Entering Link 1 = C:\G09W\l1.exe PID= 4108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, 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, T. Keith, 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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\Maleic_anhydr ide_optim_freq.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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; --------------------------- Maleic anhydride optim freq --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.85246 -0.27869 0. O 0.57791 -0.27869 0. C 1.0799 1.0607 0. C -0.09665 2.03087 0. C -1.348 1.16351 0. H -2.36474 1.49691 0. H -0.05202 3.09994 0. O 1.89281 1.19792 1.16844 O -1.26624 -0.99221 1.16815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4304 estimate D2E/DX2 ! ! R2 R(1,5) 1.525 estimate D2E/DX2 ! ! R3 R(1,9) 1.43 estimate D2E/DX2 ! ! R4 R(2,3) 1.4304 estimate D2E/DX2 ! ! R5 R(3,4) 1.525 estimate D2E/DX2 ! ! R6 R(3,8) 1.43 estimate D2E/DX2 ! ! R7 R(4,5) 1.5226 estimate D2E/DX2 ! ! R8 R(4,7) 1.07 estimate D2E/DX2 ! ! R9 R(5,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.9629 estimate D2E/DX2 ! ! A2 A(2,1,9) 106.8196 estimate D2E/DX2 ! ! A3 A(5,1,9) 112.2012 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.5455 estimate D2E/DX2 ! ! A5 A(2,3,4) 108.9629 estimate D2E/DX2 ! ! A6 A(2,3,8) 106.8196 estimate D2E/DX2 ! ! A7 A(4,3,8) 112.1817 estimate D2E/DX2 ! ! A8 A(3,4,5) 105.7643 estimate D2E/DX2 ! ! A9 A(3,4,7) 127.1178 estimate D2E/DX2 ! ! A10 A(5,4,7) 127.1178 estimate D2E/DX2 ! ! A11 A(1,5,4) 105.7644 estimate D2E/DX2 ! ! A12 A(1,5,6) 127.1178 estimate D2E/DX2 ! ! A13 A(4,5,6) 127.1178 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(9,1,2,3) -121.4173 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D5 D(9,1,5,4) 118.0794 estimate D2E/DX2 ! ! D6 D(9,1,5,6) -61.9206 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 121.3939 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,7) -180.0 estimate D2E/DX2 ! ! D11 D(8,3,4,5) -118.0675 estimate D2E/DX2 ! ! D12 D(8,3,4,7) 61.9325 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D15 D(7,4,5,1) 180.0 estimate D2E/DX2 ! ! D16 D(7,4,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852459 -0.278689 0.000000 2 8 0 0.577912 -0.278689 0.000000 3 6 0 1.079903 1.060701 0.000000 4 6 0 -0.096652 2.030868 -0.000001 5 6 0 -1.348003 1.163510 -0.000001 6 1 0 -2.364736 1.496909 -0.000002 7 1 0 -0.052021 3.099937 -0.000002 8 8 0 1.892814 1.197922 1.168437 9 8 0 -1.266243 -0.992213 1.168146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430371 0.000000 3 C 2.351167 1.430371 0.000000 4 C 2.430082 2.406053 1.524961 0.000000 5 C 1.524960 2.406052 2.430082 1.522560 0.000000 6 H 2.332322 3.436848 3.472148 2.330089 1.070000 7 H 3.472148 3.436849 2.332324 1.070000 2.330090 8 O 3.328986 2.296648 1.430000 2.452962 3.445189 9 O 1.430000 2.296648 3.329178 3.445509 2.453242 6 7 8 9 6 H 0.000000 7 H 2.813956 0.000000 8 O 4.425085 2.960625 0.000000 9 O 2.960909 4.425449 3.844000 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175578 -0.071621 0.419001 2 8 0 0.000123 -0.843506 0.680650 3 6 0 -1.175589 -0.071961 0.419155 4 6 0 -0.761517 1.318030 -0.051986 5 6 0 0.761043 1.318250 -0.052085 6 1 0 1.406606 2.126401 -0.326017 7 1 0 -1.407350 2.125996 -0.325833 8 8 0 -1.921833 -0.778922 -0.574941 9 8 0 1.922167 -0.778645 -0.574791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8589829 2.6365927 2.0149789 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 174.4261859652 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = 0.126680870409 A.U. after 18 cycles Convg = 0.6644D-08 -V/T = 1.0055 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.50695 -1.30913 -1.27621 -1.21474 -1.00189 Alpha occ. eigenvalues -- -0.84369 -0.82614 -0.66973 -0.62926 -0.62148 Alpha occ. eigenvalues -- -0.56033 -0.56019 -0.54461 -0.48478 -0.45927 Alpha occ. eigenvalues -- -0.44220 -0.44145 -0.39741 Alpha virt. eigenvalues -- -0.09576 -0.07242 -0.03103 0.06487 0.06557 Alpha virt. eigenvalues -- 0.07920 0.08496 0.12082 0.13215 0.15174 Alpha virt. eigenvalues -- 0.15975 0.17380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.740401 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.187106 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.740419 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121006 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.121065 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.798436 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.798437 0.000000 0.000000 8 O 0.000000 6.246550 0.000000 9 O 0.000000 0.000000 6.246581 Mulliken atomic charges: 1 1 C 0.259599 2 O -0.187106 3 C 0.259581 4 C -0.121006 5 C -0.121065 6 H 0.201564 7 H 0.201563 8 O -0.246550 9 O -0.246581 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259599 2 O -0.187106 3 C 0.259581 4 C 0.080557 5 C 0.080500 8 O -0.246550 9 O -0.246581 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 5.2984 Z= 1.7107 Tot= 5.5678 N-N= 1.744261859652D+02 E-N=-2.980312167233D+02 KE=-2.298890620033D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021980175 -0.021207267 0.245084815 2 8 -0.007256538 0.010476570 -0.026362887 3 6 0.027474393 0.013165651 0.245128288 4 6 -0.097226875 -0.119673411 -0.031692163 5 6 0.146186353 0.049019191 -0.031671029 6 1 -0.007486188 0.000253272 0.003293981 7 1 0.002390685 0.007099569 0.003294276 8 8 -0.100702529 -0.024832787 -0.203546843 9 8 0.058600874 0.085699212 -0.203528438 ------------------------------------------------------------------- Cartesian Forces: Max 0.245128288 RMS 0.101279525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.225977314 RMS 0.061899350 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00446 0.00455 0.00523 0.01017 0.05755 Eigenvalues --- 0.06649 0.16000 0.16000 0.17211 0.18025 Eigenvalues --- 0.22724 0.24733 0.29094 0.29431 0.29934 Eigenvalues --- 0.37230 0.37230 0.39326 0.40191 0.40989 Eigenvalues --- 0.40989 RFO step: Lambda=-2.45052852D-01 EMin= 4.46322012D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.04861387 RMS(Int)= 0.00186159 Iteration 2 RMS(Cart)= 0.00221167 RMS(Int)= 0.00053429 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00053427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.04852 0.00000 -0.03665 -0.03661 2.66639 R2 2.88176 -0.04039 0.00000 -0.03610 -0.03611 2.84565 R3 2.70231 -0.22598 0.00000 -0.16856 -0.16856 2.53375 R4 2.70301 -0.04852 0.00000 -0.03665 -0.03662 2.66639 R5 2.88176 -0.04037 0.00000 -0.03608 -0.03609 2.84566 R6 2.70231 -0.22595 0.00000 -0.16854 -0.16854 2.53377 R7 2.87722 -0.15428 0.00000 -0.13736 -0.13739 2.73983 R8 2.02201 0.00719 0.00000 0.00569 0.00569 2.02770 R9 2.02201 0.00719 0.00000 0.00569 0.00569 2.02770 A1 1.90176 0.01726 0.00000 0.02061 0.01995 1.92171 A2 1.86435 0.00016 0.00000 0.01033 0.00876 1.87312 A3 1.95828 0.03933 0.00000 0.05146 0.05054 2.00882 A4 1.92938 -0.04456 0.00000 -0.04892 -0.04857 1.88081 A5 1.90176 0.01726 0.00000 0.02060 0.01995 1.92171 A6 1.86435 0.00017 0.00000 0.01033 0.00877 1.87312 A7 1.95794 0.03937 0.00000 0.05150 0.05058 2.00852 A8 1.84594 0.00502 0.00000 0.00385 0.00397 1.84991 A9 2.21862 -0.00462 0.00000 -0.00448 -0.00454 2.21409 A10 2.21862 -0.00039 0.00000 0.00062 0.00056 2.21919 A11 1.84594 0.00502 0.00000 0.00386 0.00398 1.84992 A12 2.21862 -0.00463 0.00000 -0.00448 -0.00454 2.21408 A13 2.21862 -0.00040 0.00000 0.00062 0.00056 2.21918 D1 0.00000 0.02514 0.00000 0.03521 0.03516 0.03516 D2 -2.11913 -0.03184 0.00000 -0.04415 -0.04422 -2.16336 D3 0.00000 -0.01488 0.00000 -0.02084 -0.02156 -0.02156 D4 3.14159 -0.01493 0.00000 -0.02260 -0.02325 3.11834 D5 2.06087 0.02035 0.00000 0.03651 0.03705 2.09793 D6 -1.08072 0.02030 0.00000 0.03475 0.03536 -1.04536 D7 0.00000 -0.02514 0.00000 -0.03522 -0.03517 -0.03517 D8 2.11872 0.03187 0.00000 0.04418 0.04426 2.16299 D9 0.00000 0.01488 0.00000 0.02085 0.02156 0.02156 D10 -3.14159 0.01493 0.00000 0.02260 0.02325 -3.11834 D11 -2.06067 -0.02035 0.00000 -0.03650 -0.03705 -2.09771 D12 1.08093 -0.02030 0.00000 -0.03475 -0.03536 1.04557 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00005 0.00000 0.00175 0.00170 -3.13989 D15 3.14159 -0.00005 0.00000 -0.00175 -0.00170 3.13989 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.225977 0.000450 NO RMS Force 0.061899 0.000300 NO Maximum Displacement 0.124770 0.001800 NO RMS Displacement 0.048911 0.001200 NO Predicted change in Energy=-1.031458D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829591 -0.248868 0.044564 2 8 0 0.580954 -0.283077 0.034515 3 6 0 1.043948 1.049754 0.044573 4 6 0 -0.121469 2.002845 0.012345 5 6 0 -1.313059 1.176898 0.012343 6 1 0 -2.332704 1.510455 -0.008150 7 1 0 -0.075973 3.074696 -0.008144 8 8 0 1.857149 1.181912 1.102412 9 8 0 -1.238740 -0.964354 1.102121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410995 0.000000 3 C 2.279598 1.410994 0.000000 4 C 2.360654 2.391512 1.505861 0.000000 5 C 1.505851 2.391507 2.360654 1.449854 0.000000 6 H 2.314594 3.421692 3.408343 2.265486 1.073012 7 H 3.408342 3.421698 2.314604 1.073012 2.265489 8 O 3.222537 2.217041 1.340815 2.403561 3.352387 9 O 1.340802 2.217027 3.222686 3.352637 2.403768 6 7 8 9 6 H 0.000000 7 H 2.745848 0.000000 8 O 4.346970 2.924539 0.000000 9 O 2.924746 4.347257 3.767093 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139796 -0.087226 0.369368 2 8 0 0.000107 -0.878768 0.625256 3 6 0 -1.139802 -0.087501 0.369507 4 6 0 -0.725119 1.304437 -0.028190 5 6 0 0.724735 1.304604 -0.028280 6 1 0 1.372621 2.127424 -0.261873 7 1 0 -1.373227 2.127104 -0.261704 8 8 0 -1.883416 -0.739509 -0.535871 9 8 0 1.883677 -0.739274 -0.535742 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1217014 2.8087632 2.0977856 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.1245731923 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = 0.225599307241E-01 A.U. after 15 cycles Convg = 0.2617D-08 -V/T = 1.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032741574 -0.032854219 0.198065831 2 8 0.001682322 -0.002413964 -0.036754313 3 6 0.042181373 0.019149529 0.198109894 4 6 -0.077862916 -0.077435930 -0.034017753 5 6 0.099837062 0.045719102 -0.033997299 6 1 -0.008632410 -0.001186600 0.003484619 7 1 0.004141128 0.007666751 0.003484707 8 8 -0.065266131 -0.014687818 -0.149197125 9 8 0.036661146 0.056043148 -0.149178561 ------------------------------------------------------------------- Cartesian Forces: Max 0.198109894 RMS 0.077987325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.158757803 RMS 0.043504864 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.04D-01 DEPred=-1.03D-01 R= 1.01D+00 SS= 1.41D+00 RLast= 3.21D-01 DXNew= 5.0454D-01 9.6370D-01 Trust test= 1.01D+00 RLast= 3.