Entering Gaussian System, Link 0=g09 Input=/Users/tricia1/Work/jobs/cume2.com Output=/Users/tricia1/Work/jobs/cume2.log Initial command: /Applications/g09/l1.exe /Users/tricia1/Work/jobs/tmp/Gau-5333.inp -scrdir=/Users/tricia1/Work/jobs/tmp/ Entering Link 1 = /Applications/g09/l1.exe PID= 5334. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64M-G09RevA.02 11-Jun-2009 16-Jan-2013 ****************************************** %chk=cume2.chk ----------------------------------------- # opt b3lyp/6-311g(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=4,6=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=4,6=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 = -1 Multiplicity = 1 Cu -0.18692 0.11682 0. C 1.75308 0.11682 0. H 2.10975 -0.35678 0.89072 H 2.10975 -0.41776 -0.85552 H 2.10975 1.12501 -0.03521 C -2.12692 0.11682 0. H -2.48358 -0.89138 0.03501 H -2.48358 0.65124 0.85562 H -2.48358 0.5906 -0.89063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.94 estimate D2E/DX2 ! ! R2 R(1,6) 1.94 estimate D2E/DX2 ! ! R3 R(2,3) 1.07 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 L(2,1,6,7,-1) 180.0 estimate D2E/DX2 ! ! A14 L(2,1,6,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(3,2,6,7) -60.0111 estimate D2E/DX2 ! ! D2 D(3,2,6,8) 59.9889 estimate D2E/DX2 ! ! D3 D(3,2,6,9) 179.9889 estimate D2E/DX2 ! ! D4 D(4,2,6,7) 59.9889 estimate D2E/DX2 ! ! D5 D(4,2,6,8) 179.9889 estimate D2E/DX2 ! ! D6 D(4,2,6,9) -60.0111 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 179.9889 estimate D2E/DX2 ! ! D8 D(5,2,6,8) -60.0111 estimate D2E/DX2 ! ! D9 D(5,2,6,9) 59.9889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 41 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.186916 0.116822 0.000000 2 6 0 1.753084 0.116822 0.000000 3 1 0 2.109750 -0.356783 0.890723 4 1 0 2.109750 -0.417763 -0.855516 5 1 0 2.109751 1.125014 -0.035207 6 6 0 -2.126916 0.116822 0.000000 7 1 0 -2.483582 -0.891376 0.035011 8 1 0 -2.483582 0.651242 0.855619 9 1 0 -2.483583 0.590601 -0.890631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.940000 0.000000 3 H 2.508459 1.070000 0.000000 4 H 2.508459 1.070000 1.747303 0.000000 5 H 2.508459 1.070000 1.747303 1.747303 0.000000 6 C 1.940000 3.880000 4.355115 4.355115 4.355116 7 H 2.508459 4.355115 4.702843 4.702771 5.016918 8 H 2.508459 4.355115 4.702771 5.016918 4.702844 9 H 2.508459 4.355116 5.016918 4.702844 4.702772 6 7 8 9 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 Stoichiometry C2H6Cu(1-) Framework group D3[O(Cu),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 29 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.940000 3 1 0 -0.504318 0.873700 2.296666 4 1 0 -0.504488 -0.873603 2.296666 5 1 0 1.008806 -0.000098 2.296666 6 6 0 0.000000 0.000000 -1.940000 7 1 0 -1.008806 -0.000098 -2.296666 8 1 0 0.504318 0.873700 -2.296666 9 1 0 0.504488 -0.873603 -2.296666 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231651 4.0333822 4.0333822 Standard basis: 6-311G(d,p) (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. There are 56 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 193 primitive gaussians, 126 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 161.5280466940 Hartrees. NAtoms= 9 NActive= 9 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 62 56 NBsUse= 118 1.00D-06 NBFU= 62 56 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.08D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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) (A1) (A2) (E) (E) (A1) (A2) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (A2) (A1) (A1) 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. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -1720.32380293 A.U. after 13 cycles Convg = 0.1352D-08 -V/T = 2.0006 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A2) (E) (E) (A2) (A1) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (A2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -322.70396 -38.50562 -33.73429 -33.72230 -33.72230 Alpha occ. eigenvalues -- -9.91388 -9.91388 -4.02437 -2.53135 -2.51326 Alpha occ. eigenvalues -- -2.51326 -0.46321 -0.45822 -0.18997 -0.18997 Alpha occ. eigenvalues -- -0.18689 -0.18689 -0.09806 -0.01204 -0.01204 Alpha occ. eigenvalues -- -0.01078 -0.00353 -0.00353 0.00868 Alpha virt. eigenvalues -- 0.19605 0.23854 0.29039 0.29039 0.29542 Alpha virt. eigenvalues -- 0.29542 0.30661 0.39639 0.43023 0.43023 Alpha virt. eigenvalues -- 0.50770 0.50770 0.59645 0.62968 0.74170 Alpha virt. eigenvalues -- 0.79286 0.79286 0.80052 0.80052 0.85188 Alpha virt. eigenvalues -- 0.89044 1.05909 1.20326 1.20326 1.21151 Alpha virt. eigenvalues -- 1.21151 1.38525 1.54577 1.54577 1.55234 Alpha virt. eigenvalues -- 1.67391 1.67392 1.68857 1.68857 1.69853 Alpha virt. eigenvalues -- 1.69853 1.73423 1.73423 1.75700 1.75700 Alpha virt. eigenvalues -- 1.94646 