Entering Link 1 = C:\G09W\l1.exe PID= 4020. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 23-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\exercise\maleicopt.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95974 1.09665 0. C 1.88393 1.90221 -0.00029 H 4.00953 1.39314 0.00028 H 1.87257 2.993 -0.00001 O 1.03679 -0.35117 0. C 2.57251 -0.35117 0. C 0.60402 1.12233 -0.00113 O 3.35164 -1.33937 0.00001 O -0.56376 1.59123 -0.00247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.344 estimate D2E/DX2 ! ! R2 R(1,3) 1.0909 estimate D2E/DX2 ! ! R3 R(1,6) 1.4987 estimate D2E/DX2 ! ! R4 R(2,4) 1.0909 estimate D2E/DX2 ! ! R5 R(2,7) 1.4988 estimate D2E/DX2 ! ! R6 R(5,6) 1.5357 estimate D2E/DX2 ! ! R7 R(5,7) 1.5357 estimate D2E/DX2 ! ! R8 R(6,8) 1.2584 estimate D2E/DX2 ! ! R9 R(7,9) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.4035 estimate D2E/DX2 ! ! A2 A(2,1,6) 111.8518 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.7447 estimate D2E/DX2 ! ! A4 A(1,2,4) 127.4219 estimate D2E/DX2 ! ! A5 A(1,2,7) 111.8196 estimate D2E/DX2 ! ! A6 A(4,2,7) 120.7585 estimate D2E/DX2 ! ! A7 A(6,5,7) 106.3677 estimate D2E/DX2 ! ! A8 A(1,6,5) 104.9736 estimate D2E/DX2 ! ! A9 A(1,6,8) 126.773 estimate D2E/DX2 ! ! A10 A(5,6,8) 128.2533 estimate D2E/DX2 ! ! A11 A(2,7,5) 104.9874 estimate D2E/DX2 ! ! A12 A(2,7,9) 126.7678 estimate D2E/DX2 ! ! A13 A(5,7,9) 128.2449 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0188 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 179.9795 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 179.9769 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.0248 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0132 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 179.9872 estimate D2E/DX2 ! ! D7 D(3,1,6,5) 179.9828 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -0.0168 estimate D2E/DX2 ! ! D9 D(1,2,7,5) 0.0519 estimate D2E/DX2 ! ! D10 D(1,2,7,9) -179.948 estimate D2E/DX2 ! ! D11 D(4,2,7,5) -179.9497 estimate D2E/DX2 ! ! D12 D(4,2,7,9) 0.0504 estimate D2E/DX2 ! ! D13 D(7,5,6,1) 0.0439 estimate D2E/DX2 ! ! D14 D(7,5,6,8) -179.9565 estimate D2E/DX2 ! ! D15 D(6,5,7,2) -0.057 estimate D2E/DX2 ! ! D16 D(6,5,7,9) 179.9429 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 2.959742 1.096649 0.000000 2 6 0 1.883926 1.902206 -0.000288 3 1 0 4.009529 1.393137 0.000282 4 1 0 1.872569 2.993002 -0.000006 5 8 0 1.036789 -0.351171 0.000000 6 6 0 2.572514 -0.351171 0.000000 7 6 0 0.604019 1.122325 -0.001130 8 8 0 3.351640 -1.339368 0.000007 9 8 0 -0.563756 1.591228 -0.002474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343987 0.000000 3 H 1.090852 2.185713 0.000000 4 H 2.185887 1.090855 2.669488 0.000000 5 O 2.407059 2.407353 3.446708 3.447031 0.000000 6 C 1.498709 2.356239 2.260005 3.416638 1.535725 7 C 2.355863 1.498792 3.416261 2.260233 1.535735 8 O 2.467340 3.558369 2.810588 4.577891 2.516956 9 O 3.558041 2.467359 4.577574 2.810811 2.516876 6 7 8 9 6 C 0.000000 7 C 2.458895 0.000000 8 O 1.258400 3.689086 0.000000 9 O 3.689053 1.258400 4.890677 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 0.671863 1.217947 0.000559 2 6 0 -0.672124 1.218149 0.000271 3 1 0 1.334604 2.084395 0.000841 4 1 0 -1.334884 2.084586 0.000553 5 8 0 0.000049 -1.093459 0.000559 6 6 0 1.229483 -0.173164 0.000559 7 6 0 -1.229411 -0.173184 -0.000571 8 8 0 2.445402 -0.497374 0.000567 9 8 0 -2.445275 -0.497600 -0.001915 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0237098 2.0883883 1.6097539 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 172.8400985421 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=878908. SCF Done: E(RAM1) = -0.732263876513E-01 A.U. after 15 cycles Convg = 0.3981D-08 -V/T = 0.9969 ********************************************************************** 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 -- -1.48485 -1.42933 -1.36592 -1.25570 -0.99117 Alpha occ. eigenvalues -- -0.84549 -0.80279 -0.68754 -0.64635 -0.61577 Alpha occ. eigenvalues -- -0.61167 -0.56695 -0.56212 -0.55066 -0.47514 Alpha occ. eigenvalues -- -0.44415 -0.44359 -0.43982 Alpha virt. eigenvalues -- -0.06420 0.01329 0.01645 0.03168 0.05641 Alpha virt. eigenvalues -- 0.07631 0.12039 0.12386 0.13462 0.14778 Alpha virt. eigenvalues -- 0.19704 0.20027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156623 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156488 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.814574 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.814504 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.269189 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.668769 7 C 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 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 3.668853 0.000000 0.000000 8 O 0.000000 6.225489 0.000000 9 O 0.000000 0.000000 6.225510 Mulliken atomic charges: 1 1 C -0.156623 2 C -0.156488 3 H 0.185426 4 H 0.185496 5 O -0.269189 6 C 0.331231 7 C 0.331147 8 O -0.225489 9 O -0.225510 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028802 2 C 0.029007 5 O -0.269189 6 C 0.331231 7 C 0.331147 8 O -0.225489 9 O -0.225510 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= 4.0282 Z= 0.0016 Tot= 4.0282 N-N= 1.728400985421D+02 E-N=-2.940183666461D+02 KE=-2.337029481378D+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 -0.006755494 -0.008637663 0.000008849 2 6 -0.006441632 -0.009105342 -0.000020239 3 1 0.002463875 -0.001310103 0.000005959 4 1 -0.001949866 0.001970915 -0.000009192 5 8 0.039738722 0.053095705 -0.000095194 6 6 -0.011357485 -0.020548164 -0.000013653 7 6 -0.016567494 -0.016641249 0.000010405 8 8 -0.080587120 0.061228282 0.000004011 9 8 0.081456494 -0.060052382 0.000109054 ------------------------------------------------------------------- Cartesian Forces: Max 0.081456494 RMS 0.031177943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097976082 RMS 0.032770556 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 --- 0.00448 0.00591 0.00612 0.01611 0.01636 Eigenvalues --- 0.02160 0.16000 0.16000 0.22643 0.24694 Eigenvalues --- 0.25000 0.25000 0.28333 0.28529 0.31449 Eigenvalues --- 0.32337 0.34714 0.34714 0.54026 