Entering Link 1 = C:\G09W\l1.exe PID= 4508. 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 08-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\maleicanhydrideopt.chk --------------------------- # opt 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 opt -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.27869 -0.80328 0. C 0.10089 -0.80328 0. C 0.51563 0.58409 0. C -0.63844 1.34019 -0.00009 O -1.75794 0.5074 -0.00022 H 0.76541 -1.66197 0.00011 H 1.54221 0.93759 0. O -2.29801 -1.80621 -0.00001 O -0.94075 2.73787 -0.00015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3796 estimate D2E/DX2 ! ! R2 R(1,5) 1.3955 estimate D2E/DX2 ! ! R3 R(1,8) 1.43 estimate D2E/DX2 ! ! R4 R(2,3) 1.448 estimate D2E/DX2 ! ! R5 R(2,6) 1.0858 estimate D2E/DX2 ! ! R6 R(3,4) 1.3797 estimate D2E/DX2 ! ! R7 R(3,7) 1.0857 estimate D2E/DX2 ! ! R8 R(4,5) 1.3953 estimate D2E/DX2 ! ! R9 R(4,9) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.0851 estimate D2E/DX2 ! ! A2 A(2,1,8) 135.4644 estimate D2E/DX2 ! ! A3 A(5,1,8) 114.4505 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.6433 estimate D2E/DX2 ! ! A5 A(1,2,6) 127.7352 estimate D2E/DX2 ! ! A6 A(3,2,6) 125.6215 estimate D2E/DX2 ! ! A7 A(2,3,4) 106.588 estimate D2E/DX2 ! ! A8 A(2,3,7) 125.6441 estimate D2E/DX2 ! ! A9 A(4,3,7) 127.768 estimate D2E/DX2 ! ! A10 A(3,4,5) 110.1235 estimate D2E/DX2 ! ! A11 A(3,4,9) 135.4359 estimate D2E/DX2 ! ! A12 A(5,4,9) 114.4407 estimate D2E/DX2 ! ! A13 A(1,5,4) 106.5602 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0097 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -179.9973 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9992 estimate D2E/DX2 ! ! D4 D(8,1,2,6) -0.0078 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.0117 estimate D2E/DX2 ! ! D6 D(8,1,5,4) 179.9964 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0039 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -179.9997 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -179.997 estimate D2E/DX2 ! ! D10 D(6,2,3,7) 0.0071 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.0034 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -179.9989 estimate D2E/DX2 ! ! D13 D(7,3,4,5) 179.9924 estimate D2E/DX2 ! ! D14 D(7,3,4,9) -0.0031 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0092 estimate D2E/DX2 ! ! D16 D(9,4,5,1) -179.9942 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 -1.278689 -0.803279 0.000000 2 6 0 0.100893 -0.803279 0.000000 3 6 0 0.515627 0.584088 0.000000 4 6 0 -0.638439 1.340187 -0.000089 5 8 0 -1.757941 0.507398 -0.000222 6 1 0 0.765411 -1.661975 0.000105 7 1 0 1.542214 0.937586 -0.000004 8 8 0 -2.298014 -1.806212 -0.000014 9 8 0 -0.940746 2.737868 -0.000155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379582 0.000000 3 C 2.268118 1.448030 0.000000 4 C 2.237044 2.267390 1.379693 0.000000 5 O 1.395549 2.274453 2.274861 1.395286 0.000000 6 H 2.217139 1.085791 2.259910 3.314177 3.327685 7 H 3.314831 2.260092 1.085745 2.217507 3.328075 8 O 1.430000 2.600122 3.691899 3.557249 2.375810 9 O 3.557235 3.691169 2.599959 1.430000 2.375458 6 7 8 9 6 H 0.000000 7 H 2.713142 0.000000 8 O 3.066819 4.719723 0.000000 9 O 4.719066 3.066937 4.742451 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 1.118642 -0.051183 0.000071 2 6 0 0.723682 1.270654 0.000071 3 6 0 -0.724348 1.270840 0.000071 4 6 0 -1.118402 -0.051384 -0.000018 5 8 0 0.000030 -0.885608 -0.000151 6 1 0 1.356191 2.153193 0.000176 7 1 0 -1.356951 2.153254 0.000067 8 8 0 2.371418 -0.740713 0.000057 9 8 0 -2.371033 -0.741179 -0.000084 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4721137 2.2343529 1.6609477 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 173.9760926807 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) = 0.296320554109E-01 A.U. after 16 cycles Convg = 0.5881D-08 -V/T = 1.0013 ********************************************************************** 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 -- -1.58765 -1.31280 -1.29514 -1.26713 -1.05500 Alpha occ. eigenvalues -- -0.86074 -0.84563 -0.69851 -0.64819 -0.62646 Alpha occ. eigenvalues -- -0.58343 -0.58274 -0.56866 -0.49189 -0.47284 Alpha occ. eigenvalues -- -0.44725 -0.44247 -0.40868 Alpha virt. eigenvalues -- -0.11982 0.00121 0.00833 0.02747 0.05589 Alpha virt. eigenvalues -- 0.07528 0.07791 0.11201 0.11549 0.15223 Alpha virt. eigenvalues -- 0.16475 0.17718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.739096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123219 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.739292 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.151921 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.800059 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 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.799957 0.000000 0.000000 8 O 0.000000 6.261780 0.000000 9 O 0.000000 0.000000 6.261879 Mulliken atomic charges: 1 1 C 0.260904 2 C -0.123219 3 C -0.122796 4 C 0.260708 5 O -0.151921 6 H 0.199941 7 H 0.200043 8 O -0.261780 9 O -0.261879 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260904 2 C 0.076722 3 C 0.077247 4 C 0.260708 5 O -0.151921 8 O -0.261780 9 O -0.261879 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 5.4051 Z= 0.0004 Tot= 5.4051 N-N= 1.739760926807D+02 E-N=-2.962358139112D+02 KE=-2.326666919329D+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 -0.254612304 -0.171587547 -0.000023800 2 6 0.111036645 0.064454277 0.000019091 3 6 0.057056000 -0.114842111 0.000002295 4 6 -0.118608464 0.283309782 -0.000024081 5 8 -0.027488009 0.008081631 0.000010176 6 1 0.001729741 -0.003847801 -0.000003049 7 1 0.003553663 0.002277799 0.000001447 8 8 0.176513086 0.176441496 0.000005644 9 8 0.050819642 -0.244287526 0.000012276 ------------------------------------------------------------------- Cartesian Forces: Max 0.283309782 RMS 0.113355181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.249568790 RMS 0.062262775 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 --- 0.01756 0.01839 0.01970 0.02089 0.02223 Eigenvalues --- 0.02252 0.16000 0.16000 0.22864 