1.94646 2.08804 2.08804 2.10861 Alpha virt. eigenvalues -- 2.16100 2.17773 2.30023 2.37944 2.37944 Alpha virt. eigenvalues -- 2.48205 2.48205 2.58797 2.59301 2.59301 Alpha virt. eigenvalues -- 2.62726 2.62726 2.64800 2.76423 2.76423 Alpha virt. eigenvalues -- 2.77201 2.77201 2.92191 2.99806 3.16996 Alpha virt. eigenvalues -- 3.54522 3.66242 3.97514 3.97514 4.01841 Alpha virt. eigenvalues -- 4.01841 4.25213 4.25226 4.25382 4.25382 Alpha virt. eigenvalues -- 4.30786 4.30786 4.53455 7.45689 7.45689 Alpha virt. eigenvalues -- 7.59496 7.59496 8.03276 9.64713 9.64713 Alpha virt. eigenvalues -- 10.06272 24.18816 24.19105 32.29202 43.07483 Alpha virt. eigenvalues -- 43.07483 43.35923 184.34570 979.60784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 28.780233 0.077909 -0.040167 -0.040167 -0.040167 0.077909 2 C 0.077909 5.747213 0.342620 0.342620 0.342620 -0.049927 3 H -0.040167 0.342620 0.751364 -0.053431 -0.053431 0.001462 4 H -0.040167 0.342620 -0.053431 0.751364 -0.053431 0.001462 5 H -0.040167 0.342620 -0.053431 -0.053431 0.751364 0.001462 6 C 0.077909 -0.049927 0.001462 0.001462 0.001462 5.747213 7 H -0.040167 0.001462 -0.000219 -0.000219 0.000366 0.342620 8 H -0.040167 0.001462 -0.000219 0.000366 -0.000219 0.342620 9 H -0.040167 0.001462 0.000366 -0.000219 -0.000219 0.342620 7 8 9 1 Cu -0.040167 -0.040167 -0.040167 2 C 0.001462 0.001462 0.001462 3 H -0.000219 -0.000219 0.000366 4 H -0.000219 0.000366 -0.000219 5 H 0.000366 -0.000219 -0.000219 6 C 0.342620 0.342620 0.342620 7 H 0.751364 -0.053431 -0.053431 8 H -0.053431 0.751364 -0.053431 9 H -0.053431 -0.053431 0.751364 Mulliken atomic charges: 1 1 Cu 0.304948 2 C -0.807442 3 H 0.051656 4 H 0.051656 5 H 0.051656 6 C -0.807442 7 H 0.051656 8 H 0.051656 9 H 0.051656 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cu 0.304948 2 C -0.652474 6 C -0.652474 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 384.8071 Charge= -1.0000 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= -33.9847 YY= -33.9847 ZZ= -51.3401 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7851 YY= 5.7851 ZZ= -11.5703 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.8000 YYYY= -70.8000 ZZZZ= -637.8481 XXXY= 0.0000 XXXZ= 0.6970 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.6000 XXZZ= -98.5048 YYZZ= -98.5048 XXYZ= 0.0000 YYXZ= -0.6970 ZZXY= 0.0000 N-N= 1.615280466940D+02 E-N=-4.445856204270D+03 KE= 1.719264211631D+03 Symmetry A KE= 1.275724909798D+03 Symmetry B KE= 4.435393018327D+02 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 29 0.000000000 0.000000000 0.000000000 2 6 -0.030330816 0.000000000 0.000000000 3 1 0.011892207 -0.008178152 0.015391924 4 1 0.011892207 -0.009240721 -0.014778450 5 1 0.011892207 0.017418874 -0.000613474 6 6 0.030330816 0.000000000 0.000000000 7 1 -0.011892207 -0.017419353 0.000599724 8 1 -0.011892207 0.009229053 0.014785740 9 1 -0.011892207 0.008190300 -0.015385464 ------------------------------------------------------------------- Cartesian Forces: Max 0.030330816 RMS 0.012926037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020396920 RMS 0.009690893 Search for a local minimum. Step number 1 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.02407 0.03063 0.05715 0.05715 Eigenvalues --- 0.06047 0.07235 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16428 0.16428 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.372301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.99462614D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05040532 RMS(Int)= 0.00054715 Iteration 2 RMS(Cart)= 0.00060842 RMS(Int)= 0.00032476 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00032476 ClnCor: largest displacement from symmetrization is 5.16D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66607 0.00535 0.00000 0.03085 0.03085 3.69692 R2 3.66607 0.00535 0.00000 0.03085 0.03085 3.69692 R3 2.02201 0.02040 0.00000 0.05349 0.05349 2.07550 R4 2.02201 0.02040 0.00000 0.05349 0.05349 2.07550 R5 2.02201 0.02040 0.00000 0.05349 0.05349 2.07550 R6 2.02201 0.02040 0.00000 0.05349 0.05349 2.07550 R7 2.02201 0.02040 0.00000 0.05349 0.05349 2.07550 R8 2.02201 0.02040 0.00000 0.05349 0.05349 2.07550 A1 1.91063 0.00546 0.00000 0.03232 0.03178 1.94241 A2 1.91063 0.00546 0.00000 0.03232 0.03178 1.94241 A3 1.91063 0.00546 0.00000 0.03232 0.03178 1.94241 A4 1.91063 -0.00546 0.00000 -0.03232 -0.03282 1.87781 A5 1.91063 -0.00546 0.00000 -0.03232 -0.03282 1.87781 A6 1.91063 -0.00546 0.00000 -0.03232 -0.03282 1.87781 A7 1.91063 0.00546 0.00000 0.03232 0.03178 1.94241 A8 1.91063 0.00546 0.00000 0.03232 0.03178 1.94241 A9 1.91063 0.00546 0.00000 0.03232 0.03178 1.94241 A10 1.91063 -0.00546 0.00000 -0.03232 -0.03282 1.87781 A11 1.91063 -0.00546 0.00000 -0.03232 -0.03282 1.87781 A12 1.91063 -0.00546 0.00000 -0.03232 -0.03282 1.87781 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.04739 