symmetry A1 KE= 3.861250641815D+01 Symmetry A2 KE= 2.102974654043D+00 Symmetry B1 KE= 1.808230272729D+00 Symmetry B2 KE= 3.644653413464D+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.,- 0.0000001111,0.7726981106|H,0.,1.0168798928,1.1787266522|H,0.880643916 ,-0.5084401131,1.1787266522|H,-0.880643916,-0.5084401131,1.1787266522| C,0.,-0.0000001111,-0.7726981106|H,0.880643916,-0.5084401131,-1.178726 6522|H,-0.880643916,-0.5084401131,-1.1787266522|H,0.,1.0168798928,-1.1 787266522||Version=IA32W-G09RevA.02|State=1-A1'|HF=-79.8259282|RMSD=1. 041e-009|RMSF=1.443e-004|Dipole=0.,0.,0.|Quadrupole=0.1192096,0.119209 6,-0.2384192,0.,0.,0.|PG=D03H [C3(C1.C1),3SGV(H2)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 15:53:13 2009.