0.24722 Eigenvalues --- 0.25000 0.25000 0.35304 0.35309 0.36823 Eigenvalues --- 0.40989 0.40989 0.42525 0.44301 0.47425 Eigenvalues --- 0.49001 RFO step: Lambda=-2.28383865D-01 EMin= 1.75619889D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.04740537 RMS(Int)= 0.00004940 Iteration 2 RMS(Cart)= 0.00009025 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60703 0.09297 0.00000 0.06503 0.06503 2.67206 R2 2.63721 0.00538 0.00000 0.00391 0.00391 2.64112 R3 2.70231 -0.24957 0.00000 -0.19693 -0.19693 2.50538 R4 2.73638 -0.06867 0.00000 -0.05636 -0.05637 2.68001 R5 2.05185 0.00410 0.00000 0.00355 0.00355 2.05540 R6 2.60724 0.09291 0.00000 0.06500 0.06499 2.67224 R7 2.05176 0.00410 0.00000 0.00355 0.00355 2.05531 R8 2.63671 0.00547 0.00000 0.00396 0.00397 2.64068 R9 2.70231 -0.24951 0.00000 -0.19689 -0.19689 2.50542 A1 1.92135 0.01030 0.00000 0.01086 0.01086 1.93221 A2 2.36430 -0.00248 0.00000 -0.00262 -0.00263 2.36167 A3 1.99754 -0.00781 0.00000 -0.00824 -0.00824 1.98930 A4 1.86128 -0.00110 0.00000 -0.00117 -0.00119 1.86009 A5 2.22940 -0.00046 0.00000 -0.00073 -0.00072 2.22868 A6 2.19251 0.00156 0.00000 0.00190 0.00191 2.19442 A7 1.86031 -0.00086 0.00000 -0.00090 -0.00092 1.85939 A8 2.19290 0.00145 0.00000 0.00178 0.00178 2.19469 A9 2.22997 -0.00059 0.00000 -0.00087 -0.00087 2.22910 A10 1.92202 0.01013 0.00000 0.01068 0.01068 1.93270 A11 2.36380 -0.00240 0.00000 -0.00253 -0.00253 2.36127 A12 1.99737 -0.00773 0.00000 -0.00814 -0.00815 1.98922 A13 1.85983 -0.01847 0.00000 -0.01946 -0.01944 1.84039 D1 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D2 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00014 0.00001 0.00000 0.00001 0.00001 -0.00012 D5 -0.00020 0.00001 0.00000 0.00002 0.00002 -0.00019 D6 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D7 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D10 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D11 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D12 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D13 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 D14 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D15 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D16 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14150 Item Value Threshold Converged? Maximum Force 0.249569 0.000450 NO RMS Force 0.062263 0.000300 NO Maximum Displacement 0.189731 0.001800 NO RMS Displacement 0.047442 0.001200 NO Predicted change in Energy=-9.633722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300882 -0.789833 -0.000006 2 6 0 0.113109 -0.791407 0.000002 3 6 0 0.519201 0.567409 -0.000001 4 6 0 -0.664400 1.341187 -0.000092 5 8 0 -1.793618 0.518048 -0.000220 6 1 0 0.777199 -1.652809 0.000109 7 1 0 1.546906 0.923428 -0.000004 8 8 0 -2.244517 -1.721105 -0.000017 9 8 0 -0.942678 2.637466 -0.000150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413992 0.000000 3 C 2.270420 1.418201 0.000000 4 C 2.224040 2.269907 1.414087 0.000000 5 O 1.397619 2.313068 2.313346 1.397388 0.000000 6 H 2.250145 1.087672 2.235159 3.322984 3.364777 7 H 3.323426 2.235271 1.087625 2.250421 3.365032 8 O 1.325788 2.534312 3.588235 3.445925 2.284100 9 O 3.445967 3.587737 2.534211 1.325813 2.283864 6 7 8 9 6 H 0.000000 7 H 2.688763 0.000000 8 O 3.022488 4.622601 0.000000 9 O 4.622169 3.022574 4.548838 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 1.112120 -0.075272 0.000065 2 6 0 0.708860 1.279997 0.000074 3 6 0 -0.709341 1.280120 0.000070 4 6 0 -1.111919 -0.075451 -0.000021 5 8 0 0.000023 -0.921782 -0.000149 6 1 0 1.344111 2.162882 0.000180 7 1 0 -1.344652 2.162904 0.000068 8 8 0 2.274546 -0.712831 0.000054 9 8 0 -2.274292 -0.713157 -0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4332805 2.3966188 1.7461265 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 175.8855924799 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) = -0.693252704311E-01 A.U. after 12 cycles Convg = 0.8296D-08 -V/T = 0.9971 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 -0.179951804 -0.132276609 -0.000021983 2 6 0.076935456 0.055384568 0.000017473 3 6 0.033642574 -0.088554792 0.000000319 4 6 -0.077762841 0.209473133 -0.000018838 5 8 -0.010034317 0.002871220 0.000010546 6 1 -0.001522023 -0.003816427 -0.000003130 7 1 0.000826685 0.004036224 0.000001241 8 8 0.121463175 0.118795232 0.000005659 9 8 0.036403096 -0.165912550 0.000008713 ------------------------------------------------------------------- Cartesian Forces: Max 0.209473133 RMS 0.080651664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.169897095 RMS 0.042285733 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= -9.90D-02 DEPred=-9.63D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01758 0.01840 0.01978 0.02091 0.02224 Eigenvalues --- 0.02252 0.15928 0.16000 0.22845 0.23599 Eigenvalues --- 0.24983 0.25000 0.35297 0.35307 0.36554 Eigenvalues --- 0.40989 0.41535 0.42403 0.46294 0.47433 Eigenvalues --- 0.49242 RFO step: Lambda=-9.63326391D-03 EMin= 1.75776547D-02 Quartic linear search produced a step of 1.02640. Iteration 1 RMS(Cart)= 0.03610727 RMS(Int)= 0.00740489 Iteration 2 RMS(Cart)= 0.00736822 RMS(Int)= 0.00022966 Iteration 3 RMS(Cart)= 0.00001563 RMS(Int)= 0.00022940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67206 0.06133 0.06674 0.00828 0.07490 2.74695 R2 2.64112 0.00914 0.00402 0.02625 0.03058 2.67170 R3 2.50538 -0.16990 -0.20213 -0.02923 -0.23136 2.27402 R4 2.68001 -0.04886 -0.05786 -0.01971 -0.07796 2.60205 R5 2.05540 0.00209 0.00365 -0.00375 -0.00011 2.05530 R6 2.67224 0.06128 0.06671 0.00825 0.07484 2.74708 R7 2.05531 0.00210 0.00365 -0.00370 -0.00005 2.05526 R8 2.64068 0.00924 0.00408 0.02641 0.03081 2.67149 R9 2.50542 -0.16986 -0.20208 -0.02922 -0.23131 2.27412 A1 1.93221 -0.00252 0.01115 -0.07734 -0.06606 1.86615 A2 2.36167 0.00030 -0.00269 0.01629 0.01353 2.37520 A3 1.98930 0.00222 -0.00845 0.06105 0.05253 2.04183 A4 1.86009 0.00434 -0.00122 0.03661 0.03484 1.89493 A5 2.22868 -0.00580 -0.00074 -0.05231 -0.05278 2.17590 A6 2.19442 0.00146 0.00196 0.01571 0.01794 2.21235 A7 1.85939 0.00451 -0.00094 0.03654 0.03505 