0.00000 0.00000 -0.00029 -0.00029 -1.04768 D2 1.04700 0.00000 0.00000 -0.00029 -0.00029 1.04671 D3 3.14140 0.00000 0.00000 -0.00029 -0.00029 3.14111 D4 1.04700 0.00000 0.00000 -0.00029 -0.00029 1.04671 D5 3.14140 0.00000 0.00000 -0.00029 -0.00029 3.14111 D6 -1.04739 0.00000 0.00000 -0.00029 -0.00029 -1.04768 D7 3.14140 0.00000 0.00000 -0.00029 -0.00029 3.14111 D8 -1.04739 0.00000 0.00000 -0.00029 -0.00029 -1.04768 D9 1.04700 0.00000 0.00000 -0.00029 -0.00029 1.04671 Item Value Threshold Converged? Maximum Force 0.020397 0.000450 NO RMS Force 0.009691 0.000300 NO Maximum Displacement 0.110510 0.001800 NO RMS Displacement 0.050706 0.001200 NO Predicted change in Energy=-4.639148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.186916 0.116822 0.000000 2 6 0 1.769410 0.116822 0.000000 3 1 0 2.168230 -0.363474 0.903625 4 1 0 2.168230 -0.425591 -0.867761 5 1 0 2.168230 1.139533 -0.035863 6 6 0 -2.143241 0.116822 0.000000 7 1 0 -2.542062 -0.905905 0.035366 8 1 0 -2.542062 0.658814 0.868025 9 1 0 -2.542062 0.597558 -0.903391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.956326 0.000000 3 H 2.567866 1.098308 0.000000 4 H 2.567866 1.098308 1.772475 0.000000 5 H 2.567866 1.098308 1.772475 1.772475 0.000000 6 C 1.956326 3.912651 4.431254 4.431254 4.431254 7 H 2.567866 4.431254 4.820265 4.820082 5.135731 8 H 2.567866 4.431254 4.820082 5.135731 4.820265 9 H 2.567866 4.431254 5.135731 4.820265 4.820082 6 7 8 9 6 C 0.000000 7 H 1.098308 0.000000 8 H 1.098308 1.772475 0.000000 9 H 1.098308 1.772475 1.772475 0.000000 Stoichiometry C2H6Cu(1-) Framework group D3[O(Cu),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 29 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.956326 3 1 0 -0.511454 0.886362 2.355146 4 1 0 -0.511885 -0.886113 2.355146 5 1 0 1.023339 -0.000249 2.355146 6 6 0 0.000000 0.000000 -1.956326 7 1 0 -1.023339 -0.000249 -2.355146 8 1 0 0.511454 0.886362 -2.355146 9 1 0 0.511885 -0.886113 -2.355146 --------------------------------------------------------------------- Rotational constants (GHZ): 79.8071843 3.9310757 3.9310757 Standard basis: 6-311G(d,p) (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. There are 56 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 193 primitive gaussians, 126 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 159.2621247572 Hartrees. NAtoms= 9 NActive= 9 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 62 56 NBsUse= 118 1.00D-06 NBFU= 62 56 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) (A1) (A2) (E) (E) (A2) (A1) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (A2) (A1) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.08D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. SCF Done: E(RB3LYP) = -1720.32925752 A.U. after 10 cycles Convg = 0.1165D-08 -V/T = 2.0008 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 29 0.000000000 0.000000000 0.000000000 2 6 -0.013317848 0.000000000 0.000000000 3 1 0.004088615 -0.000548530 0.001042779 4 1 0.004088615 -0.000628809 -0.000996430 5 1 0.004088615 0.001177338 -0.000046349 6 6 0.013317848 0.000000000 0.000000000 7 1 -0.004088615 -0.001177710 0.000035663 8 1 -0.004088615 0.000619740 0.001002096 9 1 -0.004088615 0.000557970 -0.001037759 ------------------------------------------------------------------- Cartesian Forces: Max 0.013317848 RMS 0.004142644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003502441 RMS 0.002414662 Search for a local minimum. Step number 2 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.45D-03 DEPred=-4.64D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3328D-01 Trust test= 1.18D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02274 0.03012 0.05378 0.05378 Eigenvalues --- 0.05780 0.07146 0.11860 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16428 0.16884 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.387851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.89341674D-04 EMin= 2.29999896D-03 Quartic linear search produced a step of 0.33216. Iteration 1 RMS(Cart)= 0.02643744 RMS(Int)= 0.00051027 Iteration 2 RMS(Cart)= 0.00037087 RMS(Int)= 0.00036696 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00036696 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69692 -0.00105 0.01025 -0.01517 -0.00493 3.69199 R2 3.69692 -0.00105 0.01025 -0.01517 -0.00493 3.69199 R3 2.07550 0.00258 0.01777 -0.00312 0.01465 2.09015 R4 2.07550 0.00258 0.01777 -0.00312 0.01465 2.09015 R5 2.07550 0.00258 0.01777 -0.00312 0.01465 2.09015 R6 2.07550 0.00258 0.01777 -0.00312 0.01465 2.09015 R7 2.07550 0.00258 0.01777 -0.00312 0.01465 2.09015 R8 2.07550 0.00258 0.01777 -0.00312 0.01465 2.09015 A1 1.94241 0.00329 0.01056 0.02045 0.03039 1.97280 A2 1.94241 0.00329 0.01056 0.02045 0.03039 1.97280 A3 1.94241 0.00329 0.01056 0.02045 0.03039 1.97280 A4 1.87781 -0.00350 -0.01090 -0.02178 -0.03324 1.84457 A5 1.87781 -0.00350 -0.01090 -0.02178 -0.03324 1.84457 A6 1.87781 -0.00350 -0.01090 -0.02178 -0.03324 1.84457 A7 1.94241 0.00329 0.01056 0.02045 0.03039 1.97280 A8 1.94241 0.00329 0.01056 0.02045 0.03039 1.97280 A9 1.94241 0.00329 0.01056 0.02045 0.03039 1.97280 A10 1.87781 -0.00350 -0.01090 -0.02178 -0.03324 1.84457 A11 1.87781 -0.00350 -0.01090 -0.02178 -0.03324 1.84457 A12 1.87781 -0.00350 -0.01090 -0.02178 -0.03324 1.84457 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.04768 0.00000 -0.00010 -0.00166 -0.00176 -1.04944 D2 1.04671 0.00000 -0.00010 -0.00166 -0.00176 1.04495 D3 3.14111 0.00000 -0.00010 -0.00166 -0.00176 3.13935 D4 1.04671 0.00000 -0.00010 -0.00166 -0.00176 1.04495 D5 3.14111 0.00000 -0.00010 -0.00166 -0.00176 3.13935 D6 -1.04768 0.00000 -0.00010 -0.00166 -0.00176 -1.04944 D7 3.14111 0.00000 -0.00010 -0.00166 -0.00176 3.13935 D8 -1.04768 0.00000 -0.00010 -0.00166 -0.00176 -1.04944 D9 1.04671 0.00000 -0.00010 -0.00166 -0.00176 1.04495 Item Value Threshold Converged? Maximum Force 0.003502 0.000450 NO RMS Force 0.002415 0.000300 NO Maximum Displacement 0.059214 0.001800 NO RMS Displacement 0.026483 0.001200 NO Predicted change in Energy=-7.146326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.186916 0.116822 0.000000 2 6 0 1.766803 0.116822 0.000000 3 1 0 2.199565 -0.360122 0.899225 4 1 0 2.199565 -0.423457 -0.862659 5 1 0 2.199565 1.134046 -0.036566 6 6 0 -2.140635 0.116822 0.000000 7 1 0 -2.573396 -0.900481 0.034284 8 1 0 -2.573396 0.655165 0.863869 9 1 0 -2.573396 0.595784 -0.898152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.953719 0.000000 3 H 2.594489 1.106058 0.000000 4 H 2.594489 1.106058 1.763022 0.000000 5 H 2.594489 1.106058 1.763022 1.763022 0.000000 6 C 1.953719 3.907438 4.457961 4.457961 4.457961 7 H 2.594489 4.457961 4.880704 4.879878 5.188977 8 H 2.594489 4.457961 4.879878 5.188977 4.880704 9 H 2.594489 4.457961 5.188977 4.880704 4.879878 6 7 8 9 6 C 0.000000 7 H 1.106058 0.000000 8 H 1.106058 1.763022 0.000000 9 H 1.106058 1.763022 1.763022 0.000000 Stoichiometry C2H6Cu(1-) Framework group D3[O(Cu),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 29 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.953719 3 1 0 -0.507951 0.882081 2.386480 4 1 0 -0.509929 -0.880939 2.386480 5 1 0 1.017880 -0.001142 2.386480 6 6 0 0.000000 0.000000 -1.953719 7 1 0 -1.017880 -0.001142 -2.386480 8 1 0 0.507951 0.882081 -2.386480 9 1 0 0.509929 -0.880939 -2.386480 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6653059 3.9122040 3.9122040 Standard basis: 6-311G(d,p) (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. There are 56 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 193 primitive gaussians, 126 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 158.8772884092 Hartrees. NAtoms= 9 NActive= 9 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 62 56 NBsUse= 118 1.00D-06 NBFU= 62 56 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) (A1) (A2) (E) (E) (A1) (A2) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (A2) (A1) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.08D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. SCF Done: E(RB3LYP) = -1720.33015887 A.U. after 9 cycles Convg = 0.7109D-08 -V/T = 2.0008 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 29 0.000000000 0.000000000 0.000000000 2 6 -0.003323804 0.000000000 0.000000000 3 1 0.000468751 0.000509505 -0.000950624 4 1 0.000468751 0.000568512 0.000916557 5 1 0.000468751 -0.001078017 0.000034068 6 6 0.003323804 0.000000000 0.000000000 7 1 -0.000468751 0.001077776 -0.000041005 8 1 -0.000468751 -0.000574399 -0.000912879 9 1 -0.000468751 -0.000503377 0.000953884 ------------------------------------------------------------------- Cartesian Forces: Max 0.003323804 RMS 0.001060981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001917550 RMS 0.000797843 Search for a local minimum. Step number 3 out of a maximum of 41 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= -9.01D-04 DEPred=-7.15D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 1.16D-01 DXNew= 8.4853D-01 3.4899D-01 Trust test= 1.26D+00 RLast= 1.16D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02147 0.02958 0.05060 0.05060 Eigenvalues --- 0.05532 0.07069 0.08644 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16428 0.17232 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.431531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.97814536D-05 EMin= 2.29984013D-03 Quartic linear search produced a step of 0.21273. Iteration 1 RMS(Cart)= 0.00471343 RMS(Int)= 0.00008054 Iteration 2 RMS(Cart)= 0.00004533 RMS(Int)= 0.00007264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007264 ClnCor: largest displacement from symmetrization is 9.52D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69199 -0.00192 -0.00105 -0.01131 -0.01235 3.67964 R2 3.69199 -0.00192 -0.00105 -0.01131 -0.01235 3.67964 R3 2.09015 -0.00081 0.00312 -0.00259 0.00052 2.09067 R4 2.09015 -0.00081 0.00312 -0.00259 0.00052 2.09067 R5 2.09015 -0.00081 0.00312 -0.00259 0.00052 2.09067 R6 2.09015 -0.00081 0.00312 -0.00259 0.00052 2.09067 R7 2.09015 -0.00081 0.00312 -0.00259 0.00052 2.09067 R8 2.09015 -0.00081 0.00312 -0.00259 0.00052 2.09067 A1 1.97280 0.00079 0.00646 0.00222 0.00856 1.98136 A2 1.97280 0.00079 0.00646 0.00222 0.00856 1.98136 A3 1.97280 0.00079 0.00646 0.00222 0.00856 1.98136 A4 1.84457 -0.00089 -0.00707 -0.00249 -0.00967 1.83490 A5 1.84457 -0.00089 -0.00707 -0.00249 -0.00967 1.83490 A6 1.84457 -0.00089 -0.00707 -0.00249 -0.00967 1.83490 A7 1.97280 0.00079 0.00646 0.00222 0.00856 1.98136 A8 1.97280 0.00079 0.00646 0.00222 0.00856 1.98136 A9 1.97280 0.00079 0.00646 0.00222 0.00856 1.98136 A10 1.84457 -0.00089 -0.00707 -0.00249 -0.00967 1.83490 A11 1.84457 -0.00089 -0.00707 -0.00249 -0.00967 1.83490 A12 1.84457 -0.00089 -0.00707 -0.00249 -0.00967 1.83490 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.04944 0.00000 -0.00037 -0.00130 -0.00168 -1.05112 D2 1.04495 0.00000 -0.00037 -0.00130 -0.00168 1.04328 D3 3.13935 0.00000 -0.00037 -0.00130 -0.00168 3.13767 D4 1.04495 0.00000 -0.00037 -0.00130 -0.00168 1.04328 D5 3.13935 0.00000 -0.00037 -0.00130 -0.00168 3.13767 D6 -1.04944 0.00000 -0.00037 -0.00130 -0.00168 -1.05112 D7 3.13935 0.00000 -0.00037 -0.00130 -0.00168 3.13767 D8 -1.04944 0.00000 -0.00037 -0.00130 -0.00168 -1.05112 D9 1.04495 0.00000 -0.00037 -0.00130 -0.00168 1.04328 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.012353 0.001800 NO RMS Displacement 0.004723 0.001200 NO Predicted change in Energy=-6.828843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.186916 0.116822 0.000000 2 6 0 1.760266 0.116822 0.000000 3 1 0 2.201833 -0.357737 0.896542 4 1 0 2.201833 -0.422326 -0.859252 5 1 0 2.201833 1.130530 -0.037290 6 6 0 -2.134098 0.116822 0.000000 7 1 0 -2.575665 -0.897024 0.033317 8 1 0 -2.575665 0.652599 0.861358 9 1 0 -2.575665 0.594892 -0.894675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.947182 0.000000 3 H 2.595210 1.106334 0.000000 4 H 2.595210 1.106334 1.756981 0.000000 5 H 2.595210 1.106334 1.756981 1.756981 0.000000 6 C 1.947182 3.894364 4.453009 4.453009 4.453009 7 H 2.595210 4.453009 4.884718 4.883288 5.190419 8 H 2.595210 4.453009 4.883288 5.190419 4.884718 9 H 2.595210 4.453009 5.190419 4.884718 4.883288 6 7 8 9 6 C 0.000000 7 H 1.106334 0.000000 8 H 1.106334 1.756981 0.000000 9 H 1.106334 1.756981 1.756981 0.000000 Stoichiometry C2H6Cu(1-) Framework group D3[O(Cu),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 29 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.947182 3 1 0 -0.505474 0.879483 2.388749 4 1 0 -0.508917 -0.877495 2.388749 5 1 0 1.014392 -0.001988 2.388749 6 6 0 0.000000 0.000000 -1.947182 7 1 0 -1.014392 -0.001988 -2.388749 8 1 0 0.505474 0.879483 -2.388749 9 1 0 0.508917 -0.877495 -2.388749 --------------------------------------------------------------------- Rotational constants (GHZ): 81.2208850 3.9294800 3.9294800 Standard basis: 6-311G(d,p) (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. There are 56 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 193 primitive gaussians, 126 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 159.2062926803 Hartrees. NAtoms= 9 NActive= 9 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 62 56 NBsUse= 118 1.00D-06 NBFU= 62 56 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) (A1) (A2) (E) (E) (A1) (A2) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (A2) (A1) (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. SCF Done: E(RB3LYP) = -1720.33024008 A.U. after 9 cycles Convg = 0.3452D-08 -V/T = 2.0008 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 29 0.000000000 0.000000000 0.000000000 2 6 -0.000277301 0.000000000 0.000000000 3 1 -0.000123889 0.000257235 -0.000476117 4 1 -0.000123889 0.000283712 0.000460830 5 1 -0.000123889 -0.000540947 0.000015287 6 6 0.000277301 0.000000000 0.000000000 7 1 0.000123889 0.000540700 -0.000022380 8 1 0.000123889 -0.000289732 -0.000457069 9 1 0.000123889 -0.000250968 0.000479450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540947 RMS 0.000272371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000648968 RMS 0.000297759 Search for a local minimum. Step number 4 out of a maximum of 41 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= -8.12D-05 DEPred=-6.83D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 3.65D-02 DXNew= 8.4853D-01 1.0950D-01 Trust test= 1.19D+00 RLast= 3.65D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00230 0.02111 0.02941 0.04971 0.04971 Eigenvalues --- 0.05465 0.07048 0.08274 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16237 0.16428 