Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_MALAN_OPT.chk Default route: MaxDisk=10GB --------------------------- # 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=15,26=1/3(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=15,26=1/3(-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 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.08844 -0.39936 0. C 1.47567 1.04846 0. C 0.39985 1.85402 -0.00029 C -0.88005 1.07413 -0.00113 H 2.52546 1.34495 0.00028 H 0.3885 2.94481 -0.00001 O -0.44728 -0.39936 0. O -2.21383 1.58983 -0.00265 O 1.95923 -1.53366 0. 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(1,9) 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(4,8) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,7) 104.9736 estimate D2E/DX2 ! ! A2 A(2,1,9) 127.5132 estimate D2E/DX2 ! ! A3 A(7,1,9) 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(3,4,8) 127.5063 estimate D2E/DX2 ! ! A12 A(7,4,8) 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(9,1,2,3) 179.9868 estimate D2E/DX2 ! ! D4 D(9,1,2,5) -0.0172 estimate D2E/DX2 ! ! D5 D(2,1,7,4) 0.0439 estimate D2E/DX2 ! ! D6 D(9,1,7,4) -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(2,3,4,8) -179.9481 estimate D2E/DX2 ! ! D13 D(6,3,4,7) -179.9497 estimate D2E/DX2 ! ! D14 D(6,3,4,8) 0.0503 estimate D2E/DX2 ! ! D15 D(3,4,7,1) -0.057 estimate D2E/DX2 ! ! D16 D(8,4,7,1) 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 1.088441 -0.399361 0.000000 2 6 0 1.475669 1.048459 0.000000 3 6 0 0.399853 1.854016 -0.000288 4 6 0 -0.880054 1.074135 -0.001130 5 1 0 2.525456 1.344947 0.000282 6 1 0 0.388496 2.944812 -0.000006 7 8 0 -0.447284 -0.399361 0.000000 8 8 0 -2.213830 1.589830 -0.002654 9 8 0 1.959231 -1.533656 0.000000 --------------------------------------------------------------------- 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 3.855110 3.729006 2.627001 1.430000 4.745609 9 O 1.430000 2.627004 3.729340 3.855141 2.933763 6 7 8 9 6 H 0.000000 7 O 3.447031 0.000000 8 O 2.933953 2.660370 0.000000 9 O 4.745933 2.660440 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 -0.153316 0.000039 2 6 0 0.671863 1.237794 -0.000060 3 6 0 -0.672124 1.237996 0.000297 4 6 0 -1.229411 -0.153337 0.000090 5 1 0 1.334604 2.104243 -0.000326 6 1 0 -1.334884 2.104434 0.000668 7 8 0 0.000050 -1.073612 0.000873 8 8 0 -2.606208 -0.539770 -0.000670 9 8 0 2.606335 -0.539555 -0.000520 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8439432 1.8857319 1.4783877 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 169.2370730314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = 0.567238127469E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-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 6.266921 0.000000 9 O 0.000000 0.000000 6.266902 Mulliken 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 -0.266921 9 O -0.266902 Sum of Mulliken 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 -0.266921 9 O -0.266902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 4.5442 Z= 0.0012 Tot= 4.5442 N-N= 1.692370730314D+02 E-N=-2.877165344442D+02 KE=-2.288768646929D+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 0.070457334 -0.141598102 -0.000014876 2 6 -0.001196110 -0.026472830 0.000009699 3 6 -0.025116845 -0.008799741 -0.000036102 4 6 -0.155776590 0.027734184 -0.000145759 5 1 0.003085444 -0.001136505 0.000006151 6 1 -0.001958511 0.002616632 -0.000009237 7 8 0.043174608 0.057690409 -0.000103115 8 8 0.243581688 -0.112129660 0.000289195 9 8 -0.176251017 0.202095613 0.000004044 ------------------------------------------------------------------- Cartesian Forces: Max 0.243581688 RMS 0.086170873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.267631911 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=-2.61972438D-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 1.059151 -0.374944 -0.000032 2 6 0 1.475709 1.051297 0.000000 3 6 0 0.402560 1.854792 -0.000294 4 6 0 -0.848398 1.052913 -0.001117 5 1 0 2.530483 1.333750 0.000296 6 1 0 0.376315 2.946408 -0.000017 7 8 0 -0.433688 -0.381175 -0.000053 8 8 0 -2.103654 1.495347 -0.002539 9 8 0 1.837498 -1.454569 -0.000041 --------------------------------------------------------------------- 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 3.674415 3.606803 2.531861 1.330947 4.636955 9 O 1.330945 2.531848 3.607065 3.674439 2.873143 6 7 8 9 6 H 0.000000 7 O 3.424750 0.000000 8 O 2.873297 2.511997 