Entering Link 1 = L1.EXE PID= 3470. Copyright (c) 1988,1990,1992,1993,1995, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision B.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *********************************************** Gaussian 94: 486-Windows-G94RevB.2 3-May-1995 05-Mar-1997 *********************************************** %chk=631sd Default route: MaxDisk=100000000 SCF=Direct --------------------- #RHF/6-31G* B3LYP OPT --------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1/3(-5); 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------------ Dimer deposition tool, using oxygens ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 H 1 R3 2 A3 H 2 R3 1 A3 3 0. 0 O 1 R5 2 A5 3 -180. 0 O 2 R5 1 A5 4 180. 0 C 5 R7 1 A7 2 0. 0 C 6 R7 2 A7 1 0. 0 Variables: R2 1.34745 R3 1.08262 R5 1.42692 R7 1.36795 A3 121.72039 A5 127.07682 A7 101.00748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.3475 estimate D2E/DX2 ! ! R2 R(3,1) 1.0826 estimate D2E/DX2 ! ! R3 R(4,2) 1.0826 estimate D2E/DX2 ! ! R4 R(5,1) 1.4269 estimate D2E/DX2 ! ! R5 R(6,2) 1.4269 estimate D2E/DX2 ! ! R6 R(7,5) 1.3679 estimate D2E/DX2 ! ! R7 R(8,6) 1.3679 estimate D2E/DX2 ! ! R8 R(8,7) 1.2403 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.7204 estimate D2E/DX2 ! ! A2 A(1,2,4) 121.7204 estimate D2E/DX2 ! ! A3 A(2,1,5) 127.0768 estimate D2E/DX2 ! ! A4 A(3,1,5) 111.2028 estimate D2E/DX2 ! ! A5 A(1,2,6) 127.0768 estimate D2E/DX2 ! ! A6 A(4,2,6) 111.2028 estimate D2E/DX2 ! ! A7 A(1,5,7) 101.0075 estimate D2E/DX2 ! ! A8 A(2,6,8) 101.0075 estimate D2E/DX2 ! ! A9 A(5,7,8) 131.9157 estimate D2E/DX2 ! ! A10 A(6,8,7) 131.9157 estimate D2E/DX2 ! ! D1 D(4,2,1,3) 0. estimate D2E/DX2 ! ! D2 D(4,2,1,5) 180. estimate D2E/DX2 ! ! D3 D(6,2,1,3) 180. estimate D2E/DX2 ! ! D4 D(6,2,1,5) 0. estimate D2E/DX2 ! ! D5 D(7,5,1,2) 0. estimate D2E/DX2 ! ! D6 D(7,5,1,3) 180. estimate D2E/DX2 ! ! D7 D(8,6,2,1) 0. estimate D2E/DX2 ! ! D8 D(8,6,2,4) 180. estimate D2E/DX2 ! ! D9 D(8,7,5,1) 0. estimate D2E/DX2 ! ! D10 D(7,8,6,2) 0. estimate D2E/DX2 ! ! D11 D(6,8,7,5) 0. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 39 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.347450 3 1 0.920906 0.000000 -0.569216 4 1 0.920906 0.000000 1.916666 5 8 -1.138435 0.000000 -0.860268 6 8 -1.138435 0.000000 2.207718 7 6 -2.156363 0.000000 0.053570 8 6 -2.156363 0.000000 1.293880 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347450 0.000000 3 H 1.082624 2.126423 0.000000 4 H 2.126423 1.082624 2.485882 0.000000 5 O 1.426918 2.483959 2.079806 3.457202 0.000000 6 O 2.483959 1.426918 3.457202 2.079806 3.067986 7 C 2.157029 2.514762 3.139657 3.597320 1.367947 8 C 2.514762 2.157029 3.597320 3.139657 2.382547 6 7 8 6 O 0.000000 7 C 2.382547 0.000000 8 C 1.367947 1.240309 0.000000 Stoichiometry C4H2O2 Framework group C2V[SGV(C4H2O2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.673725 1.005941 2 6 0.000000 -0.673725 1.005941 3 1 0.000000 1.242941 1.926846 4 1 0.000000 -1.242941 1.926846 5 8 0.000000 1.533993 -0.132494 6 8 0.000000 -1.533993 -0.132494 7 6 0.000000 0.620155 -1.150423 8 6 0.000000 -0.620155 -1.150423 ---------------------------------------------------------- Rotational constants (GHZ): 7.9068846 5.1300074 3.1113533 Isotopes: C-12,C-12,H-1,H-1,O-16,O-16,C-12,C-12 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.2356616728 