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.384931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.39869052D-06. DIIS coeffs: 1.22706 -0.22706 Iteration 1 RMS(Cart)= 0.00207857 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.67964 -0.00065 -0.00280 -0.00189 -0.00469 3.67495 R2 3.67964 -0.00065 -0.00280 -0.00189 -0.00469 3.67495 R3 2.09067 -0.00055 0.00012 -0.00133 -0.00121 2.08946 R4 2.09067 -0.00055 0.00012 -0.00133 -0.00121 2.08946 R5 2.09067 -0.00055 0.00012 -0.00133 -0.00121 2.08946 R6 2.09067 -0.00055 0.00012 -0.00133 -0.00121 2.08946 R7 2.09067 -0.00055 0.00012 -0.00133 -0.00121 2.08946 R8 2.09067 -0.00055 0.00012 -0.00133 -0.00121 2.08946 A1 1.98136 0.00009 0.00194 -0.00073 0.00121 1.98257 A2 1.98136 0.00009 0.00194 -0.00073 0.00121 1.98257 A3 1.98136 0.00009 0.00194 -0.00073 0.00121 1.98257 A4 1.83490 -0.00011 -0.00220 0.00083 -0.00138 1.83353 A5 1.83490 -0.00011 -0.00220 0.00083 -0.00138 1.83353 A6 1.83490 -0.00011 -0.00220 0.00083 -0.00138 1.83353 A7 1.98136 0.00009 0.00194 -0.00073 0.00121 1.98257 A8 1.98136 0.00009 0.00194 -0.00073 0.00121 1.98257 A9 1.98136 0.00009 0.00194 -0.00073 0.00121 1.98257 A10 1.83490 -0.00011 -0.00220 0.00083 -0.00138 1.83353 A11 1.83490 -0.00011 -0.00220 0.00083 -0.00138 1.83353 A12 1.83490 -0.00011 -0.00220 0.00083 -0.00138 1.83353 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.05112 0.00000 -0.00038 -0.00122 -0.00160 -1.05272 D2 1.04328 0.00000 -0.00038 -0.00122 -0.00160 1.04168 D3 3.13767 0.00000 -0.00038 -0.00122 -0.00160 3.13607 D4 1.04328 0.00000 -0.00038 -0.00122 -0.00160 1.04168 D5 3.13767 0.00000 -0.00038 -0.00122 -0.00160 3.13607 D6 -1.05112 0.00000 -0.00038 -0.00122 -0.00160 -1.05272 D7 3.13767 0.00000 -0.00038 -0.00122 -0.00160 3.13607 D8 -1.05112 0.00000 -0.00038 -0.00122 -0.00160 -1.05272 D9 1.04328 0.00000 -0.00038 -0.00122 -0.00160 1.04168 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.004693 0.001800 NO RMS Displacement 0.002080 0.001200 NO Predicted change in Energy=-5.824759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.186916 0.116822 0.000000 2 6 0 1.757783 0.116822 0.000000 3 1 0 2.200320 -0.356496 0.895929 4 1 0 2.200320 -0.422416 -0.857871 5 1 0 2.200320 1.129379 -0.038059 6 6 0 -2.131615 0.116822 0.000000 7 1 0 -2.574152 -0.895929 0.032470 8 1 0 -2.574152 0.651318 0.860833 9 1 0 -2.574152 0.595078 -0.893304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.944699 0.000000 3 H 2.593379 1.105694 0.000000 4 H 2.593379 1.105694 1.755038 0.000000 5 H 2.593379 1.105694 1.755038 1.755038 0.000000 6 C 1.944699 3.889397 4.448863 4.448863 4.448863 7 H 2.593379 4.448863 4.881817 4.879806 5.186756 8 H 2.593379 4.448863 4.879806 5.186756 4.881817 9 H 2.593379 4.448863 5.186756 4.881817 4.879806 6 7 8 9 6 C 0.000000 7 H 1.105694 0.000000 8 H 1.105694 1.755038 0.000000 9 H 1.105694 1.755038 1.755038 0.000000 Stoichiometry C2H6Cu(1-) Framework group D3[O(Cu),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 29 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.944699 3 1 0 -0.504213 0.878914 2.387236 4 1 0 -0.509055 -0.876118 2.387236 5 1 0 1.013268 -0.002796 2.387236 6 6 0 0.000000 0.000000 -1.944699 7 1 0 -1.013268 -0.002796 -2.387236 8 1 0 0.504213 0.878914 -2.387236 9 1 0 0.509055 -0.876118 -2.387236 --------------------------------------------------------------------- Rotational constants (GHZ): 81.4008287 3.9381304 3.9381304 Standard basis: 6-311G(d,p) (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. There are 56 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 193 primitive gaussians, 126 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 159.3749500883 Hartrees. NAtoms= 9 NActive= 9 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 62 56 NBsUse= 118 1.00D-06 NBFU= 62 56 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) (A1) (A2) (E) (E) (A1) (A2) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (A2) (A1) (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. SCF Done: E(RB3LYP) = -1720.33024639 A.U. after 8 cycles Convg = 0.3127D-08 -V/T = 2.0008 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 29 0.000000000 0.000000000 0.000000000 2 6 0.000095752 0.000000000 0.000000000 3 1 -0.000047338 0.000040723 -0.000067376 4 1 -0.000047338 0.000037988 0.000068955 5 1 -0.000047338 -0.000078711 -0.000001579 6 6 -0.000095752 0.000000000 0.000000000 7 1 0.000047338 0.000078410 -0.000007051 8 1 0.000047338 -0.000045311 -0.000064380 9 1 0.000047338 -0.000033099 0.000071431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095752 RMS 0.000050541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090973 RMS 0.000042363 Search for a local minimum. Step number 5 out of a maximum of 41 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 5 DE= -6.31D-06 DEPred=-5.82D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 9.80D-03 DXNew= 