0.000000 9 O 4.637203 2.512063 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 -2.461385 -0.550712 -0.000628 9 8 0 2.461490 -0.550535 -0.000473 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8769506 2.0856417 1.6003023 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 172.4591788298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_MALAN_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000001 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.521632993635E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 0.048791506 -0.116611690 -0.000009967 2 6 0.007367449 -0.010380583 0.000011252 3 6 -0.012086309 0.003980398 -0.000022871 4 6 -0.125676876 0.013985426 -0.000104754 5 1 0.001812302 -0.001172132 0.000005496 6 1 -0.001633888 0.001395896 -0.000009394 7 8 0.032894157 0.043951937 -0.000088215 8 8 0.177433778 -0.082215401 0.000213090 9 8 -0.128902119 0.147066148 0.000005363 ------------------------------------------------------------------- Cartesian Forces: Max 0.177433778 RMS 0.064349333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.194678900 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 TightC=F 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=-1.00432420D-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=-9.498619D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033323 -0.364878 -0.000037 2 6 0 1.503513 1.078515 0.000010 3 6 0 0.420830 1.889033 -0.000311 4 6 0 -0.831498 1.030964 -0.001085 5 1 0 2.563078 1.341446 0.000341 6 1 0 0.374470 2.979745 -0.000033 7 8 0 -0.405952 -0.344096 -0.000336 8 8 0 -1.991883 1.312065 -0.002304 9 8 0 1.630094 -1.398974 -0.000040 --------------------------------------------------------------------- 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 3.458904 3.503190 2.480741 1.193949 4.555056 9 O 1.193938 2.480721 3.503328 3.458906 2.894885 6 7 8 9 6 H 0.000000 7 O 3.414232 0.000000 8 O 2.894959 2.293044 0.000000 9 O 4.555191 2.293087 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 2.132333 0.000527 7 8 0 0.000018 -0.996279 0.000571 8 8 0 -2.262073 -0.620784 -0.000459 9 8 0 2.262135 -0.620678 -0.000307 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5231741 2.3952486 1.7519493 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.2783716935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_MALAN_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000002 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.115858167292 A.U. after 14 cycles NFock= 13 Conv=0.22D-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 -0.039686641 0.066981003 -0.000027597 2 6 -0.015418781 -0.004670147 0.000012558 3 6 -0.000164003 -0.016198265 -0.000005481 4 6 0.075408920 -0.019163578 0.000079653 5 1 -0.000973016 -0.002062244 0.000002721 6 1 -0.001702269 -0.001520868 -0.000011774 7 8 0.013597437 0.018154476 -0.000026241 8 8 -0.043869740 0.000455851 -0.000032875 9 8 0.012808093 -0.041976228 0.000009036 ------------------------------------------------------------------- Cartesian Forces: Max 0.075408920 RMS 0.025101940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042758425 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 TightC=F 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=-1.58766996D-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 1.005718 -0.316815 -0.000155 2 6 0 1.506732 1.093159 0.000076 3 6 0 0.433962 1.896120 -0.000431 4 6 0 -0.777664 1.018024 -0.000975 5 1 0 2.570452 1.330410 0.000558 6 1 0 0.361768 2.983570 -0.000235 7 8 0 -0.372375 -0.299208 -0.000749 8 8 0 -1.979633 1.229131 -0.001938 9 8 0 1.547016 -1.410572 0.000054 --------------------------------------------------------------------- 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 3.361886 3.489016 2.504061 1.220367 4.551213 9 O 1.220372 2.504055 3.488997 3.361877 2.925817 6 7 8 9 6 H 0.000000 7 O 3.363866 0.000000 8 O 2.925785 2.217904 0.000000 9 O 4.551187 2.217926 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 1.379441 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 -2.202578 -0.678190 -0.000173 9 8 0 2.202566 -0.678224 -0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4100816 2.5322715 1.8151897 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.7527416729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_MALAN_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000000 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.119543708590 