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-8.20183322D-02 EMin= 4.47536795D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.07725862 RMS(Int)= 0.00216163 Iteration 2 RMS(Cart)= 0.00252121 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00001015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53977 -0.01420 0.00000 -0.01394 -0.01392 2.52585 R2 2.06141 0.00202 0.00000 0.00320 0.00320 2.06461 R3 2.83215 -0.01607 0.00000 -0.02628 -0.02627 2.80588 R4 2.06142 0.00199 0.00000 0.00316 0.00316 2.06458 R5 2.83231 -0.01609 0.00000 -0.02631 -0.02631 2.80600 R6 2.90210 -0.08491 0.00000 -0.15747 -0.15748 2.74462 R7 2.90212 -0.08494 0.00000 -0.15752 -0.15754 2.74458 R8 2.37803 -0.09798 0.00000 -0.07553 -0.07553 2.30250 R9 2.37803 -0.09797 0.00000 -0.07553 -0.07553 2.30250 A1 2.22361 0.01267 0.00000 0.02729 0.02728 2.25089 A2 1.95218 -0.02136 0.00000 -0.04338 -0.04336 1.90883 A3 2.10739 0.00869 0.00000 0.01609 0.01607 2.12347 A4 2.22393 0.01261 0.00000 0.02715 0.02714 2.25107 A5 1.95162 -0.02123 0.00000 -0.04311 -0.04308 1.90854 A6 2.10763 0.00863 0.00000 0.01595 0.01594 2.12358 A7 1.85647 -0.00124 0.00000 -0.00500 -0.00504 1.85143 A8 1.83214 0.02194 0.00000 0.04580 0.04580 1.87793 A9 2.21261 0.01920 0.00000 0.03904 0.03904 2.25165 A10 2.23844 -0.04114 0.00000 -0.08484 -0.08483 2.15361 A11 1.83238 0.02189 0.00000 0.04569 0.04568 1.87806 A12 2.21252 0.01923 0.00000 0.03909 0.03910 2.25161 A13 2.23830 -0.04112 0.00000 -0.08478 -0.08478 2.15352 D1 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00031 D2 3.14123 0.00002 0.00000 0.00007 0.00007 3.14130 D3 3.14119 0.00001 0.00000 0.00005 0.00005 3.14123 D4 -0.00043 0.00002 0.00000 0.00010 0.00010 -0.00033 D5 -0.00023 0.00000 0.00000 -0.00002 -0.00002 -0.00025 D6 3.14137 0.00000 0.00000 -0.00001 -0.00001 3.14136 D7 3.14129 0.00001 0.00000 0.00001 0.00001 3.14130 D8 -0.00029 0.00000 0.00000 0.00002 0.00002 -0.00027 D9 0.00091 -0.00001 0.00000 -0.00011 -0.00011 0.00080 D10 -3.14069 -0.00001 0.00000 -0.00004 -0.00004 -3.14072 D11 -3.14071 0.00000 0.00000 -0.00005 -0.00006 -3.14077 D12 0.00088 0.00000 0.00000 0.00001 0.00001 0.00089 D13 0.00077 0.00000 0.00000 -0.00004 -0.00004 0.00073 D14 -3.14083 0.00000 0.00000 -0.00005 -0.00005 -3.14088 D15 -0.00099 0.00001 0.00000 0.00007 0.00007 -0.00092 D16 3.14060 0.00000 0.00000 0.00000 0.00001 3.14060 Item Value Threshold Converged? Maximum Force 0.097976 0.000450 NO RMS Force 0.032771 0.000300 NO Maximum Displacement 0.289533 0.001800 NO RMS Displacement 0.077323 0.001200 NO Predicted change in Energy=-4.054211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970588 1.117220 0.000023 2 6 0 1.900598 1.918270 -0.000295 3 1 0 4.029690 1.385469 0.000340 4 1 0 1.859486 3.010024 -0.000037 5 8 0 1.072881 -0.302904 -0.000099 6 6 0 2.525265 -0.299234 -0.000052 7 6 0 0.667105 1.091630 -0.001072 8 8 0 3.198426 -1.314825 -0.000053 9 8 0 -0.497066 1.451191 -0.002364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336622 0.000000 3 H 1.092545 2.194746 0.000000 4 H 2.194825 1.092529 2.710898 0.000000 5 O 2.370241 2.370386 3.404897 3.405032 0.000000 6 C 1.484808 2.303808 2.258654 3.375567 1.452389 7 C 2.303625 1.484870 3.375400 2.258763 1.452370 8 O 2.442694 3.483857 2.825348 4.527370 2.354129 9 O 3.483700 2.442736 4.527234 2.825474 2.354058 6 7 8 9 6 C 0.000000 7 C 2.321048 0.000000 8 O 1.218429 3.492651 0.000000 9 O 3.492632 1.218433 4.616005 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 0.668254 1.245435 -0.000069 2 6 0 -0.668368 1.245547 0.000237 3 1 0 1.355391 2.094845 -0.000307 4 1 0 -1.355507 2.094935 0.000581 5 8 0 0.000008 -1.028656 0.000749 6 6 0 1.160541 -0.155389 0.000013 7 6 0 -1.160507 -0.155395 0.000077 8 8 0 2.308036 -0.565053 -0.000410 9 8 0 -2.307969 -0.565163 -0.000566 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8646506 2.3273048 1.7380563 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 176.0120801819 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=878908. SCF Done: E(RAM1) = -0.112881255285 A.U. after 13 cycles Convg = 0.6554D-08 -V/T = 0.9952 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 0.012881493 0.002945426 0.000009596 2 6 -0.000848551 0.013072760 -0.000006103 3 1 0.000549597 -0.001352926 0.000004566 4 1 -0.001451587 0.000146312 -0.000009499 5 8 0.018129745 0.024210364 -0.000062517 6 6 -0.020713850 0.002537237 0.000001932 7 6 0.008248420 -0.019121665 0.000040524 8 8 -0.020970843 -0.001811771 0.000002889 9 8 0.004175575 -0.020625737 0.000018612 ------------------------------------------------------------------- Cartesian Forces: Max 0.024210364 RMS 0.010576727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036868589 RMS 0.012214560 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= -3.97D-02 DEPred=-4.05D-02 R= 9.78D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.78D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.00613 0.00637 0.01563 0.01651 Eigenvalues --- 0.02176 0.15980 0.16000 0.20405 0.22691 Eigenvalues --- 0.25000 0.25197 0.27259 0.28482 0.31348 Eigenvalues --- 0.34698 0.34714 0.35848 0.54971 0.80209 Eigenvalues --- 1.03003 RFO step: Lambda=-9.81237322D-03 EMin= 4.39294017D-03 Quartic linear search produced a step of 0.40908. Iteration 1 RMS(Cart)= 0.07610379 RMS(Int)= 0.00360800 Iteration 2 RMS(Cart)= 0.00401635 RMS(Int)= 0.00007515 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00007515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52585 0.01075 -0.00569 0.03788 0.03231 2.55816 R2 2.06461 0.00020 0.00131 -0.00151 -0.00020 2.06441 R3 2.80588 0.00907 -0.01075 0.05922 0.04851 2.85439 R4 2.06458 0.00020 0.00129 -0.00148 -0.00019 2.06439 R5 2.80600 0.00905 -0.01076 0.05914 0.04842 2.85442 R6 2.74462 -0.03686 -0.06442 -0.05528 -0.11980 2.62482 R7 2.74458 -0.03687 -0.06444 -0.05527 -0.11981 2.62477 R8 2.30250 -0.01008 -0.03090 0.02405 -0.00685 2.29565 R9 2.30250 -0.01008 -0.03090 0.02404 -0.00685 2.29565 A1 2.25089 0.00736 0.01116 0.01641 0.02749 2.27838 A2 1.90883 -0.01172 -0.01774 -0.01999 -0.03754 1.87128 A3 2.12347 0.00437 0.00658 0.00357 0.01006 2.13352 A4 2.25107 0.00732 0.01110 0.01633 0.02734 2.27841 A5 1.90854 -0.01166 -0.01762 -0.01982 -0.03727 1.87127 A6 2.12358 0.00434 0.00652 0.00350 0.00993 2.13351 A7 1.85143 0.00835 -0.00206 0.03639 0.03407 1.88550 A8 1.87793 0.00753 0.01873 0.00174 0.02043 1.89836 A9 2.25165 0.01751 0.01597 0.06235 0.07834 2.32999 A10 2.15361 -0.02504 -0.03470 -0.06409 -0.09877 2.05484 A11 1.87806 0.00750 0.01869 0.00168 0.02031 1.89837 A12 2.25161 0.01752 0.01599 0.06234 0.07836 2.32998 A13 2.15352 -0.02502 -0.03468 -0.06402 -0.09868 2.05484 D1 -0.00031 0.00000 0.00001 0.00002 0.00002 -0.00029 D2 3.14130 0.00001 0.00003 0.00017 0.00019 3.14149 D3 3.14123 0.00000 0.00002 -0.00001 0.00001 3.14125 D4 -0.00033 0.00001 0.00004 0.00014 0.00018 -0.00016 D5 -0.00025 0.00000 -0.00001 0.00031 0.00028 0.00003 D6 3.14136 0.00000 0.00000 -0.00002 -0.00004 3.14132 D7 3.14130 0.00001 0.00000 0.00029 0.00028 3.14158 D8 -0.00027 0.00000 0.00001 -0.00005 -0.00005 -0.00032 D9 0.00080 -0.00002 -0.00004 -0.00054 -0.00056 0.00024 D10 -3.14072 -0.00001 -0.00001 -0.00023 -0.00022 -3.14094 D11 -3.14077 -0.00001 -0.00002 -0.00039 -0.00042 -3.14119 D12 0.00089 0.00000 0.00001 -0.00009 -0.00008 0.00082 D13 0.00073 -0.00001 -0.00001 -0.00060 -0.00061 0.00012 D14 -3.14088 0.00000 -0.00002 -0.00029 -0.00034 -3.14123 D15 -0.00092 0.00001 0.00003 0.00068 0.00071 -0.00021 D16 3.14060 0.00000 0.00000 0.00040 0.00044 3.14104 Item Value Threshold Converged? Maximum Force 0.036869 0.000450 NO RMS Force 0.012215 0.000300 NO Maximum Displacement 0.289497 0.001800 NO RMS Displacement 0.076902 0.001200 NO Predicted change in Energy=-1.223624D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007280 1.151914 0.000071 2 6 0 1.923528 1.963112 -0.000361 3 1 0 4.073228 1.391030 0.000479 4 1 0 1.852493 3.053228 -0.000164 5 8 0 1.111778 -0.250923 -0.000565 6 6 0 2.500626 -0.271056 -0.000028 7 6 0 0.701037 1.075925 -0.000970 8 8 0 3.050304 -1.354386 -0.000007 9 8 0 -0.493300 1.297996 -0.002063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353721 0.000000 3 H 1.092438 2.224520 0.000000 4 H 2.224529 1.092428 2.773908 0.000000 5 O 2.358152 2.358153 3.386177 3.386159 0.000000 6 C 1.510477 2.307498 2.288144 3.386877 1.388994 7 C 2.307495 1.510492 3.386881 2.288138 1.388969 8 O 2.506669 3.503629 2.929792 4.567473 2.230586 9 O 3.503628 2.506679 4.567476 2.929776 2.230566 6 7 8 9 6 C 0.000000 7 C 2.247861 0.000000 8 O 1.214805 3.380158 0.000000 9 O 3.380166 1.214808 4.426315 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 0.676866 1.308316 -0.000089 2 6 0 -0.676855 1.308328 0.000076 3 1 0 1.386955 2.138493 -0.000269 4 1 0 -1.386953 2.138484 0.000313 5 8 0 -0.000012 -0.950604 0.000318 6 6 0 1.123934 -0.134484 0.000091 7 6 0 -1.123927 -0.134486 0.000140 8 8 0 2.213157 -0.672392 -0.000192 9 8 0 -2.213158 -0.672382 -0.000295 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3596398 2.5033841 1.7962968 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 177.2516942018 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=878908. SCF Done: E(RAM1) = -0.120750875111 A.U. after 13 cycles Convg = 0.5246D-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 -0.008967653 -0.000173199 0.000011331 2 6 0.002352436 -0.008666500 0.000018787 3 1 -0.002200829 -0.001314293 -0.000000610 4 1 -0.000638877 -0.002475754 -0.000012135 5 8 -0.011905501 -0.015932632 0.000005126 6 6 0.022645006 0.009323293 -0.000021255 7 6 0.002558878 0.024373070 -0.000024613 8 8 0.002130608 -0.005601681 0.000012553 9 8 -0.005974068 0.000467695 0.000010816 ------------------------------------------------------------------- Cartesian Forces: Max 0.024373070 RMS 0.008259523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017443726 RMS 0.005018946 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 1 2 3 DE= -7.87D-03 DEPred=-1.22D-02 R= 6.43D-01 SS= 1.41D+00 RLast= 2.70D-01 DXNew= 8.4853D-01 8.0948D-01 Trust test= 6.43D-01 RLast= 2.70D-01 DXMaxT set to 8.09D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00642 0.00668 0.01525 0.01671 Eigenvalues --- 0.02198 0.15950 0.16000 0.22285 0.22738 Eigenvalues --- 0.25000 0.25259 0.28473 0.31279 0.34517 Eigenvalues --- 0.34714 0.34918 0.42903 0.55023 0.80209 Eigenvalues --- 1.04003 RFO step: Lambda=-8.83725746D-04 EMin= 4.23170446D-03 Quartic linear search produced a step of -0.19395. Iteration 1 RMS(Cart)= 0.01044225 RMS(Int)= 0.00006814 Iteration 2 RMS(Cart)= 0.00006645 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55816 -0.00476 -0.00627 -0.00286 -0.00913 2.54904 R2 2.06441 -0.00244 0.00004 -0.00536 -0.00532 2.05909 R3 2.85439 -0.00656 -0.00941 -0.00952 -0.01893 2.83546 R4 2.06439 -0.00243 0.00004 -0.00535 -0.00531 2.05908 R5 2.85442 -0.00657 -0.00939 -0.00956 -0.01895 2.83546 R6 2.62482 0.01743 0.02323 0.01253 0.03577 2.66059 R7 2.62477 0.01744 0.02324 0.01258 0.03581 2.66058 R8 2.29565 0.00596 0.00133 0.00099 0.00231 2.29796 R9 2.29565 0.00596 0.00133 0.00099 0.00231 2.29797 A1 2.27838 -0.00200 -0.00533 0.00455 -0.00078 2.27760 A2 1.87128 0.00566 0.00728 0.00449 0.01177 1.88305 A3 2.13352 -0.00366 -0.00195 -0.00904 -0.01099 2.12253 A4 2.27841 -0.00201 -0.00530 0.00449 -0.00081 2.27761 A5 1.87127 0.00566 0.00723 0.00458 0.01180 1.88307 A6 2.13351 -0.00366 -0.00193 -0.00907 -0.01100 2.12251 A7 1.88550 -0.00388 -0.00661 -0.00266 -0.00927 1.87623 A8 1.89836 -0.00372 -0.00396 -0.00318 -0.00714 1.89122 A9 2.32999 0.00259 -0.01519 0.02740 0.01220 2.34219 A10 2.05484 0.00113 0.01916 -0.02422 -0.00506 2.04978 A11 1.89837 -0.00372 -0.00394 -0.00322 -0.00716 1.89121 A12 2.32998 0.00259 -0.01520 0.02740 0.01220 2.34218 A13 2.05484 0.00114 0.01914 -0.02418 -0.00504 2.04980 D1 -0.00029 0.00000 0.00000 0.00007 0.00007 -0.00023 D2 3.14149 0.00000 -0.00004 0.00038 0.00035 -3.14135 D3 3.14125 0.00000 0.00000 0.00011 0.00010 3.14135 D4 -0.00016 0.00000 -0.00003 0.00041 0.00038 0.00023 D5 0.00003 -0.00001 -0.00006 0.00048 0.00044 0.00047 D6 3.14132 0.00001 0.00001 0.00089 0.00090 -3.14096 D7 3.14158 0.00000 -0.00005 0.00052 0.00047 -3.14114 D8 -0.00032 0.00001 0.00001 0.00092 0.00093 0.00062 D9 0.00024 0.00000 0.00011 -0.00119 -0.00109 -0.00085 D10 -3.14094 -0.00001 0.00004 -0.00158 -0.00155 3.14069 D11 -3.14119 0.00000 0.00008 -0.00092 -0.00084 3.14116 D12 0.00082 -0.00001 