Entering Link 1 = C:\G09W\l1.exe PID= 2260. 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 20-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\2\manhA1ram209.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 a1 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63199 -1.81729 0. C 1.01922 -0.36947 0. C -0.0566 0.43609 -0.00029 C -1.3365 -0.34379 -0.00113 H 2.06901 -0.07298 0.00028 H -0.06795 1.52688 -0.00001 O -0.90373 -1.81729 0. O 1.50278 -2.95158 0. O -2.67028 0.1719 -0.00265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4987 estimate D2E/DX2 ! ! R2 R(1,7) 1.5357 estimate D2E/DX2 ! ! R3 R(1,8) 1.43 estimate D2E/DX2 ! ! R4 R(2,3) 1.344 estimate D2E/DX2 ! ! R5 R(2,5) 1.0909 estimate D2E/DX2 ! ! R6 R(3,4) 1.4988 estimate D2E/DX2 ! ! R7 R(3,6) 1.0909 estimate D2E/DX2 ! ! R8 R(4,7) 1.5357 estimate D2E/DX2 ! ! R9 R(4,9) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,7) 104.9736 estimate D2E/DX2 ! ! A2 A(2,1,8) 127.5132 estimate D2E/DX2 ! ! A3 A(7,1,8) 127.5132 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.8518 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.7447 estimate D2E/DX2 ! ! A6 A(3,2,5) 127.4035 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.8196 estimate D2E/DX2 ! ! A8 A(2,3,6) 127.4219 estimate D2E/DX2 ! ! A9 A(4,3,6) 120.7585 estimate D2E/DX2 ! ! A10 A(3,4,7) 104.9874 estimate D2E/DX2 ! ! A11 A(3,4,9) 127.5063 estimate D2E/DX2 ! ! A12 A(7,4,9) 127.5063 estimate D2E/DX2 ! ! A13 A(1,7,4) 106.3677 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -0.0132 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 179.9828 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9868 estimate D2E/DX2 ! ! D4 D(8,1,2,5) -0.0172 estimate D2E/DX2 ! ! D5 D(2,1,7,4) 0.0439 estimate D2E/DX2 ! ! D6 D(8,1,7,4) -179.9561 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0248 estimate D2E/DX2 ! ! D8 D(1,2,3,6) 179.9769 estimate D2E/DX2 ! ! D9 D(5,2,3,4) 179.9795 estimate D2E/DX2 ! ! D10 D(5,2,3,6) -0.0188 estimate D2E/DX2 ! ! D11 D(2,3,4,7) 0.0519 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -179.9481 estimate D2E/DX2 ! ! D13 D(6,3,4,7) -179.9497 estimate D2E/DX2 ! ! D14 D(6,3,4,9) 0.0503 estimate D2E/DX2 ! ! D15 D(3,4,7,1) -0.057 estimate D2E/DX2 ! ! D16 D(9,4,7,1) 179.943 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631992 -1.817289 0.000000 2 6 0 1.019220 -0.369469 0.000000 3 6 0 -0.056596 0.436088 -0.000288 4 6 0 -1.336503 -0.343793 -0.001130 5 1 0 2.069007 -0.072981 0.000282 6 1 0 -0.067953 1.526884 -0.000006 7 8 0 -0.903733 -1.817289 0.000000 8 8 0 1.502782 -2.951584 0.000000 9 8 0 -2.670278 0.171902 -0.002654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498709 0.000000 3 C 2.356239 1.343987 0.000000 4 C 2.458895 2.355863 1.498792 0.000000 5 H 2.260005 1.090852 2.185713 3.416261 0.000000 6 H 3.416638 2.185887 1.090855 2.260233 2.669488 7 O 1.535725 2.407059 2.407353 1.535735 3.446708 8 O 1.430000 2.627004 3.729340 3.855141 2.933763 9 O 3.855110 3.729006 2.627001 1.430000 4.745609 6 7 8 9 6 H 0.000000 7 O 3.447031 0.000000 8 O 4.745933 2.660440 0.000000 9 O 2.933953 2.660370 5.212543 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 1.229483 -0.153317 0.000589 2 6 0 0.671863 1.237794 0.000589 3 6 0 -0.672124 1.237996 0.000301 4 6 0 -1.229411 -0.153337 -0.000541 5 1 0 1.334604 2.104242 0.000871 6 1 0 -1.334884 2.104434 0.000583 7 8 0 0.000049 -1.073612 0.000589 8 8 0 2.606335 -0.539555 0.000589 9 8 0 -2.606207 -0.539770 -0.002065 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8439432 1.8857319 1.4783877 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 169.2370729922 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) = 0.567238144475E-01 A.U. after 18 cycles Convg = 0.3323D-08 -V/T = 1.0025 ********************************************************************** 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 -- -1.46796 -1.30341 -1.28493 -1.26310 -1.00908 Alpha occ. eigenvalues -- -0.85479 -0.80110 -0.68356 -0.62549 -0.59613 Alpha occ. eigenvalues -- -0.58725 -0.56149 -0.55736 -0.48979 -0.47875 Alpha occ. eigenvalues -- -0.44396 -0.44284 -0.42726 Alpha virt. eigenvalues -- -0.09254 -0.01426 -0.01152 0.01059 0.03805 Alpha virt. eigenvalues -- 0.05982 0.10336 0.11337 0.12013 0.13199 Alpha virt. eigenvalues -- 0.16535 0.16656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.691747 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130946 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130787 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.691838 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.805629 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805561 7 O 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 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 O 6.209669 0.000000 0.000000 8 O 0.000000 6.266902 0.000000 9 O 0.000000 0.000000 6.266921 Mulliken atomic charges: 1 1 C 0.308253 2 C -0.130946 3 C -0.130787 4 C 0.308162 5 H 0.194371 6 H 0.194439 7 O -0.209669 8 O -0.266902 9 O -0.266921 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.308253 2 C 0.063426 3 C 0.063652 4 C 0.308162 7 O -0.209669 8 O -0.266902 9 O -0.266921 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= 4.5442 Z= 0.0024 Tot= 4.5442 N-N= 1.692370729922D+02 E-N=-2.877165343759D+02 KE=-2.288768646434D+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 0.070457333 -0.141598105 -0.000014876 2 6 -0.001196110 -0.026472831 0.000009699 3 6 -0.025116845 -0.008799741 -0.000036102 4 6 -0.155776590 0.027734182 -0.000145759 5 1 0.003085444 -0.001136505 0.000006151 6 1 -0.001958511 0.002616632 -0.000009237 7 8 0.043174609 0.057690409 -0.000103115 8 8 -0.176251018 0.202095616 0.000004044 9 8 0.243581688 -0.112129657 0.000289195 ------------------------------------------------------------------- Cartesian Forces: Max 0.243581688 RMS 0.086170873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.267631913 RMS 0.066819504 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 --- 0.00447 0.00596 0.00618 0.01612 0.01637 Eigenvalues --- 0.02162 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 0.40989 0.40989 Eigenvalues --- 0.54026 RFO step: Lambda=-2.61972439D-01 EMin= 4.46567578D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.06589659 RMS(Int)= 0.00079983 Iteration 2 RMS(Cart)= 0.00128799 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83215 -0.03067 0.00000 -0.02434 -0.02434 2.80781 R2 2.90210 -0.09444 0.00000 -0.08103 -0.08102 2.82108 R3 2.70231 -0.26763 0.00000 -0.18719 -0.18719 2.51512 R4 2.53977 -0.01188 0.00000 -0.00636 -0.00637 2.53340 R5 2.06141 0.00266 0.00000 0.00205 0.00205 2.06346 R6 2.83231 -0.03069 0.00000 -0.02435 -0.02436 2.80795 R7 2.06142 0.00264 0.00000 0.00203 0.00203 2.06345 R8 2.90212 -0.09447 0.00000 -0.08105 -0.08105 2.82107 R9 2.70231 -0.26763 0.00000 -0.18718 -0.18718 2.51512 A1 1.83214 0.02911 0.00000 0.02699 0.02700 1.85913 A2 2.22552 0.00806 0.00000 0.00726 0.00726 2.23279 A3 2.22552 -0.03717 0.00000 -0.03426 -0.03426 2.19127 A4 1.95218 -0.02498 0.00000 -0.02285 -0.02286 1.92932 A5 2.10739 0.01050 0.00000 0.00921 0.00921 2.11661 A6 2.22361 0.01448 0.00000 0.01364 0.01365 2.23726 A7 1.95162 -0.02486 0.00000 -0.02273 -0.02274 1.92888 A8 2.22393 0.01442 0.00000 0.01358 0.01359 2.23752 A9 2.10763 0.01044 0.00000 0.00915 0.00916 2.11679 A10 1.83238 0.02906 0.00000 0.02695 0.02695 1.85933 A11 2.22541 0.00809 0.00000 0.00729 0.00729 2.23269 A12 2.22541 -0.03715 0.00000 -0.03424 -0.03424 2.19117 A13 1.85647 -0.00833 0.00000 -0.00836 -0.00834 1.84812 D1 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D2 3.14129 0.00001 0.00000 0.00001 0.00001 3.14130 D3 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D4 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00029 D5 0.00077 -0.00001 0.00000 -0.00001 -0.00001 0.00076 D6 -3.14083 -0.00001 0.00000 -0.00001 -0.00001 -3.14084 D7 -0.00043 0.00002 0.00000 0.00003 0.00003 -0.00040 D8 3.14119 0.00001 0.00000 