1.89445 A8 2.19469 0.00139 0.00183 0.01574 0.01784 2.21253 A9 2.22910 -0.00590 -0.00089 -0.05228 -0.05290 2.17621 A10 1.93270 -0.00265 0.01096 -0.07736 -0.06626 1.86644 A11 2.36127 0.00036 -0.00260 0.01628 0.01361 2.37487 A12 1.98922 0.00229 -0.00836 0.06108 0.05265 2.04187 A13 1.84039 -0.00368 -0.01995 0.08156 0.06242 1.90280 D1 0.00016 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D2 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D3 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D4 -0.00012 0.00001 0.00001 0.00002 0.00003 -0.00010 D5 -0.00019 0.00001 0.00002 -0.00001 0.00001 -0.00018 D6 3.14153 0.00000 0.00000 -0.00002 -0.00002 3.14152 D7 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00006 D8 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D9 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D10 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D11 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D12 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D13 3.14147 0.00000 0.00001 0.00000 0.00001 3.14148 D14 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D15 0.00015 0.00000 -0.00001 0.00001 0.00000 0.00015 D16 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 Item Value Threshold Converged? Maximum Force 0.169897 0.000450 NO RMS Force 0.042286 0.000300 NO Maximum Displacement 0.130193 0.001800 NO RMS Displacement 0.041344 0.001200 NO Predicted change in Energy=-6.928199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339341 -0.819115 -0.000013 2 6 0 0.113455 -0.770019 0.000001 3 6 0 0.507663 0.549291 -0.000002 4 6 0 -0.680506 1.386832 -0.000098 5 8 0 -1.796318 0.518799 -0.000225 6 1 0 0.762003 -1.643113 0.000107 7 1 0 1.528806 0.923634 0.000000 8 8 0 -2.177580 -1.682497 -0.000007 9 8 0 -0.907862 2.568571 -0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453625 0.000000 3 C 2.298686 1.376946 0.000000 4 C 2.302231 2.298343 1.453692 0.000000 5 O 1.413804 2.303971 2.304182 1.413690 0.000000 6 H 2.257126 1.087616 2.207108 3.355801 3.349458 7 H 3.356105 2.207189 1.087596 2.257346 3.349678 8 O 1.203359 2.466060 3.491619 3.414968 2.234068 9 O 3.415054 3.491314 2.466009 1.203411 2.234037 6 7 8 9 6 H 0.000000 7 H 2.678839 0.000000 8 O 2.939847 4.530917 0.000000 9 O 4.530644 2.939926 4.436638 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 1.151191 -0.111376 0.000059 2 6 0 0.688306 1.266580 0.000072 3 6 0 -0.688640 1.266660 0.000069 4 6 0 -1.151040 -0.111529 -0.000027 5 8 0 0.000060 -0.932192 -0.000154 6 1 0 1.339231 2.137904 0.000178 7 1 0 -1.339608 2.137927 0.000071 8 8 0 2.218382 -0.667411 0.000064 9 8 0 -2.218257 -0.667628 -0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6509833 2.4747560 1.8036413 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 177.6566295552 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) = -0.116729779301 A.U. after 12 cycles Convg = 0.6864D-08 -V/T = 0.9951 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 -0.004612373 0.025461159 -0.000020082 2 6 0.044571219 0.025739682 0.000016991 3 6 0.022954012 -0.046004757 -0.000001145 4 6 -0.017760159 -0.018578192 -0.000007226 5 8 -0.016879492 0.005009040 0.000008760 6 1 -0.000211126 -0.003727699 -0.000003122 7 1 0.001862385 0.003237812 0.000001145 8 8 -0.022989989 -0.022400468 0.000004614 9 8 -0.006934478 0.031263422 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.046004757 RMS 0.018273920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036765449 RMS 0.012353039 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= -4.74D-02 DEPred=-6.93D-02 R= 6.84D-01 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 8.4853D-01 1.1751D+00 Trust test= 6.84D-01 RLast= 3.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01739 0.01828 0.01963 0.02075 0.02221 Eigenvalues --- 0.02250 0.15875 0.16000 0.22771 0.24976 Eigenvalues --- 0.25000 0.25808 0.35306 0.35324 0.35798 Eigenvalues --- 0.40989 0.42741 0.44394 0.46333 0.47417 Eigenvalues --- 0.91259 RFO step: Lambda=-1.03815922D-02 EMin= 1.73919322D-02 Quartic linear search produced a step of -0.06945. Iteration 1 RMS(Cart)= 0.02235037 RMS(Int)= 0.00014314 Iteration 2 RMS(Cart)= 0.00014428 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74695 0.03677 -0.00520 0.08537 0.08017 2.82712 R2 2.67170 0.00274 -0.00212 0.01126 0.00913 2.68084 R3 2.27402 0.03209 0.01607 0.01420 0.03027 2.30429 R4 2.60205 -0.02590 0.00541 -0.07969 -0.07428 2.52777 R5 2.05530 0.00287 0.00001 0.00758 0.00759 2.06288 R6 2.74708 0.03675 -0.00520 0.08535 0.08015 2.82723 R7 2.05526 0.00286 0.00000 0.00758 0.00758 2.06284 R8 2.67149 0.00276 -0.00214 0.01132 0.00918 2.68067 R9 2.27412 0.03201 0.01606 0.01405 0.03011 2.30423 A1 1.86615 0.00764 0.00459 0.01489 0.01948 1.88563 A2 2.37520 -0.00281 -0.00094 -0.00760 -0.00854 2.36667 A3 2.04183 -0.00483 -0.00365 -0.00729 -0.01094 2.03089 A4 1.89493 -0.00206 -0.00242 -0.00050 -0.00293 1.89201 A5 2.17590 -0.00143 0.00367 -0.02170 -0.01803 2.15787 A6 2.21235 0.00349 -0.00125 0.02220 0.02095 2.23330 A7 1.89445 -0.00194 -0.00243 0.00004 -0.00240 1.89205 A8 2.21253 0.00343 -0.00124 0.02197 0.02073 2.23326 A9 2.17621 -0.00150 0.00367 -0.02201 -0.01833 2.15787 A10 1.86644 0.00757 0.00460 0.01456 0.01916 1.88560 A11 2.37487 -0.00276 -0.00094 -0.00738 -0.00833 2.36654 A12 2.04187 -0.00481 -0.00366 -0.00717 -0.01083 2.03104 A13 1.90280 -0.01122 -0.00433 -0.02898 -0.03331 1.86949 D1 0.00015 0.00000 0.00000 -0.00019 -0.00019 -0.00004 D2 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14156 D3 -3.14158 0.00000 0.00000 0.00007 0.00007 -3.14152 D4 -0.00010 0.00001 0.00000 0.00019 0.00018 0.00009 D5 -0.00018 0.00001 0.00000 0.00020 0.00020 0.00002 D6 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D7 -0.00006 0.00000 0.00000 0.00011 0.00011 0.00005 D8 -3.14159 0.00000 0.00000 0.00005 0.00005 -3.14154 D9 -3.14154 0.00000 0.00000 -0.00001 -0.00002 -3.14156 D10 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00004 D11 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D12 -3.14159 0.00000 0.00000 -0.00009 -0.00008 3.14151 D13 3.14148 0.00000 0.00000 0.00008 