0.00002 -0.00131 -0.00130 -0.00048 D13 0.00012 0.00001 0.00012 -0.00124 -0.00112 -0.00100 D14 -3.14123 -0.00001 0.00007 -0.00158 -0.00149 3.14046 D15 -0.00021 0.00000 -0.00014 0.00149 0.00135 0.00113 D16 3.14104 0.00001 -0.00008 0.00182 0.00172 -3.14042 Item Value Threshold Converged? Maximum Force 0.017444 0.000450 NO RMS Force 0.005019 0.000300 NO Maximum Displacement 0.027757 0.001800 NO RMS Displacement 0.010434 0.001200 NO Predicted change in Energy=-1.029048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001826 1.148653 0.000102 2 6 0 1.921929 1.956944 -0.000602 3 1 0 4.064837 1.387993 0.000827 4 1 0 1.851941 3.044312 -0.000428 5 8 0 1.107366 -0.256838 -0.001812 6 6 0 2.515218 -0.270711 -0.000247 7 6 0 0.697249 1.090027 -0.001109 8 8 0 3.064993 -1.355365 0.000652 9 8 0 -0.498385 1.311825 -0.000993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348892 0.000000 3 H 1.089622 2.217151 0.000000 4 H 2.217150 1.089618 2.764110 0.000000 5 O 2.358896 2.358886 3.384097 3.384077 0.000000 6 C 1.500460 2.305306 2.269938 3.380726 1.407922 7 C 2.305323 1.500463 3.380745 2.269921 1.407920 8 O 2.504815 3.503996 2.919881 4.563842 2.244788 9 O 3.504012 2.504815 4.563858 2.919853 2.244802 6 7 8 9 6 C 0.000000 7 C 2.270819 0.000000 8 O 1.216030 3.403844 0.000000 9 O 3.403854 1.216032 4.451019 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 -0.674453 1.300598 0.000002 2 6 0 0.674439 1.300592 0.000190 3 1 0 -1.382057 2.129195 -0.000195 4 1 0 1.382053 2.129175 0.000004 5 8 0 0.000000 -0.959823 0.000954 6 6 0 -1.135410 -0.127303 0.000082 7 6 0 1.135409 -0.127307 0.000076 8 8 0 -2.225503 -0.666212 -0.000568 9 8 0 2.225515 -0.666198 -0.000624 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4072382 2.4755399 1.7856325 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 176.9994380784 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=878908. SCF Done: E(RAM1) = -0.121791634789 A.U. after 15 cycles Convg = 0.7017D-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 -0.002292164 -0.001129242 -0.000006627 2 6 -0.000439385 -0.002514655 0.000047381 3 1 0.000446367 0.000076589 -0.000003334 4 1 -0.000051170 0.000453533 -0.000011502 5 8 -0.000494767 -0.000657825 0.000042750 6 6 0.002196656 0.002893441 -0.000010013 7 6 0.002156963 0.002924179 -0.000041669 8 8 -0.000523324 -0.001201976 -0.000010899 9 8 -0.000999175 -0.000844045 -0.000006087 ------------------------------------------------------------------- Cartesian Forces: Max 0.002924179 RMS 0.001276177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001784845 RMS 0.000628181 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.04D-03 DEPred=-1.03D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 6.71D-02 DXNew= 1.3614D+00 2.0134D-01 Trust test= 1.01D+00 RLast= 6.71D-02 DXMaxT set to 8.09D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00645 0.00671 0.01541 0.01679 Eigenvalues --- 0.02204 0.15640 0.16000 0.18377 0.22723 Eigenvalues --- 0.25000 0.25308 0.28477 0.31300 0.33342 Eigenvalues --- 0.34714 0.34758 0.48813 0.54705 0.80209 Eigenvalues --- 1.07805 RFO step: Lambda=-5.14409342D-05 EMin= 4.25742573D-03 Quartic linear search produced a step of 0.09284. Iteration 1 RMS(Cart)= 0.00274482 RMS(Int)= 0.00001183 Iteration 2 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54904 -0.00062 -0.00085 -0.00058 -0.00142 2.54761 R2 2.05909 0.00045 -0.00049 0.00166 0.00116 2.06025 R3 2.83546 -0.00178 -0.00176 -0.00481 -0.00656 2.82890 R4 2.05908 0.00046 -0.00049 0.00167 0.00118 2.06026 R5 2.83546 -0.00178 -0.00176 -0.00481 -0.00657 2.82889 R6 2.66059 0.00032 0.00332 -0.00152 0.00180 2.66238 R7 2.66058 0.00032 0.00333 -0.00152 0.00180 2.66238 R8 2.29796 0.00084 0.00021 0.00098 0.00119 2.29916 R9 2.29797 0.00083 0.00021 0.00097 0.00118 2.29915 A1 2.27760 -0.00017 -0.00007 -0.00009 -0.00016 2.27744 A2 1.88305 0.00039 0.00109 0.00051 0.00161 1.88466 A3 2.12253 -0.00022 -0.00102 -0.00042 -0.00144 2.12109 A4 2.27761 -0.00017 -0.00007 -0.00009 -0.00016 2.27744 A5 1.88307 0.00039 0.00110 0.00049 0.00159 1.88466 A6 2.12251 -0.00022 -0.00102 -0.00040 -0.00142 2.12109 A7 1.87623 -0.00008 -0.00086 0.00102 0.00015 1.87638 A8 1.89122 -0.00035 -0.00066 -0.00101 -0.00168 1.88954 A9 2.34219 0.00134 0.00113 0.00681 0.00795 2.35014 A10 2.04978 -0.00099 -0.00047 -0.00580 -0.00627 2.04351 A11 1.89121 -0.00035 -0.00066 -0.00100 -0.00167 1.88954 A12 2.34218 0.00134 0.00113 0.00682 0.00795 2.35013 A13 2.04980 -0.00099 -0.00047 -0.00582 -0.00629 2.04351 D1 -0.00023 0.00001 0.00001 0.00033 0.00034 0.00011 D2 -3.14135 -0.00001 0.00003 -0.00108 -0.00105 3.14079 D3 3.14135 0.00001 0.00001 0.00077 0.00077 -3.14106 D4 0.00023 -0.00001 0.00004 -0.00065 -0.00061 -0.00039 D5 0.00047 0.00000 0.00004 -0.00189 -0.00185 -0.00138 D6 -3.14096 0.00000 0.00008 -0.00078 -0.00070 3.14153 D7 -3.14114 0.00000 0.00004 -0.00150 -0.00146 3.14059 D8 0.00062 0.00000 0.00009 -0.00040 -0.00031 0.00031 D9 -0.00085 0.00002 -0.00010 0.00299 0.00288 0.00203 D10 3.14069 0.00001 -0.00014 0.00057 0.00042 3.14111 D11 3.14116 0.00000 -0.00008 0.00172 0.00164 -3.14038 D12 -0.00048 -0.00001 -0.00012 -0.00069 -0.00082 -0.00130 D13 -0.00100 0.00002 -0.00010 0.00373 0.00362 0.00262 D14 3.14046 0.00002 -0.00014 0.00284 0.00271 -3.14002 D15 0.00113 -0.00002 0.00012 -0.00412 -0.00399 -0.00285 D16 -3.14042 -0.00001 0.00016 -0.00217 -0.00202 3.14074 Item Value Threshold Converged? Maximum Force 0.001785 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.008204 0.001800 NO RMS Displacement 0.002747 0.001200 NO Predicted change in Energy=-3.213205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001084 1.148300 0.000285 2 6 0 1.921795 1.956144 -0.000141 3 1 0 4.064658 1.387943 0.000651 4 1 0 1.851950 3.044145 -0.000316 5 8 0 1.109068 -0.254561 0.000581 6 6 0 2.517870 -0.268554 -0.000409 7 6 0 0.698578 1.093182 -0.001678 8 8 0 3.061030 -1.357243 -0.000443 9 8 0 -0.499059 1.307484 -0.002140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348138 0.000000 3 H 1.090238 2.216916 0.000000 4 H 2.216920 1.090240 2.763889 0.000000 5 O 2.355366 2.355365 3.381322 3.381322 0.000000 6 C 1.496988 2.303169 2.266394 3.378968 1.408872 7 C 2.303167 