0.00001 0.00001 3.14120 D9 3.14123 0.00002 0.00000 0.00002 0.00002 3.14126 D10 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00032 D11 0.00091 -0.00001 0.00000 -0.00003 -0.00003 0.00088 D12 -3.14069 -0.00001 0.00000 -0.00001 -0.00001 -3.14070 D13 -3.14071 0.00000 0.00000 -0.00001 -0.00001 -3.14072 D14 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D15 -0.00099 0.00001 0.00000 0.00002 0.00002 -0.00098 D16 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 Item Value Threshold Converged? Maximum Force 0.267632 0.000450 NO RMS Force 0.066820 0.000300 NO Maximum Displacement 0.230041 0.001800 NO RMS Displacement 0.065662 0.001200 NO Predicted change in Energy=-1.059691D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602702 -1.792872 -0.000032 2 6 0 1.019260 -0.366631 0.000000 3 6 0 -0.053888 0.436864 -0.000294 4 6 0 -1.304846 -0.365014 -0.001117 5 1 0 2.074034 -0.084177 0.000296 6 1 0 -0.080134 1.528481 -0.000017 7 8 0 -0.890136 -1.799102 -0.000053 8 8 0 1.381050 -2.872497 -0.000041 9 8 0 -2.560103 0.077419 -0.002539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485827 0.000000 3 C 2.324400 1.340616 0.000000 4 C 2.382754 2.324107 1.485902 0.000000 5 H 2.254874 1.091938 2.190785 3.390532 0.000000 6 H 3.390818 2.190916 1.091932 2.255049 2.690930 7 O 1.492851 2.387000 2.387228 1.492848 3.424511 8 O 1.330945 2.531848 3.607065 3.674439 2.873143 9 O 3.674415 3.606803 2.531861 1.330947 4.636955 6 7 8 9 6 H 0.000000 7 O 3.424750 0.000000 8 O 4.637203 2.512063 0.000000 9 O 2.873297 2.511997 4.922874 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 1.191406 -0.152661 0.000031 2 6 0 0.670203 1.238752 -0.000069 3 6 0 -0.670413 1.238907 0.000275 4 6 0 -1.191348 -0.152687 0.000081 5 1 0 1.345350 2.096951 -0.000329 6 1 0 -1.345580 2.097082 0.000639 7 8 0 0.000037 -1.052240 0.000823 8 8 0 2.461490 -0.550535 -0.000473 9 8 0 -2.461385 -0.550712 -0.000628 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8769505 2.0856417 1.6003023 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 172.4591787878 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) = -0.521632982862E-01 A.U. after 14 cycles Convg = 0.1984D-08 -V/T = 0.9978 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 0.048791509 -0.116611695 -0.000009967 2 6 0.007367449 -0.010380583 0.000011252 3 6 -0.012086310 0.003980398 -0.000022870 4 6 -0.125676875 0.013985424 -0.000104755 5 1 0.001812302 -0.001172132 0.000005496 6 1 -0.001633888 0.001395896 -0.000009394 7 8 0.032894158 0.043951936 -0.000088214 8 8 -0.128902123 0.147066154 0.000005360 9 8 0.177433777 -0.082215398 0.000213091 ------------------------------------------------------------------- Cartesian Forces: Max 0.177433777 RMS 0.064349334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.194678906 RMS 0.048796781 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-01 DEPred=-1.06D-01 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 --- 0.00444 0.00603 0.00626 0.01587 0.01643 Eigenvalues --- 0.02167 0.16000 0.16000 0.22670 0.23148 Eigenvalues --- 0.25000 0.25009 0.27751 0.28502 0.31395 Eigenvalues --- 0.31768 0.34713 0.34714 0.40989 0.43550 Eigenvalues --- 0.54970 RFO step: Lambda=-1.00432418D-02 EMin= 4.44119963D-03 Quartic linear search produced a step of 1.19833. Iteration 1 RMS(Cart)= 0.09014081 RMS(Int)= 0.01694728 Iteration 2 RMS(Cart)= 0.01696219 RMS(Int)= 0.00010545 Iteration 3 RMS(Cart)= 0.00013036 RMS(Int)= 0.00005400 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80781 -0.00876 -0.02917 0.09002 0.06088 2.86869 R2 2.82108 -0.07047 -0.09709 -0.00380 -0.10096 2.72012 R3 2.51512 -0.19468 -0.22431 -0.03459 -0.25891 2.25622 R4 2.53340 -0.00053 -0.00763 0.02992 0.02238 2.55577 R5 2.06346 0.00145 0.00246 -0.00291 -0.00045 2.06302 R6 2.80795 -0.00878 -0.02919 0.08999 0.06083 2.86878 R7 2.06345 0.00143 0.00244 -0.00288 -0.00044 2.06301 R8 2.82107 -0.07049 -0.09712 -0.00380 -0.10100 2.72008 R9 2.51512 -0.19467 -0.22431 -0.03458 -0.25889 2.25624 A1 1.85913 0.01999 0.03235 -0.02018 0.01214 1.87127 A2 2.23279 0.01334 0.00870 0.06177 0.07049 2.30327 A3 2.19127 -0.03333 -0.04105 -0.04159 -0.08262 2.10864 A4 1.92932 -0.02011 -0.02740 -0.00355 -0.03082 1.89850 A5 2.11661 0.00840 0.01104 0.00136 0.01234 2.12894 A6 2.23726 0.01171 0.01636 0.00219 0.01848 2.25574 A7 1.92888 -0.02001 -0.02725 -0.00348 -0.03061 1.89827 A8 2.23752 0.01165 0.01628 0.00215 0.01837 2.25589 A9 2.11679 0.00835 0.01097 0.00133 0.01224 2.12903 A10 1.85933 0.01995 0.03230 -0.02021 0.01205 1.87138 A11 2.23269 0.01336 0.00873 0.06177 0.07052 2.30321 A12 2.19117 -0.03331 -0.04103 -0.04156 -0.08257 2.10859 A13 1.84812 0.00019 -0.01000 0.04743 0.03724 1.88536 D1 -0.00023 0.00000 0.00000 0.00019 0.00018 -0.00005 D2 3.14130 0.00001 0.00001 0.00016 0.00016 3.14146 D3 3.14136 0.00000 0.00000 0.00001 0.00000 3.14136 D4 -0.00029 0.00000 0.00001 -0.00002 -0.00002 -0.00031 D5 0.00076 -0.00001 -0.00001 -0.00030 -0.00031 0.00045 D6 -3.14084 -0.00001 -0.00001 -0.00012 -0.00015 -3.14099 D7 -0.00040 0.00002 0.00004 0.00003 0.00006 -0.00034 D8 3.14120 0.00001 0.00002 -0.00004 -0.00002 3.14118 D9 3.14126 0.00001 0.00002 0.00006 0.00008 3.14133 D10 -0.00032 0.00000 0.00001 -0.00001 0.00000 -0.00033 D11 0.00088 -0.00002 -0.00003 -0.00023 -0.00026 0.00063 D12 -3.14070 -0.00001 -0.00001 -0.00006 -0.00006 -3.14076 D13 -3.14072 -0.00001 -0.00001 -0.00017 -0.00018 -3.14091 D14 0.00088 0.00000 0.00001 0.00001 0.00001 0.00090 D15 -0.00098 0.00001 0.00002 0.00031 0.00033 -0.00065 D16 3.14060 0.00000 0.00000 0.00014 0.00016 3.14076 Item Value Threshold Converged? Maximum Force 0.194679 0.000450 NO RMS Force 0.048797 0.000300 NO Maximum Displacement 0.391937 0.001800 NO RMS Displacement 0.097487 0.001200 NO Predicted change in Energy=-9.498620D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576875 -1.782806 -0.000037 2 6 0 1.047064 -0.339412 0.000010 3 6 0 -0.035619 0.471105 -0.000311 4 6 0 -1.287946 -0.386964 -0.001085 5 1 0 2.106629 -0.076482 0.000341 6 1 0 -0.081978 1.561817 -0.000033 7 8 0 -0.862400 -1.762024 -0.000336 8 8 0 1.173645 -2.816901 -0.000040 9 8 0 -2.448331 -0.105862 -0.002304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518046 0.000000 3 C 2.335651 1.352458 0.000000 4 C 2.329363 2.335495 1.518093 0.000000 5 H 2.291657 1.091701 2.211126 3.408745 0.000000 6 H 3.408899 2.211201 1.091697 2.291748 2.733867 7 O 1.439425 2.381151 2.381267 1.439402 3.414116 8 O 1.193938 2.480721 3.503328 3.458906 2.894885 9 O 3.458904 3.503190 2.480741 1.193949 4.555056 6 7 8 9 6 H 0.000000 7 O 3.414232 0.000000 8 O 4.555191 2.293087 0.000000 9 O 2.894959 2.293044 4.524207 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 1.164702 -0.150434 0.000061 2 6 0 0.676167 1.286855 -0.000118 3 6 0 -0.676290 1.286929 0.000192 4 6 0 -1.164661 -0.150465 0.000099 5 1 0 1.366856 2.132290 -0.000376 6 1 0 -1.367011 2.132332 0.000527 7 8 0 0.000018 -0.996279 0.000571 8 8 0 2.262135 -0.620678 -0.000307 9 8 0 -2.262073 -0.620784 -0.000459 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5231741 2.3952486 1.7519493 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 176.2783716633 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) = -0.115858167007 A.U. after 13 cycles Convg = 0.9775D-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 -0.039686646 0.066981015 -0.000027594 2 6 -0.015418781 -0.004670149 0.000012554 3 6 -0.000164004 -0.016198264 -0.000005485 4 6 0.075408910 -0.019163577 0.000079664 5 1 -0.000973016 -0.002062244 0.000002724 6 1 -0.001702269 -0.001520868 -0.000011772 7 8 0.013597433 0.018154478 -0.000026252 8 8 0.012808101 -0.041976239 0.000009036 9 8 -0.043869729 0.000455847 -0.000032875 ------------------------------------------------------------------- Cartesian Forces: Max 0.075408910 RMS 0.025101941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042758438 RMS 0.013635122 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= -6.37D-02 DEPred=-9.50D-02 R= 6.71D-01 SS= 1.41D+00 