Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2576. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_m_anyhdride_AM1.ch k 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; ------------------- opt_m_anhydride_AM1 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.94729 0.45213 0. C -2.62185 2.76168 0. C -3.8732 1.89433 0. H -2.34969 3.71287 -0.51974 H -4.8594 1.9733 -0.51975 C -1.4453 1.79152 0. C -3.37766 0.45213 0. O -0.29869 1.9573 -0.4913 O -3.9353 -0.56337 -0.4913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4304 estimate D2E/DX2 ! ! R2 R(1,7) 1.4304 estimate D2E/DX2 ! ! R3 R(2,3) 1.5226 estimate D2E/DX2 ! ! R4 R(2,4) 1.1176 estimate D2E/DX2 ! ! R5 R(2,6) 1.525 estimate D2E/DX2 ! ! R6 R(3,5) 1.1176 estimate D2E/DX2 ! ! R7 R(3,7) 1.525 estimate D2E/DX2 ! ! R8 R(6,8) 1.2584 estimate D2E/DX2 ! ! R9 R(7,9) 1.2584 estimate D2E/DX2 ! ! A1 A(6,1,7) 110.5455 estimate D2E/DX2 ! ! A2 A(3,2,4) 133.2363 estimate D2E/DX2 ! ! A3 A(3,2,6) 105.7643 estimate D2E/DX2 ! ! A4 A(4,2,6) 110.7068 estimate D2E/DX2 ! ! A5 A(2,3,5) 133.236 estimate D2E/DX2 ! ! A6 A(2,3,7) 105.7644 estimate D2E/DX2 ! ! A7 A(5,3,7) 110.7069 estimate D2E/DX2 ! ! A8 A(1,6,2) 108.9629 estimate D2E/DX2 ! ! A9 A(1,6,8) 116.3042 estimate D2E/DX2 ! ! A10 A(2,6,8) 128.2562 estimate D2E/DX2 ! ! A11 A(1,7,3) 108.9629 estimate D2E/DX2 ! ! A12 A(1,7,9) 116.3041 estimate D2E/DX2 ! ! A13 A(3,7,9) 128.2562 estimate D2E/DX2 ! ! D1 D(7,1,6,2) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,6,8) -154.1824 estimate D2E/DX2 ! ! D3 D(6,1,7,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,7,9) 154.1822 estimate D2E/DX2 ! ! D5 D(4,2,3,5) 0.0001 estimate D2E/DX2 ! ! D6 D(4,2,3,7) 140.3305 estimate D2E/DX2 ! ! D7 D(6,2,3,5) -140.3303 estimate D2E/DX2 ! ! D8 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D9 D(3,2,6,1) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,6,8) 150.1861 estimate D2E/DX2 ! ! D11 D(4,2,6,1) -150.1861 estimate D2E/DX2 ! ! D12 D(4,2,6,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,7,1) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,7,9) -150.1859 estimate D2E/DX2 ! ! D15 D(5,3,7,1) 150.1859 estimate D2E/DX2 ! ! D16 D(5,3,7,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.947288 0.452128 0.000000 2 6 0 -2.621852 2.761685 -0.000001 3 6 0 -3.873203 1.894327 -0.000001 4 1 0 -2.349693 3.712866 -0.519743 5 1 0 -4.859397 1.973299 -0.519747 6 6 0 -1.445297 1.791518 0.000000 7 6 0 -3.377659 0.452128 0.000000 8 8 0 -0.298687 1.957301 -0.491296 9 8 0 -3.935301 -0.563368 -0.491299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.406053 0.000000 3 C 2.406052 1.522560 0.000000 4 H 3.326331 1.117564 2.428642 0.000000 5 H 3.326331 2.428640 1.117564 3.053638 0.000000 6 C 1.430371 1.524961 2.430082 2.186240 3.458216 7 C 1.430371 2.430082 1.524960 3.458217 2.186240 8 O 2.285783 2.507090 3.608670 2.699897 4.560827 9 O 2.285782 3.608670 2.507088 4.560827 2.699897 6 7 8 9 6 C 0.000000 7 C 2.351167 0.000000 8 O 1.258400 3.462223 0.000000 9 O 3.462222 1.258400 4.424786 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 8 0 0.000000 -0.938530 -0.250905 2 6 0 -0.761279 1.337157 -0.075422 3 6 0 0.761281 1.337155 -0.075423 4 1 0 -1.526819 1.922052 0.490965 5 1 0 1.526819 1.922051 0.490967 6 6 0 -1.175584 -0.126102 -0.188257 7 6 0 1.175584 -0.126102 -0.188258 8 8 0 -2.212393 -0.679281 0.261842 9 8 0 2.212392 -0.679282 0.261843 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0088756 2.3729980 1.7557230 