0.00007 3.14155 D14 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00009 D15 0.00015 0.00000 0.00000 -0.00014 -0.00014 0.00001 D16 -3.14149 0.00000 0.00000 -0.00006 -0.00006 -3.14155 Item Value Threshold Converged? Maximum Force 0.036765 0.000450 NO RMS Force 0.012353 0.000300 NO Maximum Displacement 0.063951 0.001800 NO RMS Displacement 0.022319 0.001200 NO Predicted change in Energy=-5.556996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349268 -0.805705 -0.000082 2 6 0 0.146060 -0.759334 0.000037 3 6 0 0.528828 0.522370 -0.000025 4 6 0 -0.696195 1.381233 -0.000121 5 8 0 -1.830159 0.528939 -0.000162 6 1 0 0.778628 -1.649006 0.000143 7 1 0 1.545673 0.919408 -0.000017 8 8 0 -2.193616 -1.685454 -0.000023 9 8 0 -0.919629 2.579933 -0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496047 0.000000 3 C 2.300224 1.337639 0.000000 4 C 2.282368 2.300309 1.496104 0.000000 5 O 1.418637 2.359044 2.358996 1.418549 0.000000 6 H 2.288908 1.091631 2.185698 3.370082 3.398414 7 H 3.369970 2.185656 1.091610 2.288941 3.398339 8 O 1.219378 2.516303 3.505166 3.412747 2.244023 9 O 3.412790 3.505196 2.516266 1.219346 2.244023 6 7 8 9 6 H 0.000000 7 H 2.680506 0.000000 8 O 2.972468 4.557147 0.000000 9 O 4.557193 2.972382 4.451581 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 1.141191 -0.118731 -0.000011 2 6 0 0.668841 1.300790 0.000108 3 6 0 -0.668797 1.300766 0.000046 4 6 0 -1.141177 -0.118806 -0.000050 5 8 0 -0.000021 -0.961446 -0.000091 6 1 0 1.340284 2.161501 0.000214 7 1 0 -1.340221 2.161464 0.000054 8 8 0 2.225775 -0.676010 0.000048 9 8 0 -2.225806 -0.675928 -0.000060 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3505659 2.4762100 1.7815491 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 176.8509464340 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) = -0.121076899004 A.U. after 12 cycles Convg = 0.8918D-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 -0.008296610 0.002380436 0.000012374 2 6 -0.003807286 -0.015180650 -0.000004964 3 6 0.005134093 0.014792364 -0.000000777 4 6 -0.008161456 0.002481387 0.000000578 5 8 0.010854193 -0.003274495 -0.000002270 6 1 -0.003234378 -0.002336594 -0.000000444 7 1 -0.001410128 0.003735953 0.000001282 8 8 0.006223954 0.004530057 -0.000004584 9 8 0.002697617 -0.007128459 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.015180650 RMS 0.005821865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016906602 RMS 0.004099797 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 2 3 4 DE= -4.35D-03 DEPred=-5.56D-03 R= 7.82D-01 SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.4270D+00 4.6721D-01 Trust test= 7.82D-01 RLast= 1.56D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01732 0.01825 0.01972 0.02073 0.02221 Eigenvalues --- 0.02249 0.14176 0.16000 0.22747 0.24786 Eigenvalues --- 0.25000 0.25879 0.35257 0.35306 0.38715 Eigenvalues --- 0.40989 0.42559 0.44148 0.47432 0.52082 Eigenvalues --- 0.99678 RFO step: Lambda=-9.99647064D-04 EMin= 1.73187399D-02 Quartic linear search produced a step of -0.16040. Iteration 1 RMS(Cart)= 0.01589963 RMS(Int)= 0.00017417 Iteration 2 RMS(Cart)= 0.00016855 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82712 -0.00223 -0.01286 0.01712 0.00427 2.83139 R2 2.68084 -0.00670 -0.00147 -0.01119 -0.01266 2.66818 R3 2.30429 -0.00758 -0.00486 -0.00164 -0.00650 2.29779 R4 2.52777 0.01691 0.01191 0.02022 0.03214 2.55991 R5 2.06288 0.00003 -0.00122 0.00206 0.00084 2.06373 R6 2.82723 -0.00226 -0.01286 0.01707 0.00422 2.83144 R7 2.06284 0.00005 -0.00122 0.00210 0.00088 2.06372 R8 2.68067 -0.00666 -0.00147 -0.01108 -0.01256 2.66811 R9 2.30423 -0.00750 -0.00483 -0.00153 -0.00636 2.29787 A1 1.88563 0.00073 -0.00312 0.00723 0.00411 1.88974 A2 2.36667 -0.00193 0.00137 -0.00842 -0.00705 2.35961 A3 2.03089 0.00119 0.00176 0.00119 0.00294 2.03384 A4 1.89201 -0.00333 0.00047 -0.00844 -0.00796 1.88404 A5 2.15787 -0.00245 0.00289 -0.02192 -0.01903 2.13884 A6 2.23330 0.00578 -0.00336 0.03036 0.02699 2.26030 A7 1.89205 -0.00335 0.00038 -0.00838 -0.00798 1.88407 A8 2.23326 0.00579 -0.00333 0.03036 0.02703 2.26029 A9 2.15787 -0.00244 0.00294 -0.02198 -0.01904 2.13883 A10 1.88560 0.00074 -0.00307 0.00719 0.00412 1.88972 A11 2.36654 -0.00192 0.00134 -0.00836 -0.00702 2.35952 A12 2.03104 0.00118 0.00174 0.00117 0.00290 2.03395 A13 1.86949 0.00521 0.00534 0.00239 0.00772 1.87721 D1 -0.00004 0.00000 0.00003 0.00008 0.00011 0.00007 D2 3.14156 0.00000 0.00001 0.00007 0.00008 -3.14154 D3 -3.14152 0.00000 -0.00001 -0.00007 -0.00008 3.14159 D4 0.00009 0.00000 -0.00003 -0.00009 -0.00011 -0.00003 D5 0.00002 0.00000 -0.00003 -0.00005 -0.00009 -0.00007 D6 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D7 0.00005 0.00000 -0.00002 -0.00008 -0.00009 -0.00005 D8 -3.14154 0.00000 -0.00001 -0.00005 -0.00006 3.14159 D9 -3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14157 D10 0.00004 0.00000 0.00001 -0.00004 -0.00002 0.00002 D11 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D12 3.14151 0.00000 0.00001 0.00004 0.00006 3.14157 D13 3.14155 0.00000 -0.00001 0.00002 0.00001 3.14156 D14 -0.00009 0.00000 0.00000 0.00002 0.00003 -0.00006 D15 0.00001 0.00000 0.00002 0.00001 0.00003 0.00004 D16 -3.14155 0.00000 0.00001 0.00001 0.00002 -3.14153 Item Value Threshold Converged? Maximum Force 0.016907 0.000450 NO RMS Force 0.004100 0.000300 NO Maximum Displacement 0.063995 0.001800 NO RMS Displacement 0.015863 0.001200 NO Predicted change in Energy=-6.657728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348324 -0.803765 -0.000019 2 6 0 0.149583 -0.769265 0.000024 3 6 0 0.537233 0.528733 -0.000001 4 6 0 -0.696435 1.379067 -0.000125 5 8 0 -1.821806 0.526418 -0.000167 6 1 0 0.758147 -1.676065 0.000086 7 1 0 1.543412 0.953273 0.000020 8 8 0 -2.191098 -1.680256 -0.000026 9 8 0 -0.920392 2.574244 -0.000170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498305 0.000000 3 C 2.308869 1.354647 0.000000 4 C 2.278095 2.308913 1.498335 0.000000 5 O 1.411939 2.359061 2.359040 1.411903 0.000000 6 H 2.279940 1.092079 2.215837 3.383732 3.392210 7 H 3.383684 2.215828 1.092076 2.279960 3.392181 8 O 1.215938 