RLast= 4.36D-01 DXNew= 8.4853D-01 1.3094D+00 Trust test= 6.71D-01 RLast= 4.36D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.00630 0.00656 0.01557 0.01652 Eigenvalues --- 0.02180 0.15996 0.16000 0.22701 0.23643 Eigenvalues --- 0.25000 0.25042 0.27895 0.28502 0.31341 Eigenvalues --- 0.34710 0.34714 0.35088 0.40989 0.54592 Eigenvalues --- 0.92951 RFO step: Lambda=-1.58766994D-02 EMin= 4.27897842D-03 Quartic linear search produced a step of -0.07475. Iteration 1 RMS(Cart)= 0.04674532 RMS(Int)= 0.00118801 Iteration 2 RMS(Cart)= 0.00135530 RMS(Int)= 0.00005795 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00005794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86869 -0.01657 -0.00455 -0.03644 -0.04101 2.82768 R2 2.72012 -0.03084 0.00755 -0.12331 -0.11569 2.60443 R3 2.25622 0.04276 0.01935 0.03060 0.04995 2.30617 R4 2.55577 -0.01571 -0.00167 -0.02179 -0.02356 2.53222 R5 2.06302 -0.00144 0.00003 -0.00352 -0.00348 2.05953 R6 2.86878 -0.01658 -0.00455 -0.03650 -0.04107 2.82771 R7 2.06301 -0.00145 0.00003 -0.00353 -0.00350 2.05951 R8 2.72008 -0.03084 0.00755 -0.12334 -0.11571 2.60437 R9 2.25624 0.04274 0.01935 0.03057 0.04992 2.30616 A1 1.87127 0.00621 -0.00091 0.02904 0.02817 1.89944 A2 2.30327 0.00805 -0.00527 0.04263 0.03734 2.34062 A3 2.10864 -0.01426 0.00618 -0.07167 -0.06551 2.04313 A4 1.89850 -0.00505 0.00230 -0.02875 -0.02659 1.87191 A5 2.12894 0.00070 -0.00092 0.00357 0.00272 2.13166 A6 2.25574 0.00435 -0.00138 0.02518 0.02387 2.27961 A7 1.89827 -0.00500 0.00229 -0.02849 -0.02634 1.87193 A8 2.25589 0.00432 -0.00137 0.02504 0.02373 2.27962 A9 2.12903 0.00068 -0.00091 0.00345 0.00260 2.13163 A10 1.87138 0.00618 -0.00090 0.02892 0.02805 1.89943 A11 2.30321 0.00806 -0.00527 0.04268 0.03739 2.34060 A12 2.10859 -0.01424 0.00617 -0.07160 -0.06545 2.04315 A13 1.88536 -0.00235 -0.00278 -0.00072 -0.00330 1.88206 D1 -0.00005 -0.00001 -0.00001 0.00003 0.00001 -0.00004 D2 3.14146 0.00000 -0.00001 0.00013 0.00011 3.14157 D3 3.14136 0.00000 0.00000 0.00018 0.00018 3.14154 D4 -0.00031 0.00001 0.00000 0.00028 0.00028 -0.00004 D5 0.00045 0.00000 0.00002 -0.00042 -0.00040 0.00005 D6 -3.14099 -0.00001 0.00001 -0.00056 -0.00055 -3.14153 D7 -0.00034 0.00001 0.00000 0.00037 0.00036 0.00002 D8 3.14118 0.00001 0.00000 0.00013 0.00013 3.14131 D9 3.14133 0.00001 -0.00001 0.00027 0.00025 3.14159 D10 -0.00033 0.00000 0.00000 0.00002 0.00002 -0.00030 D11 0.00063 -0.00001 0.00002 -0.00063 -0.00061 0.00001 D12 -3.14076 -0.00001 0.00000 -0.00038 -0.00037 -3.14113 D13 -3.14091 0.00000 0.00001 -0.00041 -0.00040 -3.14131 D14 0.00090 0.00000 0.00000 -0.00017 -0.00017 0.00073 D15 -0.00065 0.00000 -0.00002 0.00063 0.00061 -0.00004 D16 3.14076 0.00001 -0.00001 0.00043 0.00043 3.14119 Item Value Threshold Converged? Maximum Force 0.042758 0.000450 NO RMS Force 0.013635 0.000300 NO Maximum Displacement 0.156994 0.001800 NO RMS Displacement 0.047634 0.001200 NO Predicted change in Energy=-8.521201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549270 -1.734742 -0.000155 2 6 0 1.050283 -0.324769 0.000076 3 6 0 -0.022486 0.478192 -0.000431 4 6 0 -1.234113 -0.399903 -0.000975 5 1 0 2.114003 -0.087517 0.000558 6 1 0 -0.094681 1.565643 -0.000235 7 8 0 -0.828824 -1.717135 -0.000749 8 8 0 1.090568 -2.828500 0.000054 9 8 0 -2.436082 -0.188797 -0.001938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496342 0.000000 3 C 2.285603 1.339993 0.000000 4 C 2.227610 2.285631 1.496359 0.000000 5 H 2.271947 1.089857 2.210117 3.362658 0.000000 6 H 3.362620 2.210112 1.089844 2.271932 2.758845 7 O 1.378206 2.338745 2.338727 1.378172 3.363910 8 O 1.220372 2.504055 3.488997 3.361877 2.925817 9 O 3.361886 3.489016 2.504060 1.220367 4.551213 6 7 8 9 6 H 0.000000 7 O 3.363866 0.000000 8 O 4.551187 2.217926 0.000000 9 O 2.925785 2.217904 4.405144 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 1.113806 -0.126943 0.000001 2 6 0 0.670014 1.302074 -0.000051 3 6 0 -0.669978 1.302077 0.000017 4 6 0 -1.113805 -0.126946 0.000139 5 1 0 1.379440 2.129421 -0.000149 6 1 0 -1.379404 2.129408 0.000243 7 8 0 -0.000020 -0.938637 0.000156 8 8 0 2.202566 -0.678224 -0.000074 9 8 0 -2.202578 -0.678190 -0.000173 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4100816 2.5322715 1.8151897 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 177.7527416180 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) = -0.119543708907 A.U. after 13 cycles Convg = 0.4043D-08 -V/T = 0.9950 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036243291 -0.014481859 0.000015513 2 6 0.012669314 -0.002724256 0.000001046 3 6 -0.006192691 0.011384628 0.000031119 4 6 -0.024091658 0.030715444 -0.000056194 5 1 0.000625900 -0.000507494 0.000000099 6 1 -0.000662043 0.000466831 -0.000011659 7 8 -0.021382771 -0.028607283 -0.000000509 8 8 0.000041672 0.002893477 0.000000800 9 8 0.002748988 0.000860511 0.000019785 ------------------------------------------------------------------- Cartesian Forces: Max 0.036243291 RMS 0.013160857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034042056 RMS 0.008851286 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= -3.69D-03 DEPred=-8.52D-03 R= 4.33D-01 Trust test= 4.33D-01 RLast= 2.26D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00645 0.00672 0.01526 0.01674 Eigenvalues --- 0.02201 0.15896 0.16000 0.21975 0.22735 Eigenvalues --- 0.25000 0.25013 0.28463 0.31265 0.32631 Eigenvalues --- 0.34711 0.34714 0.40989 0.45281 0.66960 Eigenvalues --- 0.91457 RFO step: Lambda=-1.17236332D-03 EMin= 4.23296190D-03 Quartic linear search produced a step of -0.35353. Iteration 1 RMS(Cart)= 0.01772118 RMS(Int)= 0.00007200 Iteration 2 RMS(Cart)= 0.00008062 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82768 0.00719 0.01450 -0.01088 0.00362 2.83130 R2 2.60443 0.03401 0.04090 0.01856 0.05946 2.66389 R3 2.30617 -0.00257 -0.01766 0.01527 -0.00239 2.30378 R4 2.53222 0.01949 0.00833 0.00958 0.01791 2.55013 R5 2.05953 0.00050 0.00123 -0.00031 0.00092 2.06045 R6 2.82771 0.00718 0.01452 -0.01092 0.00360 2.83131 R7 2.05951 0.00051 0.00124 -0.00030 0.00093 2.06044 R8 2.60437 0.03404 0.04091 0.01861 0.05951 2.66388 R9 2.30616 -0.00256 -0.01765 0.01528 -0.00237 2.30379 A1 1.89944 -0.00464 -0.00996 0.00311 -0.00686 1.89258 A2 2.34062 0.00080 -0.01320 0.01350 0.00030 2.34092 A3 2.04313 0.00385 0.02316 -0.01661 0.00655 2.04968 A4 1.87191 0.00538 0.00940 0.00202 0.01143 1.88334 A5 2.13166 -0.00334 -0.00096 -0.00852 -0.00949 2.12217 A6 2.27961 -0.00204 -0.00844 0.00650 -0.00194 2.27767 A7 1.87193 0.00537 0.00931 0.00211 0.01143 1.88336 A8 2.27962 -0.00204 -0.00839 0.00645 -0.00195 2.27768 A9 2.13163 -0.00333 -0.00092 -0.00855 -0.00948 2.12215 A10 1.89943 -0.00464 -0.00992 0.00306 -0.00686 1.89257 A11 2.34060 0.00080 -0.01322 0.01352 0.00030 2.34091 A12 2.04315 0.00385 0.02314 -0.01658 0.00656 2.04971 A13 1.88206 -0.00146 0.00117 -0.01029 -0.00914 1.87292 D1 -0.00004 0.00000 0.00000 0.00062 0.00063 0.00059 D2 3.14157 0.00000 -0.00004 0.00064 0.00061 -3.14100 D3 3.14154 0.00000 -0.00006 0.00094 0.00087 -3.14077 D4 -0.00004 0.00000 -0.00010 0.00096 0.00086 0.00082 D5 0.00005 0.00000 0.00014 -0.00143 -0.00129 -0.00124 D6 -3.14153 0.00000 0.00019 -0.00169 -0.00149 3.14016 D7 0.00002 -0.00001 -0.00013 0.00039 0.00027 0.00028 D8 3.14131 0.00000 -0.00005 0.00012 0.00008 3.14139 D9 3.14159 0.00000 -0.00009 0.00037 0.00028 -3.14132 D10 -0.00030 0.00000 -0.00001 0.00010 0.00009 -0.00021 D11 0.00001 0.00001 0.00022 -0.00129 -0.00108 -0.00106 D12 -3.14113 -0.00001 0.00013 -0.00185 -0.00172 3.14034 D13 -3.14131 0.00000 0.00014 -0.00106 -0.00091 3.14096 D14 0.00073 -0.00002 0.00006 -0.00161 -0.00155 -0.00082 D15 -0.00004 -0.00001 -0.00021 0.00167 0.00145 0.00141 D16 3.14119 0.00001 -0.00015 0.00213 0.00197 -3.14003 Item Value Threshold Converged? Maximum Force 0.034042 0.000450 NO RMS Force 0.008851 0.000300 NO Maximum Displacement 0.055607 0.001800 NO RMS Displacement 0.017681 0.001200 NO Predicted change in