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00455 0.00520 0.01003 0.05078 Eigenvalues --- 0.05245 0.15933 0.16000 0.17856 0.17943 Eigenvalues --- 0.22716 0.23628 0.28904 0.29026 0.31792 Eigenvalues --- 0.35153 0.37230 0.37315 0.40085 0.40989 Eigenvalues --- 0.57331 RFO step: Lambda=-4.33155334D-02 EMin= 4.46269996D-03 Quartic linear search produced a step of 1.20999. Iteration 1 RMS(Cart)= 0.11345247 RMS(Int)= 0.04197910 Iteration 2 RMS(Cart)= 0.03814325 RMS(Int)= 0.00760547 Iteration 3 RMS(Cart)= 0.00062245 RMS(Int)= 0.00757529 Iteration 4 RMS(Cart)= 0.00000651 RMS(Int)= 0.00757529 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00757529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66639 -0.01333 -0.04430 0.07768 0.03419 2.70059 R2 2.84565 -0.01374 -0.04369 0.07579 0.03179 2.87744 R3 2.53375 -0.15876 -0.20395 -0.09660 -0.30056 2.23319 R4 2.66639 -0.01334 -0.04431 0.07767 0.03417 2.70057 R5 2.84566 -0.01373 -0.04367 0.07579 0.03180 2.87747 R6 2.53377 -0.15874 -0.20393 -0.09662 -0.30054 2.23323 R7 2.73983 -0.09902 -0.16625 0.00140 -0.16586 2.57397 R8 2.02770 0.00777 0.00689 0.01677 0.02366 2.05136 R9 2.02770 0.00777 0.00689 0.01677 0.02366 2.05136 A1 1.92171 0.00241 0.02414 -0.04342 -0.03202 1.88969 A2 1.87312 0.00715 0.01060 0.11090 0.09846 1.97157 A3 2.00882 0.04051 0.06115 0.14662 0.19311 2.20193 A4 1.88081 -0.02349 -0.05877 0.03311 -0.01978 1.86104 A5 1.92171 0.00241 0.02414 -0.04341 -0.03202 1.88970 A6 1.87312 0.00715 0.01061 0.11091 0.09845 1.97157 A7 2.00852 0.04054 0.06121 0.14672 0.19326 2.20179 A8 1.84991 0.00880 0.00481 0.02456 0.03121 1.88111 A9 2.21409 -0.00831 -0.00549 -0.03712 -0.04356 2.17052 A10 2.21919 -0.00049 0.00068 0.01255 0.01224 2.23143 A11 1.84992 0.00880 0.00481 0.02456 0.03122 1.88113 A12 2.21408 -0.00831 -0.00549 -0.03712 -0.04357 2.17052 A13 2.21918 -0.00049 0.00068 0.01254 0.01223 2.23141 D1 0.03516 0.02591 0.04255 0.11353 0.15759 0.19275 D2 -2.16336 -0.03107 -0.05351 -0.11646 -0.16700 -2.33036 D3 -0.02156 -0.01628 -0.02608 -0.06925 -0.09891 -0.12046 D4 3.11834 -0.01690 -0.02813 -0.07987 -0.11279 3.00555 D5 2.09793 0.02397 0.04483 0.14800 0.20074 2.29866 D6 -1.04536 0.02335 0.04278 0.13738 0.18685 -0.85851 D7 -0.03517 -0.02591 -0.04255 -0.11353 -0.15759 -0.19276 D8 2.16299 0.03110 0.05356 0.11655 0.16714 2.33013 D9 0.02156 0.01628 0.02609 0.06926 0.09892 0.12049 D10 -3.11834 0.01690 0.02814 0.07988 0.11280 -3.00554 D11 -2.09771 -0.02396 -0.04483 -0.14801 -0.20074 -2.29846 D12 1.04557 -0.02335 -0.04278 -0.13739 -0.18686 0.85870 D13 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D14 -3.13989 0.00063 0.00205 0.01072 0.01458 -3.12532 D15 3.13989 -0.00063 -0.00206 -0.01073 -0.01459 3.12530 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.158758 0.000450 NO RMS Force 0.043505 0.000300 NO Maximum Displacement 0.304468 0.001800 NO RMS Displacement 0.107787 0.001200 NO Predicted change in Energy=-1.372793D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842837 -0.240697 0.185880 2 8 0 0.583289 -0.286429 0.106078 3 6 0 1.040921 1.065036 0.185933 4 6 0 -0.163234 1.986031 0.043222 5 6 0 -1.282678 1.210067 0.043203 6 1 0 -2.315200 1.530422 -0.055037 7 1 0 -0.100878 3.065309 -0.055000 8 8 0 1.939125 1.203783 0.941294 9 8 0 -1.287995 -1.033264 0.941006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429089 0.000000 3 C 2.292048 1.429078 0.000000 4 C 2.332494 2.392764 1.522690 0.000000 5 C 1.522673 2.392757 2.332492 1.362085 0.000000 6 H 2.315763 3.424638 3.396792 2.201861 1.085532 7 H 3.396794 3.424643 2.315782 1.085531 2.201867 8 O 3.224359 2.180965 1.181775 2.416270 3.344641 9 O 1.181754 2.180956 3.224414 3.344733 2.416321 6 7 8 9 6 H 0.000000 7 H 2.694271 0.000000 8 O 4.381627 2.935898 0.000000 9 O 2.935939 4.381732 3.926663 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146023 -0.123343 0.222585 2 8 0 0.000034 -0.926969 0.511012 3 6 0 -1.146025 -0.123432 0.222674 4 6 0 -0.681103 1.309750 0.002622 5 6 0 0.680982 1.309786 0.002561 6 1 0 1.347042 2.159033 -0.113735 7 1 0 -1.347230 2.158952 -0.113612 8 8 0 -1.963290 -0.696214 -0.410249 9 8 0 1.963373 -0.696137 -0.410176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5677078 2.8015555 2.0246022 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 178.7364088672 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.707567809123E-01 A.U. after 14 cycles Convg = 0.8807D-08 -V/T = 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049920501 0.096366187 -0.002189135 2 8 -0.006411628 0.009256465 -0.026937025 3 6 -0.107731113 -0.012918373 -0.002163708 4 6 -0.010171099 -0.024828336 -0.023551573 5 6 0.026816071 0.000816063 -0.023543263 6 1 -0.003384195 -0.003302235 0.003335747 7 1 0.004279811 0.002009850 0.003335827 8 8 0.095320766 0.016201541 0.035850947 9 8 -0.048639114 -0.083601162 0.035862183 ------------------------------------------------------------------- Cartesian Forces: Max 0.107731113 RMS 0.042296871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.097306241 RMS 0.025419356 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.33D-02 DEPred=-1.37D-01 R= 6.80D-01 SS= 1.41D+00 RLast= 7.86D-01 DXNew= 8.4853D-01 2.3575D+00 Trust test= 6.80D-01 RLast= 7.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00456 0.00521 0.01025 0.02817 Eigenvalues --- 0.03525 0.15906 0.15995 0.19959 0.20034 Eigenvalues --- 0.22695 0.23661 0.28904 0.29672 0.32309 Eigenvalues --- 0.37180 0.37230 0.39914 0.40989 0.46345 Eigenvalues --- 0.93709 RFO step: Lambda=-6.92237324D-02 EMin= 4.47667382D-03 Quartic linear search produced a step of -0.04877. Iteration 1 RMS(Cart)= 0.08068405 RMS(Int)= 0.01635763 Iteration 2 RMS(Cart)= 0.01199141 RMS(Int)= 0.00842762 Iteration 3 RMS(Cart)= 0.00026195 RMS(Int)= 0.00842232 Iteration 4 RMS(Cart)= 0.00000307 RMS(Int)= 0.00842232 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00842232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70059 -0.00736 -0.00167 -0.03179 -0.03227 2.66832 R2 2.87744 -0.01342 -0.00155 -0.04628 -0.04829 2.82914 R3 2.23319 0.09731 0.01466 0.10135 0.11601 2.34920 R4 2.70057 -0.00736 -0.00167 -0.03180 -0.03227 2.66829 R5 2.87747 -0.01343 -0.00155 -0.04629 -0.04830 2.82917 R6 2.23323 0.09727 0.01466 0.10129 0.11595 2.34918 R7 2.57397 -0.02023 0.00809 -0.10285 -0.09628 2.47769 R8 2.05136 0.00194 -0.00115 0.00566 0.00450 2.05586 R9 2.05136 0.00194 -0.00115 0.00566 0.00450 2.05586 A1 1.88969 -0.00599 0.00156 0.01728 0.00487 1.89456 A2 1.97157 0.00594 -0.00480 0.08045 0.05142 2.02299 A3 2.20193 0.02249 -0.00942 0.13893 0.10945 2.31138 A4 1.86104 0.00124 0.00096 -0.06235 -0.05261 1.80843 A5 1.88970 -0.00599 0.00156 0.01729 0.00487 1.89457 A6 1.97157 0.00594 -0.00480 0.08048 0.05143 2.02301 A7 2.20179 0.02251 -0.00943 0.13902 0.10953 2.31132 A8 1.88111 0.00340 -0.00152 -0.00374 -0.00210 1.87901 A9 2.17052 -0.00614 0.00212 -0.01574 -0.01532 2.15521 A10 2.23143 0.00271 -0.00060 0.01907 0.01665 2.24808 A11 1.88113 0.00340 -0.00152 -0.00373 -0.00210 1.87904 A12 2.17052 -0.00614 0.00212 -0.01574 -0.01532 2.15520 A13 2.23141 0.00271 -0.00060 0.01907 0.01665 2.24806 D1 0.19275 0.01696 -0.00769 0.15050 0.14319 0.33594 D2 -2.33036 -0.01862 0.00815 -0.18512 -0.17156 -2.50192 D3 -0.12046 -0.01055 0.00482 -0.09826 -0.09509 -0.21556 D4 3.00555 -0.01218 0.00550 -0.12396 -0.12129 2.88426 D5 2.29866 0.02126 -0.00979 0.25800 0.25429 2.55295 D6 -0.85851 0.01962 -0.00911 0.23231 0.22809 -0.63042 D7 -0.19276 -0.01696 0.00769 -0.15051 -0.14320 -0.33596 D8 2.33013 0.01864 -0.00815 0.18522 0.17165 2.50178 D9 0.12049 0.01055 -0.00483 0.09829 0.09512 0.21561 D10 -3.00554 0.01218 -0.00550 0.12397 0.12131 -2.88423 D11 -2.29846 -0.02126 0.00979 -0.25802 -0.25431 -2.55277 D12 0.85870 -0.01963 0.00911 -0.23234 -0.22813 0.63058 D13 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 D14 -3.12532 0.00181 -0.00071 0.02727 0.02841 -3.09690 D15 3.12530 -0.00181 0.00071 -0.02728 -0.02843 3.09687 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.097306 0.000450 NO RMS Force 0.025419 0.000300 NO Maximum Displacement 0.251745 0.001800 NO RMS Displacement 0.086171 0.001200 NO Predicted change in Energy=-5.168408D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835300 -0.187909 0.276914 2 8 0 0.565604 -0.260906 0.115906 3 6 0 0.988830 1.076508 0.276997 4 6 0 -0.188176 1.977290 0.065684 5 6 0 -1.265744 1.230347 0.065661 6 1 0 -2.300034 1.525748 -0.097258 7 1 0 -0.101833 3.049468 -0.097212 8 8 0 2.072343 1.236279 0.865086 9 8 0 -1.365174 -1.146568 0.864800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412014 0.000000 3 C 2.219504 1.412001 0.000000 4 C 2.269685 2.362250 1.497132 0.000000 5 C 1.497117 2.362244 2.269677 1.311135 0.000000 6 H 2.285185 3.383704 3.340435 2.165729 1.087915 7 H 3.340442 3.383707 2.285203 1.087914 2.165737 8 O 3.290691 2.252354 1.243132 2.509599 3.432483 9 O 1.243143 2.252364 3.290732 3.432550 2.509629 6 7 8 9 6 H 0.000000 7 H 2.674660 0.000000 8 O 4.486377 2.990103 0.000000 9 O 2.990116 4.486449 4.182641 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109750 -0.109024 0.125767 2 8 0 0.000015 -0.905420 0.483575 3 6 0 -1.109755 -0.109073 0.125819 4 6 0 -0.655603 1.311987 0.000358 5 6 0 0.655532 1.311998 0.000305 6 1 0 1.337279 2.159010 -0.036470 7 1 0 -1.337381 2.158974 -0.036358 8 8 0 -2.091293 -0.719396 -0.331853 9 8 0 2.091348 -0.719349 -0.331805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7352172 2.6455094 1.9153176 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.5263110332 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.100581746009 A.U. after 14 cycles Convg = 0.9461D-08 -V/T = 0.9958 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024863397 -0.042667201 0.043880028 2 8 -0.002897764 0.004168997 0.001654846 3 6 0.048646596 0.008320638 0.043887595 4 6 0.045962117 0.032408832 -0.010418935 5 6 -0.046482517 -0.031659284 -0.010421249 6 1 -0.004934316 -0.002645783 0.002986338 7 1 0.004208661 0.003691501 0.002986665 8 8 -0.037834561 -0.005237923 -0.037277771 9 8 0.018195182 0.033620223 -0.037277516 ------------------------------------------------------------------- Cartesian Forces: Max 0.048646596 RMS 0.027940069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062079186 RMS 0.016507228 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.98D-02 DEPred=-5.17D-02 R= 5.77D-01 SS= 1.41D+00 RLast= 6.77D-01 DXNew= 1.4270D+00 2.0314D+00 Trust test= 5.77D-01 RLast= 6.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00457 0.00545 0.01071 0.01232 Eigenvalues --- 0.03303 0.15692 0.15968 0.21649 0.22197 Eigenvalues --- 0.23584 0.23938 0.28663 0.30010 0.35299 Eigenvalues --- 0.37158 0.37230 0.39542 0.40989 0.56998 Eigenvalues --- 1.03765 RFO step: Lambda=-2.79800256D-02 EMin= 4.51168905D-03 Quartic linear search produced a step of -0.08088. Iteration 1 RMS(Cart)= 0.07889684 RMS(Int)= 0.01183559 Iteration 2 RMS(Cart)= 0.00922164 RMS(Int)= 0.00316206 Iteration 3 RMS(Cart)= 0.00015178 RMS(Int)= 0.00315669 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00315669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66832 0.00650 0.00261 -0.00450 -0.00126 2.66706 R2 2.82914 0.00217 0.00391 -0.00973 -0.00605 2.82309 R3 2.34920 -0.05131 -0.00938 -0.05098 -0.06036 2.28884 R4 2.66829 0.00651 0.00261 -0.00448 -0.00125 2.66705 R5 2.82917 0.00216 0.00391 -0.00974 -0.00606 2.82311 R6 2.34918 -0.05128 -0.00938 -0.05094 -0.06032 2.28886 R7 2.47769 0.06208 0.00779 0.14625 0.15325 2.63094 R8 2.05586 0.00352 -0.00036 0.00613 0.00577 2.06163 R9 2.05586 0.00353 -0.00036 0.00613 0.00577 2.06163 A1 1.89456 -0.00524 -0.00039 0.00111 -0.00315 1.89141 A2 2.02299 0.00122 -0.00416 0.03354 0.02064 2.04363 A3 2.31138 0.00691 -0.00885 0.04849 0.03121 2.34259 A4 1.80843 0.01866 0.00426 0.02790 0.03722 1.84565 A5 1.89457 -0.00524 -0.00039 0.00111 -0.00315 1.89141 A6 2.02301 0.00122 -0.00416 0.03356 0.02065 2.04366 A7 2.31132 0.00692 -0.00886 0.04853 0.03124 2.34255 A8 1.87901 -0.00415 0.00017 -0.01880 -0.01685 1.86217 A9 2.15521 -0.00215 0.00124 -0.01051 -0.01035 2.14485 A10 2.24808 0.00621 -0.00135 0.02788 0.02532 2.27339 A11 1.87904 -0.00415 0.00017 -0.01881 -0.01686 1.86218 A12 2.15520 -0.00215 0.00124 -0.01051 -0.01035 2.14485 A13 2.24806 0.00621 -0.00135 0.02788 0.02533 2.27338 D1 0.33594 0.00225 -0.01158 0.02236 0.01172 0.34766 D2 -2.50192 -0.00688 0.01388 -0.21059 -0.19501 -2.69693 D3 -0.21556 0.00147 0.00769 -0.00883 -0.00079 -0.21635 D4 2.88426 -0.00059 0.00981 -0.04155 -0.03153 2.85273 D5 2.55295 0.01064 -0.02057 0.27111 0.25169 2.80464 D6 -0.63042 0.00859 -0.01845 0.23838 0.22095 -0.40947 D7 -0.33596 -0.00225 0.01158 -0.02236 -0.01172 -0.34768 D8 2.50178 0.00689 -0.01388 0.21067 0.19508 2.69686 D9 0.21561 -0.00147 -0.00769 0.00883 0.00080 0.21640 D10 -2.88423 0.00059 -0.00981 0.04157 0.03154 -2.85269 D11 -2.55277 -0.01065 0.02057 -0.27118 -0.25176 -2.80453 D12 0.63058 -0.00859 0.01845 -0.23845 -0.22101 0.40956 D13 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D14 -3.09690 0.00249 -0.00230 0.03634 0.03508 -3.06182 D15 3.09687 -0.00249 0.00230 -0.03636 -0.03510 3.06177 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.062079 0.000450 NO RMS Force 0.016507 0.000300 NO Maximum Displacement 0.237114 0.001800 NO RMS Displacement 0.085467 0.001200 NO Predicted change in Energy=-2.054921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854764 -0.187097 0.352711 2 8 0 0.549058 -0.237057 0.216012 3 6 0 0.994880 1.095014 0.352820 4 6 0 -0.159385 2.006919 0.092230 5 6 0 -1.303607 1.213780 0.092191 6 1 0 -2.341020 1.472934 -0.124200 7 1 0 -0.037997 3.069304 -0.124132 8 8 0 2.130815 1.259565 0.739611 9 8 0 -1.407467 -1.193105 0.739334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411347 0.000000 3 C 2.250553 1.411342 0.000000 4 C 2.316270 2.356405 1.493923 0.000000 5 C 1.493917 2.356402 2.316263 1.392233 0.000000 6 H 2.278619 3.375258 3.390959 2.256438 1.090968 7 H 3.390963 3.375256 2.278627 1.090967 2.256442 8 O 3.340091 2.239640 1.211211 2.494526 3.495212 9 O 1.211202 2.239617 3.340082 3.495226 2.494529 6 7 8 9 6 H 0.000000 7 H 2.802198 0.000000 8 O 4.559497 2.953803 0.000000 9 O 2.953807 4.559512 4.305233 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125280 -0.120521 0.047023 2 8 0 0.000011 -0.912837 0.359919 3 6 0 -1.125273 -0.120541 0.047050 4 6 0 -0.696128 1.309696 0.001616 5 6 0 0.696106 1.309700 0.001573 6 1 0 1.401083 2.141338 0.041521 7 1 0 -1.401115 2.141322 0.041621 8 8 0 -2.152614 -0.703128 -0.221643 9 8 0 2.152618 -0.703118 -0.221616 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0583636 2.5535891 1.8449289 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.2300918265 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.112573891737 A.U. after 14 cycles Convg = 0.2174D-08 -V/T = 0.9953 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217903 0.009736549 -0.001590767 2 8 -0.000506092 0.000735315 0.009703360 3 6 -0.009529427 0.002284107 -0.001584583 4 6 -0.042234617 -0.029801712 -0.005177559 5 6 0.042722670 0.029095579 -0.005176809 6 1 0.001990852 0.000621689 0.003708863 7 1 -0.001281216 -0.001645616 0.003709278 8 8 0.014207439 0.001697513 -0.001799116 9 8 -0.006587511 -0.012723424 -0.001792666 ------------------------------------------------------------------- Cartesian Forces: Max 0.042722670 RMS 0.015082824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047616052 RMS 0.008893764 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.20D-02 DEPred=-2.05D-02 R= 5.84D-01 SS= 1.41D+00 RLast= 5.85D-01 DXNew= 2.4000D+00 1.7554D+00 Trust test= 5.84D-01 RLast= 5.85D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00454 0.00461 0.00567 0.00737 0.01111 Eigenvalues --- 0.04003 0.15504 0.15898 0.21279 0.22464 Eigenvalues --- 0.24825 0.24891 0.28688 0.31061 0.37023 Eigenvalues --- 0.37230 0.39165 0.39580 0.40989 0.64656 Eigenvalues --- 1.05022 RFO step: Lambda=-9.69328711D-03 EMin= 4.54486226D-03 Quartic linear search produced a step of -0.14586. Iteration 1 RMS(Cart)= 0.07620288 RMS(Int)= 0.00567286 Iteration 2 RMS(Cart)= 0.00751566 RMS(Int)= 0.00174490 Iteration 3 RMS(Cart)= 0.00003474 RMS(Int)= 0.00174466 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66706 -0.00069 0.00018 0.00669 0.00613 2.67319 R2 2.82309 0.00101 0.00088 0.00547 0.00663 2.82973 R3 2.28884 0.01300 0.00880 -0.00928 -0.00048 2.28836 R4 2.66705 -0.00070 0.00018 0.00669 0.00613 2.67318 R5 2.82311 0.00101 0.00088 0.00546 0.00662 2.82973 R6 2.28886 0.01298 0.00880 -0.00931 -0.00051 2.28835 R7 2.63094 -0.04762 -0.02235 -0.06113 -0.08257 2.54837 R8 2.06163 -0.00248 -0.00084 -0.00236 -0.00320 2.05843 R9 2.06163 -0.00248 -0.00084 -0.00236 -0.00320 2.05843 A1 1.89141 -0.00467 0.00046 -0.00837 -0.01061 1.88080 A2 2.04363 0.00187 -0.00301 0.00400 0.00397 2.04759 A3 2.34259 0.00291 -0.00455 0.01105 0.00941 2.35200 A4 1.84565 -0.00399 -0.00543 0.03847 0.02608 1.87173 A5 1.89141 -0.00467 0.00046 -0.00837 -0.01061 1.88080 A6 2.04366 0.00186 -0.00301 0.00399 0.00395 2.04761 A7 2.34255 0.00292 -0.00456 0.01107 0.00943 2.35199 A8 1.86217 0.00730 0.00246 0.02415 0.02413 1.88629 A9 2.14485 -0.00282 0.00151 -0.01392 -0.01165 2.13320 A10 2.27339 -0.00443 -0.00369 -0.00720 -0.01013 2.26327 A11 1.86218 0.00730 0.00246 0.02414 0.02411 1.88629 A12 2.14485 -0.00282 0.00151 -0.01391 -0.01164 2.13320 A13 2.27338 -0.00443 -0.00369 -0.00719 -0.01012 2.26327 D1 0.34766 -0.00421 -0.00171 -0.16723 -0.16941 0.17826 D2 -2.69693 -0.00530 0.02844 -0.22600 -0.19803 -2.89496 D3 -0.21635 0.00149 0.00012 0.10541 0.10549 -0.11086 D4 2.85273 0.00208 0.00460 0.14496 0.14961 3.00233 D5 2.80464 0.00262 -0.03671 0.17755 0.14051 2.94515 D6 -0.40947 0.00320 -0.03223 0.21709 0.18462 -0.22485 D7 -0.34768 0.00421 0.00171 0.16725 0.16942 -0.17826 D8 2.69686 0.00530 -0.02845 0.22606 0.19809 2.89495 D9 0.21640 -0.00149 -0.00012 -0.10546 -0.10555 0.11086 D10 -2.85269 -0.00208 -0.00460 -0.14497 -0.14962 -3.00231 D11 -2.80453 -0.00262 0.03672 -0.17765 -0.14060 -2.94513 D12 0.40956 -0.00320 0.03224 -0.21716 -0.18467 0.22489 D13 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D14 -3.06182 -0.00080 -0.00512 -0.04327 -0.04855 -3.11037 D15 3.06177 0.00080 0.00512 0.04329 0.04857 3.11035 D16 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.047616 0.000450 NO RMS Force 0.008894 0.000300 NO Maximum Displacement 0.312645 0.001800 NO RMS Displacement 0.074051 0.001200 NO Predicted change in Energy=-7.378910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866320 -0.194342 0.364444 2 8 0 0.547587 -0.234942 0.381457 3 6 0 1.005720 1.103298 0.364560 4 6 0 -0.171125 1.985505 0.083422 5 6 0 -1.279436 1.217257 0.083353 6 1 0 -2.316020 1.491968 -0.107820 7 1 0 -0.064600 3.052577 -0.107702 8 8 0 2.169690 1.295737 0.637551 9 8 0 -1.454981 -1.216799 0.637314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414593 0.000000 3 C 2.277807 1.414587 0.000000 4 C 2.305212 2.352819 1.497429 0.000000 5 C 1.497427 2.352819 2.305211 1.348539 0.000000 6 H 2.273391 3.379624 3.377597 2.209237 1.089275 7 H 3.377597 3.379620 2.273391 1.089274 2.209237 8 O 3.392975 2.244945 1.210943 2.502449 3.494247 9 O 1.210948 2.244946 3.392976 3.494256 2.502461 6 7 8 9 6 H 0.000000 7 H 2.739414 0.000000 8 O 4.551448 2.938356 0.000000 9 O 2.938372 4.551458 4.410337 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138905 -0.123797 0.031059 2 8 0 0.000003 -0.946652 0.195020 3 6 0 -1.138902 -0.123809 0.031064 4 6 0 -0.674275 1.299480 0.005292 5 6 0 0.674264 1.299485 0.005289 6 1 0 1.369697 2.137800 0.016283 7 1 0 -1.369717 2.137786 0.016312 8 8 0 -2.205165 -0.675660 -0.126814 9 8 0 2.205172 -0.675656 -0.126809 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3164831 2.4953354 1.8033475 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.1088258733 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.119632825613 A.U. after 14 cycles Convg = 0.5765D-08 -V/T = 0.9950 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008921215 0.011737823 0.000158557 2 8 -0.001381093 0.001987530 0.004733521 3 6 -0.014132678 -0.004232294 0.000155594 4 6 0.000117683 -0.000372892 -0.002565356 5 6 0.000305936 -0.000240702 -0.002562801 6 1 -0.001347976 -0.000388360 0.001434650 7 1 0.000836317 0.001126814 0.001435652 8 8 0.011588266 0.000904234 -0.001393113 9 8 -0.004907670 -0.010522153 -0.001396703 ------------------------------------------------------------------- Cartesian Forces: Max 0.014132678 RMS 0.005300700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010968393 RMS 0.002889477 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.06D-03 DEPred=-7.38D-03 R= 9.57D-01 SS= 1.41D+00 RLast= 5.70D-01 DXNew= 2.9523D+00 1.7104D+00 Trust test= 9.57D-01 RLast= 5.70D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00483 0.00512 0.00693 0.00991 Eigenvalues --- 0.03739 0.15519 0.15985 0.21910 0.22644 Eigenvalues --- 0.24907 0.25410 0.28851 0.31073 0.37002 Eigenvalues --- 0.37230 0.39864 0.40989 0.43806 0.62822 Eigenvalues --- 0.96292 RFO step: Lambda=-2.80370780D-03 EMin= 4.56913736D-03 Quartic linear search produced a step of 0.37254. Iteration 1 RMS(Cart)= 0.06884673 RMS(Int)= 0.00562610 Iteration 2 RMS(Cart)= 0.00753209 RMS(Int)= 0.00180564 Iteration 3 RMS(Cart)= 0.00003887 RMS(Int)= 0.00180532 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00180532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67319 -0.00328 0.00229 -0.01419 -0.01266 2.66053 R2 2.82973 0.00004 0.00247 -0.00301 -0.00025 2.82947 R3 2.28836 0.01096 -0.00018 0.01632 0.01614 2.30450 R4 2.67318 -0.00328 0.00228 -0.01418 -0.01265 2.66053 R5 2.82973 0.00004 0.00247 -0.00300 -0.00025 2.82948 R6 2.28835 0.01097 -0.00019 0.01638 0.01619 2.30454 R7 2.54837 0.00044 -0.03076 0.03537 0.00555 2.55392 R8 2.05843 0.00093 -0.00119 0.00404 0.00285 2.06128 R9 2.05843 0.00093 -0.00119 0.00404 0.00285 2.06128 A1 1.88080 0.00125 -0.00395 0.01997 0.01160 1.89240 A2 2.04759 -0.00139 0.00148 -0.01113 -0.00807 2.03952 A3 2.35200 0.00025 0.00351 -0.00620 -0.00112 2.35088 A4 1.87173 -0.00005 0.00972 0.00092 0.00317 1.87490 A5 1.88080 0.00125 -0.00395 0.01996 0.01159 1.89239 A6 2.04761 -0.00139 0.00147 -0.01112 -0.00808 2.03953 A7 2.35199 0.00025 0.00351 -0.00619 -0.00111 2.35087 A8 1.88629 -0.00108 0.00899 -0.01020 -0.00386 1.88244 A9 2.13320 -0.00038 -0.00434 -0.00126 -0.00477 2.12844 A10 2.26327 0.00146 -0.00377 0.01197 0.00903 2.27230 A11 1.88629 -0.00108 0.00898 -0.01020 -0.00386 1.88243 A12 2.13320 -0.00038 -0.00434 -0.00127 -0.00477 2.12844 A13 2.26327 0.00146 -0.00377 0.01197 0.00904 2.27230 D1 0.17826 -0.00126 -0.06311 -0.09585 -0.15911 0.01915 D2 -2.89496 -0.00256 -0.07378 -0.12805 -0.20188 -3.09684 D3 -0.11086 0.00082 0.03930 0.05968 0.09897 -0.01189 D4 3.00233 0.00066 0.05573 0.07682 0.13242 3.13475 D5 2.94515 0.00236 0.05235 0.10006 0.15243 3.09757 D6 -0.22485 0.00220 0.06878 0.11720 0.18588 -0.03897 D7 -0.17826 0.00126 0.06312 0.09582 0.15909 -0.01916 D8 2.89495 0.00256 0.07380 0.12802 0.20187 3.09682 D9 0.11086 -0.00082 -0.03932 -0.05962 -0.09892 0.01193 D10 -3.00231 -0.00066 -0.05574 -0.07687 -0.13247 -3.13478 D11 -2.94513 -0.00236 -0.05238 -0.09999 -0.15239 -3.09752 D12 0.22489 -0.00220 -0.06880 -0.11724 -0.18593 0.03896 D13 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00003 D14 -3.11037 0.00022 -0.01809 -0.01855 -0.03685 3.13596 D15 3.11035 -0.00022 0.01809 0.01859 0.03690 -3.13594 D16 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 Item Value Threshold Converged? Maximum Force 0.010968 0.000450 NO RMS Force 0.002889 0.000300 NO Maximum Displacement 0.306942 0.001800 NO RMS Displacement 0.068602 0.001200 NO Predicted change in Energy=-2.252189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865786 -0.187976 0.381122 2 8 0 0.532442 -0.213114 0.543884 3 6 0 0.999569 1.105029 0.381235 4 6 0 -0.170839 1.987664 0.076281 5 6 0 -1.281566 1.217748 0.076236 6 1 0 -2.324362 1.486462 -0.097479 7 1 0 -0.056529 3.058456 -0.097348 8 8 0 2.195100 1.288936 0.536446 9 8 0 -1.457514 -1.242947 0.536202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407893 0.000000 3 C 2.269672 1.407893 0.000000 4 C 2.304190 2.357262 1.497297 0.000000 5 C 1.497293 2.357262 2.304193 1.351475 0.000000 6 H 2.271618 3.385445 3.379819 2.217895 1.090784 7 H 3.379816 3.385445 2.271621 1.090784 2.217895 8 O 3.402119 2.240679 1.219510 2.509510 3.507715 9 O 1.219490 2.240656 3.402097 3.507693 2.509491 6 7 8 9 6 H 0.000000 7 H 2.759390 0.000000 8 O 4.567977 2.933040 