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 174.7949501805 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) = -0.363781748093E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9984 ********************************************************************** 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 -- -1.51746 -1.42871 -1.36223 -1.21754 -0.99835 Alpha occ. eigenvalues -- -0.84720 -0.80894 -0.68383 -0.64882 -0.63454 Alpha occ. eigenvalues -- -0.59719 -0.56697 -0.55809 -0.54503 -0.46902 Alpha occ. eigenvalues -- -0.44628 -0.44386 -0.40753 Alpha virt. eigenvalues -- -0.08033 -0.00332 -0.00332 0.05913 0.07065 Alpha virt. eigenvalues -- 0.07485 0.08738 0.11608 0.12622 0.17396 Alpha virt. eigenvalues -- 0.20085 0.20112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.251962 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139726 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.139726 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.793079 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.793079 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.701378 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 3.701377 0.000000 0.000000 8 O 0.000000 6.239836 0.000000 9 O 0.000000 0.000000 6.239836 Mulliken charges: 1 1 O -0.251962 2 C -0.139726 3 C -0.139726 4 H 0.206921 5 H 0.206921 6 C 0.298622 7 C 0.298623 8 O -0.239836 9 O -0.239836 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.251962 2 C 0.067195 3 C 0.067195 6 C 0.298622 7 C 0.298623 8 O -0.239836 9 O -0.239836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.4818 Z= -0.0820 Tot= 4.4825 N-N= 1.747949501805D+02 E-N=-2.979126832123D+02 KE=-2.338684958005D+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 8 -0.008611340 0.012423836 0.013368896 2 6 -0.091485964 -0.106458552 -0.025306713 3 6 0.131793587 0.048306286 -0.025307023 4 1 -0.019744076 -0.005103905 0.023982032 5 1 0.011708634 0.016696775 0.023982352 6 6 0.008263418 -0.000347567 -0.051710533 7 6 -0.002574238 -0.007860030 -0.051711123 8 8 -0.066887765 -0.015018888 0.046350898 9 8 0.037537745 0.057362046 0.046351214 ------------------------------------------------------------------- Cartesian Forces: Max 0.131793587 RMS 0.048018902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165169135 RMS 0.036916636 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 --- 0.00483 0.00874 0.01365 0.01574 0.01752 Eigenvalues --- 0.02002 0.11596 0.12825 0.22147 0.22487 Eigenvalues --- 0.22881 0.24780 0.28984 0.29454 0.29934 Eigenvalues --- 0.31812 0.31812 0.39359 0.40108 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-1.18430360D-01 EMin= 4.82501565D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.05961418 RMS(Int)= 0.00777227 Iteration 2 RMS(Cart)= 0.00928802 RMS(Int)= 0.00104387 Iteration 3 RMS(Cart)= 0.00001441 RMS(Int)= 0.00104379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.04272 0.00000 -0.04946 -0.04967 2.65334 R2 2.70301 -0.04272 0.00000 -0.04946 -0.04967 2.65334 R3 2.87722 -0.16517 0.00000 -0.24718 -0.24692 2.63030 R4 2.11189 -0.02031 0.00000 -0.02902 -0.02902 2.08287 R5 2.88176 -0.03003 0.00000 -0.04533 -0.04526 2.83650 R6 2.11189 -0.02031 0.00000 -0.02902 -0.02902 2.08287 R7 2.88176 -0.03003 0.00000 -0.04533 -0.04526 2.83650 R8 2.37803 -0.08102 0.00000 -0.05492 -0.05492 2.32311 R9 2.37803 -0.08102 0.00000 -0.05492 -0.05492 2.32311 A1 1.92938 -0.03653 0.00000 -0.06641 -0.06592 1.86347 A2 2.32541 -0.01169 0.00000 -0.01543 -0.01782 2.30759 A3 1.84594 0.00992 0.00000 0.01591 0.01613 1.86207 A4 1.93220 0.01208 0.00000 0.04557 0.04466 1.97685 A5 2.32541 -0.01169 0.00000 -0.01543 -0.01782 2.30759 A6 1.84594 0.00992 0.00000 0.01591 0.01613 1.86207 A7 1.93220 0.01208 0.00000 0.04557 0.04466 1.97685 A8 1.90176 0.00835 0.00000 0.01730 0.01655 1.91831 A9 2.02989 -0.00835 0.00000 -0.00312 -0.00477 2.02512 A10 2.23849 0.00993 0.00000 0.02775 0.02610 2.26459 A11 1.90176 0.00835 0.00000 0.01730 0.01655 1.91831 A12 2.02989 -0.00835 0.00000 -0.00312 -0.00477 2.02512 A13 2.23849 0.00993 0.00000 0.02775 0.02610 2.26459 D1 0.00000 0.00851 0.00000 0.03150 0.03058 0.03058 D2 -2.69099 -0.01288 0.00000 -0.05378 -0.05411 -2.74510 D3 0.00000 -0.00851 0.00000 -0.03150 -0.03058 -0.03058 D4 2.69099 0.01288 0.00000 0.05378 0.05412 2.74510 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.44923 0.02482 0.00000 0.09976 0.09846 2.54769 D7 -2.44923 -0.02482 0.00000 -0.09976 -0.09846 -2.54769 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00504 0.00000 -0.01865 -0.01904 -0.01904 D10 2.62124 0.01345 0.00000 0.06894 0.06988 2.69112 D11 -2.62124 -0.01327 0.00000 -0.06939 -0.07135 -2.69259 D12 0.00000 0.00522 0.00000 0.01820 0.01757 0.01757 D13 0.00000 0.00504 0.00000 0.01865 0.01904 0.01904 D14 -2.62124 -0.01345 0.00000 -0.06894 -0.06988 -2.69111 D15 2.62124 0.01327 0.00000 0.06939 0.07135 2.69259 D16 0.00000 -0.00522 0.00000 -0.01820 -0.01757 -0.01757 Item Value Threshold Converged? Maximum Force 0.165169 0.000450 NO RMS Force 0.036917 0.000300 NO Maximum Displacement 0.164469 0.001800 NO RMS Displacement 0.066623 0.001200 NO Predicted change in Energy=-5.901486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.936351 0.436348 -0.007845 2 6 0 -2.660279 2.702440 -0.035428 3 6 0 -3.804242 1.909518 -0.035429 4 1 0 -2.436727 3.679956 -0.492971 5 1 0 -4.798036 2.043247 -0.492974 6 6 0 -1.486946 1.766318 -0.033878 7 6 0 -3.339446 0.482283 -0.033879 8 8 0 -0.341546 1.940800 -0.444840 9 8 0 -3.904808 -0.529027 -0.444843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.379077 0.000000 3 C 2.379077 1.391897 0.000000 4 H 3.317638 1.102206 2.283395 0.000000 5 H 3.317638 2.283394 1.102206 2.873081 0.000000 6 C 1.404088 1.501012 2.321717 2.185145 3.354218 7 C 1.404089 2.321717 1.501012 3.354219 2.185146 8 O 2.235563 2.474720 3.486956 2.723374 4.457928 9 O 2.235563 3.486955 2.474719 4.457928 2.723374 6 7 8 9 6 C 0.000000 7 C 2.253998 0.000000 8 O 1.229339 3.359102 0.000000 9 O 3.359101 1.229339 4.335537 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 8 0 0.000000 -0.959258 -0.223670 2 6 0 -0.695948 1.310862 -0.074615 3 6 0 0.695949 1.310862 -0.074616 4 1 0 -1.436541 1.961501 0.418386 5 1 0 1.436540 1.961501 0.418387 6 6 0 -1.126999 -0.124789 -0.152962 7 6 0 1.126999 -0.124789 -0.152963 8 8 0 -2.167769 -0.655113 0.230220 9 8 0 2.167768 -0.655113 0.230221 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2238933 2.5257127 1.8424683 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 177.2478329910 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_m_anyhdride_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004222 0.000000 0.000000 Ang= 0.48 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) = -0.887436991932E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9963 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 8 0.000225038 -0.000324703 0.013594074 2 6 -0.034696026 -0.035111883 -0.020477406 3 6 0.045054795 0.020167435 -0.020477680 4 1 -0.010915160 0.003314860 0.018699734 5 1 0.000726730 0.011384033 0.018699946 6 6 0.016213037 0.006304884 -0.025254319 7 6 -0.011593618 -0.012969418 -0.025254721 8 8 -0.012958089 -0.003626356 0.020235093 9 8 0.007943294 0.010861147 0.020235280 ------------------------------------------------------------------- Cartesian Forces: Max 0.045054795 RMS 0.019166344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051370872 RMS 0.012588844 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= -5.24D-02 DEPred=-5.90D-02 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1127D+00 Trust test= 8.87D-01 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00479 0.00823 0.01148 0.01348 0.01383 Eigenvalues --- 0.01607 0.12439 0.13446 0.22769 0.23058 Eigenvalues --- 0.23100 0.24502 0.28900 0.29325 0.31742 Eigenvalues --- 0.31812 0.34625 0.39960 0.51652 0.80209 Eigenvalues --- 0.85963 RFO step: Lambda=-2.58400121D-02 EMin= 4.78552610D-03 Quartic linear search produced a step of 0.39563. Iteration 1 RMS(Cart)= 0.09397675 RMS(Int)= 0.03916733 Iteration 2 RMS(Cart)= 0.02919914 RMS(Int)= 0.00984269 Iteration 3 RMS(Cart)= 0.00144250 RMS(Int)= 0.00972906 Iteration 4 RMS(Cart)= 0.00000851 RMS(Int)= 0.00972906 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00972906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65334 0.00022 -0.01965 0.04304 0.02019 2.67353 R2 2.65334 0.00022 -0.01965 0.04304 0.02019 2.67353 R3 2.63030 -0.05137 -0.09769 -0.01095 -0.10465 2.52565 R4 2.08287 -0.00704 -0.01148 -0.00336 -0.01484 2.06803 R5 2.83650 0.00107 -0.01790 0.03944 0.02277 2.85927 R6 2.08287 -0.00704 -0.01148 -0.00336 -0.01484 2.06803 R7 2.83650 0.00107 -0.01790 0.03944 0.02277 2.85927 R8 2.32311 -0.01935 -0.02173 0.00418 -0.01754 2.30557 R9 2.32311 -0.01935 -0.02173 0.00418 -0.01754 2.30557 A1 1.86347 -0.00516 -0.02608 0.02227 0.00209 1.86555 A2 2.30759 -0.00742 -0.00705 0.03346 0.00161 2.30920 A3 1.86207 0.00790 0.00638 0.01705 0.02333 1.88540 A4 1.97685 0.00793 0.01767 0.09016 0.08599 2.06285 A5 2.30759 -0.00742 -0.00705 0.03347 0.00161 2.30920 A6 1.86207 0.00790 0.00638 0.01705 0.02333 1.88540 A7 1.97685 0.00793 0.01767 0.09016 0.08599 2.06285 A8 1.91831 -0.00542 0.00655 -0.02901 -0.02629 1.89203 A9 2.02512 0.00164 -0.00189 0.05333 0.03561 2.06073 A10 2.26459 0.00981 0.01032 0.06275 0.05747 2.32206 A11 1.91831 -0.00542 0.00655 -0.02901 -0.02629 1.89202 A12 2.02512 0.00164 -0.00189 0.05333 0.03561 2.06072 A13 2.26459 0.00981 0.01032 0.06275 0.05747 2.32206 D1 0.03058 0.00520 0.01210 0.04599 0.05529 0.08587 D2 -2.74510 -0.01099 -0.02141 -0.16856 -0.18984 -2.93494 D3 -0.03058 -0.00520 -0.01210 -0.04599 -0.05529 -0.08587 D4 2.74510 0.01099 0.02141 0.16856 0.18984 2.93494 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.54769 0.02072 0.03895 0.30673 0.34011 2.88780 D7 -2.54769 -0.02072 -0.03895 -0.30673 -0.34011 -2.88780 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.01904 -0.00335 -0.00753 -0.02844 -0.03471 -0.05374 D10 2.69112 0.01272 0.02764 0.21729 0.25074 2.94186 D11 -2.69259 -0.01374 -0.02823 -0.25383 -0.29048 -2.98307 D12 0.01757 0.00233 0.00695 -0.00809 -0.00503 0.01253 D13 0.01904 0.00335 0.00753 0.02844 0.03471 0.05374 D14 -2.69111 -0.01272 -0.02764 -0.21730 -0.25074 -2.94186 D15 2.69259 0.01374 0.02823 0.25383 0.29048 2.98307 D16 -0.01757 -0.00233 -0.00695 0.00809 0.00503 -0.01253 Item Value Threshold Converged? Maximum Force 0.051371 0.000450 NO RMS Force 0.012589 0.000300 NO Maximum