Energy=-2.529033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567133 -1.746978 -0.000310 2 6 0 1.052616 -0.329556 0.000104 3 6 0 -0.027741 0.479084 -0.000652 4 6 0 -1.250882 -0.386208 -0.001180 5 1 0 2.116349 -0.090133 0.000887 6 1 0 -0.097848 1.567166 -0.000489 7 8 0 -0.842487 -1.735418 -0.002125 8 8 0 1.119994 -2.833517 0.000765 9 8 0 -2.449195 -0.161970 -0.000795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498259 0.000000 3 C 2.304176 1.349471 0.000000 4 C 2.270875 2.304195 1.498267 0.000000 5 H 2.268305 1.090345 2.218363 3.380223 0.000000 6 H 3.380200 2.218361 1.090338 2.268294 2.765739 7 O 1.409669 2.359634 2.359626 1.409666 3.385511 8 O 1.219108 2.504868 3.505799 3.407400 2.918712 9 O 3.407416 3.505819 2.504874 1.219114 4.566110 6 7 8 9 6 H 0.000000 7 O 3.385492 0.000000 8 O 4.566088 2.248813 0.000000 9 O 2.918689 2.248833 4.458281 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 -1.135438 -0.126343 0.000110 2 6 0 -0.674745 1.299329 -0.000015 3 6 0 0.674726 1.299327 0.000240 4 6 0 1.135437 -0.126348 0.000136 5 1 0 -1.382876 2.128426 -0.000267 6 1 0 1.382863 2.128411 0.000082 7 8 0 -0.000001 -0.961774 0.001233 8 8 0 -2.229132 -0.664911 -0.000734 9 8 0 2.229149 -0.664893 -0.000829 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4142984 2.4690941 1.7828224 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 176.9192208413 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) = -0.121763226803 A.U. after 15 cycles Convg = 0.7040D-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 0.003299508 -0.004008039 -0.000005668 2 6 -0.001872530 0.000197216 -0.000009665 3 6 0.000712067 -0.001741491 0.000049239 4 6 -0.004778978 0.002040636 -0.000038609 5 1 -0.000001542 0.000078552 -0.000003309 6 1 0.000076678 0.000025452 -0.000010489 7 8 0.000867424 0.001164087 0.000054147 8 8 -0.003843478 0.004631183 -0.000020876 9 8 0.005540852 -0.002387596 -0.000014769 ------------------------------------------------------------------- Cartesian Forces: Max 0.005540852 RMS 0.002242592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005885482 RMS 0.001503112 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= -2.22D-03 DEPred=-2.53D-03 R= 8.78D-01 SS= 1.41D+00 RLast= 9.04D-02 DXNew= 1.4270D+00 2.7115D-01 Trust test= 8.78D-01 RLast= 9.04D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00645 0.00671 0.01542 0.01679 Eigenvalues --- 0.02204 0.15829 0.16000 0.21156 0.22724 Eigenvalues --- 0.25000 0.25267 0.28475 0.31301 0.32716 Eigenvalues --- 0.34713 0.34714 0.40989 0.46248 0.70630 Eigenvalues --- 1.01689 RFO step: Lambda=-1.20712798D-04 EMin= 4.26485109D-03 Quartic linear search produced a step of -0.04173. Iteration 1 RMS(Cart)= 0.00407189 RMS(Int)= 0.00001959 Iteration 2 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83130 -0.00072 -0.00015 -0.00102 -0.00117 2.83013 R2 2.66389 -0.00145 -0.00248 0.00143 -0.00105 2.66284 R3 2.30378 -0.00587 0.00010 -0.00635 -0.00625 2.29753 R4 2.55013 -0.00121 -0.00075 -0.00045 -0.00120 2.54893 R5 2.06045 0.00002 -0.00004 -0.00012 -0.00015 2.06030 R6 2.83131 -0.00072 -0.00015 -0.00104 -0.00119 2.83013 R7 2.06044 0.00002 -0.00004 -0.00010 -0.00014 2.06030 R8 2.66388 -0.00145 -0.00248 0.00143 -0.00105 2.66283 R9 2.30379 -0.00589 0.00010 -0.00638 -0.00628 2.29751 A1 1.89258 -0.00034 0.00029 -0.00277 -0.00249 1.89010 A2 2.34092 0.00169 -0.00001 0.00846 0.00845 2.34937 A3 2.04968 -0.00136 -0.00027 -0.00569 -0.00596 2.04372 A4 1.88334 0.00004 -0.00048 0.00143 0.00095 1.88429 A5 2.12217 0.00006 0.00040 -0.00083 -0.00043 2.12174 A6 2.27767 -0.00010 0.00008 -0.00060 -0.00051 2.27715 A7 1.88336 0.00004 -0.00048 0.00141 0.00093 1.88429 A8 2.27768 -0.00010 0.00008 -0.00060 -0.00051 2.27716 A9 2.12215 0.00006 0.00040 -0.00081 -0.00042 2.12173 A10 1.89257 -0.00033 0.00029 -0.00275 -0.00247 1.89010 A11 2.34091 0.00169 -0.00001 0.00846 0.00845 2.34936 A12 2.04971 -0.00136 -0.00027 -0.00571 -0.00598 2.04372 A13 1.87292 0.00058 0.00038 0.00269 0.00307 1.87599 D1 0.00059 0.00000 -0.00003 -0.00268 -0.00270 -0.00212 D2 -3.14100 0.00000 -0.00003 -0.00220 -0.00223 3.13996 D3 -3.14077 -0.00001 -0.00004 -0.00150 -0.00153 3.14088 D4 0.00082 0.00000 -0.00004 -0.00101 -0.00105 -0.00022 D5 -0.00124 0.00002 0.00005 0.00503 0.00509 0.00385 D6 3.14016 0.00002 0.00006 0.00408 0.00415 -3.13887 D7 0.00028 -0.00001 -0.00001 -0.00069 -0.00070 -0.00042 D8 3.14139 0.00001 0.00000 0.00086 0.00085 -3.14094 D9 -3.14132 -0.00001 -0.00001 -0.00123 -0.00123 3.14064 D10 -0.00021 0.00001 0.00000 0.00032 0.00032 0.00011 D11 -0.00106 0.00002 0.00004 0.00384 0.00388 0.00282 D12 3.14034 0.00001 0.00007 0.00191 0.00197 -3.14088 D13 3.14096 0.00000 0.00004 0.00246 0.00250 -3.13973 D14 -0.00082 -0.00001 0.00006 0.00053 0.00059 -0.00023 D15 0.00141 -0.00002 -0.00006 -0.00544 -0.00550 -0.00409 D16 -3.14003 -0.00002 -0.00008 -0.00388 -0.00398 3.13918 Item Value Threshold Converged? Maximum Force 0.005885 0.000450 NO RMS Force 0.001503 0.000300 NO Maximum Displacement 0.015111 0.001800 NO RMS Displacement 0.004070 0.001200 NO Predicted change in Energy=-6.424935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568786 -1.746161 -0.000410 2 6 0 1.052728 -0.328865 0.000316 3 6 0 -0.027118 0.479398 -0.000015 4 6 0 -1.250555 -0.384385 -0.001559 5 1 0 2.116259 -0.088917 0.000530 6 1 0 -0.096656 1.567443 -0.000239 7 8 0 -0.840258 -1.732434 0.001653 8 8 0 1.111997 -2.833860 -0.001077 9 8 0 -2.447246 -0.169748 -0.002995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497641 0.000000 3 C 2.303956 1.348836 0.000000 4 C 2.272539 2.303953 1.497639 0.000000 5 H 2.267407 1.090263 2.217441 3.379755 0.000000 6 H 3.379760 2.217446 1.090264 2.267403 2.764149 7 O 1.409112 2.356566 2.356566 1.409110 3.382624 8 O 1.215800 2.505696 3.503608 3.403172 2.922886 9 O 3.403165 3.503591 2.505677 1.215788 4.564222 6 7 8 9 6 H 0.000000 7 O 3.382622 0.000000 8 O 4.564242 2.241528 0.000000 9 O 2.922860 2.241522 4.445864 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 1.136270 -0.124247 -0.000275 2 6 0 0.674408 1.300396 0.000209 3 6 0 -0.674428 1.300388 0.000454 4 6 0 -1.136269 -0.124261 -0.000455 5 1 0 1.382056 2.129798 -0.000136 6 1 0 -1.382093 2.129777 0.000275 7 8 0 0.000004 -0.957607 0.002529 8 8 0 2.222939 -0.669518 -0.001239 9 8 0 -2.222925 -0.669529 -0.001258 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4033451 2.4794328 1.7873555 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 177.0373457053 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) = -0.121820200256 A.U. after 15 cycles Convg = 0.5113D-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 -0.000343194 0.001320909 0.000221308 2 6 -0.000460463 0.000085540 -0.000094766 3 6 0.000214015 -0.000417674 -0.000182643 4 6 0.001385995 0.000041576 0.000326544 5 1 0.000110754 0.000166543 0.000031238 6 1 0.000129346 0.000152331 0.000033285 7 8 -0.000009035 -0.000016929 -0.000238930 8 8 0.000581556 -0.001477544 -0.000033533 9 8 -0.001608974 0.000145249 -0.000062503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608974 RMS 0.000599339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001609417 RMS 0.000383914 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= -5.70D-05 DEPred=-6.42D-05 R= 8.87D-01 SS= 1.41D+00 RLast= 2.14D-02 DXNew= 1.4270D+00 6.4129D-02 Trust test= 8.87D-01 RLast= 2.14D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.00647 0.00671 0.01545 0.01681 Eigenvalues --- 0.02205 0.15920 0.16000 0.18085 0.22723 Eigenvalues --- 0.25000 0.25141 0.28477 0.31302 0.32578 Eigenvalues --- 0.34714 0.34765 0.40990 0.46368 0.70787 Eigenvalues --- 1.23077 RFO step: Lambda=-1.15404461D-05 EMin= 4.36571099D-03 Quartic linear search produced a step of -0.10588. Iteration 1 RMS(Cart)= 0.00370796 RMS(Int)= 0.00004006 Iteration 2 RMS(Cart)= 0.00003237 RMS(Int)= 0.00002092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83013 0.00004 0.00012 -0.00039 -0.00027 2.82986 R2 2.66284 0.00011 0.00011 0.00007 0.00018 2.66301 R3 2.29753 0.00158 0.00066 0.00018 