1.496986 3.378963 2.266391 1.408871 8 O 2.506260 3.503768 2.922895 4.564438 2.241889 9 O 3.503762 2.506252 4.564427 2.922882 2.241888 6 7 8 9 6 C 0.000000 7 C 2.272477 0.000000 8 O 1.216662 3.403787 0.000000 9 O 3.403786 1.216659 4.446910 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 0.674065 1.300043 0.000183 2 6 0 -0.674074 1.300038 0.000300 3 1 0 1.381934 2.129223 0.000022 4 1 0 -1.381955 2.129212 0.000171 5 8 0 0.000003 -0.956810 0.001406 6 6 0 1.136240 -0.123814 -0.000285 7 6 0 -1.136237 -0.123820 -0.000637 8 8 0 2.223457 -0.669912 -0.000599 9 8 0 -2.223452 -0.669917 -0.000502 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4063555 2.4786967 1.7872059 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 177.0368744467 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=878908. SCF Done: E(RAM1) = -0.121821330733 A.U. after 15 cycles Convg = 0.5257D-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 0.000712472 -0.000143140 -0.000073368 2 6 -0.000336607 0.000644572 -0.000172987 3 1 0.000181705 0.000235762 0.000028065 4 1 0.000175534 0.000239273 0.000029554 5 8 -0.000382918 -0.000512796 -0.000190279 6 6 0.000358593 -0.000658716 0.000172563 7 6 -0.000729744 0.000158031 0.000321514 8 8 -0.000229999 0.000200765 -0.000033965 9 8 0.000250965 -0.000163750 -0.000081096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729744 RMS 0.000342117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000749503 RMS 0.000241633 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.97D-05 DEPred=-3.21D-05 R= 9.24D-01 SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.3614D+00 5.8554D-02 Trust test= 9.24D-01 RLast= 1.95D-02 DXMaxT set to 8.09D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00436 0.00648 0.00674 0.01547 0.01682 Eigenvalues --- 0.02205 0.14760 0.16000 0.16221 0.22722 Eigenvalues --- 0.25000 0.25596 0.28478 0.31302 0.33553 Eigenvalues --- 0.34714 0.38451 0.46822 0.58920 0.80209 Eigenvalues --- 1.12010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.75122475D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91233 0.08767 Iteration 1 RMS(Cart)= 0.00305865 RMS(Int)= 0.00002876 Iteration 2 RMS(Cart)= 0.00002180 RMS(Int)= 0.00001662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001662 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54761 0.00075 0.00012 0.00085 0.00098 2.54859 R2 2.06025 0.00023 -0.00010 0.00085 0.00075 2.06100 R3 2.82890 0.00061 0.00058 0.00003 0.00061 2.82951 R4 2.06026 0.00023 -0.00010 0.00085 0.00075 2.06101 R5 2.82889 0.00061 0.00058 0.00004 0.00062 2.82951 R6 2.66238 0.00042 -0.00016 0.00153 0.00137 2.66375 R7 2.66238 0.00042 -0.00016 0.00153 0.00137 2.66375 R8 2.29916 -0.00028 -0.00010 -0.00023 -0.00033 2.29883 R9 2.29915 -0.00028 -0.00010 -0.00022 -0.00033 2.29883 A1 2.27744 -0.00016 0.00001 -0.00106 -0.00103 2.27640 A2 1.88466 -0.00008 -0.00014 0.00023 0.00007 1.88473 A3 2.12109 0.00024 0.00013 0.00083 0.00096 2.12205 A4 2.27744 -0.00016 0.00001 -0.00106 -0.00104 2.27640 A5 1.88466 -0.00008 -0.00014 0.00022 0.00008 1.88473 A6 2.12109 0.00024 0.00012 0.00084 0.00096 2.12205 A7 1.87638 0.00001 -0.00001 -0.00024 -0.00029 1.87609 A8 1.88954 0.00007 0.00015 -0.00008 0.00002 1.88956 A9 2.35014 0.00010 -0.00070 0.00234 0.00163 2.35177 A10 2.04351 -0.00017 0.00055 -0.00224 -0.00170 2.04180 A11 1.88954 0.00007 0.00015 -0.00008 0.00001 1.88956 A12 2.35013 0.00010 -0.00070 0.00235 0.00162 2.35175 A13 2.04351 -0.00017 0.00055 -0.00224 -0.00172 2.04179 D1 0.00011 0.00000 -0.00003 -0.00015 -0.00017 -0.00006 D2 3.14079 0.00003 0.00009 0.00234 0.00243 -3.13997 D3 -3.14106 -0.00001 -0.00007 -0.00108 -0.00114 3.14098 D4 -0.00039 0.00003 0.00005 0.00141 0.00146 0.00108 D5 -0.00138 0.00003 0.00016 0.00875 0.00890 0.00753 D6 3.14153 -0.00003 0.00006 -0.00372 -0.00366 3.13787 D7 3.14059 0.00003 0.00013 0.00791 0.00804 -3.13455 D8 0.00031 -0.00004 0.00003 -0.00455 -0.00452 -0.00421 D9 0.00203 -0.00008 -0.00025 -0.01112 -0.01137 -0.00934 D10 3.14111 0.00005 -0.00004 0.00696 0.00694 -3.13514 D11 -3.14038 -0.00004 -0.00014 -0.00890 -0.00905 3.13376 D12 -0.00130 0.00008 0.00007 0.00918 0.00926 0.00796 D13 0.00262 -0.00008 -0.00032 -0.01556 -0.01587 -0.01325 D14 -3.14002 -0.00003 -0.00024 -0.00560 -0.00585 3.13731 D15 -0.00285 0.00010 0.00035 0.01640 0.01674 0.01389 D16 3.14074 0.00000 0.00018 0.00194 0.00214 -3.14030 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.013747 0.001800 NO RMS Displacement 0.003060 0.001200 NO Predicted change in Energy=-5.589515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001495 1.148418 0.000245 2 6 0 1.921792 1.956571 -0.000393 3 1 0 4.065209 1.389250 -0.000239 4 1 0 1.853054 3.045039 -0.001492 5 8 0 1.108785 -0.254938 -0.006693 6 6 0 2.518282 -0.268775 0.002644 7 6 0 0.698244 1.093515 0.003103 8 8 0 3.059661 -1.358152 0.000778 9 8 0 -0.499548 1.305911 -0.001561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348655 0.000000 3 H 1.090636 2.217226 0.000000 4 H 2.217226 1.090637 2.763199 0.000000 5 O 2.356229 2.356224 3.382875 3.382870 0.000000 6 C 1.497310 2.303904 2.267606 3.379927 1.409596 7 C 2.303907 1.497313 3.379929 2.267609 1.409598 8 O 2.507245 3.504588 2.925636 4.565523 2.241218 9 O 3.504584 2.507238 4.565518 2.925628 2.241208 6 7 8 9 6 C 0.000000 7 C 2.273405 0.000000 8 O 1.216486 3.403964 0.000000 9 O 3.403961 1.216487 4.445808 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 -0.674327 1.300800 0.000841 2 6 0 0.674329 1.300797 0.000923 3 1 0 -1.381597 2.131013 0.002489 4 1 0 1.381602 2.131008 0.002604 5 8 0 0.000003 -0.956870 0.005129 6 6 0 -1.136703 -0.123325 -0.002865 7 6 0 1.136702 -0.123327 -0.004260 8 8 0 -2.222906 -0.671046 -0.001126 9 8 0 2.222902 -0.671045 -0.000619 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3973875 2.4792542 1.7868062 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 177.0191637772 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=878908. SCF Done: E(RAM1) = -0.121807856795 A.U. after 16 cycles Convg = 0.2424D-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 0.000173051 -0.000041431 0.000456806 2 6 -0.000088079 0.000156482 0.000750285 3 1 -0.000103831 0.000085478 -0.000081607 4 1 