Displacement 0.273327 0.001800 NO RMS Displacement 0.118408 0.001200 NO Predicted change in Energy=-3.608549D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.924877 0.419795 -0.044207 2 6 0 -2.672338 2.671231 -0.166693 3 6 0 -3.770785 1.909858 -0.166694 4 1 0 -2.510536 3.730863 -0.387172 5 1 0 -4.819802 2.130228 -0.387175 6 6 0 -1.468100 1.755726 -0.134870 7 6 0 -3.336141 0.460918 -0.134871 8 8 0 -0.274089 1.944248 -0.300201 9 8 0 -3.931711 -0.590983 -0.300205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.375430 0.000000 3 C 2.375430 1.336516 0.000000 4 H 3.379911 1.094354 2.225511 0.000000 5 H 3.379911 2.225511 1.094354 2.809759 0.000000 6 C 1.414771 1.513061 2.308058 2.247554 3.381984 7 C 1.414771 2.308058 1.513061 3.381985 2.247554 8 O 2.261546 2.509567 3.499413 2.863783 4.550347 9 O 2.261546 3.499413 2.509567 4.550347 2.863784 6 7 8 9 6 C 0.000000 7 C 2.272907 0.000000 8 O 1.220056 3.406430 0.000000 9 O 3.406430 1.220056 4.450348 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 8 0 0.000000 -0.971227 -0.135232 2 6 0 -0.668258 1.306273 -0.039871 3 6 0 0.668258 1.306273 -0.039872 4 1 0 -1.404880 2.087554 0.171315 5 1 0 1.404879 2.087554 0.171315 6 6 0 -1.136453 -0.132452 -0.054556 7 6 0 1.136454 -0.132452 -0.054556 8 8 0 -2.225174 -0.655697 0.117022 9 8 0 2.225174 -0.655697 0.117023 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3392045 2.4655231 1.7863070 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 176.7379669881 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_m_anyhdride_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002320 0.000000 0.000000 Ang= 0.27 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) = -0.116010163422 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 8 -0.004890236 0.007055164 -0.000510929 2 6 0.020347260 0.001214644 -0.010850541 3 6 -0.008278365 -0.018626468 -0.010850754 4 1 -0.003731691 0.000094126 0.008383202 5 1 0.001221498 0.003527249 0.008383296 6 6 -0.002164621 0.001367762 -0.003579344 7 6 -0.000521021 0.002506824 -0.003579456 8 8 -0.008823247 -0.003998204 0.006302221 9 8 0.006840422 0.006858902 0.006302305 ------------------------------------------------------------------- Cartesian Forces: Max 0.020347260 RMS 0.007733182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010257571 RMS 0.005095166 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= -2.73D-02 DEPred=-3.61D-02 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 8.04D-01 DXNew= 8.4853D-01 2.4127D+00 Trust test= 7.56D-01 RLast= 8.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.00586 0.00606 0.00753 0.01052 Eigenvalues --- 0.02211 0.14082 0.15151 0.22695 0.23028 Eigenvalues --- 0.24732 0.25062 0.28889 0.30961 0.31812 Eigenvalues --- 0.31952 0.37442 0.39929 0.51823 0.80209 Eigenvalues --- 0.81790 RFO step: Lambda=-1.02461082D-02 EMin= 4.71933204D-03 Quartic linear search produced a step of 0.39545. Iteration 1 RMS(Cart)= 0.08337256 RMS(Int)= 0.02716458 Iteration 2 RMS(Cart)= 0.01926955 RMS(Int)= 0.01039070 Iteration 3 RMS(Cart)= 0.00059952 RMS(Int)= 0.01036769 Iteration 4 RMS(Cart)= 0.00000504 RMS(Int)= 0.01036769 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.01036769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67353 -0.00769 0.00798 -0.03044 -0.02717 2.64636 R2 2.67353 -0.00769 0.00798 -0.03044 -0.02717 2.64636 R3 2.52565 0.01026 -0.04139 0.12209 0.08653 2.61218 R4 2.06803 -0.00215 -0.00587 0.00203 -0.00384 2.06419 R5 2.85927 -0.00921 0.00900 -0.04843 -0.03771 2.82156 R6 2.06803 -0.00215 -0.00587 0.00203 -0.00384 2.06419 R7 2.85927 -0.00921 0.00900 -0.04843 -0.03771 2.82156 R8 2.30557 -0.01011 -0.00694 -0.00393 -0.01087 2.29470 R9 2.30557 -0.01011 -0.00694 -0.00393 -0.01087 2.29470 A1 1.86555 0.00355 0.00083 0.01487 0.01751 1.88306 A2 2.30920 -0.00143 0.00064 0.03179 0.00383 2.31303 A3 1.88540 -0.00207 0.00922 -0.02158 -0.01476 1.87063 A4 2.06285 0.00492 0.03401 0.02989 0.03466 2.09750 A5 2.30920 -0.00143 0.00064 0.03179 0.00383 2.31303 A6 1.88540 -0.00207 0.00922 -0.02158 -0.01476 1.87063 A7 2.06285 0.00492 0.03401 0.02989 0.03465 2.09750 A8 1.89203 0.00031 -0.01039 0.01845 0.00806 1.90008 A9 2.06073 -0.00331 0.01408 -0.01685 -0.01362 2.04711 A10 2.32206 0.00358 0.02273 0.00206 0.01394 2.33599 A11 1.89202 0.00031 -0.01039 0.01845 0.00806 1.90008 A12 2.06072 -0.00331 0.01408 -0.01685 -0.01362 2.04711 A13 2.32206 0.00358 0.02273 0.00206 0.01394 2.33600 D1 0.08587 -0.00012 0.02187 -0.08333 -0.06376 0.02211 D2 -2.93494 -0.00455 -0.07507 -0.10996 -0.18416 -3.11910 D3 -0.08587 0.00012 -0.02187 0.08333 0.06376 -0.02211 D4 2.93494 0.00455 0.07507 0.10996 0.18416 3.11910 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.88780 0.00758 0.13450 0.19664 0.32419 -3.07120 D7 -2.88780 -0.00758 -0.13450 -0.19664 -0.32419 3.07120 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.05374 0.00024 -0.01372 0.05299 0.04012 -0.01362 D10 2.94186 0.00486 0.09916 0.08365 0.18564 3.12750 D11 -2.98307 -0.00521 -0.11487 -0.11317 -0.23214 3.06797 D12 0.01253 -0.00059 -0.00199 -0.08251 -0.08662 -0.07409 D13 0.05374 -0.00024 0.01372 -0.05299 -0.04012 0.01362 D14 -2.94186 -0.00486 -0.09916 -0.08365 -0.18564 -3.12750 D15 2.98307 0.00521 0.11487 0.11317 0.23214 -3.06798 D16 -0.01253 0.00059 0.00199 0.08251 0.08662 0.07409 Item Value Threshold Converged? Maximum Force 0.010258 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.242872 0.001800 NO RMS Displacement 0.097515 0.001200 NO Predicted change in Energy=-8.660519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.936365 0.436368 -0.122558 2 6 0 -2.646759 2.674518 -0.292194 3 6 0 -3.782840 1.887059 -0.292195 4 1 0 -2.498516 3.756730 -0.289804 5 1 0 -4.848242 2.128050 -0.289807 6 6 0 -1.473520 1.756018 -0.196083 7 6 0 -3.334512 0.466097 -0.196085 8 8 0 -0.271509 1.926625 -0.171679 9 8 0 -3.916116 -0.599584 -0.171683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.354305 0.000000 3 C 2.354305 1.382307 0.000000 4 H 3.371764 1.092321 2.268295 0.000000 5 H 3.371764 2.268295 1.092321 2.858988 0.000000 6 C 1.400395 1.493107 2.315031 2.249944 3.396460 7 C 1.400395 2.315031 1.493107 3.396460 2.249945 8 O 2.234955 2.493126 3.513621 2.884926 4.582686 9 O 2.234955 3.513621 2.493126 4.582686 2.884926 6 7 8 9 6 C 0.000000 7 C 2.264329 0.000000 8 O 1.214303 3.393483 0.000000 9 O 3.393483 1.214303 4.434511 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 8 0 0.000000 -0.949218 -0.021913 2 6 0 -0.691153 1.301150 0.008150 3 6 0 0.691153 1.301150 0.008150 4 1 0 -1.429494 2.104443 -0.044183 5 1 0 1.429494 2.104443 -0.044182 6 6 0 -1.132165 -0.125321 0.000535 7 6 0 1.132165 -0.125321 0.000535 8 8 0 -2.217255 -0.670318 0.009966 9 8 0 2.217255 -0.670318 0.009966 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4330100 2.4818299 1.7911070 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 177.1262397528 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_m_anyhdride_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000636 