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.795D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) Virtual (B2) (A2) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B2) (B2) (A1) (A2) (A1) (A1) (A1) (A2) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A1) (B2) (B1) (B2) (B2) (B2) (B1) (B2) (B2) (B2) (B2) (B2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (A1) (A2) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B2) (B1) (B2) (B2) (B2) (B1) (B2) (B2) (B2) (B2) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -303.806104473 A.U. after 13 cycles Convg = 0.7943D-08 -V/T = 2.0094 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) Virtual (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (B2) (A1) (B1) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.23029 -19.23028 -10.27360 -10.27281 -10.25263 Alpha occ. eigenvalues -- -10.25080 -1.11399 -1.08503 -0.78538 -0.74266 Alpha occ. eigenvalues -- -0.66212 -0.56241 -0.53526 -0.47455 -0.46600 Alpha occ. eigenvalues -- -0.44862 -0.40751 -0.40694 -0.29397 -0.26723 Alpha occ. eigenvalues -- -0.21093 Alpha virt. eigenvalues -- -0.12945 -0.00296 0.05455 0.09494 0.11344 Alpha virt. eigenvalues -- 0.13409 0.20248 0.25903 0.30250 0.39334 Alpha virt. eigenvalues -- 0.44706 0.45763 0.49592 0.50107 0.52363 Alpha virt. eigenvalues -- 0.55902 0.59110 0.59186 0.60695 0.63199 Alpha virt. eigenvalues -- 0.64070 0.66254 0.72674 0.81770 0.85470 Alpha virt. eigenvalues -- 0.87262 0.94609 0.99044 0.99683 1.05043 Alpha virt. eigenvalues -- 1.08707 1.12596 1.19534 1.22324 1.25756 Alpha virt. eigenvalues -- 1.34997 1.42061 1.45278 1.45704 1.49137 Alpha virt. eigenvalues -- 1.54081 1.55717 1.56942 1.74562 1.74910 Alpha virt. eigenvalues -- 1.80449 1.80521 1.85919 2.00296 2.09624 Alpha virt. eigenvalues -- 2.10902 2.19225 2.19967 2.25037 2.26233 Alpha virt. eigenvalues -- 2.27280 2.49280 2.53173 2.58872 2.63776 Alpha virt. eigenvalues -- 2.65295 2.69776 2.74924 2.75139 2.85134 Alpha virt. eigenvalues -- 3.20398 3.27654 3.84768 4.10474 4.14019 Alpha virt. eigenvalues -- 4.29777 4.37418 4.45330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857882 0.609343 0.366710 -0.040621 0.240255 -0.030138 2 C 0.609343 4.857882 -0.040621 0.366710 -0.030138 0.240255 3 H 0.366710 -0.040621 0.516232 0.001002 -0.034627 0.001588 4 H -0.040621 0.366710 0.001002 0.516232 0.001588 -0.034627 5 O 0.240255 -0.030138 -0.034627 0.001588 8.044849 -0.002250 6 O -0.030138 0.240255 0.001588 -0.034627 -0.002250 8.044849 7 C -0.033398 -0.049879 0.005886 0.002295 0.269034 -0.052974 8 C -0.049879 -0.033398 0.002295 0.005886 -0.052974 0.269034 7 8 1 C -0.033398 -0.049879 2 C -0.049879 -0.033398 3 H 0.005886 0.002295 4 H 0.002295 0.005886 5 O 0.269034 -0.052974 6 O -0.052974 0.269034 7 C 4.882928 0.801752 8 C 0.801752 4.882928 Total atomic charges: 1 1 C 0.079846 2 C 0.079846 3 H 0.181535 4 H 0.181535 5 O -0.435737 6 O -0.435737 7 C 0.174356 8 C 0.174356 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.261381 2 C 0.261381 3 H 0.000000 4 H 0.000000 5 O -0.435737 6 O -0.435737 7 C 0.174356 8 C 0.174356 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 381.5869 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 2.1564 Tot= 2.1564 Quadrupole moment (Debye-Ang): XX= -34.2697 YY= -34.7286 ZZ= -28.6145 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 12.0512 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1421 