0.000111074 -0.000076304 -0.000074282 5 8 0.000270520 0.000359351 0.001089999 6 6 -0.000501518 -0.000127323 -0.001228565 7 6 0.000021860 -0.000516481 -0.001760683 8 8 0.000134711 0.000023693 0.000334830 9 8 -0.000017787 0.000136535 0.000513217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760683 RMS 0.000538580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000520226 RMS 0.000208363 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.35D-05 DEPred=-5.59D-06 R=-2.41D+00 Trust test=-2.41D+00 RLast= 3.35D-02 DXMaxT set to 4.05D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00519 0.00647 0.01511 0.01669 0.02200 Eigenvalues --- 0.03264 0.06921 0.16000 0.16334 0.22722 Eigenvalues --- 0.24998 0.25693 0.28477 0.31302 0.32475 Eigenvalues --- 0.34714 0.36471 0.47285 0.58485 0.80209 Eigenvalues --- 1.13010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.14109485D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.22867 0.78415 -0.01283 Iteration 1 RMS(Cart)= 0.00252725 RMS(Int)= 0.00001849 Iteration 2 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54859 -0.00006 -0.00077 0.00100 0.00022 2.54881 R2 2.06100 -0.00008 -0.00056 0.00070 0.00014 2.06114 R3 2.82951 0.00005 -0.00055 0.00076 0.00020 2.82971 R4 2.06101 -0.00008 -0.00056 0.00070 0.00014 2.06114 R5 2.82951 0.00004 -0.00056 0.00076 0.00020 2.82971 R6 2.66375 -0.00025 -0.00103 0.00120 0.00017 2.66392 R7 2.66375 -0.00025 -0.00104 0.00121 0.00017 2.66392 R8 2.29883 0.00004 0.00027 -0.00033 -0.00006 2.29877 R9 2.29883 0.00004 0.00027 -0.00033 -0.00006 2.29877 A1 2.27640 -0.00009 0.00080 -0.00116 -0.00036 2.27604 A2 1.88473 -0.00004 -0.00004 0.00003 0.00000 1.88473 A3 2.12205 0.00013 -0.00076 0.00112 0.00036 2.12241 A4 2.27640 -0.00009 0.00080 -0.00116 -0.00036 2.27604 A5 1.88473 -0.00004 -0.00004 0.00003 0.00000 1.88473 A6 2.12205 0.00013 -0.00076 0.00113 0.00036 2.12242 A7 1.87609 0.00010 0.00023 -0.00019 0.00004 1.87612 A8 1.88956 -0.00001 -0.00004 0.00008 0.00003 1.88960 A9 2.35177 -0.00014 -0.00116 0.00142 0.00025 2.35202 A10 2.04180 0.00015 0.00123 -0.00146 -0.00024 2.04157 A11 1.88956 -0.00001 -0.00003 0.00007 0.00004 1.88960 A12 2.35175 -0.00014 -0.00115 0.00142 0.00027 2.35202 A13 2.04179 0.00015 0.00125 -0.00147 -0.00022 2.04157 D1 -0.00006 0.00000 0.00014 -0.00011 0.00003 -0.00003 D2 -3.13997 -0.00008 -0.00189 0.00087 -0.00101 -3.14098 D3 3.14098 0.00000 0.00089 -0.00046 0.00043 3.14141 D4 0.00108 -0.00008 -0.00114 0.00052 -0.00062 0.00046 D5 0.00753 -0.00024 -0.00689 -0.00140 -0.00829 -0.00076 D6 3.13787 0.00029 0.00282 0.00264 0.00546 -3.13986 D7 -3.13455 -0.00024 -0.00622 -0.00171 -0.00793 3.14070 D8 -0.00421 0.00029 0.00349 0.00233 0.00581 0.00160 D9 -0.00934 0.00038 0.00881 0.00052 0.00933 -0.00002 D10 -3.13514 -0.00036 -0.00535 -0.00183 -0.00718 3.14087 D11 3.13376 0.00030 0.00700 0.00140 0.00840 -3.14103 D12 0.00796 -0.00043 -0.00715 -0.00095 -0.00811 -0.00015 D13 -0.01325 0.00047 0.01229 0.00170 0.01398 0.00073 D14 3.13731 0.00005 0.00455 -0.00154 0.00303 3.14034 D15 0.01389 -0.00052 -0.01296 -0.00139 -0.01435 -0.00046 D16 -3.14030 0.00006 -0.00168 0.00051 -0.00119 -3.14149 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.010779 0.001800 NO RMS Displacement 0.002527 0.001200 NO Predicted change in Energy=-1.678691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001576 1.148428 -0.000051 2 6 0 1.921780 1.956654 -0.000655 3 1 0 4.065274 1.389657 0.000996 4 1 0 1.853430 3.045219 -0.000212 5 8 0 1.108705 -0.255047 -0.000989 6 6 0 2.518324 -0.268868 -0.000886 7 6 0 0.698146 1.093530 -0.001249 8 8 0 3.059418 -1.358352 0.000697 9 8 0 -0.499679 1.305618 -0.001259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348773 0.000000 3 H 1.090708 2.217217 0.000000 4 H 2.217218 1.090709 2.762813 0.000000 5 O 2.356418 2.356420 3.383247 3.383249 0.000000 6 C 1.497418 2.304086 2.267986 3.380126 1.409687 7 C 2.304085 1.497419 3.380125 2.267989 1.409688 8 O 2.507447 3.504780 2.926311 4.565725 2.241108 9 O 3.504782 2.507451 4.565726 2.926317 2.241110 6 7 8 9 6 C 0.000000 7 C 2.273583 0.000000 8 O 1.216454 3.404018 0.000000 9 O 3.404019 1.216456 4.445662 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 0.674388 1.300959 0.000008 2 6 0 -0.674386 1.300961 -0.000058 3 1 0 1.381409 2.131480 0.000617 4 1 0 -1.381404 2.131485 0.000510 5 8 0 0.000000 -0.956896 -0.000235 6 6 0 1.136791 -0.123275 -0.000742 7 6 0 -1.136791 -0.123274 -0.000199 8 8 0 2.222830 -0.671252 0.000512 9 8 0 -2.222832 -0.671252 0.000327 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3955549 2.4793209 1.7866880 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 177.0151462186 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=878908. SCF Done: E(RAM1) = -0.121823062332 A.U. after 15 cycles Convg = 0.8766D-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 0.000026604 -0.000027348 -0.000090987 2 6 -0.000034524 0.000017189 0.000030225 3 1 -0.000154848 0.000040017 -0.000010419 4 1 0.000081904 -0.000137768 -0.000007683 5 8 0.000369203 0.000494282 -0.000083025 6 6 -0.000609466 0.000016729 0.000240118 7 6 0.000185193 -0.000579418 0.000027950 8 8 0.000193105 -0.000006548 -0.000088111 9 8 -0.000057171 0.000182865 -0.000018067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609466 RMS 0.000222229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000357020 RMS 0.000124974 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 1 2 3 4 5 6 7 DE= -1.52D-05 DEPred=-1.68D-05 R= 9.06D-01 SS= 1.41D+00 RLast= 2.97D-02 DXNew= 6.8069D-01 8.9225D-02 Trust test= 9.06D-01 RLast= 2.97D-02 DXMaxT set to 4.05D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00520 0.00667 0.01562 0.01698 0.02204 Eigenvalues --- 0.04363 0.12238 0.16000 0.17901 0.22722 Eigenvalues --- 0.25000 0.26284 0.28478 0.31303 0.33271 Eigenvalues --- 0.34714 0.36184 0.46147 0.66925 0.80209 Eigenvalues --- 1.13801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.05259632D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57103 0.08773 0.27558 0.06566 Iteration 1 RMS(Cart)= 0.00072043 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54881 -0.00023 -0.00034 0.00016 -0.00017 2.54864 R2 2.06114 -0.00014 -0.00039 