0.000000 9 O 2.933028 4.567956 4.444325 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134838 -0.122747 0.010603 2 8 0 0.000000 -0.955732 0.031596 3 6 0 -1.134834 -0.122740 0.010610 4 6 0 -0.675729 1.302407 0.001926 5 6 0 0.675747 1.302401 0.001899 6 1 0 1.379707 2.135560 -0.007881 7 1 0 -1.379683 2.135571 -0.007866 8 8 0 -2.222172 -0.673819 -0.024208 9 8 0 2.222152 -0.673831 -0.024199 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3766539 2.4809012 1.7865036 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9802280847 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121686785344 A.U. after 13 cycles Convg = 0.8785D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004535720 -0.005222738 0.002511391 2 8 0.000118566 -0.000160998 -0.000304362 3 6 0.006518090 0.002418978 0.002515335 4 6 -0.002612011 -0.002227712 -0.000365236 5 6 0.003004525 0.001665998 -0.000372612 6 1 0.000264171 -0.000405725 0.000024102 7 1 0.000287612 -0.000390236 0.000022375 8 8 -0.005760919 -0.000765534 -0.002018611 9 8 0.002715685 0.005087967 -0.002012380 ------------------------------------------------------------------- Cartesian Forces: Max 0.006518090 RMS 0.002778523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006020000 RMS 0.001543051 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.05D-03 DEPred=-2.25D-03 R= 9.12D-01 SS= 1.41D+00 RLast= 5.54D-01 DXNew= 2.9523D+00 1.6612D+00 Trust test= 9.12D-01 RLast= 5.54D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00491 0.00514 0.00668 0.00923 Eigenvalues --- 0.03479 0.15482 0.16000 0.22045 0.22726 Eigenvalues --- 0.24987 0.25799 0.28902 0.31094 0.36999 Eigenvalues --- 0.37230 0.39951 0.40989 0.45672 0.62725 Eigenvalues --- 1.03478 RFO step: Lambda=-3.57940739D-04 EMin= 4.56243476D-03 Quartic linear search produced a step of 0.07143. Iteration 1 RMS(Cart)= 0.02301395 RMS(Int)= 0.00060092 Iteration 2 RMS(Cart)= 0.00063698 RMS(Int)= 0.00016023 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00016023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66053 0.00083 -0.00090 0.00245 0.00146 2.66199 R2 2.82947 -0.00052 -0.00002 -0.00012 -0.00011 2.82937 R3 2.30450 -0.00598 0.00115 -0.00836 -0.00720 2.29730 R4 2.66053 0.00083 -0.00090 0.00244 0.00145 2.66198 R5 2.82948 -0.00052 -0.00002 -0.00013 -0.00012 2.82936 R6 2.30454 -0.00602 0.00116 -0.00847 -0.00731 2.29723 R7 2.55392 -0.00282 0.00040 -0.00954 -0.00904 2.54488 R8 2.06128 -0.00036 0.00020 -0.00107 -0.00086 2.06042 R9 2.06128 -0.00036 0.00020 -0.00107 -0.00086 2.06042 A1 1.89240 -0.00075 0.00083 -0.00343 -0.00301 1.88939 A2 2.03952 0.00077 -0.00058 0.00454 0.00374 2.04326 A3 2.35088 0.00001 -0.00008 -0.00011 -0.00041 2.35047 A4 1.87490 -0.00010 0.00023 0.00134 0.00122 1.87612 A5 1.89239 -0.00075 0.00083 -0.00342 -0.00299 1.88940 A6 2.03953 0.00077 -0.00058 0.00452 0.00373 2.04325 A7 2.35087 0.00001 -0.00008 -0.00011 -0.00041 2.35047 A8 1.88244 0.00080 -0.00028 0.00291 0.00248 1.88492 A9 2.12844 -0.00073 -0.00034 -0.00383 -0.00442 2.12401 A10 2.27230 -0.00007 0.00065 0.00112 0.00151 2.27382 A11 1.88243 0.00080 -0.00028 0.00291 0.00249 1.88492 A12 2.12844 -0.00073 -0.00034 -0.00383 -0.00442 2.12402 A13 2.27230 -0.00007 0.00065 0.00112 0.00152 2.27382 D1 0.01915 0.00020 -0.01137 -0.01396 -0.02530 -0.00615 D2 -3.09684 -0.00060 -0.01442 -0.04680 -0.06125 3.12509 D3 -0.01189 -0.00013 0.00707 0.00855 0.01560 0.00371 D4 3.13475 -0.00041 0.00946 -0.02741 -0.01791 3.11685 D5 3.09757 0.00089 0.01089 0.04985 0.06069 -3.12492 D6 -0.03897 0.00062 0.01328 0.01389 0.02719 -0.01179 D7 -0.01916 -0.00020 0.01136 0.01408 0.02542 0.00626 D8 3.09682 0.00060 0.01442 0.04679 0.06124 -3.12513 D9 0.01193 0.00013 -0.00707 -0.00889 -0.01594 -0.00401 D10 -3.13478 0.00041 -0.00946 0.02743 0.01793 -3.11685 D11 -3.09752 -0.00090 -0.01089 -0.05002 -0.06086 3.12480 D12 0.03896 -0.00061 -0.01328 -0.01370 -0.02700 0.01196 D13 -0.00003 0.00000 0.00000 0.00020 0.00020 0.00017 D14 3.13596 0.00031 -0.00263 0.04013 0.03755 -3.10968 D15 -3.13594 -0.00031 0.00264 -0.04013 -0.03754 3.10970 D16 0.00005 0.00000 0.00001 -0.00020 -0.00020 -0.00015 Item Value Threshold Converged? Maximum Force 0.006020 0.000450 NO RMS Force 0.001543 0.000300 NO Maximum Displacement 0.071306 0.001800 NO RMS Displacement 0.022989 0.001200 NO Predicted change in Energy=-1.916779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868507 -0.186029 0.396512 2 8 0 0.528137 -0.206888 0.578978 3 6 0 0.998707 1.108260 0.396571 4 6 0 -0.174109 1.988195 0.093386 5 6 0 -1.280887 1.220978 0.093207 6 1 0 -2.319773 1.482358 -0.109798 7 1 0 -0.054296 3.052749 -0.109552 8 8 0 2.196901 1.286248 0.498713 9 8 0 -1.455658 -1.245611 0.498560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408667 0.000000 3 C 2.271931 1.408660 0.000000 4 C 2.302461 2.355279 1.497233 0.000000 5 C 1.497237 2.355280 2.302453 1.346693 0.000000 6 H 2.268488 3.382093 3.377672 2.213826 1.090327 7 H 3.377680 3.382091 2.268483 1.090327 2.213826 8 O 3.402171 2.240686 1.215640 2.505735 3.501958 9 O 1.215679 2.240726 3.402208 3.502005 2.505776 6 7 8 9 6 H 0.000000 7 H 2.756540 0.000000 8 O 4.561698 2.925474 0.000000 9 O 2.925510 4.561745 4.444266 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135964 -0.124032 -0.004887 2 8 0 0.000001 -0.957042 -0.010076 3 6 0 -1.135968 -0.124053 -0.004853 4 6 0 -0.673367 1.299923 -0.004856 5 6 0 0.673326 1.299936 -0.004730 6 1 0 1.378239 2.131323 0.021851 7 1 0 -1.378301 2.131293 0.021715 8 8 0 -2.222112 -0.669821 0.009576 9 8 0 2.222153 -0.669796 0.009550 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4046426 2.4816207 1.7886736 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0719641381 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121748785271 A.U. after 13 cycles Convg = 0.3195D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094738 0.000991027 -0.000142554 2 8 0.000395361 -0.000592988 0.000265084 3 6 -0.001034694 0.000259770 -0.000117636 4 6 0.002012519 0.001470042 -0.001614350 5 6 -0.002090402 -0.001367472 -0.001573823 6 1 -0.000426361 0.000079888 0.001042273 7 1 0.000073663 0.000428240 0.001047181 8 8 0.001931635 0.000342910 0.000547040 9 8 -0.000956460 -0.001611416 0.000546785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090402 RMS 0.001067951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002977483 RMS 0.000778563 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -6.20D-05 DEPred=-1.92D-04 R= 3.23D-01 Trust test= 3.23D-01 RLast= 1.48D-01 DXMaxT set to 1.76D+00 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00491 0.00531 0.00666 0.01336 Eigenvalues --- 0.03855 0.15281 0.15985 0.22044 0.22723 Eigenvalues --- 0.24998 0.25568 0.28904 0.31100 0.36998 Eigenvalues --- 0.37230 0.39952 0.40990 0.44376 0.65607 Eigenvalues --- 1.05575 RFO step: Lambda=-1.61428813D-04 EMin= 4.57181844D-03 Quartic linear search produced a step of -0.40097. Iteration 1 RMS(Cart)= 0.01569241 RMS(Int)= 0.00060287 Iteration 2 RMS(Cart)= 0.00047872 RMS(Int)= 0.00034702 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00034702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66199 0.00094 -0.00059 0.00260 0.00182 2.66381 R2 2.82937 0.00051 0.00004 -0.00029 -0.00018 2.82919 R3 2.29730 0.00191 0.00289 -0.00568 -0.00279 2.29451 R4 2.66198 0.00095 -0.00058 0.00261 0.00183 2.66382 R5 2.82936 0.00052 0.00005 -0.00029 -0.00016 2.82920 R6 2.29723 0.00200 0.00293 -0.00564 -0.00271 2.29452 R7 2.54488 0.00298 0.00362 -0.00148 0.00238 2.54726 R8 2.06042 0.00023 0.00035 -0.00041 -0.00006 2.06036 R9 2.06042 0.00023 0.00035 -0.00041 -0.00006 2.06036 A1 1.88939 -0.00007 0.00120 -0.00251 -0.00106 1.88833 A2 2.04326 0.00001 -0.00150 0.00279 0.00132 2.04458 A3 2.35047 0.00006 0.00016 -0.00051 -0.00032 2.35015 A4 1.87612 0.00051 -0.00049 0.00182 0.00117 1.87730 A5 1.88940 -0.00008 0.00120 -0.00252 -0.00107 1.88833 A6 2.04325 0.00002 -0.00149 0.00279 0.00132 2.04457 A7 2.35047 0.00006 0.00016 -0.00051 -0.00033 2.35014 A8 1.88492 -0.00018 -0.00100 0.00163 0.00047 1.88538 A9 2.12401 -0.00009 0.00177 -0.00282 -0.00208 2.12193 A10 2.27382 0.00029 -0.00061 0.00287 0.00122 2.27504 A11 1.88492 -0.00018 -0.00100 0.00162 0.00047 1.88539 A12 2.12402 -0.00009 0.00177 -0.00284 -0.00207 2.12194 A13 2.27382 0.00029 -0.00061 0.00285 0.00123 2.27505 D1 -0.00615 0.00009 0.01014 0.00472 0.01483 0.00868 D2 3.12509 0.00046 0.02456 -0.01397 0.01057 3.13566 D3 0.00371 -0.00005 -0.00625 -0.00244 -0.00867 -0.00496 D4 3.11685 0.00071 0.00718 0.05150 0.05859 -3.10775 D5 -3.12492 -0.00052 -0.02434 0.02094 -0.00335 -3.12827 D6 -0.01179 0.00025 -0.01090 0.07487 0.06391 0.05212 D7 0.00626 -0.00010 -0.01019 -0.00517 -0.01533 -0.00908 D8 -3.12513 -0.00046 -0.02455 0.01439 -0.01014 -3.13527 D9 -0.00401 0.00007 0.00639 0.00372 0.01008 0.00608 D10 -3.11685 -0.00071 -0.00719 -0.05116 -0.05825 3.10808 D11 3.12480 0.00052 0.02440 -0.02075 0.00360 3.12841 D12 0.01196 -0.00026 0.01083 -0.07563 -0.06473 -0.05277 D13 0.00017 -0.00001 -0.00008 -0.00076 -0.00084 -0.00066 D14 -3.10968 -0.00085 -0.01506 -0.06079 -0.07595 3.09756 D15 3.10970 0.00085 0.01505 0.06032 0.07548 -3.09800 D16 -0.00015 0.00000 0.00008 0.00029 0.00037 0.00022 Item Value Threshold Converged? Maximum Force 0.002977 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.051831 0.001800 NO RMS Displacement 0.015671 0.001200 NO Predicted change in Energy=-1.340938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869271 -0.187159 0.393904 2 8 0 0.528035 -0.206756 0.578854 3 6 0 0.999978 1.108650 0.394361 4 6 0 -0.169922 1.983256 0.065958 5 6 0 -1.277794 1.215404 0.066233 6 1 0 -2.322926 1.484040 -0.089568 7 1 0 -0.054695 3.056175 -0.089954 8 8 0 2.195185 1.289527 0.508636 9 8 0 -1.458075 -1.242880 0.508154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409630 0.000000 3 C 2.274470 1.409631 0.000000 4 C 2.303766 2.355071 1.497147 0.000000 5 C 1.497145 2.355066 2.303759 1.347953 0.000000 6 H 2.267105 3.381355 3.378874 2.215588 1.090294 7 H 3.378885 3.381360 2.267101 1.090294 2.215582 8 O 3.403623 2.241245 1.214205 2.504187 3.501827 9 O 1.214203 2.241246 3.403625 3.501832 2.504187 6 7 8 9 6 H 0.000000 7 H 2.759797 0.000000 8 O 4.561689 2.922552 0.000000 9 O 2.922555 4.561697 4.445153 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137236 -0.124385 -0.004212 2 8 0 0.000001 -0.957304 -0.003270 3 6 0 -1.137234 -0.124385 -0.004455 4 6 0 -0.673979 1.299244 0.006683 5 6 0 0.673973 1.299244 0.006268 6 1 0 1.379891 2.129610 -0.023949 7 1 0 -1.379905 2.129612 -0.023281 8 8 0 -2.222575 -0.668697 0.002954 9 8 0 2.222578 -0.668690 0.003007 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4126300 2.4796951 1.7882490 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0705993396 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121663399743 A.U. after 12 cycles Convg = 0.3154D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002978067 0.003580784 -0.003231962 2 8 0.000052318 -0.000074739 0.001258317 3 6 -0.004373171 -0.001560744 -0.003382489 4 6 -0.000063894 0.001353538 0.003103295 5 6 -0.001229293 0.000509558 0.002966394 6 1 -0.000038071 -0.000192024 -0.001623937 7 1 0.000193981 -0.000032492 -0.001629116 8 8 0.004789338 0.000674934 0.001289073 9 8 -0.002309275 -0.004258815 0.001250425 ------------------------------------------------------------------- Cartesian Forces: Max 0.004789338 RMS 0.002311195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004940434 RMS 0.001242631 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 8.54D-05 DEPred=-1.34D-04 R=-6.37D-01 Trust test=-6.37D-01 RLast= 1.66D-01 DXMaxT set to 8.78D-01 ITU= -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.62279. Iteration 1 RMS(Cart)= 0.00975299 RMS(Int)= 0.00021093 