2.511711 3.510473 3.404919 2.237362 9 O 3.405006 3.510541 2.511730 1.215978 2.237440 6 7 8 9 6 H 0.000000 7 H 2.744095 0.000000 8 O 2.949248 4.569687 0.000000 9 O 4.569750 2.949216 4.440210 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 1.139060 -0.121180 0.000051 2 6 0 0.677350 1.304211 0.000094 3 6 0 -0.677298 1.304204 0.000069 4 6 0 -1.139034 -0.121210 -0.000055 5 8 0 0.000002 -0.955516 -0.000097 6 1 0 1.372075 2.146822 0.000156 7 1 0 -1.372019 2.146814 0.000091 8 8 0 2.220071 -0.677885 0.000045 9 8 0 -2.220138 -0.677822 -0.000099 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3502964 2.4820109 1.7845286 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 176.9280068837 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) = -0.121692954112 A.U. after 11 cycles Convg = 0.5960D-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 0.001194490 0.003629762 -0.000010719 2 6 0.001098030 0.007030717 0.000006096 3 6 -0.002939400 -0.006469507 -0.000004634 4 6 -0.000976847 -0.003625482 0.000003777 5 8 0.003959269 -0.001177359 0.000003707 6 1 -0.001797505 0.000462972 -0.000000045 7 1 -0.001755454 0.000600108 0.000000375 8 8 0.000154598 -0.001691484 0.000002855 9 8 0.001062818 0.001240272 -0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.007030717 RMS 0.002429249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007348698 RMS 0.001686660 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 2 3 4 5 DE= -6.16D-04 DEPred=-6.66D-04 R= 9.25D-01 SS= 1.41D+00 RLast= 6.32D-02 DXNew= 1.4270D+00 1.8955D-01 Trust test= 9.25D-01 RLast= 6.32D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01721 0.01818 0.01971 0.02065 0.02220 Eigenvalues --- 0.02247 0.10644 0.16000 0.22764 0.24145 Eigenvalues --- 0.25000 0.26144 0.35306 0.35349 0.40750 Eigenvalues --- 0.40991 0.42575 0.47423 0.48523 0.63496 Eigenvalues --- 1.02900 RFO step: Lambda=-2.59148129D-04 EMin= 1.72054471D-02 Quartic linear search produced a step of -0.06243. Iteration 1 RMS(Cart)= 0.00710213 RMS(Int)= 0.00004646 Iteration 2 RMS(Cart)= 0.00004578 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83139 -0.00279 -0.00027 -0.00151 -0.00178 2.82961 R2 2.66818 -0.00274 0.00079 -0.00901 -0.00822 2.65996 R3 2.29779 0.00111 0.00041 -0.00085 -0.00044 2.29734 R4 2.55991 -0.00735 -0.00201 -0.01068 -0.01269 2.54723 R5 2.06373 -0.00139 -0.00005 -0.00322 -0.00327 2.06046 R6 2.83144 -0.00280 -0.00026 -0.00157 -0.00183 2.82961 R7 2.06372 -0.00138 -0.00005 -0.00320 -0.00325 2.06047 R8 2.66811 -0.00273 0.00078 -0.00896 -0.00818 2.65993 R9 2.29787 0.00102 0.00040 -0.00102 -0.00062 2.29725 A1 1.88974 -0.00041 -0.00026 0.00039 0.00013 1.88987 A2 2.35961 -0.00127 0.00044 -0.00724 -0.00680 2.35281 A3 2.03384 0.00168 -0.00018 0.00686 0.00667 2.04051 A4 1.88404 0.00070 0.00050 -0.00047 0.00003 1.88407 A5 2.13884 -0.00162 0.00119 -0.01488 -0.01369 2.12515 A6 2.26030 0.00092 -0.00169 0.01534 0.01366 2.27396 A7 1.88407 0.00069 0.00050 -0.00050 0.00000 1.88406 A8 2.26029 0.00093 -0.00169 0.01537 0.01369 2.27397 A9 2.13883 -0.00162 0.00119 -0.01487 -0.01368 2.12515 A10 1.88972 -0.00039 -0.00026 0.00042 0.00016 1.88988 A11 2.35952 -0.00127 0.00044 -0.00720 -0.00676 2.35276 A12 2.03395 0.00166 -0.00018 0.00678 0.00660 2.04055 A13 1.87721 -0.00058 -0.00048 0.00016 -0.00032 1.87690 D1 0.00007 0.00000 -0.00001 -0.00012 -0.00012 -0.00005 D2 -3.14154 0.00000 -0.00001 -0.00006 -0.00007 3.14158 D3 3.14159 0.00000 0.00001 0.00002 0.00003 -3.14157 D4 -0.00003 0.00000 0.00001 0.00008 0.00008 0.00006 D5 -0.00007 0.00000 0.00001 0.00008 0.00009 0.00002 D6 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14155 D7 -0.00005 0.00000 0.00001 0.00010 0.00011 0.00006 D8 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D9 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14157 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00005 D12 3.14157 0.00000 0.00000 0.00001 0.00000 3.14157 D13 3.14156 0.00000 0.00000 0.00001 0.00000 3.14156 D14 -0.00006 0.00000 0.00000 0.00007 0.00006 0.00000 D15 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D16 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 Item Value Threshold Converged? Maximum Force 0.007349 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.023541 0.001800 NO RMS Displacement 0.007107 0.001200 NO Predicted change in Energy=-1.330698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346442 -0.800529 -0.000066 2 6 0 0.150525 -0.766026 0.000046 3 6 0 0.536271 0.525534 -0.000027 4 6 0 -0.696591 1.375330 -0.000101 5 8 0 -1.818659 0.525490 -0.000139 6 1 0 0.745689 -1.679613 0.000129 7 1 0 1.534974 0.963100 -0.000015 8 8 0 -2.183057 -1.682576 -0.000045 9 8 0 -0.912390 2.571674 -0.000162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497364 0.000000 3 C 2.302835 1.347934 0.000000 4 C 2.270830 2.302827 1.497366 0.000000 5 O 1.407591 2.354930 2.354930 1.407574 0.000000 6 H 2.269318 1.090349 2.215068 3.378291 3.382064 7 H 3.378305 2.215080 1.090354 2.269321 3.382064 8 O 1.215702 2.507123 3.502927 3.400054 2.237932 9 O 3.400022 3.502860 2.507052 1.215651 2.237899 6 7 8 9 6 H 0.000000 7 H 2.758061 0.000000 8 O 2.928748 4.563262 0.000000 9 O 4.563186 2.928669 4.439959 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 1.135418 -0.123253 0.000004 2 6 0 0.673932 1.301223 0.000117 3 6 0 -0.674003 1.301194 0.000044 4 6 0 -1.135412 -0.123308 -0.000031 5 8 0 0.000012 -0.955219 -0.000068 6 1 0 1.378969 2.132957 0.000200 7 1 0 -1.379092 2.132892 0.000056 8 8 0 2.220006 -0.672435 0.000026 9 8 0 -2.219953 -0.672469 -0.000091 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3932921 2.4855047 1.7897197 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 177.0931096889 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) = -0.121810064277 A.U. after 12 cycles Convg = 0.2904D-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 0.001041203 -0.000368350 0.000009532 2 6 -0.000021877 -0.001051817 -0.000007082 3 6 0.000559480 0.000884920 0.000004983 4 6 0.001106228 -0.000354329 -0.000005837 5 8 -0.001560955 0.000449736 -0.000000848 6 1 -0.000085272 -0.000208190 0.000000312 