0.00011 -0.00028 2.06086 R3 2.82971 -0.00010 0.00014 0.00003 0.00017 2.82988 R4 2.06114 -0.00014 -0.00039 0.00011 -0.00028 2.06086 R5 2.82971 -0.00010 0.00013 0.00003 0.00017 2.82988 R6 2.66392 -0.00036 -0.00066 -0.00009 -0.00074 2.66318 R7 2.66392 -0.00036 -0.00066 -0.00009 -0.00075 2.66318 R8 2.29877 0.00009 0.00006 0.00000 0.00006 2.29883 R9 2.29877 0.00009 0.00006 0.00000 0.00006 2.29883 A1 2.27604 -0.00006 0.00052 -0.00079 -0.00027 2.27577 A2 1.88473 -0.00002 -0.00013 -0.00001 -0.00014 1.88459 A3 2.12241 0.00009 -0.00039 0.00080 0.00041 2.12282 A4 2.27604 -0.00006 0.00052 -0.00079 -0.00027 2.27577 A5 1.88473 -0.00002 -0.00013 -0.00001 -0.00014 1.88459 A6 2.12242 0.00009 -0.00039 0.00080 0.00041 2.12282 A7 1.87612 0.00009 0.00007 0.00018 0.00025 1.87638 A8 1.88960 -0.00002 0.00009 -0.00008 0.00001 1.88961 A9 2.35202 -0.00018 -0.00119 0.00019 -0.00099 2.35103 A10 2.04157 0.00021 0.00109 -0.00011 0.00098 2.04255 A11 1.88960 -0.00002 0.00009 -0.00008 0.00001 1.88961 A12 2.35202 -0.00018 -0.00119 0.00019 -0.00099 2.35103 A13 2.04157 0.00021 0.00110 -0.00011 0.00098 2.04255 D1 -0.00003 0.00000 0.00002 0.00009 0.00011 0.00008 D2 -3.14098 -0.00003 -0.00032 -0.00085 -0.00117 3.14103 D3 3.14141 0.00000 0.00016 -0.00032 -0.00016 3.14125 D4 0.00046 -0.00003 -0.00019 -0.00125 -0.00144 -0.00098 D5 -0.00076 0.00005 0.00064 0.00094 0.00158 0.00082 D6 -3.13986 -0.00006 -0.00105 -0.00236 -0.00341 3.13992 D7 3.14070 0.00005 0.00075 0.00058 0.00133 -3.14115 D8 0.00160 -0.00006 -0.00093 -0.00272 -0.00365 -0.00205 D9 -0.00002 0.00001 -0.00031 0.00117 0.00086 0.00084 D10 3.14087 0.00003 0.00069 -0.00090 -0.00022 3.14065 D11 -3.14103 -0.00002 -0.00062 0.00034 -0.00029 -3.14132 D12 -0.00015 0.00000 0.00037 -0.00173 -0.00136 -0.00151 D13 0.00073 -0.00005 -0.00082 -0.00019 -0.00101 -0.00027 D14 3.14034 0.00004 0.00052 0.00244 0.00297 -3.13988 D15 -0.00046 0.00003 0.00070 -0.00056 0.00015 -0.00031 D16 -3.14149 0.00001 -0.00009 0.00109 0.00101 -3.14048 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.002800 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-1.155112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001431 1.148310 0.000163 2 6 0 1.921707 1.956481 -0.000297 3 1 0 4.064917 1.389796 0.000595 4 1 0 1.853662 3.044914 -0.000411 5 8 0 1.108733 -0.255008 -0.000726 6 6 0 2.517957 -0.269003 0.000596 7 6 0 0.698120 1.093140 -0.001581 8 8 0 3.060000 -1.358052 -0.000374 9 8 0 -0.499553 1.306262 -0.001573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348682 0.000000 3 H 1.090559 2.216863 0.000000 4 H 2.216863 1.090558 2.762076 0.000000 5 O 2.356186 2.356186 3.382959 3.382959 0.000000 6 C 1.497506 2.303973 2.268194 3.379843 1.409294 7 C 2.303973 1.497507 3.379843 2.268194 1.409293 8 O 2.507047 3.504546 2.925839 4.565234 2.241461 9 O 3.504546 2.507048 4.565235 2.925840 2.241461 6 7 8 9 6 C 0.000000 7 C 2.273157 0.000000 8 O 1.216487 3.403942 0.000000 9 O 3.403943 1.216487 4.446233 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 -0.674342 1.300709 0.000009 2 6 0 0.674341 1.300709 -0.000043 3 1 0 -1.381039 2.131309 0.000149 4 1 0 1.381037 2.131310 0.000106 5 8 0 0.000000 -0.956917 -0.000181 6 6 0 -1.136579 -0.123673 -0.000768 7 6 0 1.136578 -0.123672 0.000546 8 8 0 -2.223116 -0.670733 0.000415 9 8 0 2.223117 -0.670732 -0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3985041 2.4790111 1.7867572 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 177.0198282524 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=878908. SCF Done: E(RAM1) = -0.121823825564 A.U. after 15 cycles Convg = 0.6895D-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 0.000018610 -0.000063672 0.000140852 2 6 -0.000066533 -0.000000377 -0.000132678 3 1 -0.000046368 0.000021251 0.000005616 4 1 0.000033432 -0.000038372 -0.000000396 5 8 0.000056966 0.000075936 0.000011817 6 6 -0.000095019 0.000056955 -0.000273958 7 6 0.000080632 -0.000074917 0.000223790 8 8 0.000042923 -0.000014015 0.000096315 9 8 -0.000024643 0.000037211 -0.000071358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273958 RMS 0.000092008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076415 RMS 0.000041311 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 1 2 3 4 5 6 7 8 DE= -7.63D-07 DEPred=-1.16D-06 R= 6.61D-01 SS= 1.41D+00 RLast= 7.22D-03 DXNew= 6.8069D-01 2.1659D-02 Trust test= 6.61D-01 RLast= 7.22D-03 DXMaxT set to 4.05D-01 ITU= 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00513 0.00968 0.01675 0.02167 0.03879 Eigenvalues --- 0.04363 0.09837 0.14676 0.16000 0.22722 Eigenvalues --- 0.25000 0.25787 0.28478 0.31302 0.33004 Eigenvalues --- 0.34714 0.40863 0.48310 0.68167 0.80210 Eigenvalues --- 1.15630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.59852993D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.32061 0.37327 0.05560 0.17830 0.07221 Iteration 1 RMS(Cart)= 0.00042312 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54864 -0.00004 -0.00009 0.00007 -0.00002 2.54862 R2 2.06086 -0.00004 -0.00012 0.00002 -0.00010 2.06075 R3 2.82988 -0.00006 0.00015 -0.00012 0.00003 2.82990 R4 2.06086 -0.00004 -0.00012 0.00002 -0.00011 2.06075 R5 2.82988 -0.00006 0.00015 -0.00012 0.00003 2.82990 R6 2.66318 -0.00005 -0.00002 -0.00021 -0.00023 2.66294 R7 2.66318 -0.00005 -0.00002 -0.00022 -0.00023 2.66294 R8 2.29883 0.00003 -0.00003 0.00005 0.00003 2.29885 R9 2.29883 0.00003 -0.00003 0.00005 0.00003 2.29885 A1 2.27577 -0.00003 0.00057 -0.00091 -0.00035 2.27542 A2 1.88459 0.00000 -0.00004 0.00000 -0.00004 1.88456 A3 2.12282 0.00003 -0.00053 0.00091 0.00038 2.12321 A4 2.27577 -0.00003 0.00057 -0.00091 -0.00035 2.27542 A5 1.88459 0.00000 -0.00004 0.00000 -0.00004 1.88456 A6 2.12282 0.00003 -0.00053 0.00091 0.00038 2.12320 A7 1.87638 0.00001 -0.00012 0.00023 0.00011 1.87649 A8 1.88961 -0.00001 0.00010 -0.00012 -0.00002 1.88959 A9 2.35103 -0.00003 -0.00038 0.00006 -0.00033 2.35070 A10 2.04255 0.00004 0.00028 0.00006 0.00035 2.04290 A11 1.88961 -0.00001 0.00010 -0.00012 -0.00002 1.88959 A12 2.35103 -0.00003 -0.00039 0.00006 -0.00033 2.35070 A13 2.04255 0.00004 0.00029 0.00006 0.00035 2.04290 D1 0.00008 0.00000 -0.00006 -0.00003 -0.00009 -0.00002 D2 3.14103 0.00004 