Iteration 2 RMS(Cart)= 0.00018560 RMS(Int)= 0.00008984 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 -0.00003 -0.00113 0.00000 -0.00108 2.66273 R2 2.82919 0.00062 0.00011 0.00000 0.00009 2.82928 R3 2.29451 0.00494 0.00174 0.00000 0.00174 2.29625 R4 2.66382 -0.00003 -0.00114 0.00000 -0.00109 2.66272 R5 2.82920 0.00062 0.00010 0.00000 0.00008 2.82928 R6 2.29452 0.00494 0.00169 0.00000 0.00169 2.29620 R7 2.54726 0.00087 -0.00148 0.00000 -0.00154 2.54572 R8 2.06036 0.00022 0.00004 0.00000 0.00004 2.06040 R9 2.06036 0.00022 0.00004 0.00000 0.00004 2.06040 A1 1.88833 0.00026 0.00066 0.00000 0.00062 1.88895 A2 2.04458 -0.00039 -0.00082 0.00000 -0.00080 2.04378 A3 2.35015 0.00014 0.00020 0.00000 0.00022 2.35037 A4 1.87730 -0.00002 -0.00073 0.00000 -0.00070 1.87660 A5 1.88833 0.00026 0.00067 0.00000 0.00063 1.88896 A6 2.04457 -0.00039 -0.00082 0.00000 -0.00080 2.04377 A7 2.35014 0.00014 0.00020 0.00000 0.00023 2.35037 A8 1.88538 -0.00025 -0.00029 0.00000 -0.00025 1.88513 A9 2.12193 0.00019 0.00130 0.00000 0.00157 2.12350 A10 2.27504 0.00009 -0.00076 0.00000 -0.00049 2.27455 A11 1.88539 -0.00025 -0.00029 0.00000 -0.00026 1.88514 A12 2.12194 0.00019 0.00129 0.00000 0.00156 2.12350 A13 2.27505 0.00009 -0.00077 0.00000 -0.00050 2.27455 D1 0.00868 -0.00080 -0.00924 0.00000 -0.00924 -0.00055 D2 3.13566 -0.00022 -0.00658 0.00000 -0.00658 3.12908 D3 -0.00496 0.00048 0.00540 0.00000 0.00540 0.00044 D4 -3.10775 -0.00046 -0.03649 0.00000 -0.03647 3.13896 D5 -3.12827 -0.00024 0.00209 0.00000 0.00208 -3.12619 D6 0.05212 -0.00118 -0.03980 0.00000 -0.03979 0.01233 D7 -0.00908 0.00082 0.00955 0.00000 0.00955 0.00047 D8 -3.13527 0.00019 0.00632 0.00000 0.00631 -3.12896 D9 0.00608 -0.00053 -0.00628 0.00000 -0.00627 -0.00020 D10 3.10808 0.00044 0.03628 0.00000 0.03627 -3.13884 D11 3.12841 0.00025 -0.00224 0.00000 -0.00224 3.12617 D12 -0.05277 0.00122 0.04031 0.00000 0.04030 -0.01247 D13 -0.00066 0.00003 0.00052 0.00000 0.00052 -0.00014 D14 3.09756 0.00108 0.04730 0.00000 0.04732 -3.13830 D15 -3.09800 -0.00106 -0.04701 0.00000 -0.04703 3.13815 D16 0.00022 -0.00001 -0.00023 0.00000 -0.00023 -0.00001 Item Value Threshold Converged? Maximum Force 0.004940 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.032288 0.001800 NO RMS Displacement 0.009758 0.001200 NO Predicted change in Energy=-4.943451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868802 -0.186506 0.395534 2 8 0 0.528120 -0.206868 0.578932 3 6 0 0.999240 1.108395 0.395744 4 6 0 -0.172536 1.986312 0.083044 5 6 0 -1.279700 1.218874 0.083036 6 1 0 -2.321202 1.482974 -0.102196 7 1 0 -0.054347 3.054257 -0.102188 8 8 0 2.196322 1.287469 0.502474 9 8 0 -1.456579 -1.244648 0.502197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409056 0.000000 3 C 2.272961 1.409053 0.000000 4 C 2.302949 2.355178 1.497190 0.000000 5 C 1.497193 2.355179 2.302946 1.347135 0.000000 6 H 2.268120 3.382032 3.378400 2.214594 1.090315 7 H 3.378404 3.382031 2.268118 1.090315 2.214595 8 O 3.402797 2.240935 1.215099 2.505153 3.501909 9 O 1.215122 2.240960 3.402820 3.501936 2.505179 6 7 8 9 6 H 0.000000 7 H 2.758181 0.000000 8 O 4.562003 2.924494 0.000000 9 O 2.924515 4.562030 4.444694 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136479 -0.124174 -0.004630 2 8 0 0.000000 -0.957151 -0.007503 3 6 0 -1.136482 -0.124186 -0.004700 4 6 0 -0.673580 1.299640 -0.000505 5 6 0 0.673556 1.299648 -0.000583 6 1 0 1.379073 2.130915 0.004575 7 1 0 -1.379108 2.130898 0.004743 8 8 0 -2.222335 -0.669393 0.007074 9 8 0 2.222359 -0.669379 0.007077 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4077792 2.4808074 1.7884521 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0703560376 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121798305796 A.U. after 12 cycles Convg = 0.2366D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001207429 0.001990331 -0.001299735 2 8 0.000261475 -0.000390945 0.000637118 3 6 -0.002325026 -0.000442058 -0.001341411 4 6 0.001253680 0.001468139 0.000160095 5 6 -0.001812834 -0.000667299 0.000133993 6 1 -0.000243753 -0.000030342 0.000042673 7 1 0.000113599 0.000217690 0.000043816 8 8 0.003002385 0.000460361 0.000819234 9 8 -0.001456956 -0.002605877 0.000804218 ------------------------------------------------------------------- Cartesian Forces: Max 0.003002385 RMS 0.001250489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003097673 RMS 0.000830915 Search for a local minimum. Step number 10 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 10 ITU= 0 -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00490 0.00666 0.00880 0.02659 Eigenvalues --- 0.04056 0.15249 0.16000 0.22112 0.22722 Eigenvalues --- 0.24997 0.25804 0.28905 0.31112 0.36998 Eigenvalues --- 0.37230 0.39954 0.40990 0.44409 0.64971 Eigenvalues --- 1.15624 RFO step: Lambda=-5.37086451D-05 EMin= 4.56294307D-03 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.00448977 RMS(Int)= 0.00003247 Iteration 2 RMS(Cart)= 0.00002765 RMS(Int)= 0.00001423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66273 0.00055 0.00000 0.00059 0.00059 2.66332 R2 2.82928 0.00055 0.00000 0.00015 0.00014 2.82943 R3 2.29625 0.00304 0.00000 0.00256 0.00256 2.29881 R4 2.66272 0.00055 0.00000 0.00060 0.00060 2.66332 R5 2.82928 0.00055 0.00000 0.00015 0.00015 2.82943 R6 2.29620 0.00310 0.00000 0.00264 0.00264 2.29885 R7 2.54572 0.00218 0.00000 0.00354 0.00354 2.54925 R8 2.06040 0.00022 0.00000 0.00041 0.00041 2.06080 R9 2.06040 0.00022 0.00000 0.00041 0.00041 2.06080 A1 1.88895 0.00007 0.00000 0.00030 0.00028 1.88923 A2 2.04378 -0.00015 0.00000 -0.00079 -0.00082 2.04296 A3 2.35037 0.00009 0.00000 0.00065 0.00062 2.35099 A4 1.87660 0.00030 0.00000 0.00025 0.00027 1.87688 A5 1.88896 0.00006 0.00000 0.00029 0.00027 1.88923 A6 2.04377 -0.00015 0.00000 -0.00077 -0.00081 2.04296 A7 2.35037 0.00009 0.00000 0.00067 0.00062 2.35099 A8 1.88513 -0.00022 0.00000 -0.00042 -0.00042 1.88472 A9 2.12350 0.00001 0.00000 -0.00007 -0.00007 2.12343 A10 2.27455 0.00021 0.00000 0.00050 0.00049 2.27504 A11 1.88514 -0.00022 0.00000 -0.00042 -0.00042 1.88472 A12 2.12350 0.00001 0.00000 -0.00007 -0.00007 2.12343 A13 2.27455 0.00021 0.00000 0.00050 0.00049 2.27504 D1 -0.00055 -0.00025 0.00000 -0.00084 -0.00083 -0.00139 D2 3.12908 0.00020 0.00000 0.01111 0.01110 3.14019 D3 0.00044 0.00015 0.00000 -0.00021 -0.00021 0.00022 D4 3.13896 0.00027 0.00000 0.00343 0.00342 -3.14080 D5 -3.12619 -0.00041 0.00000 -0.01515 -0.01516 -3.14135 D6 0.01233 -0.00029 0.00000 -0.01152 -0.01152 0.00081 D7 0.00047 0.00025 0.00000 0.00150 0.00150 0.00197 D8 -3.12896 -0.00021 0.00000 -0.01190 -0.01189 -3.14085 D9 -0.00020 -0.00016 0.00000 -0.00166 -0.00166 -0.00186 D10 -3.13884 -0.00027 0.00000 -0.00413 -0.00413 3.14022 D11 3.12617 0.00041 0.00000 0.01509 0.01509 3.14126 D12 -0.01247 0.00030 0.00000 0.01262 0.01263 0.00016 D13 -0.00014 0.00001 0.00000 0.00111 0.00111 0.00097 D14 -3.13830 -0.00013 0.00000 -0.00295 -0.00295 -3.14125 D15 3.13815 0.00013 0.00000 0.00386 0.00386 -3.14117 D16 -0.00001 0.00000 0.00000 -0.00020 -0.00020 -0.00021 Item Value Threshold Converged? Maximum Force 0.003098 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014527 0.001800 NO RMS Displacement 0.004489 0.001200 NO Predicted change in Energy=-2.686253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868726 -0.187265 0.391169 2 8 0 0.528619 -0.207602 0.573732 3 6 0 1.000003 1.107934 0.390740 4 6 0 -0.171853 1.986960 0.081081 5 6 0 -1.280487 1.218358 0.080536 6 1 0 -2.322857 1.482744 -0.100630 7 1 0 -0.053681 3.055893 -0.099682 8 8 0 2.197158 1.288271 0.509747 9 8 0 -1.457662 -1.245035 0.509884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409367 0.000000 3 C 2.273695 1.409370 0.000000 4 C 2.304136 2.355731 1.497272 0.000000 5 C 1.497269 2.355731 2.304139 1.349007 0.000000 6 H 2.268324 3.382743 3.379841 2.216770 1.090530 7 H 3.379838 3.382744 2.268327 1.090530 2.216769 8 O 3.404543 2.241819 1.216497 2.506818 3.504729 9 O 1.216476 2.241797 3.404522 3.504706 2.506797 6 7 8 9 6 H 0.000000 7 H 2.761151 0.000000 8 O 4.565185 2.926118 0.000000 9 O 2.926101 4.565162 4.446948 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136849 -0.123712 -0.000031 2 8 0 0.000000 -0.956712 -0.001079 3 6 0 -1.136846 -0.123703 0.000366 4 6 0 -0.674493 1.300394 -0.000379 5 6 0 0.674513 1.300387 0.000205 6 1 0 1.380590 2.131478 0.000241 7 1 0 -1.380561 2.131493 -0.000782 8 8 0 -2.223484 -0.670586 0.000543 9 8 0 2.223464 -0.670598 0.000483 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4009734 2.4781817 1.7865189 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0166305944 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121823688981 A.U. after 12 cycles Convg = 0.2111D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226771 0.000127138 -0.000008007 2 8 0.000068551 -0.000087371 -0.000078190 3 6 -0.000191246 -0.000121671 0.000228350 4 6 -0.000364028 -0.000138930 -0.000161125 5 6 0.000233802 0.000331388 0.000034003 6 1 0.000019379 -0.000010734 0.000002954 7 1 0.000003103 -0.000021389 0.000005871 8 8 -0.000019908 -0.000050746 -0.000044731 9 8 0.000023577 -0.000027685 0.000020875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364028 RMS 0.000141522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000432185 RMS 0.000099857 Search for a local minimum. Step number 11 out of a maximum of 48 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 7 9 8 10 11 DE= -2.54D-05 DEPred=-2.69D-05 R= 9.45D-01 SS= 1.41D+00 RLast= 3.32D-02 DXNew= 1.4761D+00 9.9684D-02 Trust test= 9.45D-01 RLast= 3.32D-02 DXMaxT set to 8.78D-01 ITU= 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00456 0.00493 0.00667 0.00878 0.02572 Eigenvalues --- 0.04368 0.15242 0.16000 0.21997 0.22724 Eigenvalues --- 0.25000 0.25724 0.28906 0.31210 0.36997 Eigenvalues --- 0.37230 0.39955 0.40995 0.44531 0.68715 Eigenvalues --- 1.15497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-7.08279176D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94949 0.05051 Iteration 1 RMS(Cart)= 0.00239120 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66332 -0.00015 -0.00003 -0.00015 -0.00017 2.66314 R2 2.82943 0.00009 -0.00001 0.00053 0.00052 2.82995 R3 2.29881 0.00001 -0.00013 0.00034 0.00021 2.29901 R4 2.66332 -0.00016 -0.00003 -0.00016 -0.00019 2.66313 R5 2.82943 0.00009 -0.00001 0.00052 0.00051 2.82994 R6 2.29885 -0.00003 -0.00013 0.00024 0.00011 2.29896 R7 2.54925 -0.00043 -0.00018 -0.00038 -0.00056 2.54870 R8 2.06080 -0.00002 -0.00002 -0.00001 -0.00003 2.06077 R9 2.06080 -0.00002 -0.00002 -0.00001 -0.00003 2.06077 A1 1.88923 0.00013 -0.00001 0.00058 0.00056 1.88979 A2 2.04296 -0.00011 0.00004 -0.00045 -0.00041 2.04255 A3 2.35099 -0.00002 -0.00003 -0.00013 -0.00017 2.35082 A4 1.87688 -0.00020 -0.00001 -0.00069 -0.00071 1.87617 A5 1.88923 0.00014 -0.00001 0.00059 0.00057 1.88980 A6 2.04296 -0.00011 0.00004 -0.00045 -0.00041 2.04255 A7 2.35099 -0.00003 -0.00003 -0.00013 -0.00017 2.35082 A8 1.88472 -0.00004 0.00002 -0.00024 -0.00023 1.88449 A9 2.12343 0.00001 0.00000 0.00009 0.00009 2.12352 A10 2.27504 0.00002 -0.00002 0.00015 0.00013 2.27517 A11 1.88472 -0.00004 0.00002 -0.00023 -0.00022 1.88449 A12 2.12343 0.00001 0.00000 0.00009 0.00009 2.12352 A13 2.27504 0.00002 -0.00002 0.00015 0.00013 2.27517 D1 -0.00139 0.00003 0.00004 -0.00071 -0.00066 -0.00205 D2 3.14019 0.00003 -0.00056 0.00515 0.00459 -3.13841 D3 0.00022 0.00001 0.00001 0.00623 0.00624 0.00646 D4 -3.14080 -0.00001 -0.00017 0.00182 0.00165 -3.13915 D5 -3.14135 0.00001 0.00077 -0.00111 -0.00035 3.14149 D6 0.00081 -0.00001 0.00058 -0.00552 -0.00494 -0.00413 D7 0.00197 -0.00006 -0.00008 -0.00452 -0.00459 -0.00263 D8 -3.14085 0.00001 0.00060 0.00062 0.00122 -3.13963 D9 -0.00186 