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.2317 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -31.7255 YYYY= -254.4284 ZZZZ= -196.3018 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.9446 XXZZ= -43.2917 YYZZ= -61.2942 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.072356616728D+02 E-N=-1.124164331314D+03 KE= 3.009653048366D+02 Symmetry A1 KE= 1.481092747069D+02 Symmetry A2 KE= 4.253747717026D+00 Symmetry B1 KE= 9.749479329980D+00 Symmetry B2 KE= 1.388528030827D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007962 0.000000000 0.008746193 2 6 0.001007962 0.000000000 -0.008746193 3 1 -0.000036498 0.000000000 -0.000431319 4 1 -0.000036498 0.000000000 0.000431319 5 8 -0.002565652 0.000000000 0.001333387 6 8 -0.002565652 0.000000000 -0.001333387 7 6 0.001594187 0.000000000 0.051503843 8 6 0.001594187 0.000000000 -0.051503843 ------------------------------------------------------------------- Cartesian Forces: Max 0.051503843 RMS 0.015114141 Internal Forces: Max 0.050401716 RMS 0.009781838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01601 0.02226 0.02327 0.02463 0.03334 Eigenvalues --- 0.16000 0.16000 0.22295 0.24369 0.25000 Eigenvalues --- 0.35679 0.35679 0.40278 0.40442 0.49274 Eigenvalues --- 0.50260 0.54266 0.836211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.35626034D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01038305 RMS(Int)= 0.00002247 Iteration 2 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000081 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54631 -0.01075 0.00000 -0.01555 -0.01555 2.53076 R2 2.04586 0.00020 0.00000 0.00054 0.00054 2.04641 R3 2.04586 0.00020 0.00000 0.00054 0.00054 2.04641 R4 2.69648 -0.00069 0.00000 0.00131 0.00131 2.69779 R5 2.69648 -0.00069 0.00000 0.00131 0.00131 2.69779 R6 2.58504 -0.00045 0.00000 -0.00353 -0.00353 2.58152 R7 2.58504 -0.00045 0.00000 -0.00353 -0.00353 2.58152 R8 2.34384 -0.05040 0.00000 -0.06012 -0.06012 2.28373 A1 2.12442 0.00281 0.00000 0.00594 0.00594 2.13036 A2 2.12442 0.00281 0.00000 0.00594 0.00594 2.13036 A3 2.21791 -0.00483 0.00000 -0.00704 -0.00704 2.21087 A4 1.94085 0.00202 0.00000 0.00110 0.00110 1.94196 A5 2.21791 -0.00483 0.00000 -0.00704 -0.00704 2.21087 A6 1.94085 0.00202 0.00000 0.00110 0.00110 1.94196 A7 1.76291 -0.00002 0.00000 0.00171 0.00171 1.76462 A8 1.76291 -0.00002 0.00000 0.00171 0.00171 1.76462 A9 2.30236 0.00485 0.00000 0.00534 0.00534 2.30770 A10 2.30236 0.00485 0.00000 0.00534 0.00534 2.30770 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.050402 0.000450 NO RMS Force 0.009782 0.000300 NO Maximum Displacement 0.030059 0.001800 NO RMS Displacement 0.010389 0.001200 NO Predicted change in Energy=-1.671253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.008453 0.000000 -0.669610 2 6 1.008453 0.000000 0.669610 3 1 1.926206 0.000000 -1.244438 4 1 1.926206 0.000000 1.244438 5 8 -0.136567 0.000000 -1.522251 6 8 -0.136567 0.000000 1.522251 7 6 -1.148223 0.000000 -0.604248 8 6 -1.148223 0.000000 0.604248 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339220 0.000000 3 H 1.082911 2.122698 0.000000 4 H 2.122698 1.082911 2.488876 0.000000 5 O 1.427609 2.472919 2.081397 3.451029 0.000000 6 O 2.472919 1.427609 3.451029 2.081397 3.044503 7 C 2.157666 2.504789 3.140375 3.587444 1.366081 8 C 2.504789 2.157666 3.587444 3.140375 2.354878 6 7 8 6 O 0.000000 7 C 2.354878 0.000000 