7 1 0.000039683 0.000218181 0.000000413 8 8 -0.001140430 -0.001896216 -0.000002722 9 8 0.000061940 0.002326065 0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326065 RMS 0.000812437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002278126 RMS 0.000771238 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.17D-04 DEPred=-1.33D-04 R= 8.80D-01 SS= 1.41D+00 RLast= 3.54D-02 DXNew= 1.4270D+00 1.0617D-01 Trust test= 8.80D-01 RLast= 3.54D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01714 0.01814 0.01971 0.02062 0.02218 Eigenvalues --- 0.02244 0.09112 0.16000 0.22762 0.23366 Eigenvalues --- 0.25000 0.26258 0.35306 0.35356 0.40989 Eigenvalues --- 0.42545 0.46027 0.47421 0.48723 0.73944 Eigenvalues --- 1.05064 RFO step: Lambda=-2.86635920D-05 EMin= 1.71372505D-02 Quartic linear search produced a step of -0.10701. Iteration 1 RMS(Cart)= 0.00237449 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82961 0.00034 0.00019 0.00030 0.00049 2.83010 R2 2.65996 0.00199 0.00088 0.00203 0.00291 2.66287 R3 2.29734 0.00216 0.00005 0.00167 0.00172 2.29907 R4 2.54723 0.00156 0.00136 0.00049 0.00185 2.54908 R5 2.06046 0.00013 0.00035 -0.00038 -0.00003 2.06043 R6 2.82961 0.00035 0.00020 0.00031 0.00050 2.83012 R7 2.06047 0.00012 0.00035 -0.00039 -0.00004 2.06043 R8 2.65993 0.00201 0.00088 0.00207 0.00295 2.66287 R9 2.29725 0.00228 0.00007 0.00189 0.00196 2.29921 A1 1.88987 -0.00036 -0.00001 -0.00087 -0.00089 1.88898 A2 2.35281 -0.00037 0.00073 -0.00283 -0.00210 2.35071 A3 2.04051 0.00073 -0.00071 0.00370 0.00299 2.04350 A4 1.88407 0.00030 0.00000 0.00063 0.00062 1.88470 A5 2.12515 -0.00034 0.00146 -0.00406 -0.00259 2.12256 A6 2.27396 0.00004 -0.00146 0.00343 0.00197 2.27593 A7 1.88406 0.00031 0.00000 0.00064 0.00064 1.88470 A8 2.27397 0.00004 -0.00146 0.00342 0.00196 2.27593 A9 2.12515 -0.00034 0.00146 -0.00406 -0.00260 2.12255 A10 1.88988 -0.00037 -0.00002 -0.00089 -0.00091 1.88897 A11 2.35276 -0.00036 0.00072 -0.00279 -0.00207 2.35069 A12 2.04055 0.00073 -0.00071 0.00369 0.00298 2.04353 A13 1.87690 0.00012 0.00003 0.00050 0.00053 1.87743 D1 -0.00005 0.00000 0.00001 0.00010 0.00012 0.00006 D2 3.14158 0.00000 0.00001 0.00004 0.00005 -3.14156 D3 -3.14157 0.00000 0.00000 -0.00002 -0.00003 3.14159 D4 0.00006 0.00000 -0.00001 -0.00009 -0.00009 -0.00004 D5 0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 D6 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14157 D7 0.00006 0.00000 -0.00001 -0.00012 -0.00013 -0.00007 D8 -3.14156 0.00000 0.00000 -0.00006 -0.00007 3.14156 D9 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14156 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D11 -0.00005 0.00000 0.00001 0.00010 0.00010 0.00005 D12 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D13 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D14 0.00000 0.00000 -0.00001 -0.00004 -0.00005 -0.00005 D15 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D16 3.14159 0.00000 0.00001 0.00004 0.00005 -3.14155 Item Value Threshold Converged? Maximum Force 0.002278 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.008145 0.001800 NO RMS Displacement 0.002375 0.001200 NO Predicted change in Energy=-1.600430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347018 -0.801897 -0.000018 2 6 0 0.150188 -0.766452 0.000015 3 6 0 0.536214 0.526047 0.000001 4 6 0 -0.696326 1.376782 -0.000137 5 8 0 -1.819405 0.525696 -0.000138 6 1 0 0.743543 -1.681194 0.000073 7 1 0 1.534038 0.965560 0.000041 8 8 0 -2.181850 -1.686886 -0.000027 9 8 0 -0.909064 2.574727 -0.000189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497626 0.000000 3 C 2.304343 1.348914 0.000000 4 C 2.273773 2.304352 1.497633 0.000000 5 O 1.409132 2.355620 2.355619 1.409132 0.000000 6 H 2.267953 1.090332 2.216957 3.380006 3.382169 7 H 3.379998 2.216958 1.090332 2.267957 3.382168 8 O 1.216614 2.507110 3.504988 3.404827 2.242072 9 O 3.404907 3.505066 2.507173 1.216688 2.242152 6 7 8 9 6 H 0.000000 7 H 2.762279 0.000000 8 O 2.925398 4.565445 0.000000 9 O 4.565520 2.925434 4.447621 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 1.136896 -0.123931 0.000053 2 6 0 0.674488 1.300521 0.000086 3 6 0 -0.674426 1.300538 0.000072 4 6 0 -1.136877 -0.123908 -0.000066 5 8 0 0.000002 -0.956471 -0.000066 6 1 0 1.381180 2.130828 0.000144 7 1 0 -1.381099 2.130861 0.000112 8 8 0 2.223774 -0.670598 0.000044 9 8 0 -2.223847 -0.670557 -0.000118 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4012583 2.4775550 1.7862150 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 177.0115641811 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) = -0.121823355794 A.U. after 10 cycles Convg = 0.9057D-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 0.000212358 -0.000025793 -0.000010062 2 6 -0.000080343 0.000331340 0.000007167 3 6 -0.000252424 -0.000223442 -0.000006841 4 6 0.000163271 0.000039572 0.000008822 5 8 -0.000443713 0.000153508 0.000000625 6 1 0.000112554 -0.000056992 0.000000120 7 1 0.000125111 -0.000014065 -0.000000036 8 8 0.000167814 0.000308647 0.000002742 9 8 -0.000004628 -0.000512774 -0.000002537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512774 RMS 0.000186861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000504065 RMS 0.000162740 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.33D-05 DEPred=-1.60D-05 R= 8.30D-01 SS= 1.41D+00 RLast= 8.85D-03 DXNew= 1.4270D+00 2.6558D-02 Trust test= 8.30D-01 RLast= 8.85D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01713 0.01813 0.01971 0.02061 0.02217 Eigenvalues --- 0.02244 0.09381 0.16000 0.22761 0.23133 Eigenvalues --- 0.25000 0.27970 0.35306 0.35580 0.40974 Eigenvalues --- 0.42555 0.44964 0.47422 0.49316 0.77252 Eigenvalues --- 1.15141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.27140981D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85617 0.14383 Iteration 1 RMS(Cart)= 0.00044717 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83010 -0.00009 -0.00007 -0.00023 -0.00030 2.82980 R2 2.66287 -0.00004 -0.00042 0.00062 0.00020 2.66307 R3 2.29907 -0.00034 -0.00025 0.00013 -0.00011 2.29895 R4 2.54908 -0.00043 -0.00027 -0.00014 -0.00041 2.54867 R5 2.06043 0.00011 0.00000 0.00031 0.00031 2.06074 R6 2.83012 -0.00010 -0.00007 -0.00025 -0.00032 2.82979 R7 2.06043 0.00011 0.00001 0.00031 0.00031 2.06074 R8 2.66287 -0.00006 -0.00042 0.00059 0.00016 2.66304 R9 2.29921 -0.00050 -0.00028 -0.00016 -0.00044 2.29877 A1 1.88898 0.00024 0.00013 0.00053 0.00066 1.88964 A2 2.35071 -0.00002 0.00030 -0.00024 0.00006 2.35077 A3 2.04350 -0.00022 -0.00043 -0.00029 -0.00072 2.04277 A4 1.88470 -0.00004 -0.00009 -0.00005 -0.00014 1.88456 A5 2.12256 0.00009 0.00037 0.00024 0.00061 2.12317 A6 2.27593 -0.00004 -0.00028 -0.00019 -0.00048 2.27545 A7 1.88470 -0.00004 -0.00009 -0.00006 -0.00015 1.88455 A8 2.27593 -0.00004 -0.00028 -0.00019 -0.00047 2.27546 A9 2.12255 0.00009 0.00037 0.00025 0.00062 2.12317 A10 1.88897 0.00025 0.00013 0.00056 0.00069 1.88966 A11 2.35069 -0.00002 0.00030 -0.00023 0.00007 2.35076 A12 2.04353 -0.00023 -0.00043 -0.00033 -0.00075 2.04277 A13 1.87743 -0.00040 -0.00008 -0.00098 -0.00106 1.87637 D1 0.00006 0.00000 -0.00002 -0.00011 -0.00013 -0.00007 D2 -3.14156 0.00000 -0.00001 -0.00005 -0.00006 3.14157 D3 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D4 -0.00004 0.00000 0.00001 0.00008 0.00009 0.00005 D5 -0.00003 0.00000 0.00001 0.00005 0.00005 0.00002 D6 -3.14157 0.00000 -0.00001 -0.00006 -0.00007 3.14155 D7 -0.00007 0.00000 0.00002 0.00013 0.00015 0.00008 D8 3.14156 0.00000 0.00001 0.00006 0.00007 -3.14155 D9 3.14156 0.00000 0.00001 0.00006 0.00007 -3.14156 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00005 0.00000 -0.00001 -0.00010 -0.00012 -0.00007 D12 3.14158 0.00000 0.00000 0.00002 0.00001 -3.14159 D13 -3.14158 0.00000 -0.00001 -0.00004 -0.00005 3.14156 D14 -0.00005 0.00000 0.00001 0.00008 0.00009 0.00004 D15 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D16 -3.14155 0.00000 -0.00001 -0.00007 -0.00007 3.14156 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-8.975172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346871 -0.801548 -0.000071 2 6 0 0.150181 -0.766317 0.000048 3 6 0 0.536149 0.525975 -0.000032 4 6 0 -0.696376 1.376431 -0.000089 5 8 0 -1.819984 0.525899 -0.000133 6 1 0 0.744060 -1.680916 0.000137 7 1 0 1.534333 0.965081 -0.000021 8 8 0 -2.181842 -1.686323 -0.000051 9 8 0 -0.909330 2.574102 -0.000167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497466 0.000000 3 C 2.303927 1.348699 0.000000 4 C 2.273046 2.303916 1.497463 0.000000 5 O 1.409238 2.356135 2.356133 1.409220 0.000000 6 H 2.268321 1.090498 2.216663 3.379679 3.382951 7 H 3.379691 2.216667 1.090497 2.268319 3.382946 8 O 1.216554 2.506938 3.504531 3.403979 2.241622 9 O 3.403888 3.504421 2.506838 1.216456 2.241523 6 7 8 9 6 H 0.000000 7 H 2.761491 0.000000 8 O 2.925907 4.565073 0.000000 9 O 4.564963 2.925823 4.446404 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 1.136517 -0.123728 0.000000 2 6 0 0.674302 1.300619 0.000119 3 6 0 -0.674397 1.300588 0.000039 4 6 0 -1.136529 -0.123782 -0.000018 5 8 0 0.000002 -0.956967 -0.000062 6 1 0 1.380675 2.131415 0.000208 7 1 0 -1.380816 2.131344 0.000050 8 8 0 2.223250 -0.670548 0.000020 9 8 0 -2.223154 -0.670603 -0.000095 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3993763 2.4789169 1.7867761 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 177.0208998334 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) = -0.121824228575 A.U. after 9 cycles Convg = 0.9357D-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 -0.000052423 -0.000077550 0.000011421 2 6 -0.000023448 0.000013475 -0.000008466 3 6 -0.000025279 -0.000011245 0.000008065 4 6 0.000048200 -0.000081275 -0.000010747 5 8 0.000002725 -0.000034086 -0.000000077 6 1 0.000001207 -0.000002259 -0.000000061 7 1 0.000002355 0.000000288 0.000000206 8 8 0.000070450 0.000084852 -0.000003248 9 8 -0.000023789 0.000107799 0.000002907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107799 RMS 0.000040880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000110298 RMS 0.000026530 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 Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -8.73D-07 DEPred=-8.98D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 2.31D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.01713 0.01813 0.01976 0.02062 0.02218 Eigenvalues --- 0.02244 0.09427 0.16000 0.22756 0.23267 Eigenvalues --- 0.25000 0.27271 0.34801 0.35306 0.42487 Eigenvalues --- 0.43782 0.44290 0.47419 0.51488 0.76868 Eigenvalues --- 1.16207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.08769864D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93315 0.05318 0.01367 Iteration 1 RMS(Cart)= 0.00008321 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82980 -0.00003 0.00001 -0.00008 -0.00007 2.82973 R2 2.66307 -0.00002 -0.00005 0.00004 -0.00002 2.66306 R3 2.29895 -0.00011 -0.00002 -0.00024 -0.00025 2.29870 R4 2.54867 -0.00001 0.00000 -0.00002 -0.00002 2.54865 R5 2.06074 0.00000 -0.00002 0.00004 0.00002 2.06076 R6 2.82979 -0.00001 0.00001 -0.00005 -0.00004 2.82976 R7 2.06074 0.00000 -0.00002 0.00004 0.00002 2.06076 R8 2.66304 0.00002 -0.00005 0.00010 0.00005 2.66309 R9 2.29877 0.00011 0.00000 0.00023 0.00024 2.29900 A1 1.88964 0.00000 -0.00003 0.00004 0.00001 1.88965 A2 2.35077 0.00001 0.00002 0.00003 0.00005 2.35082 A3 2.04277 -0.00001 0.00001 -0.00007 -0.00006 2.04271 A4 1.88456 0.00000 0.00000 0.00000 0.00000 1.88456 A5 2.12317 0.00000 -0.00001 0.00005 0.00004 2.12322 A6 2.27545 0.00000 0.00000 -0.00005 -0.00004 2.27541 A7 1.88455 0.00001 0.00000 0.00002 0.00002 1.88458 A8 2.27546 0.00000 0.00000 -0.00007 -0.00006 2.27540 A9 2.12317 0.00000 -0.00001 0.00004 0.00004 2.12321 A10 1.88966 -0.00002 -0.00003 0.00000 -0.00003 1.88963 A11 2.35076 0.00002 0.00002 0.00004 0.00006 2.35082 A12 2.04277 0.00000 0.00001 -0.00004 -0.00003 2.04274 A13 1.87637 0.00001 0.00006 -0.00007 -0.00001 1.87636 D1 -0.00007 0.00000 0.00001 0.00016 0.00017 0.00010 D2 3.14157 0.00000 0.00000 0.00007 0.00007 -3.14155 D3 -3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14158 D4 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00007 D5 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D6 