0.00084 2.29837 R4 2.54893 -0.00028 0.00013 -0.00058 -0.00045 2.54848 R5 2.06030 0.00014 0.00002 0.00039 0.00041 2.06071 R6 2.83013 0.00004 0.00013 -0.00039 -0.00026 2.82987 R7 2.06030 0.00014 0.00001 0.00039 0.00041 2.06071 R8 2.66283 0.00011 0.00011 0.00008 0.00019 2.66302 R9 2.29751 0.00161 0.00067 0.00024 0.00090 2.29841 A1 1.89010 -0.00016 0.00026 -0.00082 -0.00061 1.88948 A2 2.34937 0.00024 -0.00089 0.00251 0.00160 2.35098 A3 2.04372 -0.00008 0.00063 -0.00168 -0.00106 2.04266 A4 1.88429 0.00011 -0.00010 0.00043 0.00031 1.88460 A5 2.12174 0.00009 0.00005 0.00055 0.00061 2.12235 A6 2.27715 -0.00020 0.00005 -0.00098 -0.00091 2.27624 A7 1.88429 0.00011 -0.00010 0.00043 0.00031 1.88460 A8 2.27716 -0.00020 0.00005 -0.00098 -0.00092 2.27624 A9 2.12173 0.00009 0.00004 0.00056 0.00061 2.12234 A10 1.89010 -0.00016 0.00026 -0.00082 -0.00063 1.88947 A11 2.34936 0.00024 -0.00089 0.00252 0.00160 2.35096 A12 2.04372 -0.00008 0.00063 -0.00168 -0.00107 2.04265 A13 1.87599 0.00010 -0.00032 0.00087 0.00049 1.87647 D1 -0.00212 0.00005 0.00029 0.01098 0.01126 0.00915 D2 3.13996 0.00003 0.00024 0.00947 0.00970 -3.13353 D3 3.14088 -0.00003 0.00016 -0.00357 -0.00342 3.13746 D4 -0.00022 -0.00005 0.00011 -0.00509 -0.00498 -0.00521 D5 0.00385 -0.00010 -0.00054 -0.01885 -0.01939 -0.01554 D6 -3.13887 -0.00004 -0.00044 -0.00721 -0.00766 3.13665 D7 -0.00042 0.00002 0.00007 0.00112 0.00119 0.00078 D8 -3.14094 -0.00002 -0.00009 -0.00190 -0.00198 3.14027 D9 3.14064 0.00004 0.00013 0.00282 0.00294 -3.13961 D10 0.00011 0.00000 -0.00003 -0.00020 -0.00023 -0.00012 D11 0.00282 -0.00009 -0.00041 -0.01287 -0.01328 -0.01046 D12 -3.14088 0.00004 -0.00021 0.00530 0.00511 -3.13577 D13 -3.13973 -0.00005 -0.00026 -0.01018 -0.01044 3.13302 D14 -0.00023 0.00008 -0.00006 0.00799 0.00794 0.00770 D15 -0.00409 0.00011 0.00058 0.01952 0.02009 0.01600 D16 3.13918 0.00002 0.00042 0.00498 0.00542 -3.13858 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.018279 0.001800 NO RMS Displacement 0.003710 0.001200 NO Predicted change in Energy=-6.682034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569173 -1.746109 0.003121 2 6 0 1.052633 -0.328801 0.000066 3 6 0 -0.027025 0.479320 -0.000592 4 6 0 -1.250617 -0.384001 0.003118 5 1 0 2.116154 -0.087831 -0.000234 6 1 0 -0.095573 1.567642 -0.001485 7 8 0 -0.839917 -1.731988 -0.008020 8 8 0 1.111162 -2.834915 0.001168 9 8 0 -2.448051 -0.170849 -0.000937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497500 0.000000 3 C 2.303909 1.348600 0.000000 4 C 2.273097 2.303914 1.497503 0.000000 5 H 2.267829 1.090478 2.216952 3.379775 0.000000 6 H 3.379771 2.216953 1.090479 2.267831 2.762668 7 O 1.409204 2.356002 2.355999 1.409208 3.382554 8 O 1.216246 2.506797 3.504230 3.403672 2.925147 9 O 3.403689 3.504247 2.506809 1.216264 4.564961 6 7 8 9 6 H 0.000000 7 O 3.382551 0.000000 8 O 4.564945 2.241259 0.000000 9 O 2.925150 2.241272 4.445813 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 -1.136551 -0.123733 -0.003392 2 6 0 -0.674307 1.300632 0.001019 3 6 0 0.674293 1.300634 0.001134 4 6 0 1.136546 -0.123728 -0.004305 5 1 0 -1.381342 2.130838 0.002504 6 1 0 1.381326 2.130843 0.002642 7 8 0 0.000001 -0.956806 0.006389 8 8 0 -2.222899 -0.670634 -0.001593 9 8 0 2.222914 -0.670624 -0.001281 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3997267 2.4793770 1.7870566 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 177.0284922337 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) = -0.121804412432 A.U. after 15 cycles Convg = 0.9938D-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 -0.000243362 0.000474415 -0.001489736 2 6 0.000087208 -0.000092796 0.000590310 3 6 -0.000116080 0.000059112 0.000799520 4 6 0.000493161 -0.000096022 -0.001846741 5 1 0.000002216 0.000076448 -0.000101216 6 1 0.000072649 0.000023099 -0.000099195 7 8 -0.000056462 -0.000066669 0.001228727 8 8 0.000281747 -0.000499470 0.000400496 9 8 -0.000521076 0.000121883 0.000517834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846741 RMS 0.000601858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000579826 RMS 0.000246507 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= 1.58D-05 DEPred=-6.68D-06 R=-2.36D+00 Trust test=-2.36D+00 RLast= 3.91D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 1 1 0 Eigenvalues --- 0.00519 0.00648 0.01531 0.01660 0.02203 Eigenvalues --- 0.04202 0.08420 0.16000 0.16092 0.22722 Eigenvalues --- 0.24969 0.24997 0.28477 0.31302 0.32849 Eigenvalues --- 0.34714 0.34760 0.40992 0.46161 0.70856 Eigenvalues --- 1.10884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.64203217D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.22830 0.77170 Iteration 1 RMS(Cart)= 0.00260388 RMS(Int)= 0.00002032 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82986 0.00003 0.00021 -0.00023 -0.00002 2.82984 R2 2.66301 0.00008 -0.00014 0.00019 0.00006 2.66307 R3 2.29837 0.00057 -0.00065 0.00101 0.00035 2.29873 R4 2.54848 0.00006 0.00034 -0.00040 -0.00006 2.54842 R5 2.06071 0.00002 -0.00031 0.00041 0.00010 2.06080 R6 2.82987 0.00003 0.00020 -0.00022 -0.00003 2.82984 R7 2.06071 0.00002 -0.00031 0.00041 0.00010 2.06080 R8 2.66302 0.00007 -0.00014 0.00020 0.00005 2.66307 R9 2.29841 0.00053 -0.00070 0.00105 0.00035 2.29876 A1 1.88948 0.00000 0.00047 -0.00050 -0.00002 1.88946 A2 2.35098 -0.00003 -0.00124 0.00142 0.00017 2.35115 A3 2.04266 0.00003 0.00082 -0.00089 -0.00008 2.04258 A4 1.88460 0.00001 -0.00024 0.00028 0.00005 1.88465 A5 2.12235 0.00007 -0.00047 0.00069 0.00021 2.12256 A6 2.27624 -0.00008 0.00071 -0.00097 -0.00027 2.27597 A7 1.88460 0.00000 -0.00024 0.00028 0.00005 1.88465 A8 2.27624 -0.00008 0.00071 -0.00098 -0.00027 2.27597 A9 2.12234 0.00007 -0.00047 0.00069 0.00022 2.12256 A10 1.88947 0.00001 0.00048 -0.00051 -0.00001 1.88946 A11 2.35096 -0.00003 -0.00124 0.00143 0.00019 2.35115 A12 2.04265 0.00003 0.00083 -0.00089 -0.00007 2.04258 A13 1.87647 -0.00001 -0.00037 0.00043 0.00008 1.87655 D1 0.00915 -0.00030 -0.00869 -0.00012 -0.00881 0.00034 D2 -3.13353 -0.00027 -0.00749 -0.00078 -0.00827 3.14139 D3 3.13746 0.00033 0.00264 0.00362 0.00627 -3.13946 D4 -0.00521 0.00036 0.00385 0.00296 0.00681 0.00160 D5 -0.01554 0.00055 0.01496 -0.00041 0.01455 -0.00099 D6 3.13665 0.00004 0.00591 -0.00341 0.00252 3.13917 D7 0.00078 -0.00006 -0.00092 0.00056 -0.00036 0.00042 D8 3.14027 0.00003 0.00153 -0.00091 0.00061 3.14087 D9 -3.13961 -0.00009 -0.00227 0.00130 -0.00096 -3.14057 D10 -0.00012 0.00000 0.00018 -0.00017 0.00000 -0.00012 D11 -0.01046 0.00040 0.01024 -0.00083 0.00941 -0.00105 D12 -3.13577 -0.00037 -0.00394 -0.00348 -0.00743 3.13998 D13 3.13302 0.00032 0.00806 0.00049 0.00855 3.14156 D14 0.00770 -0.00045 -0.00613 -0.00216 -0.00830 -0.00059 D15 0.01600 -0.00058 -0.01551 0.00074 -0.01476 0.00124 D16 -3.13858 0.00003 -0.00418 0.00288 -0.00132 -3.13990 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.010881 0.001800 NO RMS Displacement 0.002604 0.001200 NO Predicted change in Energy=-1.977371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569227 -1.746130 -0.000785 2 6 0 1.052609 -0.328806 -0.000222 3 6 0 -0.027021 0.479298 -0.000889 4 6 0 -1.250651 -0.383955 -0.001310 5 1 0 2.116115 -0.087540 0.001088 6 1 0 -0.095280 1.567690 -0.000181 7 8 0 -0.839937 -1.732013 -0.002262 8 8 0 1.111177 -2.835165 0.001295 9 8 0 -2.448299 -0.170908 -0.000529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497487 0.000000 3 C 2.303919 1.348567 0.000000 4 C 2.273209 2.303920 1.497489 0.000000 5 H 2.267992 1.090530 2.216832 3.379790 0.000000 6 H 3.379789 2.216832 1.090531 2.267994 2.762255 7 O 1.409235 2.355997 2.355998 1.409237 3.382683 8 O 1.216434 2.507044 3.504449 3.403920 2.925636 9 O 3.403937 3.504467 2.507061 1.216450 4.565176 6 7 8 9 6 H 0.000000 7 O 3.382685 0.000000 8 O 4.565158 2.241384 0.000000 9 O 2.925649 2.241402 4.446138 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 -1.136606 -0.123663 0.000599 2 6 0 -0.674291 1.300672 0.000116 3 6 0 0.674276 1.300678 0.000257 4 6 0 