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 0.036243285 -0.014481843 0.000015521 2 6 0.012669314 -0.002724255 0.000001046 3 6 -0.006192692 0.011384628 0.000031119 4 6 -0.024091677 0.030715449 -0.000056196 5 1 0.000625900 -0.000507494 0.000000099 6 1 -0.000662043 0.000466831 -0.000011659 7 8 -0.021382779 -0.028607281 -0.000000511 8 8 0.002749009 0.000860506 0.000019787 9 8 0.000041684 0.002893458 0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.036243285 RMS 0.013160858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034042055 RMS 0.008851287 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=-1.17236337D-03 EMin= 4.23296189D-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 0.00036 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 1.023582 -0.329050 -0.000310 2 6 0 1.509065 1.088372 0.000104 3 6 0 0.428707 1.897012 -0.000652 4 6 0 -0.794433 1.031720 -0.001180 5 1 0 2.572798 1.327795 0.000887 6 1 0 0.358600 2.985094 -0.000489 7 8 0 -0.386038 -0.317491 -0.002125 8 8 0 -1.992747 1.255957 -0.000795 9 8 0 1.576442 -1.415589 0.000765 --------------------------------------------------------------------- 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 3.407416 3.505819 2.504874 1.219114 4.566110 9 O 1.219108 2.504868 3.505799 3.407400 2.918712 6 7 8 9 6 H 0.000000 7 O 3.385492 0.000000 8 O 2.918689 2.248833 0.000000 9 O 4.566088 2.248813 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 -2.229149 -0.664893 0.000829 9 8 0 2.229132 -0.664911 0.000734 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4142984 2.4690941 1.7828224 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9192208338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_MALAN_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.121763226828 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 0.003299512 -0.004008049 -0.000005670 2 6 -0.001872531 0.000197214 -0.000009673 3 6 0.000712068 -0.001741491 0.000049221 4 6 -0.004778971 0.002040640 -0.000038580 5 1 -0.000001541 0.000078553 -0.000003305 6 1 0.000076678 0.000025452 -0.000010487 7 8 0.000867432 0.001164080 0.000054142 8 8 0.005540841 -0.002387593 -0.000014775 9 8 -0.003843488 0.004631194 -0.000020873 ------------------------------------------------------------------- Cartesian Forces: Max 0.005540841 RMS 0.002242592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005885471 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 TightC=F 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=-1.20712784D-04 EMin= 4.26485096D-03 Quartic linear search produced a step of -0.04173. Iteration 1 RMS(Cart)= 0.00407185 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 -3.14087 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=-6.424936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025234 -0.328233 -0.000410 2 6 0 1.509177 1.089062 0.000316 3 6 0 0.429331 1.897326 -0.000015 4 6 0 -0.794106 1.033543 -0.001559 5 1 0 2.572708 1.329011 0.000530 6 1 0 0.359793 2.985370 -0.000239 7 8 0 -0.383809 -0.314506 0.001653 8 8 0 -1.990797 1.248180 -0.002995 9 8 0 1.568446 -1.415932 -0.001077 --------------------------------------------------------------------- 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 3.403165 3.503591 2.505677 1.215788 4.564222 9 O 1.215800 2.505696 3.503608 3.403172 2.922886 6 7 8 9 6 H 0.000000 7 O 3.382622 0.000000 8 O 2.922860 2.241522 0.000000 9 O 4.564242 2.241528 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 -0.000454 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 -2.222925 -0.669529 -0.001258 9 8 0 2.222939 -0.669518 -0.001238 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4033451 2.4794328 1.7873555 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0373457078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_MALAN_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.121820200551 A.U. after 12 cycles NFock= 11 Conv=0.24D-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 -0.000343196 0.001320929 0.000221301 2 6 -0.000460463 0.000085540 -0.000094761 3 6 0.000214012 -0.000417675 -0.000182582 4 6 0.001385980 0.000041575 0.000326420 5 1 0.000110754 0.000166543 0.000031230 6 1 0.000129348 0.000152330 0.000033277 7 8 -0.000009049 -0.000016922 -0.000238888 8 8 -0.001608955 0.000145243 -0.000062464 9 8 0.000581569 -0.001477564 -0.000033533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608955 RMS 