8 C 1.366081 1.208496 0.000000 Stoichiometry C4H2O2 Framework group C2V[SGV(C4H2O2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.669610 1.008689 2 6 0.000000 -0.669610 1.008689 3 1 0.000000 1.244438 1.926441 4 1 0.000000 -1.244438 1.926441 5 8 0.000000 1.522251 -0.136331 6 8 0.000000 -1.522251 -0.136331 7 6 0.000000 0.604248 -1.147987 8 6 0.000000 -0.604248 -1.147987 ---------------------------------------------------------- Rotational constants (GHZ): 7.9033638 5.2222748 3.1444975 Isotopes: C-12,C-12,H-1,H-1,O-16,O-16,C-12,C-12 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.2515365634 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.461D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) Virtual (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (B2) (A1) (B1) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -303.807622235 A.U. after 11 cycles Convg = 0.5980D-08 -V/T = 2.0089 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495253 0.000000000 -0.000014479 2 6 0.000495253 0.000000000 0.000014479 3 1 -0.000407264 0.000000000 -0.000302302 4 1 -0.000407264 0.000000000 0.000302302 5 8 -0.001440606 0.000000000 -0.001744012 6 8 -0.001440606 0.000000000 0.001744012 7 6 0.001352617 0.000000000 -0.006602791 8 6 0.001352617 0.000000000 0.006602791 ------------------------------------------------------------------- Cartesian Forces: Max 0.006602791 RMS 0.002062484 Internal Forces: Max 0.006591564 RMS 0.001470781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 9.08D-01 RLast= 6.42D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01604 0.02223 0.02328 0.02466 0.03335 Eigenvalues --- 0.15954 0.16000 0.22297 0.24464 0.25000 Eigenvalues --- 0.35679 0.35682 0.40008 0.40413 0.49020 Eigenvalues --- 0.50254 0.54428 0.955821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.39094531D-05. Quartic linear search produced a step of -0.10589. Iteration 1 RMS(Cart)= 0.00344603 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000135 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53076 0.00207 0.00165 0.00100 0.00264 2.53340 R2 2.04641 -0.00018 -0.00006 -0.00039 -0.00044 2.04596 R3 2.04641 -0.00018 -0.00006 -0.00039 -0.00044 2.04596 R4 2.69779 0.00112 -0.00014 0.00239 0.00225 2.70004 R5 2.69779 0.00112 -0.00014 0.00239 0.00225 2.70004 R6 2.58152 -0.00101 0.00037 -0.00205 -0.00167 2.57985 R7 2.58152 -0.00101 0.00037 -0.00205 -0.00167 2.57985 R8 2.28373 0.00659 0.00637 -0.00076 0.00561 2.28933 A1 2.13036 -0.00002 -0.00063 0.00217 0.00155 2.13191 A2 2.13036 -0.00002 -0.00063 0.00217 0.00155 2.13191 A3 2.21087 0.00101 0.00075 0.00188 0.00262 2.21349 A4 1.94196 -0.00099 -0.00012 -0.00405 -0.00417 1.93779 A5 2.21087 0.00101 0.00075 0.00188 0.00262 2.21349 A6 1.94196 -0.00099 -0.00012 -0.00405 -0.00417 1.93779 A7 1.76462 -0.00167 -0.00018 -0.00592 -0.00611 1.75851 A8 1.76462 -0.00167 -0.00018 -0.00592 -0.00611 1.75851 A9 2.30770 0.00066 -0.00057 0.00405 0.00349 2.31119 A10 2.30770 0.00066 -0.00057 0.00405 0.00349 2.31119 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006592 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.008330 0.001800 NO RMS Displacement 0.003448 0.001200 NO Predicted change in Energy=-4.319588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.007353 0.000000 -0.670309 2 6 1.007353 0.000000 0.670309 3 1 1.924017 0.000000 -1.246430 4 1 1.924017 0.000000 1.246430 5 8 -0.136381 