0.00007 0.00008 0.00859 0.00868 0.00682 D10 3.14022 0.00004 0.00021 0.00317 0.00338 -3.13958 D11 3.14126 -0.00002 -0.00076 0.00216 0.00140 -3.14052 D12 0.00016 -0.00005 -0.00064 -0.00326 -0.00390 -0.00374 D13 0.00097 -0.00005 -0.00006 -0.00879 -0.00884 -0.00787 D14 -3.14125 -0.00002 0.00015 -0.00387 -0.00372 3.13821 D15 -3.14117 -0.00002 -0.00020 -0.00273 -0.00292 3.13909 D16 -0.00021 0.00001 0.00001 0.00219 0.00220 0.00199 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.006851 0.001800 NO RMS Displacement 0.002391 0.001200 NO Predicted change in Energy=-1.407973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868068 -0.187554 0.388781 2 8 0 0.529045 -0.208201 0.572365 3 6 0 0.999426 1.108115 0.393208 4 6 0 -0.171825 1.986667 0.078645 5 6 0 -1.280773 1.219044 0.082511 6 1 0 -2.323368 1.483595 -0.097005 7 1 0 -0.053363 3.055348 -0.103303 8 8 0 2.196639 1.288407 0.512294 9 8 0 -1.457198 -1.245162 0.509082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409275 0.000000 3 C 2.272952 1.409270 0.000000 4 C 2.303948 2.356358 1.497542 0.000000 5 C 1.497546 2.356359 2.303941 1.348712 0.000000 6 H 2.268617 3.383266 3.379683 2.216545 1.090512 7 H 3.379690 3.383264 2.268613 1.090512 2.216545 8 O 3.403843 2.241498 1.216555 2.507038 3.504557 9 O 1.216586 2.241530 3.403872 3.504594 2.507070 6 7 8 9 6 H 0.000000 7 H 2.761045 0.000000 8 O 4.565064 2.926353 0.000000 9 O 2.926381 4.565102 4.446292 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136474 -0.123708 0.001706 2 8 0 0.000001 -0.957066 0.000422 3 6 0 -1.136477 -0.123725 -0.001416 4 6 0 -0.674368 1.300730 0.002478 5 6 0 0.674335 1.300741 -0.002322 6 1 0 1.380492 2.131739 -0.004412 7 1 0 -1.380542 2.131715 0.003758 8 8 0 -2.223130 -0.670707 -0.000602 9 8 0 2.223162 -0.670688 -0.000073 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3977974 2.4790568 1.7867287 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0180094312 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121817857750 A.U. after 11 cycles Convg = 0.5000D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216449 0.000044403 0.000952479 2 8 -0.000107494 0.000137034 -0.000039965 3 6 0.000214528 -0.000126767 -0.000911066 4 6 -0.000071980 0.000053416 0.000838417 5 6 0.000176901 -0.000212697 -0.000762222 6 1 0.000002452 -0.000035308 0.000011159 7 1 0.000036412 -0.000021182 -0.000024791 8 8 -0.000132143 0.000048534 0.000214392 9 8 0.000097773 0.000112568 -0.000278404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952479 RMS 0.000355792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000396833 RMS 0.000143197 Search for a local minimum. Step number 12 out of a maximum of 48 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 7 9 8 10 11 12 DE= 5.83D-06 DEPred=-1.41D-06 R=-4.14D+00 Trust test=-4.14D+00 RLast= 1.79D-02 DXMaxT set to 4.39D-01 ITU= -1 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00456 0.00598 0.00807 0.01715 0.04119 Eigenvalues --- 0.05107 0.15054 0.16000 0.20978 0.22724 Eigenvalues --- 0.24755 0.25000 0.28905 0.31019 0.36992 Eigenvalues --- 0.37230 0.39954 0.41011 0.44771 0.68717 Eigenvalues --- 1.00493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.06328826D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.16047 0.82534 0.01419 Iteration 1 RMS(Cart)= 0.00211410 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66314 -0.00005 0.00014 -0.00015 -0.00001 2.66313 R2 2.82995 -0.00013 -0.00044 0.00047 0.00003 2.82998 R3 2.29901 -0.00017 -0.00021 0.00021 0.00000 2.29901 R4 2.66313 -0.00004 0.00015 -0.00016 -0.00001 2.66313 R5 2.82994 -0.00012 -0.00043 0.00046 0.00003 2.82998 R6 2.29896 -0.00010 -0.00013 0.00013 0.00000 2.29896 R7 2.54870 0.00000 0.00042 -0.00047 -0.00006 2.54864 R8 2.06077 -0.00001 0.00002 -0.00003 -0.00001 2.06076 R9 2.06077 -0.00001 0.00002 -0.00003 -0.00001 2.06076 A1 1.88979 -0.00006 -0.00047 0.00051 0.00003 1.88982 A2 2.04255 0.00005 0.00035 -0.00037 -0.00002 2.04254 A3 2.35082 0.00001 0.00013 -0.00013 0.00000 2.35082 A4 1.87617 0.00008 0.00059 -0.00063 -0.00004 1.87613 A5 1.88980 -0.00007 -0.00048 0.00051 0.00003 1.88983 A6 2.04255 0.00006 0.00036 -0.00038 -0.00002 2.04253 A7 2.35082 0.00001 0.00013 -0.00013 0.00000 2.35082 A8 1.88449 0.00003 0.00020 -0.00019 0.00000 1.88449 A9 2.12352 -0.00005 -0.00007 0.00001 -0.00007 2.12345 A10 2.27517 0.00002 -0.00011 0.00019 0.00007 2.27524 A11 1.88449 0.00002 0.00019 -0.00019 0.00000 1.88450 A12 2.12352 -0.00005 -0.00007 0.00001 -0.00007 2.12345 A13 2.27517 0.00002 -0.00011 0.00019 0.00007 2.27524 D1 -0.00205 0.00012 0.00057 0.00196 0.00253 0.00047 D2 -3.13841 -0.00018 -0.00401 0.00141 -0.00260 -3.14101 D3 0.00646 -0.00033 -0.00523 -0.00172 -0.00696 -0.00049 D4 -3.13915 -0.00013 -0.00144 -0.00075 -0.00219 -3.14134 D5 3.14149 0.00004 0.00051 -0.00104 -0.00053 3.14096 D6 -0.00413 0.00024 0.00431 -0.00007 0.00424 0.00011 D7 -0.00263 0.00012 0.00383 -0.00150 0.00233 -0.00029 D8 -3.13963 -0.00016 -0.00085 -0.00179 -0.00264 3.14091 D9 0.00682 -0.00034 -0.00726 0.00043 -0.00684 -0.00002 D10 -3.13958 -0.00011 -0.00278 0.00045 -0.00233 3.14127 D11 -3.14052 0.00001 -0.00139 0.00079 -0.00060 -3.14112 D12 -0.00374 0.00024 0.00309 0.00081 0.00390 0.00016 D13 -0.00787 0.00040 0.00741 0.00077 0.00817 0.00030 D14 3.13821 0.00017 0.00316 -0.00031 0.00285 3.14106 D15 3.13909 0.00015 0.00240 0.00075 0.00314 -3.14095 D16 0.00199 -0.00008 -0.00184 -0.00033 -0.00218 -0.00018 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.006356 0.001800 NO RMS Displacement 0.002114 0.001200 NO Predicted change in Energy=-6.461021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868339 -0.187132 0.391013 2 8 0 0.529056 -0.208218 0.572347 3 6 0 0.999691 1.107704 0.391010 4 6 0 -0.172107 1.987050 0.080646 5 6 0 -1.280511 1.218687 0.080399 6 1 0 -2.322975 1.482941 -0.100297 7 1 0 -0.053737 3.055970 -0.099939 8 8 0 2.196823 1.288115 0.510748 9 8 0 -1.457385 -1.244860 0.510652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409270 0.000000 3 C 2.272913 1.409265 0.000000 4 C 2.303939 2.356396 1.497560 0.000000 5 C 1.497563 2.356397 2.303935 1.348682 0.000000 6 H 2.268589 3.383275 3.379688 2.216552 1.090510 7 H 3.379692 3.383273 2.268586 1.090510 2.216552 8 O 3.403808 2.241484 1.216557 2.507055 3.504550 9 O 1.216584 2.241513 3.403835 3.504581 2.507083 6 7 8 9 6 H 0.000000 7 H 2.761134 0.000000 8 O 4.565074 2.926306 0.000000 9 O 2.926329 4.565105 4.446257 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136454 -0.123712 0.000085 2 8 0 0.000000 -0.957086 0.000452 3 6 0 -1.136459 -0.123725 0.000160 4 6 0 -0.674354 1.300755 -0.000002 5 6 0 0.674328 1.300764 0.000209 6 1 0 1.380547 2.131706 -0.000256 7 1 0 -1.380586 2.131687 -0.000535 8 8 0 -2.223114 -0.670708 -0.000326 9 8 0 2.223142 -0.670692 -0.000367 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3976570 2.4791037 1.7867392 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0181848887 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121824092523 A.U. after 10 cycles Convg = 0.7839D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099981 -0.000133917 -0.000021029 2 8 -0.000115388 0.000150882 -0.000035072 3 6 0.000103332 0.000053558 0.000032808 4 6 0.000071550 -0.000090234 0.000020604 5 6 0.000049593 -0.000090775 0.000087159 6 1 0.000004860 -0.000035207 -0.000015983 7 1 0.000030288 -0.000015821 -0.000010366 8 8 -0.000104331 0.000005948 -0.000033068 9 8 0.000060076 0.000155566 -0.000025053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155566 RMS 0.000075897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000166804 RMS 0.000055620 Search for a local minimum. Step number 13 out of a maximum of 48 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 7 9 8 10 11 12 13 DE= -6.23D-06 DEPred=-6.46D-06 R= 9.65D-01 SS= 1.41D+00 RLast= 1.59D-02 DXNew= 7.3807D-01 4.7846D-02 Trust test= 9.65D-01 RLast= 1.59D-02 DXMaxT set to 4.39D-01 ITU= 1 -1 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00456 0.00599 0.00844 0.02546 0.04459 Eigenvalues --- 0.05390 0.13401 0.16000 0.22693 0.22728 Eigenvalues --- 0.25000 0.28852 0.28983 0.34986 0.37230 Eigenvalues --- 0.37237 0.39961 0.41385 0.42723 0.71264 Eigenvalues --- 1.15052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.74166585D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60654 0.05778 0.30229 0.03340 Iteration 1 RMS(Cart)= 0.00027811 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66313 -0.00005 0.00004 -0.00013 -0.00009 2.66304 R2 2.82998 -0.00014 -0.00019 -0.00011 -0.00031 2.82968 R3 2.29901 -0.00017 -0.00015 -0.00001 -0.00016 2.29885 R4 2.66313 -0.00004 0.00005 -0.00012 -0.00008 2.66305 R5 2.82998 -0.00013 -0.00019 -0.00011 -0.00029 2.82968 R6 2.29896 -0.00011 -0.00013 0.00006 -0.00006 2.29890 R7 2.54864 0.00003 0.00009 -0.00007 0.00002 2.54866 R8 2.06076 -0.00001 0.00000 -0.00001 -0.00001 2.06075 R9 2.06076 -0.00001 0.00000 -0.00001 -0.00001 2.06075 A1 1.88982 -0.00007 -0.00021 -0.00002 -0.00023 1.88959 A2 2.04254 0.00006 0.00017 0.00000 0.00017 2.04271 A3 2.35082 0.00001 0.00004 0.00002 0.00006 2.35088 A4 1.87613 0.00010 0.00024 0.00005 0.00029 1.87642 A5 1.88983 -0.00008 -0.00021 -0.00003 -0.00024 1.88959 A6 2.04253 0.00007 0.00017 0.00001 0.00018 2.04272 A7 2.35082 0.00001 0.00004 0.00002 0.00006 2.35088 A8 1.88449 0.00003 0.00009 0.00000 0.00009 1.88459 A9 2.12345 -0.00004 0.00000 -0.00017 -0.00017 2.12328 A10 2.27524 0.00002 -0.00009 0.00016 0.00007 2.27532 A11 1.88450 0.00002 0.00009 0.00000 0.00009 1.88459 A12 2.12345 -0.00004 0.00000 -0.00016 -0.00017 2.12328 A13 2.27524 0.00002 -0.00009 0.00016 0.00008 2.27532 D1 0.00047 -0.00001 -0.00074 0.00030 -0.00044 0.00003 D2 -3.14101 -0.00001 -0.00089 0.00032 -0.00056 -3.14157 D3 -0.00049 0.00002 0.00065 -0.00015 0.00050 0.00001 D4 -3.14134 -0.00001 0.00019 -0.00047 -0.00027 3.14157 D5 3.14096 0.00001 0.00083 -0.00018 0.00065 -3.14157 D6 0.00011 -0.00001 0.00037 -0.00050 -0.00012 -0.00001 D7 -0.00029 0.00000 0.00057 -0.00033 0.00024 -0.00005 D8 3.14091 0.00002 0.00103 -0.00048 0.00055 3.14146 D9 -0.00002 0.00001 -0.00017 0.00024 0.00007 0.00006 D10 3.14127 0.00002 -0.00008 0.00031 0.00023 3.14150 D11 -3.14112 -0.00001 -0.00074 0.00042 -0.00031 -3.14144 D12 0.00016 0.00000 -0.00065 0.00049 -0.00016 0.00000 D13 0.00030 -0.00001 -0.00029 -0.00006 -0.00034 -0.00004 D14 3.14106 0.00001 0.00022 0.00030 0.00052 3.14159 D15 -3.14095 -0.00002 -0.00039 -0.00013 -0.00051 -3.14146 D16 -0.00018 0.00000 0.00012 0.00023 0.00035 0.00017 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.525736D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4093 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4976 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.2166 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.4093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4976 -DE/DX = -0.0001 ! ! R6 R(3,8) 1.2166 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.3487 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.279 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 117.0288 -DE/DX = 0.0001 ! ! A3 A(5,1,9) 134.6922 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.4945 -DE/DX = 0.0001 ! ! A5 A(2,3,4) 108.2793 -DE/DX = -0.0001 ! ! A6 A(2,3,8) 117.0285 -DE/DX = 0.0001 ! ! A7 A(4,3,8) 134.6922 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.9736 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.6647 -DE/DX = 0.0 ! ! A10 A(5,4,7) 130.3618 -DE/DX = 0.0 ! ! A11 A(1,5,4) 107.9736 -DE/DX = 0.0 ! ! A12 A(1,5,6) 121.6647 -DE/DX = 0.0 ! ! A13 A(4,5,6) 130.3617 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0271 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -179.9666 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.0283 