0.000599335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001609397 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 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 1.4270D+00 6.4127D-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 --- 1.23078 RFO step: Lambda=-1.15374528D-05 EMin= 4.36568112D-03 Quartic linear search produced a step of -0.10587. Iteration 1 RMS(Cart)= 0.00370744 RMS(Int)= 0.00004005 Iteration 2 RMS(Cart)= 0.00003235 RMS(Int)= 0.00002091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002091 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 -0.01938 -0.01554 D6 -3.13887 -0.00004 -0.00044 -0.00720 -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 -0.01327 -0.01045 D12 -3.14087 0.00004 -0.00021 0.00530 0.00510 -3.13577 D13 -3.13973 -0.00005 -0.00026 -0.01018 -0.01044 3.13302 D14 -0.00023 0.00008 -0.00006 0.00799 0.00793 0.00770 D15 -0.00409 0.00011 0.00058 0.01951 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 0.018277 0.001800 NO RMS Displacement 0.003709 0.001200 NO Predicted change in Energy=-6.680413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025621 -0.328181 0.003121 2 6 0 1.509082 1.089127 0.000066 3 6 0 0.429424 1.897248 -0.000592 4 6 0 -0.794169 1.033927 0.003116 5 1 0 2.572603 1.330097 -0.000234 6 1 0 0.360875 2.985570 -0.001485 7 8 0 -0.383469 -0.314060 -0.008019 8 8 0 -1.991603 1.247079 -0.000936 9 8 0 1.567611 -1.416987 0.001168 --------------------------------------------------------------------- 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 3.403689 3.504247 2.506809 1.216265 4.564961 9 O 1.216246 2.506797 3.504230 3.403672 2.925147 6 7 8 9 6 H 0.000000 7 O 3.382551 0.000000 8 O 2.925150 2.241272 0.000000 9 O 4.564945 2.241259 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 0.004303 5 1 0 1.381342 2.130838 -0.002503 6 1 0 -1.381326 2.130843 -0.002641 7 8 0 -0.000001 -0.956806 -0.006388 8 8 0 -2.222914 -0.670624 0.001281 9 8 0 2.222899 -0.670634 0.001593 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3997269 2.4793767 1.7870565 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0284896143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_MALAN_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.121804420650 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 -0.000243249 0.000474253 -0.001489605 2 6 0.000087187 -0.000092803 0.000590282 3 6 -0.000116079 0.000059088 0.000799282 4 6 0.000493024 -0.000095955 -0.001846210 5 1 0.000002213 0.000076444 -0.000101195 6 1 0.000072646 0.000023096 -0.000099181 7 8 -0.000056443 -0.000066663 0.001228504 8 8 -0.000520927 0.000121826 0.000517664 9 8 0.000281627 -0.000499286 0.000400459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846210 RMS 0.000601725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579705 RMS 0.000246448 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 Swapping 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 0.08421 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 --- 1.10893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.63833715D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.22833 0.77167 Iteration 1 RMS(Cart)= 0.00260338 RMS(Int)= 0.00002031 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 (Linear) (Quad) (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 0.00100 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 2.04257 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 -0.00748 -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 -0.00040 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 -0.01045 0.00040 0.01024 -0.00083 0.00941 -0.00105 D12 -3.13577 -0.00037 -0.00394 -0.00349 -0.00743 3.13998 D13 3.13302 0.00032 0.00806 0.00049 0.00855 3.14156 D14 0.00770 -0.00045 -0.00612 -0.00217 -0.00829 -0.00059 D15 0.01600 -0.00058 -0.01550 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 0.000246 0.000300 YES Maximum Displacement 0.010878 0.001800 NO RMS Displacement 0.002603 0.001200 NO Predicted change in Energy=-1.976577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025675 -0.328203 -0.000785 2 6 0 1.509057 1.089122 -0.000222 3 6 0 0.429427 1.897225 -0.000889 4 6 0 -0.794202 1.033973 -0.001311 5 1 0 2.572563 1.330388 0.001088 6 1 0 0.361168 2.985618 -0.000181 7 8 0 -0.383488 -0.314085 -0.002262 8 8 0 -1.991851 1.247019 -0.000529 9 8 0 1.567625 -1.417238 0.001295 --------------------------------------------------------------------- 