0.000000 -1.526660 6 8 -0.136381 0.000000 1.526660 7 6 -1.144178 0.000000 -0.605731 8 6 -1.144178 0.000000 0.605731 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340619 0.000000 3 H 1.082677 2.124656 0.000000 4 H 2.124656 1.082677 2.492861 0.000000 5 O 1.428798 2.476853 2.079367 3.454746 0.000000 6 O 2.476853 1.428798 3.454746 2.079367 3.053319 7 C 2.152500 2.501472 3.134376 3.583898 1.365197 8 C 2.501472 2.152500 3.583898 3.134376 2.358547 6 7 8 6 O 0.000000 7 C 2.358547 0.000000 8 C 1.365197 1.211463 0.000000 Stoichiometry C4H2O2 Framework group C2V[SGV(C4H2O2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.670309 1.006781 2 6 0.000000 -0.670309 1.006781 3 1 0.000000 1.246430 1.923445 4 1 0.000000 -1.246430 1.923445 5 8 0.000000 1.526660 -0.136953 6 8 0.000000 -1.526660 -0.136953 7 6 0.000000 0.605731 -1.144750 8 6 0.000000 -0.605731 -1.144750 ---------------------------------------------------------- Rotational constants (GHZ): 7.9390824 5.1951377 3.1402418 Isotopes: C-12,C-12,H-1,H-1,O-16,O-16,C-12,C-12 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.1619498038 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.477D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) Virtual (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (B2) (A1) (B1) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -303.807666465 A.U. after 8 cycles Convg = 0.7557D-08 -V/T = 2.0089 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000749389 0.000000000 0.000333624 2 6 0.000749389 0.000000000 -0.000333624 3 1 0.000047912 0.000000000 0.000000342 4 1 0.000047912 0.000000000 -0.000000342 5 8 -0.000707792 0.000000000 -0.000251820 6 8 -0.000707792 0.000000000 0.000251820 7 6 -0.000089509 0.000000000 -0.000224196 8 6 -0.000089509 0.000000000 0.000224196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749389 RMS 0.000328867 Internal Forces: Max 0.000829853 RMS 0.000240348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.02D+00 RLast= 1.44D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01605 0.02225 0.02329 0.02467 0.03338 Eigenvalues --- 0.15809 0.16000 0.22296 0.25000 0.26056 Eigenvalues --- 0.35642 0.35679 0.37218 0.40423 0.49633 Eigenvalues --- 0.50265 0.54670 0.996791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.37272592D-06. Quartic linear search produced a step of -0.00920. Iteration 1 RMS(Cart)= 0.00071596 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000014 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53340 -0.00001 -0.00002 0.00017 0.00015 2.53355 R2 2.04596 0.00004 0.00000 0.00008 0.00009 2.04605 R3 2.04596 0.00004 0.00000 0.00008 0.00009 2.04605 R4 2.70004 0.00083 -0.00002 0.00216 0.00214 2.70218 R5 2.70004 0.00083 -0.00002 0.00216 0.00214 2.70218 R6 2.57985 0.00002 0.00002 -0.00011 -0.00009 2.57976 R7 2.57985 0.00002 0.00002 -0.00011 -0.00009 2.57976 R8 2.28933 0.00016 -0.00005 0.00045 0.00040 2.28973 A1 2.13191 0.00008 -0.00001 0.00033 0.00031 2.13222 A2 2.13191 0.00008 -0.00001 0.00033 0.00031 2.13222 A3 2.21349 -0.00022 -0.00002 -0.00060 -0.00063 2.21286 A4 1.93779 0.00013 0.00004 0.00028 0.00032 1.93811 A5 2.21349 -0.00022 -0.00002 -0.00060 -0.00063 2.21286 A6 1.93779 0.00013 0.00004 0.00028 0.00032 1.93811 A7 1.75851 0.00025 0.00006 0.00064 0.00070 1.75922 A8 1.75851 0.00025 0.00006 0.00064 0.00070 1.75922 A9 2.31119 -0.00003 -0.00003 -0.00004 -0.00007 2.31111 A10 2.31119 -0.00003 -0.00003 -0.00004 -0.00007 2.31111 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-2.190203D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.007547 0.000000 -0.670349 2 6 1.007547 0.000000 0.670349 3 1 1.924070 0.000000 -1.246781 4 1 1.924070 0.000000 1.246781 5 8 -0.137633 0.000000 -1.526659 6 8 -0.137633 0.000000 1.526659 7 6 -1.145462 0.000000 -0.605837 8 6 -1.145462 0.000000 0.605837 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340698 0.000000 3 H 1.082723 2.124948 0.000000 4 H 2.124948 1.082723 2.493562 0.000000 5 O 1.429931 2.477556 2.080613 3.455805 0.000000 6 O 2.477556 1.429931 3.455805 2.080613 3.053319 7 C 2.153975 2.502817 3.135735 3.585278 1.365149 8 C 2.502817 2.153975 3.585278 3.135735 2.358656 6 7 8 6 O 0.000000 7 C 2.358656 0.000000 8 C 1.365149 1.211674 0.000000 Stoichiometry C4H2O2 Framework group C2V[SGV(C4H2O2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.670349 1.007760 2 6 0.000000 -0.670349 1.007760 3 1 0.000000 1.246781 1.924284 4 1 0.000000 -1.246781 1.924284 5 8 0.000000 1.526659 -0.137419 6 8 0.000000 -1.526659 -0.137419 7 6 0.000000 0.605837 -1.145248 8 6 0.000000 -0.605837 -1.145248 ---------------------------------------------------------- Rotational constants (GHZ): 7.9284736 5.1948121 3.1384618 Isotopes: C-12,C-12,H-1,H-1,O-16,O-16,C-12,C-12 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.0988880067 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.480D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) Virtual (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (B2) (A1) (B1) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -303.807668966 A.U. after 8 cycles Convg = 0.1675D-08 -V/T = 2.0090 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168621 0.000000000 0.000308555 2 6 0.000168621 0.000000000 -0.000308555 3 1 -0.000039421 0.000000000 -0.000021475 4 1 -0.000039421 0.000000000 0.000021475 5 8 -0.000215218 0.000000000 -0.000057805 6 8 -0.000215218 0.000000000 0.000057805 7 6 0.000086018 0.000000000 0.000183560 8 6 0.000086018 0.000000000 -0.000183560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308555 RMS 0.000134291 Internal Forces: Max 0.000224791 RMS 0.000077229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.14D+00 RLast= 3.40D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01605 0.02224 0.02329 0.02467 0.03337 Eigenvalues --- 0.15013 0.16000 0.22296 0.24363 0.25000 Eigenvalues --- 0.31544 0.35679 0.36114 0.40422 0.50265 Eigenvalues --- 0.50413 0.56199 1.034681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.04090706D-07. Quartic linear search produced a step of 0.16702. Iteration 1 RMS(Cart)= 0.00021327 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53355 -0.00019 0.00003 -0.00034 -0.00031 2.53324 R2 2.04605 -0.00002 0.00001 -0.00009 -0.00007 2.04598 R3 2.04605 -0.00002 0.00001 -0.00009 -0.00007 2.04598 R4 2.70218 0.00016 0.00036 0.00040 0.00076 2.70294 R5 2.70218 0.00016 0.00036 0.00040 0.00076 2.70294 R6 2.57976 -0.00009 -0.00001 -0.00027 -0.00029 2.57947 R7 2.57976 -0.00009 -0.00001 -0.00027 -0.00029 2.57947 R8 2.28973 -0.00022 0.00007 -0.00029 -0.00023 2.28950 A1 2.13222 0.00006 0.00005 0.00036 0.00041 2.13263 A2 2.13222 0.00006 0.00005 0.00036 0.00041 2.13263 A3 2.21286 -0.00004 -0.00010 0.00002 -0.00008 2.21277 A4 1.93811 -0.00002 0.00005 -0.00038 -0.00033 1.93778 A5 2.21286 -0.00004 -0.00010 