0.00057 -0.00013 0.00044 3.14147 D3 3.14125 0.00003 0.00021 0.00045 0.00066 -3.14128 D4 -0.00098 0.00008 0.00085 0.00035 0.00120 0.00021 D5 0.00082 -0.00007 -0.00063 -0.00061 -0.00124 -0.00042 D6 3.13992 0.00004 0.00161 -0.00006 0.00155 3.14147 D7 -3.14115 -0.00004 -0.00039 -0.00017 -0.00056 3.14147 D8 -0.00205 0.00007 0.00186 0.00037 0.00222 0.00017 D9 0.00084 -0.00006 -0.00080 0.00002 -0.00078 0.00006 D10 3.14065 0.00002 0.00058 0.00105 0.00162 -3.14091 D11 -3.14132 -0.00002 -0.00023 -0.00008 -0.00030 3.14156 D12 -0.00151 0.00006 0.00115 0.00095 0.00210 0.00059 D13 -0.00027 0.00003 0.00012 0.00060 0.00072 0.00045 D14 -3.13988 -0.00006 -0.00167 0.00017 -0.00150 -3.14138 D15 -0.00031 0.00002 0.00039 -0.00040 -0.00001 -0.00032 D16 -3.14048 -0.00005 -0.00071 -0.00122 -0.00193 3.14077 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001534 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-5.979750D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4975 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4975 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.4093 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.4093 -DE/DX = -0.0001 ! ! R8 R(6,8) 1.2165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.392 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.9792 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.6288 -DE/DX = 0.0 ! ! A4 A(1,2,4) 130.392 -DE/DX = 0.0 ! ! A5 A(1,2,7) 107.9792 -DE/DX = 0.0 ! ! A6 A(4,2,7) 121.6288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 107.5085 -DE/DX = 0.0 ! ! A8 A(1,6,5) 108.2666 -DE/DX = 0.0 ! ! A9 A(1,6,8) 134.7039 -DE/DX = 0.0 ! ! A10 A(5,6,8) 117.0294 -DE/DX = 0.0 ! ! A11 A(2,7,5) 108.2666 -DE/DX = 0.0 ! ! A12 A(2,7,9) 134.7039 -DE/DX = 0.0 ! ! A13 A(5,7,9) 117.0294 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0044 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 179.9678 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -180.0198 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0564 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) 0.0469 -DE/DX = -0.0001 ! ! D6 D(2,1,6,8) 179.9042 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) 180.0252 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.1175 -DE/DX = 0.0001 ! ! D9 D(1,2,7,5) 0.0482 -DE/DX = -0.0001 ! ! D10 D(1,2,7,9) -180.0538 -DE/DX = 0.0 ! ! D11 D(4,2,7,5) 180.0155 -DE/DX = 0.0 ! ! D12 D(4,2,7,9) -0.0865 -DE/DX = 0.0001 ! ! D13 D(7,5,6,1) -0.0157 -DE/DX = 0.0 ! ! D14 D(7,5,6,8) -179.9018 -DE/DX = -0.0001 ! ! D15 D(6,5,7,2) -0.0178 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) 180.0636 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001431 1.148310 0.000163 2 6 0 1.921707 1.956481 -0.000297 3 1 0 4.064917 1.389796 0.000595 4 1 0 1.853662 3.044914 -0.000411 5 8 0 1.108733 -0.255008 -0.000726 6 6 0 2.517957 -0.269003 0.000596 7 6 0 0.698120 1.093140 -0.001581 8 8 0 3.060000 -1.358052 -0.000374 9 8 0 -0.499553 1.306262 -0.001573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348682 0.000000 3 H 1.090559 2.216863 0.000000 4 H 2.216863 1.090558 2.762076 0.000000 5 O 2.356186 2.356186 3.382959 3.382959 0.000000 6 C 1.497506 2.303973 2.268194 3.379843 1.409294 7 C 2.303973 1.497507 3.379843 2.268194 1.409293 8 O 2.507047 3.504546 2.925839 4.565234 2.241461 9 O 3.504546 2.507048 4.565235 2.925840 2.241461 6 7 8 9 6 C 0.000000 7 C 2.273157 0.000000 8 O 1.216487 3.403942 0.000000 9 O 3.403943 1.216487 4.446233 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 -0.674342 1.300709 0.000009 2 6 0 0.674341 1.300709 -0.000043 3 1 0 -1.381039 2.131309 0.000149 4 1 0 1.381037 2.131310 0.000106 5 8 0 0.000000 -0.956917 -0.000181 6 6 0 -1.136579 -0.123673 -0.000768 7 6 0 1.136578 -0.123672 0.000546 8 8 0 -2.223116 -0.670733 0.000415 9 8 0 2.223117 -0.670732 -0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3985041 2.4790111 1.7867572 ********************************************************************** 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 -- -1.56139 -1.46444 -1.39465 -1.28145 -0.99103 Alpha occ. eigenvalues -- -0.85096 -0.84152 -0.69440 -0.65602 -0.65401 Alpha occ. eigenvalues -- -0.61331 -0.57422 -0.56927 -0.56433 -0.47706 Alpha occ. eigenvalues -- -0.45212 -0.44337 -0.44186 Alpha virt. eigenvalues -- -0.05948 0.03456 0.03505 0.04416 0.06284 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12556 0.13332 0.17666 Alpha virt. eigenvalues -- 0.20776 0.21027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153068 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153068 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.809165 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809165 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.252299 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687710 7 C 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 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 3.687711 0.000000 0.000000 8 O 0.000000 6.223906 0.000000 9 O 0.000000 0.000000 6.223907 Mulliken atomic charges: 1 1 C -0.153068 2 C -0.153068 3 H 0.190835 4 H 0.190835 5 O -0.252299 6 C 0.312290 7 C 0.312289 8 O -0.223906 9 O -0.223907 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037767 2 C 0.037767 5 O -0.252299 6 C 0.312290 7 C 0.312289 8 O -0.223906 9 O -0.223907 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5784 Z= -0.0004 Tot= 4.5784 N-N= 1.770198282524D+02 E-N=-3.014745055366D+02 KE=-2.375798639883D+01 1|1|UNPC-CHWS-LAP18|FOpt|RAM1|ZDO|C4H2O3|JC808|23-Mar-2011|0||# opt am 1 geom=connectivity||Title Card Required||0,1|C,3.0014314578,1.1483102 904,0.0001630511|C,1.9217072803,1.956481031,-0.0002968684|H,4.06491740 43,1.3897961845,0.000594662|H,1.8536624003,3.0449144925,-0.0004110756| O,1.1087328716,-0.2550083102,-0.0007259493|C,2.5179565013,-0.269002932 7,0.0005957649|C,0.6981196583,1.0931400321,-0.0015811331|O,3.059999785 3,-1.3580522232,-0.0003743159|O,-0.4995532192,1.3062615356,-0.00157290 57||Version=IA32W-G09RevB.01|State=1-A|HF=-0.1218238|RMSD=6.895e-009|R MSF=9.201e-005|Dipole=1.0793805,1.4420616,0.0008289|PG=C01 [X(C4H2O3)] ||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 23 17:09:22 2011.