8.4853D-01 2.9396D-02 Trust test= 1.08D+00 RLast= 9.80D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00228 0.02106 0.02938 0.04958 0.04958 Eigenvalues --- 0.05456 0.07045 0.08450 0.15369 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16428 Eigenvalues --- 0.34712 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.372301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.07215050D-07. DIIS coeffs: 1.20959 -0.26037 0.05078 Iteration 1 RMS(Cart)= 0.00071370 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000115 ClnCor: largest displacement from symmetrization is 7.23D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.67495 -0.00005 -0.00036 0.00008 -0.00027 3.67467 R2 3.67495 -0.00005 -0.00036 0.00008 -0.00027 3.67467 R3 2.08946 -0.00009 -0.00028 -0.00003 -0.00031 2.08915 R4 2.08946 -0.00009 -0.00028 -0.00003 -0.00031 2.08915 R5 2.08946 -0.00009 -0.00028 -0.00003 -0.00031 2.08915 R6 2.08946 -0.00009 -0.00028 -0.00003 -0.00031 2.08915 R7 2.08946 -0.00009 -0.00028 -0.00003 -0.00031 2.08915 R8 2.08946 -0.00009 -0.00028 -0.00003 -0.00031 2.08915 A1 1.98257 -0.00001 -0.00018 0.00002 -0.00016 1.98241 A2 1.98257 -0.00001 -0.00018 0.00002 -0.00016 1.98241 A3 1.98257 -0.00001 -0.00018 0.00002 -0.00016 1.98241 A4 1.83353 0.00001 0.00020 -0.00002 0.00018 1.83371 A5 1.83353 0.00001 0.00020 -0.00002 0.00018 1.83371 A6 1.83353 0.00001 0.00020 -0.00002 0.00018 1.83371 A7 1.98257 -0.00001 -0.00018 0.00002 -0.00016 1.98241 A8 1.98257 -0.00001 -0.00018 0.00002 -0.00016 1.98241 A9 1.98257 -0.00001 -0.00018 0.00002 -0.00016 1.98241 A10 1.83353 0.00001 0.00020 -0.00002 0.00018 1.83371 A11 1.83353 0.00001 0.00020 -0.00002 0.00018 1.83371 A12 1.83353 0.00001 0.00020 -0.00002 0.00018 1.83371 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.05272 0.00000 -0.00025 -0.00126 -0.00151 -1.05423 D2 1.04168 0.00000 -0.00025 -0.00126 -0.00151 1.04017 D3 3.13607 0.00000 -0.00025 -0.00126 -0.00151 3.13457 D4 1.04168 0.00000 -0.00025 -0.00126 -0.00151 1.04017 D5 3.13607 0.00000 -0.00025 -0.00126 -0.00151 3.13457 D6 -1.05272 0.00000 -0.00025 -0.00126 -0.00151 -1.05423 D7 3.13607 0.00000 -0.00025 -0.00126 -0.00151 3.13457 D8 -1.05272 0.00000 -0.00025 -0.00126 -0.00151 -1.05423 D9 1.04168 0.00000 -0.00025 -0.00126 -0.00151 1.04017 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001448 0.001800 YES RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-1.236663D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9447 -DE/DX = 0.0 ! ! R2 R(1,6) 1.9447 -DE/DX = 0.0 ! ! R3 R(2,3) 1.1057 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.1057 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.1057 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.1057 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.1057 -DE/DX = -0.0001 ! ! R8 R(6,9) 1.1057 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 113.5929 -DE/DX = 0.0 ! ! A2 A(1,2,4) 113.5929 -DE/DX = 0.0 ! ! A3 A(1,2,5) 113.5929 -DE/DX = 0.0 ! ! A4 A(3,2,4) 105.0533 -DE/DX = 0.0 ! ! A5 A(3,2,5) 105.0533 -DE/DX = 0.0 ! ! A6 A(4,2,5) 105.0533 -DE/DX = 0.0 ! ! A7 A(1,6,7) 113.5929 -DE/DX = 0.0 ! ! A8 A(1,6,8) 113.5929 -DE/DX = 0.0 ! ! A9 A(1,6,9) 113.5929 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.0533 -DE/DX = 0.0 ! ! A11 A(7,6,9) 105.0533 -DE/DX = 0.0 ! ! A12 A(8,6,9) 105.0533 -DE/DX = 0.0 ! ! A13 L(2,1,6,7,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(2,1,6,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(3,2,6,7) -60.3162 -DE/DX = 0.0 ! ! D2 D(3,2,6,8) 59.6838 -DE/DX = 0.0 ! ! D3 D(3,2,6,9) 179.6838 -DE/DX = 0.0 ! ! D4 D(4,2,6,7) 59.6838 -DE/DX = 0.0 ! ! D5 D(4,2,6,8) 179.6838 -DE/DX = 0.0 ! ! D6 D(4,2,6,9) -60.3162 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 179.6838 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -60.3162 -DE/DX = 0.0 ! ! D9 D(5,2,6,9) 59.6838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.186916 0.116822 0.000000 2 6 0 1.757783 0.116822 0.000000 3 1 0 2.200320 -0.356496 0.895929 4 1 0 2.200320 -0.422416 -0.857871 5 1 0 2.200320 1.129379 -0.038059 6 6 0 -2.131615 0.116822 0.000000 7 1 0 -2.574152 -0.895929 0.032470 8 1 0 -2.574152 0.651318 0.860833 9 1 0 -2.574152 0.595078 -0.893304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.944699 0.000000 3 H 2.593379 1.105694 0.000000 4 H 2.593379 1.105694 1.755038 0.000000 5 H 2.593379 1.105694 1.755038 1.755038 0.000000 6 C 1.944699 3.889397 4.448863 4.448863 4.448863 7 H 2.593379 4.448863 4.881817 4.879806 5.186756 8 H 2.593379 4.448863 4.879806 5.186756 4.881817 9 H 2.593379 4.448863 5.186756 4.881817 4.879806 6 7 8 9 6 C 0.000000 7 H 1.105694 0.000000 8 H 1.105694 1.755038 0.000000 9 H 1.105694 1.755038 1.755038 0.000000 Stoichiometry C2H6Cu(1-) Framework group D3[O(Cu),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 29 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.944699 