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 3.403937 3.504467 2.507061 1.216450 4.565176 9 O 1.216434 2.507044 3.504449 3.403920 2.925637 6 7 8 9 6 H 0.000000 7 O 3.382685 0.000000 8 O 2.925649 2.241401 0.000000 9 O 4.565159 2.241384 4.446137 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 2.131108 0.000768 6 1 0 -1.381117 2.131119 0.000576 7 8 0 0.000000 -0.956771 -0.001482 8 8 0 -2.223077 -0.670760 0.001066 9 8 0 2.223060 -0.670770 0.001157 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3990585 2.4790927 1.7868437 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0230560698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_MALAN_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.121823902346 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 -0.000132330 0.000149175 0.000117908 2 6 0.000164775 -0.000133716 -0.000025767 3 6 -0.000177642 0.000120126 0.000079327 4 6 0.000150400 -0.000081142 -0.000037740 5 1 -0.000024463 0.000047461 -0.000025517 6 1 0.000052374 -0.000010424 -0.000026984 7 8 -0.000033414 -0.000036114 0.000008102 8 8 -0.000099952 0.000057217 -0.000020421 9 8 0.000100252 -0.000112583 -0.000068909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177642 RMS 0.000092894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145338 RMS 0.000046354 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 Swapping 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 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 7.1352D-01 9.2790D-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 0.13519 0.16000 0.17445 0.22722 Eigenvalues --- 0.25000 0.25302 0.28478 0.31302 0.32948 Eigenvalues --- 0.34714 0.34862 0.41004 0.46416 0.71203 Eigenvalues --- 1.16289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.09167424D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86672 0.02646 0.10681 Iteration 1 RMS(Cart)= 0.00138622 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 (Linear) (Quad) (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 2.04257 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 0.00000 -0.00002 0.00031 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 -0.00266 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 0.00175 -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 -0.00107 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=-5.829807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025624 -0.328231 0.000822 2 6 0 1.509038 1.089061 0.000437 3 6 0 0.429366 1.897194 0.000004 4 6 0 -0.794218 1.033921 -0.001431 5 1 0 2.572462 1.330761 0.000368 6 1 0 0.361547 2.985629 -0.000594 7 8 0 -0.383557 -0.314162 0.000176 8 8 0 -1.991975 1.247034 -0.002390 9 8 0 1.567688 -1.417385 -0.001188 --------------------------------------------------------------------- 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 3.404023 3.504576 2.507111 1.216569 4.565205 9 O 1.216591 2.507133 3.504599 3.404042 2.926069 6 7 8 9 6 H 0.000000 7 O 3.382869 0.000000 8 O 2.926051 2.241506 0.000000 9 O 4.565228 2.241531 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 0.001015 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 -2.223182 -0.670785 -0.000645 9 8 0 2.223203 -0.670774 -0.001148 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3987166 2.4789033 1.7867184 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0193198441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_MALAN_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.121823666878 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 0.000021124 -0.000141192 -0.000288849 2 6 0.000116734 -0.000093194 0.000119171 3 6 -0.000118624 0.000085747 -0.000174755 4 6 -0.000101737 -0.000022406 0.000239159 5 1 -0.000028188 0.000007296 0.000026813 6 1 0.000015121 -0.000024865 0.000020760 7 8 0.000007017 -0.000005373 -0.000010974 8 8 0.000152100 0.000002806 -0.000054207 9 8 -0.000063548 0.000191181 0.000122882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288849 RMS 0.000113064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199672 RMS 0.000057232 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= 2.35D-07 DEPred=-5.83D-07 R=-4.04D-01 Trust test=-4.04D-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 0.03928 Eigenvalues --- 0.04267 0.11396 0.16000 0.17683 0.22722 Eigenvalues --- 0.25000 0.25482 0.28482 0.31303 0.32840 Eigenvalues --- 0.34714 0.35085 0.41094 0.46410 0.71205 Eigenvalues --- 