0.00002 -0.00008 2.21277 A6 1.93811 -0.00002 0.00005 -0.00038 -0.00033 1.93778 A7 1.75922 -0.00002 0.00012 -0.00026 -0.00014 1.75907 A8 1.75922 -0.00002 0.00012 -0.00026 -0.00014 1.75907 A9 2.31111 0.00005 -0.00001 0.00024 0.00022 2.31134 A10 2.31111 0.00005 -0.00001 0.00024 0.00022 2.31134 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000514 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.544213D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.3407 -DE/DX = -0.0002 ! ! R2 R(3,1) 1.0827 -DE/DX = 0. ! ! R3 R(4,2) 1.0827 -DE/DX = 0. ! ! R4 R(5,1) 1.4299 -DE/DX = 0.0002 ! ! R5 R(6,2) 1.4299 -DE/DX = 0.0002 ! ! R6 R(7,5) 1.3651 -DE/DX = -0.0001 ! ! R7 R(8,6) 1.3651 -DE/DX = -0.0001 ! ! R8 R(8,7) 1.2117 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 122.1671 -DE/DX = 0.0001 ! ! A2 A(1,2,4) 122.1671 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 126.7874 -DE/DX = 0. ! ! A4 A(3,1,5) 111.0455 -DE/DX = 0. ! ! A5 A(1,2,6) 126.7874 -DE/DX = 0. ! ! A6 A(4,2,6) 111.0455 -DE/DX = 0. ! ! A7 A(1,5,7) 100.7956 -DE/DX = 0. ! ! A8 A(2,6,8) 100.7956 -DE/DX = 0. ! ! A9 A(5,7,8) 132.417 -DE/DX = 0.0001 ! ! A10 A(6,8,7) 132.417 -DE/DX = 0.0001 ! ! D1 D(4,2,1,3) 0. -DE/DX = 0. ! ! D2 D(4,2,1,5) 180. -DE/DX = 0. ! ! D3 D(6,2,1,3) 180. -DE/DX = 0. ! ! D4 D(6,2,1,5) 0. -DE/DX = 0. ! ! D5 D(7,5,1,2) 0. -DE/DX = 0. ! ! D6 D(7,5,1,3) 180. -DE/DX = 0. ! ! D7 D(8,6,2,1) 0. -DE/DX = 0. ! ! D8 D(8,6,2,4) 180. -DE/DX = 0. ! ! D9 D(8,7,5,1) 0. -DE/DX = 0. ! ! D10 D(7,8,6,2) 0. -DE/DX = 0. ! ! D11 D(6,8,7,5) 0. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.007760 0.000000 -0.670349 2 6 1.007760 0.000000 0.670349 3 1 1.924284 0.000000 -1.246781 4 1 1.924284 0.000000 1.246781 5 8 -0.137419 0.000000 -1.526659 6 8 -0.137419 0.000000 1.526659 7 6 -1.145248 0.000000 -0.605837 8 6 -1.145248 0.000000 0.605837 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340698 0.000000 3 H 1.082723 2.124948 0.000000 4 H 2.124948 1.082723 2.493562 0.000000 5 O 1.429931 2.477556 2.080613 3.455805 0.000000 6 O 2.477556 1.429931 3.455805 2.080613 3.053319 7 C 2.153975 2.502817 3.135735 3.585278 1.365149 8 C 2.502817 2.153975 3.585278 3.135735 2.358656 6 7 8 6 O 0.000000 7 C 2.358656 0.000000 8 C 1.365149 1.211674 0.000000 Stoichiometry C4H2O2 Framework group C2V[SGV(C4H2O2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.670349 1.007760 2 6 0.000000 -0.670349 1.007760 3 1 0.000000 1.246781 1.924284 4 1 0.000000 -1.246781 1.924284 5 8 0.000000 1.526659 -0.137419 6 8 0.000000 -1.526659 -0.137419 7 6 0.000000 0.605837 -1.145248 8 6 0.000000 -0.605837 -1.145248 ---------------------------------------------------------- Rotational constants (GHZ): 7.9284736 5.1948121 3.1384618 Isotopes: C-12,C-12,H-1,H-1,O-16,O-16,C-12,C-12 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.0988880067 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) Virtual (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (B2) (A1) (B1) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.22852 -19.22852 -10.27256 -10.27173 -10.24631 Alpha occ. eigenvalues -- -10.24402 -1.11375 -1.08352 -0.78681 -0.74795 Alpha occ. eigenvalues -- -0.66050 -0.56307 -0.53584 -0.47351 -0.46670 Alpha occ. eigenvalues -- -0.44674 -0.40886 -0.40527 -0.29655 -0.26937 Alpha occ. eigenvalues -- -0.21222 Alpha virt. eigenvalues -- -0.12124 -0.00037 0.05363 0.10390 0.11408 Alpha virt. eigenvalues -- 0.13433 0.20345 0.26037 0.30838 0.40134 Alpha virt. eigenvalues -- 0.45062 0.45602 0.49457 0.50046 0.52108 Alpha virt. eigenvalues -- 0.55669 0.59021 0.59747 0.60809 0.63219 Alpha virt. eigenvalues -- 0.64896 0.66677 0.74362 0.81822 0.85410 Alpha virt. eigenvalues -- 0.87201 0.94782 0.99087 0.99868 1.05248 Alpha virt. eigenvalues -- 1.08822 1.14857 1.19903 1.22773 1.26209 Alpha virt. eigenvalues -- 1.34677 1.42677 1.45632 1.45946 1.49333 Alpha virt. eigenvalues -- 1.54280 1.55985 1.57773 1.75264 1.75780 Alpha virt. eigenvalues -- 1.81069 1.81188 1.86140 2.00235 2.09720 Alpha virt. eigenvalues -- 2.11702 2.19079 2.21056 2.25358 2.27626 Alpha virt. eigenvalues -- 2.28810 2.50887 2.53615 2.59343 2.64822 Alpha virt. eigenvalues -- 2.66501 2.70799 2.77460 2.77982 2.85908 Alpha virt. eigenvalues -- 3.21571 3.31468 3.85343 4.10783 4.15912 Alpha virt. eigenvalues -- 4.30653 4.37191 4.47388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.855827 0.610676 0.367403 -0.040746 0.240930 -0.030178 2 C 0.610676 4.855827 -0.040746 0.367403 -0.030178 0.240930 3 H 0.367403 -0.040746 0.515967 0.000873 -0.034651 0.001601 4 H -0.040746 0.367403 0.000873 0.515967 0.001601 -0.034651 5 O 0.240930 -0.030178 -0.034651 0.001601 8.046202 -0.002537 6 O -0.030178 0.240930 0.001601 -0.034651 -0.002537 8.046202 7 C -0.032163 -0.051209 0.005757 0.002336 0.273321 -0.054752 8 C -0.051209 -0.032163 0.002336 0.005757 -0.054752 0.273321 7 8 1 C -0.032163 -0.051209 2 C -0.051209 -0.032163 3 H 0.005757 0.002336 4 H 0.002336 0.005757 5 O 0.273321 -0.054752 6 O -0.054752 0.273321 7 C 4.865098 0.812594 8 C 0.812594 4.865098 Total atomic charges: 1 1 C 0.079459 2 C 0.079459 3 H 0.181459 4 H 0.181459 5 O -0.439936 6 O -0.439936 7 C 0.179017 8 C 0.179017 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.260919 2 C 0.260919 3 H 0.000000 4 H 0.000000 5 O -0.439936 6 O -0.439936 7 C 0.179017 8 C 0.179017 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 378.8800 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 2.1447 Tot= 2.1447 Quadrupole moment (Debye-Ang): XX= -34.1463 YY= -34.6848 ZZ= -28.5134 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 11.6544 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0053 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.1887 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -31.4682 YYYY= -251.5155 ZZZZ= -194.9862 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.4430 XXZZ= -42.9441 YYZZ= -60.5117 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.080988880067D+02 E-N=-1.126041125627D+03 KE= 3.011084829398D+02 Symmetry A1 KE= 1.482242024973D+02 Symmetry A2 KE= 4.259150178331D+00 Symmetry B1 KE= 9.768177934432D+00 Symmetry B2 KE= 1.388569523298D+02 1|1|GINC-UNK|FOpt|RB3LYP|6-31G(d)|C4H2O2|PCUSER|05-Mar-1997|0||#RHF/6- 31G* B3LYP OPT||Dimer deposition tool, using oxygens||0,1|C,1.00776017 55,0.,-0.6703490672|C,1.0077601755,0.,0.6703490672|H,1.9242837272,0.,- 1.2467808888|H,1.9242837272,0.,1.2467808888|O,-0.1374194541,0.,-1.5266 594301|O,-0.1374194541,0.,1.5266594301|C,-1.1452481913,0.,-0.605836774 3|C,-1.1452481913,0.,0.6058367743||Version=486-Windows-G94RevB.2|State =1-A1|HF=-303.807669|RMSD=1.675e-009|RMSF=1.343e-004|Dipole=0.8437654, 0.,0.|PG=C02V [SGV(C4H2O2)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 4 hours 29 minutes 24.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94