1.136603 -0.123656 0.000239 5 1 0 -1.381138 2.131107 -0.000768 6 1 0 1.381117 2.131119 -0.000576 7 8 0 0.000000 -0.956772 0.001482 8 8 0 -2.223060 -0.670769 -0.001156 9 8 0 2.223077 -0.670760 -0.001065 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3990598 2.4790923 1.7868436 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 177.0230536179 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) = -0.121823902511 A.U. after 11 cycles Convg = 0.8742D-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 -0.000132146 0.000149113 0.000117964 2 6 0.000164640 -0.000133687 -0.000025801 3 6 -0.000177578 0.000120003 0.000079360 4 6 0.000150245 -0.000080983 -0.000037829 5 1 -0.000024443 0.000047474 -0.000025515 6 1 0.000052382 -0.000010402 -0.000026978 7 8 -0.000033415 -0.000036096 0.000008105 8 8 0.000100122 -0.000112523 -0.000068923 9 8 -0.000099806 0.000057101 -0.000020383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177578 RMS 0.000092835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000145227 RMS 0.000046318 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= -1.95D-05 DEPred=-1.98D-05 R= 9.86D-01 SS= 1.41D+00 RLast= 3.09D-02 DXNew= 7.1352D-01 9.2808D-02 Trust test= 9.86D-01 RLast= 3.09D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 0 1 1 0 Eigenvalues --- 0.00572 0.00670 0.01564 0.01767 0.02203 Eigenvalues --- 0.04361 0.13520 0.16000 0.17445 0.22722 Eigenvalues --- 0.25000 0.25302 0.28478 0.31302 0.32948 Eigenvalues --- 0.34714 0.34861 0.41005 0.46416 0.71203 Eigenvalues --- 1.16288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.09029599D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86679 0.02644 0.10677 Iteration 1 RMS(Cart)= 0.00138608 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82984 0.00000 0.00003 -0.00007 -0.00004 2.82980 R2 2.66307 0.00003 -0.00003 0.00006 0.00003 2.66310 R3 2.29873 0.00015 -0.00014 0.00043 0.00030 2.29902 R4 2.54842 0.00010 0.00006 0.00004 0.00010 2.54852 R5 2.06080 -0.00001 -0.00006 0.00009 0.00003 2.06083 R6 2.82984 -0.00001 0.00003 -0.00008 -0.00005 2.82980 R7 2.06080 -0.00001 -0.00006 0.00008 0.00003 2.06083 R8 2.66307 0.00002 -0.00003 0.00004 0.00002 2.66309 R9 2.29876 0.00011 -0.00014 0.00037 0.00022 2.29898 A1 1.88946 0.00003 0.00007 -0.00001 0.00006 1.88952 A2 2.35115 -0.00006 -0.00019 0.00013 -0.00007 2.35108 A3 2.04258 0.00003 0.00012 -0.00012 0.00000 2.04258 A4 1.88465 -0.00002 -0.00004 0.00001 -0.00003 1.88463 A5 2.12256 0.00006 -0.00009 0.00053 0.00043 2.12299 A6 2.27597 -0.00004 0.00013 -0.00054 -0.00040 2.27556 A7 1.88465 -0.00002 -0.00004 0.00001 -0.00003 1.88463 A8 2.27597 -0.00004 0.00013 -0.00054 -0.00040 2.27557 A9 2.12256 0.00006 -0.00009 0.00053 0.00043 2.12299 A10 1.88946 0.00004 0.00007 0.00000 0.00007 1.88953 A11 2.35115 -0.00006 -0.00020 0.00013 -0.00007 2.35108 A12 2.04258 0.00003 0.00012 -0.00013 0.00000 2.04258 A13 1.87655 -0.00003 -0.00006 -0.00001 -0.00008 1.87647 D1 0.00034 0.00002 -0.00003 0.00001 -0.00002 0.00032 D2 3.14139 0.00003 0.00007 0.00062 0.00068 -3.14111 D3 -3.13946 -0.00004 -0.00047 -0.00450 -0.00497 3.13876 D4 0.00160 -0.00003 -0.00037 -0.00389 -0.00426 -0.00267 D5 -0.00099 0.00000 0.00013 0.00149 0.00162 0.00063 D6 3.13917 0.00005 0.00048 0.00508 0.00556 -3.13845 D7 0.00042 -0.00003 -0.00008 -0.00141 -0.00149 -0.00107 D8 3.14087 0.00002 0.00013 0.00087 0.00100 -3.14131 D9 -3.14057 -0.00004 -0.00019 -0.00210 -0.00228 3.14033 D10 -0.00012 0.00000 0.00002 0.00018 0.00021 0.00009 D11 -0.00105 0.00003 0.00016 0.00237 0.00254 0.00149 D12 3.13998 0.00003 0.00045 0.00130 0.00174 -3.14146 D13 3.14156 -0.00001 -0.00002 0.00034 0.00031 -3.14131 D14 -0.00059 -0.00001 0.00026 -0.00074 -0.00048 -0.00108 D15 0.00124 -0.00001 -0.00018 -0.00232 -0.00250 -0.00126 D16 -3.13990 -0.00002 -0.00040 -0.00147 -0.00187 3.14141 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004691 0.001800 NO RMS Displacement 0.001386 0.001200 NO Predicted change in Energy=-5.830428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569176 -1.746159 0.000823 2 6 0 1.052589 -0.328867 0.000437 3 6 0 -0.027082 0.479266 0.000004 4 6 0 -1.250666 -0.384007 -0.001432 5 1 0 2.116013 -0.087167 0.000368 6 1 0 -0.094902 1.567701 -0.000593 7 8 0 -0.840006 -1.732090 0.000176 8 8 0 1.111240 -2.835313 -0.001188 9 8 0 -2.448423 -0.170894 -0.002390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497467 0.000000 3 C 2.303919 1.348618 0.000000 4 C 2.273167 2.303916 1.497464 0.000000 5 H 2.268251 1.090546 2.216688 3.379741 0.000000 6 H 3.379744 2.216688 1.090546 2.268249 2.761654 7 O 1.409252 2.356046 2.356044 1.409246 3.382872 8 O 1.216591 2.507133 3.504599 3.404042 2.926069 9 O 3.404023 3.504576 2.507111 1.216569 4.565205 6 7 8 9 6 H 0.000000 7 O 3.382869 0.000000 8 O 4.565229 2.241531 0.000000 9 O 2.926052 2.241506 4.446384 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 1.136582 -0.123650 0.001016 2 6 0 0.674299 1.300675 0.000120 3 6 0 -0.674319 1.300668 0.000205 4 6 0 -1.136584 -0.123660 -0.000367 5 1 0 1.380813 2.131414 -0.000621 6 1 0 -1.380841 2.131400 -0.000523 7 8 0 -0.000002 -0.956817 0.001206 8 8 0 2.223203 -0.670774 -0.001148 9 8 0 -2.223182 -0.670785 -0.000645 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3987164 2.4789032 1.7867184 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 177.0193186415 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) = -0.121823666042 A.U. after 15 cycles Convg = 0.5813D-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 0.000021181 -0.000141311 -0.000289154 2 6 0.000116759 -0.000093211 0.000119332 3 6 -0.000118641 0.000085765 -0.000174881 4 6 -0.000101803 -0.000022391 0.000239407 5 1 -0.000028196 0.000007289 0.000026810 6 1 0.000015118 -0.000024874 0.000020747 7 8 0.000007023 -0.000005381 -0.000010942 8 8 -0.000063615 0.000191321 0.000122978 9 8 0.000152175 0.000002793 -0.000054297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289154 RMS 0.000113156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000199828 RMS 0.000057272 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= 2.36D-07 DEPred=-5.83D-07 R=-4.06D-01 Trust test=-4.06D-01 RLast= 1.03D-02 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 1 0 1 1 0 Eigenvalues --- 0.00511 0.00950 0.01604 0.02177 0.03929 Eigenvalues --- 0.04267 0.11393 0.16000 0.17683 0.22722 Eigenvalues --- 0.25000 0.25483 0.28482 0.31303 0.32840 Eigenvalues --- 0.34714 0.35085 0.41095 0.46411 0.71204 Eigenvalues --- 1.07413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.06129929D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41440 0.58590 -0.00090 0.00060 Iteration 1 RMS(Cart)= 0.00049203 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82980 -0.00003 0.00002 -0.00006 -0.00003 2.82977 R2 2.66310 -0.00001 -0.00002 0.00002 0.00000 2.66310 R3 2.29902 -0.00020 -0.00017 0.00016 -0.00002 2.29901 R4 2.54852 0.00007 -0.00006 0.00013 0.00007 2.54859 R5 2.06083 -0.00003 -0.00002 -0.00001 -0.00003 2.06081 R6 2.82980 -0.00003 0.00003 -0.00006 -0.00003 2.82977 R7 2.06083 -0.00003 -0.00002 -0.00001 -0.00003 2.06081 R8 2.66309 -0.00001 -0.00001 0.00002 0.00001 2.66309 R9 2.29898 -0.00015 -0.00013 0.00014 0.00001 2.29899 A1 1.88952 0.00003 -0.00004 0.00008 0.00004 1.88957 A2 2.35108 -0.00005 0.00004 -0.00013 -0.00009 2.35099 A3 2.04258 0.00002 0.00000 0.00005 0.00005 2.04263 A4 1.88463 -0.00002 0.00002 -0.00004 -0.00002 1.88461 A5 2.12299 0.00002 -0.00025 0.00040 0.00015 2.12314 A6 2.27556 0.00000 0.00024 -0.00037 -0.00013 2.27544 A7 1.88463 -0.00002 0.00002 -0.00004 -0.00002 1.88461 A8 2.27557 -0.00001 0.00024 -0.00037 -0.00013 2.27544 A9 2.12299 0.00002 -0.00025 0.00040 0.00015 2.12314 A10 1.88953 0.00002 -0.00004 0.00008 0.00004 1.88957 A11 2.35108 -0.00005 0.00004 -0.00013 -0.00009 2.35099 A12 2.04258 0.00002 0.00000 0.00005 0.00005 2.04262 A13 1.87647 -0.00001 0.00004 -0.00009 -0.00004 1.87643 D1 0.00032 -0.00007 0.00000 -0.00136 -0.00135 -0.00104 D2 -3.14111 -0.00005 -0.00041 -0.00034 -0.00075 