1.07424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.05685984D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41468 0.58558 -0.00089 0.00063 Iteration 1 RMS(Cart)= 0.00049190 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 (Linear) (Quad) (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 0.00031 -0.00007 0.00000 -0.00136 -0.00135 -0.00104 D2 -3.14111 -0.00005 -0.00041 -0.00034 -0.00075 3.14132 D3 3.13876 0.00006 0.00291 -0.00046 0.00245 3.14121 D4 -0.00266 0.00007 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 -0.00048 0.00085 3.14118 D10 0.00009 0.00000 -0.00012 0.00003 -0.00009 0.00000 D11 0.00149 -0.00007 -0.00147 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 3.14150 D14 -0.00107 0.00006 0.00027 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 0.002141 0.001800 NO RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-6.294768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025594 -0.328245 -0.000311 2 6 0 1.509033 1.089020 0.000414 3 6 0 0.429331 1.897177 -0.000120 4 6 0 -0.794223 1.033888 -0.000570 5 1 0 2.572412 1.330854 0.000508 6 1 0 0.361653 2.985606 -0.000585 7 8 0 -0.383587 -0.314207 0.000098 8 8 0 -1.991967 1.247082 -0.002669 9 8 0 1.567730 -1.417355 -0.000560 --------------------------------------------------------------------- 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 2.356068 1.409249 3.382921 8 O 3.404018 3.504568 2.507053 1.216573 4.565149 9 O 1.216583 2.507063 3.504579 3.404029 2.926097 6 7 8 9 6 H 0.000000 7 O 3.382920 0.000000 8 O 2.926089 2.241544 0.000000 9 O 4.565160 2.241556 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 -0.000154 2 6 0 0.674324 1.300645 0.000137 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 -0.000377 7 8 0 -0.000001 -0.956863 0.001091 8 8 0 -2.223206 -0.670729 -0.000882 9 8 0 2.223217 -0.670724 -0.000612 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988845 2.4788800 1.7867191 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0193040808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_MALAN_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.121824038826 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.000033296 -0.000135669 0.000136634 2 6 0.000064103 -0.000050057 -0.000099542 3 6 -0.000064585 0.000047377 0.000030052 4 6 -0.000120887 -0.000007769 -0.000113617 5 1 -0.000017195 -0.000002458 0.000018306 6 1 0.000002503 -0.000017032 0.000022726 7 8 0.000010951 0.000008219 -0.000032217 8 8 0.000154711 -0.000008894 0.000061815 9 8 -0.000062897 0.000166281 -0.000024158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166281 RMS 0.000075107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176882 RMS 0.000043933 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -3.72D-07 DEPred=-6.29D-07 R= 5.91D-01 Trust test= 5.91D-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 0.17104 0.22722 Eigenvalues --- 0.25000 0.25281 0.28483 0.31303 0.32552 Eigenvalues --- 0.34714 0.35141 0.41122 0.45522 0.70958 Eigenvalues --- 1.11880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.20106086D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.38491 0.24902 0.33164 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 (Linear) (Quad) (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 3.14132 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 -0.00007 -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 -0.00023 0.00004 D12 -3.13978 -0.00003 -0.00154 -0.00023 -0.00178 -3.14156 D13 3.14150 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=-1.932961D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025562 -0.328250 -0.000188 2 6 0 1.509036 1.088999 0.000119 3 6 0 0.429313 1.897172 -0.000395 4 6 0 -0.794218 1.033854 -0.001087 5 1 0 2.572403 1.330772 0.000683 6 1 0 0.361579 2.985573 -0.000384 7 8 0 -0.383607 -0.314241 -0.000896 8 8 0 -1.991893 1.247184 -0.001726 9 8 0 1.567799 -1.417242 0.000078 --------------------------------------------------------------------- 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 2.761541 7 O 1.409239 2.356095 2.356095 1.409240 3.382908 8 O 3.403973 3.504502 2.506935 1.216526 4.565062 9 O 1.216521 2.506930 3.504496 3.403967 2.925886 6 7 8 9 6 H 0.000000 7 O 3.382909 0.000000 8 O 2.925890 2.241568 0.000000 9 O 4.565057 2.241562 4.446412 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 -0.123725 -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 -2.223208 -0.670619 -0.000015 9 8 0 2.223203 -0.670621 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3993358 2.4788978 1.7867630 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0206250877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_MALAN_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.121824239953 A.U. after 10 cycles NFock= 9 Conv=0.57D-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 0.000008653 -0.000028596 0.000004384 2 6 0.000012303 -0.000018059 0.000000251 3 6 -0.000021595 0.000006473 -0.000003249 4 6 -0.000039054 0.000001023 0.000002898 5 1 -0.000002718 0.000004961 -0.000000151 6 1 0.000005455 -0.000001161 0.000000538 7 8 0.000003166 0.000007753 -0.000002869 8 8 0.000048738 -0.000006973 -0.000000195 9 8 -0.000014947 0.000034578 -0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048738 RMS 0.000016589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049205 RMS 0.000010587 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 Swapping 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 0.09658 0.16000 0.16727 0.22723 Eigenvalues --- 0.25000 0.25518 0.28490 0.31303 0.33329 Eigenvalues --- 0.34714 0.35350 0.41299 0.45639 0.70640 Eigenvalues --- 1.20481 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: 1.13127 -0.05853 -0.03472 -0.04018 0.00216 Iteration 1 RMS(Cart)= 0.00003347 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 (Linear) (Quad) (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=-2.783584D-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(1,9) 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(4,8) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.2667 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.6938 -DE/DX = 0.0 ! ! A3 A(7,1,9) 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(3,4,8) 134.6937 -DE/DX = 0.0 ! ! A12 A(7,4,8) 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(9,1,2,3) 180.0025 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 0.0016 -DE/DX = 0.0 ! ! D5 D(2,1,7,4) 0.0019 -DE/DX = 0.0 ! ! D6 D(9,1,7,4) -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(2,3,4,8) 180.0018 -DE/DX = 0.0 ! ! D13 D(6,3,4,7) 180.0013 -DE/DX = 0.0 ! ! D14 D(6,3,4,8) 0.0006 -DE/DX = 0.0 ! ! D15 D(3,4,7,1) -0.0027 -DE/DX = 0.0 ! ! D16 D(8,4,7,1) -180.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025562 -0.328250 -0.000188 2 6 0 1.509036 1.088999 0.000119 3 6 0 0.429313 1.897172 -0.000395 4 6 0 -0.794218 1.033854 -0.001087 5 1 0 2.572403 1.330772 0.000683 6 1 0 0.361579 2.985573 -0.000384 7 8 0 -0.383607 -0.314241 -0.000896 8 8 0 -1.991893 1.247184 -0.001726 9 8 0 1.567799 -1.417242 0.000078 --------------------------------------------------------------------- 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 2.761541 7 O 1.409239 2.356095 2.356095 1.409240 3.382908 8 O 3.403973 3.504502 2.506935 1.216526 4.565062 9 O 1.216521 2.506930 3.504496 3.403967 2.925886 6 7 8 9 6 H 0.000000 7 O 3.382909 0.000000 8 O 2.925890 2.241568 0.000000 9 O 4.565057 2.241562 4.446412 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 -0.123725 -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 -2.223208 -0.670619 -0.000015 9 8 0 2.223203 -0.670621 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3993358 2.4788978 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 6.223924 0.000000 9 O 0.000000 0.000000 6.223922 Mulliken 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 -0.223924 9 O -0.223922 Sum of Mulliken 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 -0.223924 9 O -0.223922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5775 Z= 0.0000 Tot= 4.5775 N-N= 1.770206250877D+02 E-N=-3.014756096545D+02 KE=-2.375807789989D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RAM1|ZDO|C4H2O3|DAW11|02-Dec-2013| 0||# opt am1 geom=connectivity||Maleic Anhydride OPT||0,1|C,1.02556215 04,-0.3282502871,-0.000188008|C,1.5090363485,1.0889993797,0.0001185119 |C,0.4293125474,1.8971723074,-0.0003954667|C,-0.7942176299,1.033853597 2,-0.0010866035|H,2.5724033826,1.330771551,0.000683465|H,0.3615793439, 2.9855727699,-0.0003838353|O,-0.3836071469,-0.3142405201,-0.0008957166 |O,-1.9918928753,1.2471836494,-0.001726358|O,1.5677993993,-1.417241807 3,0.0000781912||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1218242|RMSD= 5.712e-009|RMSF=1.659e-005|Dipole=1.0791715,1.4417649,0.000603|PG=C01 [X(C4H2O3)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 16:43:42 2013.