3.14155 0.00000 0.00000 0.00009 0.00009 -3.14154 D7 0.00008 0.00000 -0.00001 -0.00019 -0.00020 -0.00012 D8 -3.14155 0.00000 0.00000 -0.00009 -0.00009 3.14154 D9 -3.14156 0.00000 0.00000 -0.00009 -0.00009 3.14154 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 -0.00007 0.00000 0.00001 0.00016 0.00017 0.00010 D12 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D13 3.14156 0.00000 0.00000 0.00007 0.00007 -3.14155 D14 0.00004 0.00000 -0.00001 -0.00011 -0.00011 -0.00007 D15 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D16 3.14156 0.00000 0.00000 0.00009 0.00009 -3.14153 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-3.291002D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4092 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2166 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3487 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4975 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4092 -DE/DX = 0.0 ! ! R9 R(4,9) 1.2165 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 108.2684 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.6893 -DE/DX = 0.0 ! ! A3 A(5,1,8) 117.0423 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9774 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.6488 -DE/DX = 0.0 ! ! A6 A(3,2,6) 130.3737 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.9768 -DE/DX = 0.0 ! ! A8 A(2,3,7) 130.3742 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.6489 -DE/DX = 0.0 ! ! A10 A(3,4,5) 108.2694 -DE/DX = 0.0 ! ! A11 A(3,4,9) 134.6883 -DE/DX = 0.0 ! ! A12 A(5,4,9) 117.0422 -DE/DX = 0.0 ! ! A13 A(1,5,4) 107.508 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0039 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -180.0016 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0008 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0031 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0013 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) -180.0024 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0047 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0023 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 180.0021 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) -0.0003 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.004 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 180.0001 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) -180.0019 -DE/DX = 0.0 ! ! D14 D(7,3,4,9) 0.0023 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0015 -DE/DX = 0.0 ! ! D16 D(9,4,5,1) -180.0018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346871 -0.801548 -0.000071 2 6 0 0.150181 -0.766317 0.000048 3 6 0 0.536149 0.525975 -0.000032 4 6 0 -0.696376 1.376431 -0.000089 5 8 0 -1.819984 0.525899 -0.000133 6 1 0 0.744060 -1.680916 0.000137 7 1 0 1.534333 0.965081 -0.000021 8 8 0 -2.181842 -1.686323 -0.000051 9 8 0 -0.909330 2.574102 -0.000167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497466 0.000000 3 C 2.303927 1.348699 0.000000 4 C 2.273046 2.303916 1.497463 0.000000 5 O 1.409238 2.356135 2.356133 1.409220 0.000000 6 H 2.268321 1.090498 2.216663 3.379679 3.382951 7 H 3.379691 2.216667 1.090497 2.268319 3.382946 8 O 1.216554 2.506938 3.504531 3.403979 2.241622 9 O 3.403888 3.504421 2.506838 1.216456 2.241523 6 7 8 9 6 H 0.000000 7 H 2.761491 0.000000 8 O 2.925907 4.565073 0.000000 9 O 4.564963 2.925823 4.446404 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 1.136517 -0.123728 0.000000 2 6 0 0.674302 1.300619 0.000119 3 6 0 -0.674397 1.300588 0.000039 4 6 0 -1.136529 -0.123782 -0.000018 5 8 0 0.000002 -0.956967 -0.000062 6 1 0 1.380675 2.131415 0.000208 7 1 0 -1.380816 2.131344 0.000050 8 8 0 2.223250 -0.670548 0.000020 9 8 0 -2.223154 -0.670603 -0.000095 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3993763 2.4789169 1.7867761 ********************************************************************** 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 -- -1.56145 -1.46443 -1.39467 -1.28148 -0.99104 Alpha occ. eigenvalues -- -0.85099 -0.84154 -0.69442 -0.65605 -0.65402 Alpha occ. eigenvalues -- -0.61330 -0.57423 -0.56929 -0.56432 -0.47707 Alpha occ. eigenvalues -- -0.45212 -0.44339 -0.44186 Alpha virt. eigenvalues -- -0.05949 0.03455 0.03504 0.04415 0.06284 Alpha virt. eigenvalues -- 0.08132 0.11909 0.12557 0.13333 0.17667 Alpha virt. eigenvalues -- 0.20775 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687687 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153106 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153130 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687668 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.252208 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809179 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 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809177 0.000000 0.000000 8 O 0.000000 6.223941 0.000000 9 O 0.000000 0.000000 6.223905 Mulliken atomic charges: 1 1 C 0.312313 2 C -0.153106 3 C -0.153130 4 C 0.312332 5 O -0.252208 6 H 0.190821 7 H 0.190823 8 O -0.223941 9 O -0.223905 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312313 2 C 0.037716 3 C 0.037693 4 C 0.312332 5 O -0.252208 8 O -0.223941 9 O -0.223905 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 4.5771 Z= 0.0003 Tot= 4.5771 N-N= 1.770208998334D+02 E-N=-3.014759857649D+02 KE=-2.375813115754D+01 1|1|UNPC-CHWS-273|FOpt|RAM1|ZDO|C4H2O3|YC5410|08-Feb-2013|0||# opt am1 geom=connectivity||maleic anhydride opt||0,1|C,-1.3468709397,-0.80154 80679,-0.0000709989|C,0.1501808305,-0.7663168999,0.0000475785|C,0.5361 492808,0.5259746503,-0.0000317348|C,-0.6963760205,1.3764310909,-0.0000 889322|O,-1.8199840955,0.5258991973,-0.0001329929|H,0.744060107,-1.680 9164201,0.0001369773|H,1.534332865,0.9650806411,-0.0000212813|O,-2.181 8417895,-1.6863227863,-0.0000514596|O,-0.909330418,2.5741022546,-0.000 1665161||Version=EM64W-G09RevC.01|State=1-A|HF=-0.1218242|RMSD=9.357e- 009|RMSF=4.088e-005|Dipole=1.7255042,-0.5151584,0.0001057|PG=C01 [X(C4 H2O3)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 10:44:27 2013.