3.14133 D3 3.13876 0.00006 0.00291 -0.00046 0.00245 3.14121 D4 -0.00267 0.00008 0.00250 0.00055 0.00305 0.00039 D5 0.00063 0.00002 -0.00093 0.00150 0.00057 0.00119 D6 -3.13845 -0.00008 -0.00325 0.00078 -0.00247 -3.14092 D7 -0.00107 0.00008 0.00087 0.00065 0.00152 0.00045 D8 -3.14131 0.00001 -0.00058 0.00116 0.00058 -3.14073 D9 3.14033 0.00007 0.00133 -0.00049 0.00085 3.14118 D10 0.00009 0.00000 -0.00012 0.00003 -0.00009 0.00000 D11 0.00149 -0.00007 -0.00148 0.00026 -0.00121 0.00028 D12 -3.14146 0.00000 -0.00103 0.00270 0.00168 -3.13978 D13 -3.14131 -0.00001 -0.00017 -0.00020 -0.00037 3.14151 D14 -0.00108 0.00006 0.00028 0.00224 0.00252 0.00144 D15 -0.00126 0.00003 0.00145 -0.00111 0.00034 -0.00093 D16 3.14141 -0.00003 0.00109 -0.00306 -0.00197 3.13944 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002142 0.001800 NO RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-6.302867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569146 -1.746172 -0.000311 2 6 0 1.052584 -0.328908 0.000414 3 6 0 -0.027118 0.479249 -0.000120 4 6 0 -1.250671 -0.384040 -0.000571 5 1 0 2.115964 -0.087074 0.000508 6 1 0 -0.094795 1.567678 -0.000585 7 8 0 -0.840036 -1.732135 0.000098 8 8 0 1.111281 -2.835283 -0.000561 9 8 0 -2.448416 -0.170845 -0.002669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497449 0.000000 3 C 2.303916 1.348657 0.000000 4 C 2.273134 2.303916 1.497448 0.000000 5 H 2.268315 1.090531 2.216646 3.379707 0.000000 6 H 3.379707 2.216646 1.090531 2.268315 2.761459 7 O 1.409251 2.356068 2.356067 1.409249 3.382921 8 O 1.216583 2.507063 3.504579 3.404029 2.926097 9 O 3.404018 3.504568 2.507053 1.216573 4.565149 6 7 8 9 6 H 0.000000 7 O 3.382920 0.000000 8 O 4.565160 2.241556 0.000000 9 O 2.926090 2.241544 4.446423 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 1.136566 -0.123674 -0.000153 2 6 0 0.674324 1.300645 0.000138 3 6 0 -0.674333 1.300642 0.000160 4 6 0 -1.136568 -0.123679 0.000527 5 1 0 1.380723 2.131463 -0.000426 6 1 0 -1.380736 2.131456 -0.000378 7 8 0 -0.000001 -0.956863 0.001091 8 8 0 2.223217 -0.670724 -0.000612 9 8 0 -2.223206 -0.670729 -0.000882 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988841 2.4788801 1.7867191 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 177.0193045750 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) = -0.121824038988 A.U. after 10 cycles Convg = 0.5159D-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 0.000033263 -0.000135654 0.000136499 2 6 0.000064159 -0.000050096 -0.000099475 3 6 -0.000064637 0.000047419 0.000029977 4 6 -0.000120817 -0.000007798 -0.000113480 5 1 -0.000017209 -0.000002456 0.000018311 6 1 0.000002509 -0.000017044 0.000022727 7 8 0.000010951 0.000008200 -0.000032220 8 8 -0.000062876 0.000166288 -0.000024109 9 8 0.000154657 -0.000008860 0.000061771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166288 RMS 0.000075080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000176878 RMS 0.000043925 Search for a local minimum. Step number 10 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -3.73D-07 DEPred=-6.30D-07 R= 5.92D-01 Trust test= 5.92D-01 RLast= 6.51D-03 DXMaxT set to 2.12D-01 ITU= 0 -1 1 -1 1 1 0 1 1 0 Eigenvalues --- 0.00808 0.00996 0.02167 0.02452 0.04275 Eigenvalues --- 0.05265 0.10225 0.16000 0.17106 0.22722 Eigenvalues --- 0.25000 0.25282 0.28483 0.31303 0.32552 Eigenvalues --- 0.34714 0.35141 0.41123 0.45523 0.70958 Eigenvalues --- 1.11910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.20020987D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.38499 0.24879 0.33178 0.00882 0.02562 Iteration 1 RMS(Cart)= 0.00051763 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82977 -0.00002 0.00004 -0.00005 -0.00001 2.82976 R2 2.66310 -0.00002 -0.00002 -0.00001 -0.00002 2.66308 R3 2.29901 -0.00018 -0.00013 0.00002 -0.00012 2.29889 R4 2.54859 0.00004 -0.00007 0.00012 0.00005 2.54864 R5 2.06081 -0.00002 -0.00001 -0.00004 -0.00005 2.06076 R6 2.82977 -0.00002 0.00004 -0.00005 0.00000 2.82976 R7 2.06081 -0.00002 -0.00001 -0.00004 -0.00005 2.06076 R8 2.66309 -0.00001 -0.00002 0.00000 -0.00002 2.66308 R9 2.29899 -0.00015 -0.00012 0.00003 -0.00009 2.29890 A1 1.88957 0.00001 -0.00003 0.00008 0.00005 1.88961 A2 2.35099 -0.00003 0.00003 -0.00018 -0.00014 2.35085 A3 2.04263 0.00001 0.00000 0.00010 0.00010 2.04272 A4 1.88461 -0.00001 0.00001 -0.00004 -0.00003 1.88458 A5 2.12314 0.00001 -0.00027 0.00025 -0.00003 2.12312 A6 2.27544 0.00000 0.00026 -0.00021 0.00005 2.27549 A7 1.88461 -0.00001 0.00001 -0.00004 -0.00003 1.88458 A8 2.27544 0.00000 0.00026 -0.00021 0.00005 2.27549 A9 2.12314 0.00001 -0.00027 0.00025 -0.00003 2.12312 A10 1.88957 0.00001 -0.00003 0.00008 0.00004 1.88961 A11 2.35099 -0.00003 0.00003 -0.00018 -0.00014 2.35085 A12 2.04262 0.00001 0.00000 0.00010 0.00010 2.04273 A13 1.87643 -0.00001 0.00004 -0.00007 -0.00004 1.87640 D1 -0.00104 0.00004 0.00086 0.00018 0.00103 -0.00001 D2 3.14133 0.00001 0.00025 0.00000 0.00025 3.14157 D3 3.14121 0.00000 0.00018 0.00024 0.00043 -3.14155 D4 0.00039 -0.00004 -0.00042 0.00006 -0.00036 0.00003 D5 0.00119 -0.00003 -0.00095 -0.00022 -0.00116 0.00003 D6 -3.14092 0.00001 -0.00041 -0.00027 -0.00068 3.14159 D7 0.00045 -0.00004 -0.00041 -0.00006 -0.00047 -0.00002 D8 -3.14073 -0.00004 -0.00069 -0.00017 -0.00086 -3.14159 D9 3.14118 0.00000 0.00027 0.00013 0.00041 3.14159 D10 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 D11 0.00028 0.00002 -0.00017 -0.00007 -0.00024 0.00004 D12 -3.13978 -0.00003 -0.00154 -0.00023 -0.00178 -3.14156 D13 3.14151 0.00002 0.00009 0.00002 0.00011 -3.14157 D14 0.00144 -0.00003 -0.00129 -0.00014 -0.00143 0.00001 D15 -0.00093 0.00000 0.00070 0.00018 0.00088 -0.00005 D16 3.13944 0.00005 0.00180 0.00031 0.00211 3.14156 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001878 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-1.931349D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569114 -1.746178 -0.000188 2 6 0 1.052588 -0.328928 0.000119 3 6 0 -0.027136 0.479245 -0.000395 4 6 0 -1.250666 -0.384074 -0.001087 5 1 0 2.115955 -0.087156 0.000683 6 1 0 -0.094869 1.567645 -0.000384 7 8 0 -0.840056 -1.732168 -0.000896 8 8 0 1.111351 -2.835170 0.000078 9 8 0 -2.448341 -0.170744 -0.001726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497446 0.000000 3 C 2.303914 1.348684 0.000000 4 C 2.273087 2.303914 1.497446 0.000000 5 H 2.268275 1.090506 2.216675 3.379689 0.000000 6 H 3.379689 2.216675 1.090506 2.268276 2.761542 7 O 1.409239 2.356095 2.356095 1.409240 3.382908 8 O 1.216521 2.506930 3.504496 3.403967 2.925886 9 O 3.403973 3.504502 2.506935 1.216526 4.565062 6 7 8 9 6 H 0.000000 7 O 3.382909 0.000000 8 O 4.565057 2.241562 0.000000 9 O 2.925890 2.241568 4.446411 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 1.136544 -0.123724 -0.000016 2 6 0 0.674344 1.300605 -0.000012 3 6 0 -0.674340 1.300607 0.000017 4 6 0 -1.136543 -0.123723 0.000000 5 1 0 1.380774 2.131364 -0.000016 6 1 0 -1.380768 2.131367 0.000028 7 8 0 0.000001 -0.956925 0.000020 8 8 0 2.223203 -0.670621 0.000001 9 8 0 -2.223208 -0.670619 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3993357 2.4788979 1.7867630 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 177.0206258555 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) = -0.121824239955 A.U. after 10 cycles Convg = 0.5705D-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 0.000008615 -0.000028529 0.000004383 2 6 0.000012325 -0.000018079 0.000000250 3 6 -0.000021623 0.000006490 -0.000003247 4 6 -0.000038993 0.000001006 0.000002891 5 1 -0.000002723 0.000004966 -0.000000151 6 1 0.000005462 -0.000001165 0.000000539 7 8 0.000003158 0.000007745 -0.000002867 8 8 -0.000014907 0.000034517 -0.000001606 9 8 0.000048685 -0.000006952 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048685 RMS 0.000016569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049149 RMS 0.000010574 Search for a local minimum. Step number 11 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -2.01D-07 