3 1 0 -0.504213 0.878914 2.387236 4 1 0 -0.509055 -0.876118 2.387236 5 1 0 1.013268 -0.002796 2.387236 6 6 0 0.000000 0.000000 -1.944699 7 1 0 -1.013268 -0.002796 -2.387236 8 1 0 0.504213 0.878914 -2.387236 9 1 0 0.509055 -0.876118 -2.387236 --------------------------------------------------------------------- Rotational constants (GHZ): 81.4008287 3.9381304 3.9381304 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A2) (E) (E) (A1) (A2) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (A2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -322.70765 -38.50904 -33.73761 -33.72582 -33.72582 Alpha occ. eigenvalues -- -9.92861 -9.92861 -4.02766 -2.53450 -2.51661 Alpha occ. eigenvalues -- -2.51661 -0.45872 -0.45418 -0.17917 -0.17917 Alpha occ. eigenvalues -- -0.17594 -0.17594 -0.10856 -0.02435 -0.01532 Alpha occ. eigenvalues -- -0.01532 -0.00678 -0.00678 0.00527 Alpha virt. eigenvalues -- 0.19257 0.23159 0.28737 0.28737 0.29143 Alpha virt. eigenvalues -- 0.29143 0.29664 0.39478 0.42319 0.42319 Alpha virt. eigenvalues -- 0.49840 0.49840 0.61427 0.63419 0.73311 Alpha virt. eigenvalues -- 0.76984 0.76984 0.78457 0.78457 0.82239 Alpha virt. eigenvalues -- 0.87881 1.04453 1.19426 1.19426 1.19987 Alpha virt. eigenvalues -- 1.19987 1.33656 1.53049 1.56317 1.56317 Alpha virt. eigenvalues -- 1.66782 1.66782 1.67537 1.67537 1.69822 Alpha virt. eigenvalues -- 1.69822 1.72829 1.72829 1.73476 1.73476 Alpha virt. eigenvalues -- 1.91534 1.91534 2.06639 2.06639 2.07111 Alpha virt. eigenvalues -- 2.15984 2.23988 2.33132 2.35346 2.35346 Alpha virt. eigenvalues -- 2.43148 2.43148 2.53188 2.56907 2.56907 Alpha virt. eigenvalues -- 2.57951 2.61766 2.61766 2.68975 2.68975 Alpha virt. eigenvalues -- 2.70413 2.70413 2.88796 2.95074 3.19434 Alpha virt. eigenvalues -- 3.55509 3.67601 3.91483 3.91483 3.93623 Alpha virt. eigenvalues -- 3.93623 4.24901 4.24908 4.25027 4.25027 Alpha virt. eigenvalues -- 4.28785 4.28785 4.52416 7.45283 7.45283 Alpha virt. eigenvalues -- 7.58486 7.58486 8.01569 9.63712 9.63712 Alpha virt. eigenvalues -- 10.03504 24.09923 24.10223 32.29376 43.06681 Alpha virt. eigenvalues -- 43.06681 43.33815 184.34615 979.60816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 28.694387 0.089216 -0.036225 -0.036225 -0.036225 0.089216 2 C 0.089216 5.726045 0.337613 0.337613 0.337613 -0.046030 3 H -0.036225 0.337613 0.776853 -0.058638 -0.058638 0.001257 4 H -0.036225 0.337613 -0.058638 0.776853 -0.058638 0.001257 5 H -0.036225 0.337613 -0.058638 -0.058638 0.776853 0.001257 6 C 0.089216 -0.046030 0.001257 0.001257 0.001257 5.726045 7 H -0.036225 0.001257 -0.000167 -0.000170 0.000256 0.337613 8 H -0.036225 0.001257 -0.000170 0.000256 -0.000167 0.337613 9 H -0.036225 0.001257 0.000256 -0.000167 -0.000170 0.337613 7 8 9 1 Cu -0.036225 -0.036225 -0.036225 2 C 0.001257 0.001257 0.001257 3 H -0.000167 -0.000170 0.000256 4 H -0.000170 0.000256 -0.000167 5 H 0.000256 -0.000167 -0.000170 6 C 0.337613 0.337613 0.337613 7 H 0.776853 -0.058638 -0.058638 8 H -0.058638 0.776853 -0.058638 9 H -0.058638 -0.058638 0.776853 Mulliken atomic charges: 1 1 Cu 0.344532 2 C -0.785842 3 H 0.037859 4 H 0.037859 5 H 0.037859 6 C -0.785842 7 H 0.037859 8 H 0.037859 9 H 0.037859 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cu 0.344532 2 C -0.672266 6 C -0.672266 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 395.2994 Charge= -1.0000 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= -34.3323 YY= -34.3323 ZZ= -51.2194 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6290 YY= 5.6290 ZZ= -11.2581 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0008 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.2648 YYYY= -71.2648 ZZZZ= -651.6470 XXXY= 0.0000 XXXZ= 0.3515 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.7549 XXZZ= -103.8050 YYZZ= -103.8050 XXYZ= 0.0000 YYXZ= -0.3515 ZZXY= 0.0000 N-N= 1.593749500883D+02 E-N=-4.441232249096D+03 KE= 1.718988686525D+03 Symmetry A KE= 1.275651099968D+03 Symmetry B KE= 4.433375865571D+02 1\1\GINC-CH-MINT\FOpt\RB3LYP\6-311G(d,p)\C2H6Cu1(1-)\TRICIA1\16-Jan-20 13\0\\# opt b3lyp/6-311g(d,p) geom=connectivity\\Title Card Required\\ -1,1\Cu,-0.1869158902,0.1168224313,-0.0000000011\C,1.757782829,0.11682 24394,0.0000000123\H,2.2003202121,-0.356496097,0.8959293951\H,2.200320 2244,-0.4224158925,-0.8578705528\H,2.2003202123,1.1293793133,-0.038058 7964\C,-2.1316146095,0.1168224231,-0.0000000144\H,-2.5741519926,-0.895 9290714,0.0324700632\H,-2.5741520048,0.6513180823,0.8608334627\H,-2.57 41519925,0.595078253,-0.8933035782\\Version=EM64M-G09RevA.02\State=1-A 1\HF=-1720.3302464\RMSD=3.127e-09\RMSF=5.054e-05\Dipole=0.,0.,0.\Quadr upole=-8.370105,4.1850525,4.1850525,0.,0.,0.\PG=D03 [O(Cu1),C3(C1.C1), X(H6)]\\@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 45.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 16 13:44:56 2013.