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 180.0143 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) -180.0362 -DE/DX = 0.0 ! ! D6 D(9,1,5,6) 0.0064 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0168 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 179.9609 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.001 -DE/DX = 0.0 ! ! D10 D(2,3,4,7) 179.9814 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -179.9731 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) 0.0093 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0173 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 179.9698 -DE/DX = 0.0 ! ! D15 D(7,4,5,1) -179.963 -DE/DX = 0.0 ! ! D16 D(7,4,5,6) -0.0106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868339 -0.187132 0.391013 2 8 0 0.529056 -0.208218 0.572347 3 6 0 0.999691 1.107704 0.391010 4 6 0 -0.172107 1.987050 0.080646 5 6 0 -1.280511 1.218687 0.080399 6 1 0 -2.322975 1.482941 -0.100297 7 1 0 -0.053737 3.055970 -0.099939 8 8 0 2.196823 1.288115 0.510748 9 8 0 -1.457385 -1.244860 0.510652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409270 0.000000 3 C 2.272913 1.409265 0.000000 4 C 2.303939 2.356396 1.497560 0.000000 5 C 1.497563 2.356397 2.303935 1.348682 0.000000 6 H 2.268589 3.383275 3.379688 2.216552 1.090510 7 H 3.379692 3.383273 2.268586 1.090510 2.216552 8 O 3.403808 2.241484 1.216557 2.507055 3.504550 9 O 1.216584 2.241513 3.403835 3.504581 2.507083 6 7 8 9 6 H 0.000000 7 H 2.761134 0.000000 8 O 4.565074 2.926306 0.000000 9 O 2.926329 4.565105 4.446257 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136454 -0.123712 0.000085 2 8 0 0.000000 -0.957086 0.000452 3 6 0 -1.136459 -0.123725 0.000160 4 6 0 -0.674354 1.300755 -0.000002 5 6 0 0.674328 1.300764 0.000209 6 1 0 1.380547 2.131706 -0.000256 7 1 0 -1.380586 2.131687 -0.000535 8 8 0 -2.223114 -0.670708 -0.000326 9 8 0 2.223142 -0.670692 -0.000367 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3976570 2.4791037 1.7867392 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56140 -1.46436 -1.39460 -1.28151 -0.99097 Alpha occ. eigenvalues -- -0.85096 -0.84157 -0.69440 -0.65602 -0.65400 Alpha occ. eigenvalues -- -0.61328 -0.57425 -0.56928 -0.56429 -0.47707 Alpha occ. eigenvalues -- -0.45213 -0.44338 -0.44186 Alpha virt. eigenvalues -- -0.05949 0.03454 0.03502 0.04414 0.06280 Alpha virt. eigenvalues -- 0.08133 0.11909 0.12555 0.13332 0.17663 Alpha virt. eigenvalues -- 0.20774 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687762 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.252105 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687756 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153077 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153069 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809163 0.000000 0.000000 8 O 0.000000 6.223947 0.000000 9 O 0.000000 0.000000 6.223957 Mulliken atomic charges: 1 1 C 0.312238 2 O -0.252105 3 C 0.312244 4 C -0.153077 5 C -0.153069 6 H 0.190837 7 H 0.190837 8 O -0.223947 9 O -0.223957 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312238 2 O -0.252105 3 C 0.312244 4 C 0.037760 5 C 0.037768 8 O -0.223947 9 O -0.223957 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 4.5785 Z= -0.0001 Tot= 4.5785 N-N= 1.770181848887D+02 E-N=-3.014715985091D+02 KE=-2.375777298523D+01 1|1|UNPC-CHWS-274|FOpt|RAM1|ZDO|C4H2O3|CIF110|14-Mar-2013|0||# opt fre q am1 geom=connectivity||Maleic anhydride optim freq||0,1|C,-0.8683391 06,-0.1871316389,0.3910133621|O,0.5290563654,-0.208217752,0.5723468452 |C,0.9996905422,1.1077037973,0.3910097354|C,-0.1721068452,1.9870503334 ,0.0806464887|C,-1.2805112699,1.2186871929,0.0803986163|H,-2.322974972 5,1.4829409206,-0.1002972615|H,-0.0537373772,3.0559698661,-0.099939225 4|O,2.1968227113,1.2881153635,0.5107476349|O,-1.4573850781,-1.24485973 3,0.5106520543||Version=EM64W-G09RevC.01|State=1-A|HF=-0.1218241|RMSD= 7.839e-009|RMSF=7.590e-005|Dipole=-1.0014643,1.4448872,-0.3926245|PG=C 01 [X(C4H2O3)]||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 18:39:27 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\Maleic_anhydride_optim_freq.chk --------------------------- Maleic anhydride optim freq --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.868339106,-0.1871316389,0.3910133621 O,0,0.5290563654,-0.208217752,0.5723468452 C,0,0.9996905422,1.1077037973,0.3910097354 C,0,-0.1721068452,1.9870503334,0.0806464887 C,0,-1.2805112699,1.2186871929,0.0803986163 H,0,-2.3229749725,1.4829409206,-0.1002972615 H,0,-0.0537373772,3.0559698661,-0.0999392254 O,0,2.1968227113,1.2881153635,0.5107476349 O,0,-1.4573850781,-1.244859733,0.5106520543 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4093 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4976 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2166 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4093 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4976 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2166 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3487 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.279 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 117.0288 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.6922 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.4945 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 108.2793 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 117.0285 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.6922 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 107.9736 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.6647 calculate D2E/DX2 analytically ! ! A10 A(5,4,7) 130.3618 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 107.9736 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 121.6647 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 130.3617 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0271 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -179.9666 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -0.0283 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) -179.9857 calculate D2E/DX2 analytically ! ! D5 D(9,1,5,4) 179.9638 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,6) 0.0064 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.0168 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 179.9609 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -0.001 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,7) 179.9814 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) -179.9731 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,7) 0.0093 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,1) 0.0173 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 179.9698 calculate D2E/DX2 analytically ! ! D15 D(7,4,5,1) -179.963 calculate D2E/DX2 analytically ! ! D16 D(7,4,5,6) -0.0106 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868339 -0.187132 0.391013 2 8 0 0.529056 -0.208218 0.572347 3 6 0 0.999691 1.107704 0.391010 4 6 0 -0.172107 1.987050 0.080646 5 6 0 -1.280511 1.218687 0.080399 6 1 0 -2.322975 1.482941 -0.100297 7 1 0 -0.053737 3.055970 -0.099939 8 8 0 2.196823 1.288115 0.510748 9 8 0 -1.457385 -1.244860 0.510652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409270 0.000000 3 C 2.272913 1.409265 0.000000 4 C 2.303939 2.356396 1.497560 0.000000 5 C 1.497563 2.356397 2.303935 1.348682 0.000000 6 H 2.268589 3.383275 3.379688 2.216552 1.090510 7 H 3.379692 3.383273 2.268586 1.090510 2.216552 8 O 3.403808 2.241484 1.216557 2.507055 3.504550 9 O 1.216584 2.241513 3.403835 3.504581 2.507083 6 7 8 9 6 H 0.000000 7 H 2.761134 0.000000 8 O 4.565074 2.926306 0.000000 9 O 2.926329 4.565105 4.446257 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136454 -0.123712 0.000085 2 8 0 0.000000 -0.957086 0.000452 3 6 0 -1.136459 -0.123725 0.000160 4 6 0 -0.674354 1.300755 -0.000002 5 6 0 0.674328 1.300764 0.000209 6 1 0 1.380547 2.131706 -0.000256 7 1 0 -1.380586 2.131687 -0.000535 8 8 0 -2.223114 -0.670708 -0.000326 9 8 0 2.223142 -0.670692 -0.000367 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3976570 2.4791037 1.7867392 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0181848887 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\Maleic_anhydride_optim_freq.chk 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121824092523 A.U. after 2 cycles Convg = 0.1143D-08 -V/T = 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803305. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 30 RMS=4.16D-01 Max=4.35D+00 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.01D-02 Max=2.26D-01 LinEq1: Iter= 2 NonCon= 30 RMS=6.66D-03 Max=6.14D-02 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.64D-03 LinEq1: Iter= 4 NonCon= 30 RMS=1.83D-04 Max=8.33D-04 LinEq1: Iter= 5 NonCon= 30 RMS=1.85D-05 Max=9.00D-05 LinEq1: Iter= 6 NonCon= 30 RMS=2.01D-06 Max=1.04D-05 LinEq1: Iter= 7 NonCon= 28 RMS=2.67D-07 Max=1.21D-06 LinEq1: Iter= 8 NonCon= 9 RMS=3.14D-08 Max=1.95D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.57D-09 Max=2.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56140 -1.46436 -1.39460 -1.28151 -0.99097 Alpha occ. eigenvalues -- -0.85096 -0.84157 -0.69440 -0.65602 -0.65400 Alpha occ. eigenvalues -- -0.61328 -0.57425 -0.56928 -0.56429 -0.47707 Alpha occ. eigenvalues -- -0.45213 -0.44338 -0.44186 Alpha virt. eigenvalues -- -0.05949 0.03454 0.03502 0.04414 0.06280 Alpha virt. eigenvalues -- 0.08133 0.11909 0.12555 0.13332 0.17663 Alpha virt. eigenvalues -- 0.20774 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687762 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.252105 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687756 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153077 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153069 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809163 0.000000 0.000000 8 O 0.000000 6.223947 0.000000 9 O 0.000000 0.000000 6.223957 Mulliken atomic charges: 1 1 C 0.312238 2 O -0.252105 3 C 0.312244 4 C -0.153077 5 C -0.153069 6 H 0.190837 7 H 0.190837 8 O -0.223947 9 O -0.223957 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312238 2 O -0.252105 3 C 0.312244 4 C 0.037760 5 C 0.037768 8 O -0.223947 9 O -0.223957 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.146721 2 O -0.868934 3 C 1.146752 4 C -0.227366 5 C -0.227353 6 H 0.204174 7 H 0.204176 8 O -0.689086 9 O -0.689078 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.146721 2 O -0.868934 3 C 1.146752 4 C -0.023190 5 C -0.023178 6 H 0.000000 7 H 0.000000 8 O -0.689086 9 O -0.689078 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 4.5785 Z= -0.0001 Tot= 4.5785 N-N= 1.770181848887D+02 E-N=-3.014715985230D+02 KE=-2.375777298471D+01 Exact polarizability: 78.553 0.000 37.663 0.005 -0.001 8.028 Approx polarizability: 71.436 0.000 28.191 0.004 0.001 6.097 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0180 -0.0104 -0.0008 2.8733 6.4107 11.3007 Low frequencies --- 155.8845 265.8974 382.8494 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 155.8845 265.8973 382.8494 Red. masses -- 15.8572 3.6760 13.5036 Frc consts -- 0.2270 0.1531 1.1662 IR Inten -- 1.0503 0.0000 23.8302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.14 0.01 0.19 0.00 2 8 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.30 0.00 3 6 0.00 0.00 0.11 0.00 0.00 0.14 -0.01 0.19 0.00 4 6 0.00 0.00 0.04 0.00 0.00 0.27 -0.02 0.21 0.00 5 6 0.00 0.00 0.04 0.00 0.00 -0.27 0.02 0.21 0.00 6 1 0.00 0.00 -0.03 0.00 0.00 -0.62 -0.03 0.25 0.00 7 1 0.00 0.00 -0.03 0.00 0.00 0.62 0.03 0.25 0.00 8 8 0.00 0.00 -0.47 0.00 0.00 -0.14 0.31 -0.47 0.00 9 8 0.00 0.00 -0.47 0.00 0.00 