DEPred=-1.93D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.87D-03 DXMaxT set to 2.12D-01 ITU= 0 0 -1 1 -1 1 1 0 1 1 0 Eigenvalues --- 0.00809 0.00992 0.02171 0.02468 0.04406 Eigenvalues --- 0.05281 0.09659 0.16000 0.16727 0.22723 Eigenvalues --- 0.25000 0.25518 0.28490 0.31303 0.33328 Eigenvalues --- 0.34714 0.35350 0.41300 0.45639 0.70640 Eigenvalues --- 1.20479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13178 -0.05870 -0.03481 -0.04042 0.00215 Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82976 -0.00001 0.00000 -0.00001 -0.00001 2.82975 R2 2.66308 0.00000 0.00000 0.00000 0.00000 2.66307 R3 2.29889 -0.00004 -0.00001 -0.00001 -0.00002 2.29887 R4 2.54864 0.00001 0.00002 0.00001 0.00002 2.54867 R5 2.06076 0.00000 -0.00001 0.00000 0.00000 2.06075 R6 2.82976 -0.00001 0.00000 -0.00001 -0.00002 2.82975 R7 2.06076 0.00000 -0.00001 0.00000 0.00000 2.06075 R8 2.66308 -0.00001 0.00000 -0.00001 -0.00001 2.66307 R9 2.29890 -0.00005 0.00000 -0.00005 -0.00005 2.29885 A1 1.88961 0.00000 0.00001 -0.00002 -0.00001 1.88961 A2 2.35085 0.00000 -0.00003 0.00002 -0.00001 2.35084 A3 2.04272 0.00000 0.00002 0.00000 0.00002 2.04274 A4 1.88458 0.00000 -0.00001 0.00000 0.00000 1.88458 A5 2.12312 0.00001 0.00002 0.00004 0.00006 2.12318 A6 2.27549 0.00000 -0.00002 -0.00004 -0.00006 2.27543 A7 1.88458 0.00000 -0.00001 0.00000 0.00000 1.88458 A8 2.27549 0.00000 -0.00002 -0.00004 -0.00006 2.27543 A9 2.12312 0.00001 0.00002 0.00004 0.00006 2.12318 A10 1.88961 0.00000 0.00001 -0.00001 0.00000 1.88961 A11 2.35085 0.00000 -0.00003 0.00002 -0.00001 2.35084 A12 2.04273 0.00000 0.00002 0.00000 0.00001 2.04274 A13 1.87640 0.00000 -0.00001 0.00002 0.00001 1.87641 D1 -0.00001 0.00000 0.00006 -0.00007 -0.00001 -0.00002 D2 3.14157 0.00000 0.00002 0.00000 0.00002 -3.14159 D3 -3.14155 0.00000 0.00003 -0.00010 -0.00007 3.14157 D4 0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00001 D5 0.00003 0.00000 -0.00008 0.00005 -0.00003 0.00000 D6 3.14159 0.00000 -0.00006 0.00008 0.00002 -3.14158 D7 -0.00002 0.00000 -0.00001 0.00005 0.00005 0.00002 D8 -3.14159 0.00000 -0.00003 0.00004 0.00000 -3.14159 D9 3.14159 0.00000 0.00003 -0.00002 0.00001 -3.14159 D10 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00002 D11 0.00004 0.00000 -0.00004 -0.00002 -0.00007 -0.00002 D12 -3.14156 0.00000 -0.00003 -0.00004 -0.00007 3.14156 D13 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14159 D14 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 D15 -0.00005 0.00000 0.00008 -0.00002 0.00006 0.00001 D16 3.14156 0.00000 0.00007 -0.00001 0.00006 -3.14157 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-2.781514D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4974 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4092 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2165 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3487 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4974 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,7) 1.4092 -DE/DX = 0.0 ! ! R9 R(4,9) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.2667 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.6938 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.0395 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9785 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.6456 -DE/DX = 0.0 ! ! A6 A(3,2,5) 130.3759 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.9785 -DE/DX = 0.0 ! ! A8 A(2,3,6) 130.3759 -DE/DX = 0.0 ! ! A9 A(4,3,6) 121.6456 -DE/DX = 0.0 ! ! A10 A(3,4,7) 108.2667 -DE/DX = 0.0 ! ! A11 A(3,4,9) 134.6937 -DE/DX = 0.0 ! ! A12 A(7,4,9) 117.0396 -DE/DX = 0.0 ! ! A13 A(1,7,4) 107.5096 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -180.0012 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0025 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 0.0016 -DE/DX = 0.0 ! ! D5 D(2,1,7,4) 0.0019 -DE/DX = 0.0 ! ! D6 D(8,1,7,4) -180.0003 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0013 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) -180.0 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) -180.0003 -DE/DX = 0.0 ! ! D10 D(5,2,3,6) 0.001 -DE/DX = 0.0 ! ! D11 D(2,3,4,7) 0.0025 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 180.0019 -DE/DX = 0.0 ! ! D13 D(6,3,4,7) 180.0013 -DE/DX = 0.0 ! ! D14 D(6,3,4,9) 0.0006 -DE/DX = 0.0 ! ! D15 D(3,4,7,1) -0.0027 -DE/DX = 0.0 ! ! D16 D(9,4,7,1) -180.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569114 -1.746178 -0.000188 2 6 0 1.052588 -0.328928 0.000119 3 6 0 -0.027136 0.479245 -0.000395 4 6 0 -1.250666 -0.384074 -0.001087 5 1 0 2.115955 -0.087156 0.000683 6 1 0 -0.094869 1.567645 -0.000384 7 8 0 -0.840056 -1.732168 -0.000896 8 8 0 1.111351 -2.835170 0.000078 9 8 0 -2.448341 -0.170744 -0.001726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497446 0.000000 3 C 2.303914 1.348684 0.000000 4 C 2.273087 2.303914 1.497446 0.000000 5 H 2.268275 1.090506 2.216675 3.379689 0.000000 6 H 3.379689 2.216675 1.090506 2.268276 2.761542 7 O 1.409239 2.356095 2.356095 1.409240 3.382908 8 O 1.216521 2.506930 3.504496 3.403967 2.925886 9 O 3.403973 3.504502 2.506935 1.216526 4.565062 6 7 8 9 6 H 0.000000 7 O 3.382909 0.000000 8 O 4.565057 2.241562 0.000000 9 O 2.925890 2.241568 4.446411 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 1.136544 -0.123724 -0.000016 2 6 0 0.674344 1.300605 -0.000012 3 6 0 -0.674340 1.300607 0.000017 4 6 0 -1.136543 -0.123723 0.000000 5 1 0 1.380774 2.131364 -0.000016 6 1 0 -1.380768 2.131367 0.000028 7 8 0 0.000001 -0.956925 0.000020 8 8 0 2.223203 -0.670621 0.000001 9 8 0 -2.223208 -0.670619 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3993357 2.4788979 1.7867630 ********************************************************************** 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 -- -1.56144 -1.46441 -1.39466 -1.28148 -0.99105 Alpha occ. eigenvalues -- -0.85099 -0.84154 -0.69442 -0.65604 -0.65401 Alpha occ. eigenvalues -- -0.61330 -0.57422 -0.56929 -0.56432 -0.47707 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44186 Alpha virt. eigenvalues -- -0.05950 0.03455 0.03504 0.04415 0.06284 Alpha virt. eigenvalues -- 0.08131 0.11909 0.12557 0.13332 0.17667 Alpha virt. eigenvalues -- 0.20775 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687681 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153105 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153103 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687682 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809178 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809178 7 O 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 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 O 6.252228 0.000000 0.000000 8 O 0.000000 6.223922 0.000000 9 O 0.000000 0.000000 6.223924 Mulliken atomic charges: 1 1 C 0.312319 2 C -0.153105 3 C -0.153103 4 C 0.312318 5 H 0.190822 6 H 0.190822 7 O -0.252228 8 O -0.223922 9 O -0.223924 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312319 2 C 0.037717 3 C 0.037719 4 C 0.312318 7 O -0.252228 8 O -0.223922 9 O -0.223924 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= 4.5775 Z= 0.0000 Tot= 4.5775 N-N= 1.770206258555D+02 E-N=-3.014756109988D+02 KE=-2.375807799454D+01 1|1|UNPC-CHWS-103|FOpt|RAM1|ZDO|C4H2O3|RAM209|20-Mar-2012|0||# opt am1 geom=connectivity||maleic anhydride opt a1||0,1|C,0.5691136632,-1.746 1780323,-0.0001880029|C,1.052587848,-0.3289283478,0.0001185254|C,-0.02 71359414,0.4792445657,-0.0003954604|C,-1.25066614,-0.3840741391,-0.001 086584|H,2.1159549042,-0.087156246,0.0006834726|H,-0.0948692253,1.5676 450292,-0.0003838485|O,-0.8400556325,-1.7321682439,-0.000895711|O,1.11 13508251,-2.8351695584,0.0000781706|O,-2.4483413713,-0.1707441574,-0.0 01726382||Version=IA32W-G09RevB.01|State=1-A|HF=-0.1218242|RMSD=5.705e -009|RMSF=1.657e-005|Dipole=1.0791716,1.4417649,0.000603|PG=C01 [X(C4H 2O3)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 13:53:36 2012.