0.14 -0.31 -0.47 0.00 4 5 6 A A A Frequencies -- 522.2802 598.1263 696.9306 Red. masses -- 6.3619 3.2323 11.6615 Frc consts -- 1.0224 0.6813 3.3372 IR Inten -- 12.1149 3.2948 0.0825 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.23 0.00 0.00 0.00 0.28 -0.38 -0.02 0.00 2 8 0.21 0.00 0.00 0.00 0.00 -0.16 0.00 -0.40 0.00 3 6 0.15 -0.23 0.00 0.00 0.00 0.28 0.38 -0.02 0.00 4 6 -0.14 -0.16 0.00 0.00 0.00 -0.02 0.03 0.12 0.00 5 6 -0.14 0.16 0.00 0.00 0.00 -0.02 -0.03 0.12 0.00 6 1 -0.39 0.37 0.00 0.00 0.00 -0.64 0.28 -0.15 0.00 7 1 -0.39 -0.37 0.00 0.00 0.00 -0.64 -0.28 -0.15 0.00 8 8 -0.09 0.25 0.00 0.00 0.00 -0.07 0.37 0.14 0.00 9 8 -0.09 -0.25 0.00 0.00 0.00 -0.07 -0.37 0.14 0.00 7 8 9 A A A Frequencies -- 703.9433 761.2594 912.9296 Red. masses -- 3.6158 8.2813 1.5786 Frc consts -- 1.0557 2.8276 0.7752 IR Inten -- 0.0000 9.4968 116.2682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 -0.09 0.24 0.00 0.00 0.00 -0.11 2 8 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 3 6 0.00 0.00 -0.32 -0.09 -0.24 0.00 0.00 0.00 -0.11 4 6 0.00 0.00 0.10 0.37 -0.21 0.00 0.00 0.00 0.12 5 6 0.00 0.00 -0.10 0.37 0.21 0.00 0.00 0.00 0.12 6 1 0.00 0.00 -0.62 0.39 0.20 0.00 0.00 0.00 -0.69 7 1 0.00 0.00 0.62 0.39 -0.20 0.00 0.00 0.00 -0.69 8 8 0.00 0.00 0.08 -0.21 -0.12 0.00 0.00 0.00 0.02 9 8 0.00 0.00 -0.08 -0.21 0.12 0.00 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 976.9616 1051.4971 1085.8910 Red. masses -- 1.6992 2.3625 4.8097 Frc consts -- 0.9556 1.5390 3.3415 IR Inten -- 0.0000 22.4583 0.8644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.03 0.07 0.00 0.06 -0.08 0.00 2 8 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.19 0.00 3 6 0.00 0.00 -0.06 -0.03 -0.07 0.00 -0.06 -0.08 0.00 4 6 0.00 0.00 0.17 -0.04 0.13 0.00 -0.01 0.32 0.00 5 6 0.00 0.00 -0.17 -0.04 -0.13 0.00 0.01 0.32 0.00 6 1 0.00 0.00 0.68 0.42 -0.52 0.00 0.57 -0.15 0.00 7 1 0.00 0.00 -0.68 0.42 0.52 0.00 -0.57 -0.15 0.00 8 8 0.00 0.00 0.01 -0.08 -0.01 0.00 -0.14 -0.08 0.00 9 8 0.00 0.00 -0.01 -0.08 0.01 0.00 0.14 -0.08 0.00 13 14 15 A A A Frequencies -- 1098.0420 1198.9106 1300.6118 Red. masses -- 1.2304 5.0968 2.4813 Frc consts -- 0.8740 4.3164 2.4730 IR Inten -- 19.0205 274.4654 0.3422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.19 -0.22 0.00 0.03 0.08 0.00 2 8 0.00 0.11 0.00 0.36 0.00 0.00 -0.01 0.00 0.00 3 6 0.02 -0.01 0.00 -0.19 0.22 0.00 0.03 -0.08 0.00 4 6 -0.01 -0.04 0.00 0.06 -0.06 0.00 0.08 0.23 0.00 5 6 0.01 -0.04 0.00 0.06 0.06 0.00 0.08 -0.23 0.00 6 1 0.52 -0.47 0.00 -0.39 0.43 0.00 -0.57 0.34 0.00 7 1 -0.52 -0.47 0.00 -0.39 -0.43 0.00 -0.57 -0.34 0.00 8 8 0.01 0.01 0.00 -0.06 -0.01 0.00 -0.04 -0.02 0.00 9 8 -0.01 0.01 0.00 -0.06 0.01 0.00 -0.04 0.02 0.00 16 17 18 A A A Frequencies -- 1383.6668 1771.8028 2112.8829 Red. masses -- 8.2061 8.1962 13.1812 Frc consts -- 9.2566 15.1597 34.6701 IR Inten -- 135.5116 3.7242 711.2722 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.42 0.00 0.03 0.01 0.00 0.50 -0.31 0.00 2 8 0.00 -0.35 0.00 0.00 0.01 0.00 0.01 0.00 0.00 3 6 -0.22 0.42 0.00 -0.03 0.01 0.00 0.50 0.31 0.00 4 6 -0.02 -0.13 0.00 0.57 0.03 0.00 -0.04 -0.04 0.00 5 6 0.02 -0.13 0.00 -0.57 0.03 0.00 -0.04 0.04 0.00 6 1 0.29 -0.33 0.00 -0.20 -0.36 0.00 0.01 -0.03 0.00 7 1 -0.29 -0.33 0.00 0.20 -0.36 0.00 0.01 0.03 0.00 8 8 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 -0.18 0.00 9 8 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 0.18 0.00 19 20 21 A A A Frequencies -- 2195.1446 3240.3305 3252.6138 Red. masses -- 12.8634 1.0817 1.0972 Frc consts -- 36.5201 6.6918 6.8388 IR Inten -- 50.3171 112.7749 107.8160 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.06 0.00 -0.04 0.04 0.00 0.04 -0.05 0.00 5 6 0.02 0.06 0.00 -0.04 -0.04 0.00 -0.04 -0.05 0.00 6 1 0.07 0.04 0.00 0.46 0.54 0.00 0.46 0.54 0.00 7 1 -0.07 0.04 0.00 0.46 -0.54 0.00 -0.46 0.54 0.00 8 8 0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 282.09409 727.981331010.07536 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30704 0.11898 0.08575 Rotational constants (GHZ): 6.39766 2.47910 1.78674 Zero-point vibrational energy 153531.5 (Joules/Mol) 36.69490 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.28 382.57 550.83 751.44 860.57 (Kelvin) 1002.73 1012.82 1095.28 1313.50 1405.63 1512.87 1562.35 1579.84 1724.96 1871.29 1990.79 2549.23 3039.96 3158.32 4662.11 4679.78 Zero-point correction= 0.058477 (Hartree/Particle) Thermal correction to Energy= 0.063630 Thermal correction to Enthalpy= 0.064574 Thermal correction to Gibbs Free Energy= 0.029328 Sum of electronic and zero-point Energies= -0.063347 Sum of electronic and thermal Energies= -0.058194 Sum of electronic and thermal Enthalpies= -0.057250 Sum of electronic and thermal Free Energies= -0.092496 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.928 18.001 74.182 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.831 Vibrational 38.151 12.039 7.693 Vibration 1 0.620 1.896 2.599 Vibration 2 0.672 1.736 1.623 Vibration 3 0.752 1.507 1.028 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.323729D-13 -13.489818 -31.061454 Total V=0 0.255681D+14 13.407699 30.872367 Vib (Bot) 0.520721D-26 -26.283395 -60.519754 Vib (Bot) 1 0.129852D+01 0.113447 0.261221 Vib (Bot) 2 0.728338D+00 -0.137667 -0.316990 Vib (Bot) 3 0.471320D+00 -0.326684 -0.752218 Vib (Bot) 4 0.308409D+00 -0.510872 -1.176327 Vib (Bot) 5 0.250127D+00 -0.601840 -1.385787 Vib (V=0) 0.411264D+01 0.614121 1.414066 Vib (V=0) 1 0.189145D+01 0.276796 0.637345 Vib (V=0) 2 0.138345D+01 0.140962 0.324577 Vib (V=0) 3 0.118713D+01 0.074497 0.171536 Vib (V=0) 4 0.108747D+01 0.036416 0.083850 Vib (V=0) 5 0.105907D+01 0.024926 0.057395 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163035D+06 5.212280 12.001719 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099980 -0.000133918 -0.000021029 2 8 -0.000115388 0.000150882 -0.000035071 3 6 0.000103332 0.000053558 0.000032809 4 6 0.000071550 -0.000090234 0.000020603 5 6 0.000049592 -0.000090775 0.000087160 6 1 0.000004860 -0.000035207 -0.000015984 7 1 0.000030288 -0.000015821 -0.000010365 8 8 -0.000104332 0.000005948 -0.000033070 9 8 0.000060075 0.000155567 -0.000025053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155567 RMS 0.000075898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166805 RMS 0.000055620 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00916 0.01017 0.02073 0.02679 0.04405 Eigenvalues --- 0.05433 0.09035 0.09528 0.12229 0.16717 Eigenvalues --- 0.23832 0.29591 0.32975 0.36219 0.38106 Eigenvalues --- 0.39420 0.42048 0.51521 0.77578 1.19037 Eigenvalues --- 1.20327 Angle between quadratic step and forces= 62.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031179 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66313 -0.00005 0.00000 -0.00006 -0.00006 2.66307 R2 2.82998 -0.00014 0.00000 -0.00024 -0.00024 2.82975 R3 2.29901 -0.00017 0.00000 -0.00015 -0.00015 2.29886 R4 2.66313 -0.00004 0.00000 -0.00005 -0.00005 2.66307 R5 2.82998 -0.00013 0.00000 -0.00023 -0.00023 2.82975 R6 2.29896 -0.00011 0.00000 -0.00010 -0.00010 2.29886 R7 2.54864 0.00003 0.00000 0.00003 0.00003 2.54867 R8 2.06076 -0.00001 0.00000 -0.00001 -0.00001 2.06075 R9 2.06076 -0.00001 0.00000 -0.00001 -0.00001 2.06075 A1 1.88982 -0.00007 0.00000 -0.00022 -0.00022 1.88961 A2 2.04254 0.00006 0.00000 0.00020 0.00020 2.04274 A3 2.35082 0.00001 0.00000 0.00002 0.00002 2.35084 A4 1.87613 0.00010 0.00000 0.00027 0.00027 1.87640 A5 1.88983 -0.00008 0.00000 -0.00022 -0.00022 1.88961 A6 2.04253 0.00007 0.00000 0.00021 0.00021 2.04274 A7 2.35082 0.00001 0.00000 0.00002 0.00002 2.35084 A8 1.88449 0.00003 0.00000 0.00008 0.00008 1.88458 A9 2.12345 -0.00004 0.00000 -0.00027 -0.00027 2.12318 A10 2.27524 0.00002 0.00000 0.00018 0.00018 2.27542 A11 1.88450 0.00002 0.00000 0.00008 0.00008 1.88458 A12 2.12345 -0.00004 0.00000 -0.00027 -0.00027 2.12318 A13 2.27524 0.00002 0.00000 0.00018 0.00018 2.27542 D1 0.00047 -0.00001 0.00000 -0.00047 -0.00047 0.00000 D2 -3.14101 -0.00001 0.00000 -0.00058 -0.00058 3.14159 D3 -0.00049 0.00002 0.00000 0.00049 0.00049 0.00000 D4 -3.14134 -0.00001 0.00000 -0.00025 -0.00025 -3.14159 D5 3.14096 0.00001 0.00000 0.00063 0.00063 -3.14159 D6 0.00011 -0.00001 0.00000 -0.00011 -0.00011 0.00000 D7 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D8 3.14091 0.00002 0.00000 0.00068 0.00068 -3.14159 D9 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 D10 3.14127 0.00002 0.00000 0.00032 0.00032 3.14159 D11 -3.14112 -0.00001 0.00000 -0.00047 -0.00047 3.14159 D12 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D13 0.00030 -0.00001 0.00000 -0.00030 -0.00030 0.00000 D14 3.14106 0.00001 0.00000 0.00053 0.00053 3.14159 D15 -3.14095 -0.00002 0.00000 -0.00065 -0.00065 3.14159 D16 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000907 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-1.502697D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4093 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4976 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.2166 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.4093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4976 -DE/DX = -0.0001 ! ! R6 R(3,8) 1.2166 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.3487 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.279 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 117.0288 -DE/DX = 0.0001 ! ! A3 A(5,1,9) 134.6922 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.4945 -DE/DX = 0.0001 ! ! A5 A(2,3,4) 108.2793 -DE/DX = -0.0001 ! ! A6 A(2,3,8) 117.0285 -DE/DX = 0.0001 ! ! A7 A(4,3,8) 134.6922 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.9736 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.6647 -DE/DX = 0.0 ! ! A10 A(5,4,7) 130.3618 -DE/DX = 0.0 ! ! A11 A(1,5,4) 107.9736 -DE/DX = 0.0 ! ! A12 A(1,5,6) 121.6647 -DE/DX = 0.0 ! ! A13 A(4,5,6) 130.3617 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0271 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 180.0334 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.0283 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -179.9857 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) -180.0362 -DE/DX = 0.0 ! ! D6 D(9,1,5,6) 0.0064 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0168 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -180.0391 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.001 -DE/DX = 0.0 ! ! D10 D(2,3,4,7) 179.9814 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 180.0269 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) 0.0093 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0173 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 179.9698 -DE/DX = 0.0 ! ! D15 D(7,4,5,1) 180.037 -DE/DX = 0.0 ! ! D16 D(7,4,5,6) -0.0106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-274|Freq|RAM1|ZDO|C4H2O3|CIF110|14-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Maleic anhydride optim freq||0,1|C,-0.868339106,-0.1871316389,0.3910133621|O,0.5290563 654,-0.208217752,0.5723468452|C,0.9996905422,1.1077037973,0.3910097354 |C,-0.1721068452,1.9870503334,0.0806464887|C,-1.2805112699,1.218687192 9,0.0803986163|H,-2.3229749725,1.4829409206,-0.1002972615|H,-0.0537373 772,3.0559698661,-0.0999392254|O,2.1968227113,1.2881153635,0.510747634 9|O,-1.4573850781,-1.244859733,0.5106520543||Version=EM64W-G09RevC.01| State=1-A|HF=-0.1218241|RMSD=1.143e-009|RMSF=7.590e-005|ZeroPoint=0.05 8477|Thermal=0.0636296|Dipole=-1.0014643,1.4448872,-0.3926245|DipoleDe riv=1.5782886,0.4800256,0.0542189,0.615194,1.3810389,-0.0915058,0.0293 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Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 18:39:29 2013.