0.000000 0.000000 Ang= -0.07 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) = -0.119527168332 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 8 0.005811196 -0.008383924 0.000170615 2 6 -0.035000096 -0.021364602 0.003756685 3 6 0.032288937 0.025276090 0.003756685 4 1 -0.004479717 -0.002158305 -0.002577894 5 1 0.003593218 0.003437260 -0.002577853 6 6 -0.002374296 0.005786830 -0.001834955 7 6 -0.004585424 0.004254143 -0.001835001 8 8 0.007699359 0.000268089 0.000570853 9 8 -0.002953177 -0.007115581 0.000570863 ------------------------------------------------------------------- Cartesian Forces: Max 0.035000096 RMS 0.011804434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041274384 RMS 0.007676098 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.52D-03 DEPred=-8.66D-03 R= 4.06D-01 Trust test= 4.06D-01 RLast= 7.05D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.00500 0.00542 0.00671 0.01019 Eigenvalues --- 0.03017 0.13591 0.15927 0.22755 0.23056 Eigenvalues --- 0.25000 0.25251 0.28899 0.31331 0.31812 Eigenvalues --- 0.32039 0.39966 0.45456 0.57023 0.80209 Eigenvalues --- 0.82412 RFO step: Lambda=-2.69448854D-03 EMin= 4.60489940D-03 Quartic linear search produced a step of -0.32956. Iteration 1 RMS(Cart)= 0.03274427 RMS(Int)= 0.00237000 Iteration 2 RMS(Cart)= 0.00080608 RMS(Int)= 0.00221593 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00221593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64636 0.00562 0.00895 0.00210 0.01202 2.65838 R2 2.64636 0.00562 0.00895 0.00210 0.01202 2.65838 R3 2.61218 -0.04127 -0.02852 -0.05122 -0.08093 2.53125 R4 2.06419 -0.00275 0.00127 -0.01014 -0.00888 2.05531 R5 2.82156 0.00428 0.01243 -0.00444 0.00762 2.82918 R6 2.06419 -0.00275 0.00127 -0.01015 -0.00888 2.05531 R7 2.82156 0.00428 0.01243 -0.00444 0.00762 2.82918 R8 2.29470 0.00767 0.00358 -0.00314 0.00044 2.29515 R9 2.29470 0.00767 0.00358 -0.00314 0.00044 2.29515 A1 1.88306 -0.00833 -0.00577 0.00254 -0.00359 1.87948 A2 2.31303 -0.00755 -0.00126 -0.04305 -0.03830 2.27473 A3 1.87063 0.00647 0.00487 0.01135 0.01674 1.88737 A4 2.09750 0.00119 -0.01142 0.02885 0.02350 2.12100 A5 2.31303 -0.00755 -0.00126 -0.04305 -0.03830 2.27473 A6 1.87063 0.00647 0.00487 0.01135 0.01674 1.88737 A7 2.09750 0.00119 -0.01142 0.02885 0.02350 2.12100 A8 1.90008 -0.00230 -0.00265 -0.01168 -0.01505 1.88503 A9 2.04711 0.00018 0.00449 -0.00683 -0.00077 2.04634 A10 2.33599 0.00212 -0.00459 0.01851 0.01550 2.35149 A11 1.90008 -0.00230 -0.00265 -0.01168 -0.01505 1.88503 A12 2.04711 0.00018 0.00449 -0.00683 -0.00077 2.04634 A13 2.33600 0.00212 -0.00459 0.01851 0.01550 2.35149 D1 0.02211 -0.00001 0.02101 -0.07316 -0.05126 -0.02915 D2 -3.11910 0.00014 0.06069 -0.08915 -0.02811 3.13598 D3 -0.02211 0.00001 -0.02101 0.07316 0.05126 0.02915 D4 3.11910 -0.00014 -0.06069 0.08915 0.02811 -3.13598 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.07120 -0.00203 -0.10684 0.04794 -0.05629 -3.12748 D7 3.07120 0.00202 0.10684 -0.04795 0.05628 3.12748 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.01362 -0.00010 -0.01322 0.04504 0.03172 0.01810 D10 3.12750 -0.00028 -0.06118 0.06473 0.00273 3.13023 D11 3.06797 0.00117 0.07650 0.00081 0.07910 -3.13611 D12 -0.07409 0.00099 0.02855 0.02050 0.05011 -0.02398 D13 0.01362 0.00010 0.01322 -0.04504 -0.03172 -0.01810 D14 -3.12750 0.00028 0.06118 -0.06473 -0.00273 -3.13024 D15 -3.06798 -0.00117 -0.07650 -0.00081 -0.07909 3.13612 D16 0.07409 -0.00099 -0.02855 -0.02050 -0.05011 0.02398 Item Value Threshold Converged? Maximum Force 0.041274 0.000450 NO RMS Force 0.007676 0.000300 NO Maximum Displacement 0.105082 0.001800 NO RMS Displacement 0.032811 0.001200 NO Predicted change in Energy=-2.611501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.929641 0.426667 -0.161117 2 6 0 -2.660847 2.657254 -0.271260 3 6 0 -3.761730 1.894193 -0.271261 4 1 0 -2.554123 3.738969 -0.309017 5 1 0 -4.812095 2.173887 -0.309018 6 6 0 -1.468738 1.755535 -0.186421 7 6 0 -3.335738 0.461449 -0.186424 8 8 0 -0.266673 1.927674 -0.163783 9 8 0 -3.918795 -0.603745 -0.163787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.349960 0.000000 3 C 2.349960 1.339480 0.000000 4 H 3.373899 1.087622 2.205207 0.000000 5 H 3.373899 2.205207 1.087622 2.747348 0.000000 6 C 1.406755 1.497137 2.298747 2.264311 3.371660 7 C 1.406755 2.298747 1.497137 3.371660 2.264311 8 O 2.240199 2.505177 3.496869 2.921355 4.554402 9 O 2.240198 3.496869 2.505177 4.554402 2.921355 6 7 8 9 6 C 0.000000 7 C 2.271640 0.000000 8 O 1.214539 3.401395 0.000000 9 O 3.401395 1.214539 4.443655 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 8 0 0.000000 -0.954546 0.010285 2 6 0 -0.669740 1.297945 0.003497 3 6 0 0.669740 1.297945 0.003497 4 1 0 -1.373674 2.127023 -0.001788 5 1 0 1.373674 2.127023 -0.001789 6 6 0 -1.135820 -0.124753 -0.007507 7 6 0 1.135820 -0.124753 -0.007506 8 8 0 -2.221828 -0.668499 -0.001912 9 8 0 2.221828 -0.668499 -0.001912 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4283507 2.4840130 1.7917243 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 177.1887399415 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_m_anyhdride_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 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) = -0.121566972669 A.U. after 12 cycles NFock= 11 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 8 0.002767757 -0.003993080 0.002583388 2 6 0.009126340 0.007092139 0.001958662 3 6 -0.009843892 -0.006056914 0.001958799 4 1 0.000484165 0.002467383 -0.000672635 5 1 -0.002480391 0.000412576 -0.000672723 6 6 -0.002338418 0.000882941 -0.003632356 7 6 -0.000006086 0.002499632 -0.003632242 8 8 0.004204320 0.000468012 0.001054582 9 8 -0.001913794 -0.003772690 0.001054526 ------------------------------------------------------------------- Cartesian Forces: Max 0.009843892 RMS 0.003827666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012938533 RMS 0.002655667 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.04D-03 DEPred=-2.61D-03 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.4270D+00 6.3916D-01 Trust test= 7.81D-01 RLast= 2.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00490 0.00504 0.00669 0.01103 Eigenvalues --- 0.02982 0.14037 0.15997 0.22715 0.23687 Eigenvalues --- 0.24989 0.25440 0.28903 0.31395 0.31812 Eigenvalues --- 0.31972 0.39952 0.43326 0.71015 0.79827 Eigenvalues --- 0.80209 RFO step: Lambda=-1.05630662D-03 EMin= 4.56496255D-03 Quartic linear search produced a step of -0.17757. Iteration 1 RMS(Cart)= 0.02198816 RMS(Int)= 0.00158027 Iteration 2 RMS(Cart)= 0.00119731 RMS(Int)= 0.00119467 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00119467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65838 0.00364 -0.00213 0.00982 0.00743 2.66581 R2 2.65838 0.00364 -0.00213 0.00982 0.00743 2.66581 R3 2.53125 0.01294 0.01437 0.00423 0.01892 2.55017 R4 2.05531 0.00252 0.00158 0.00417 0.00575 2.06106 R5 2.82918 0.00206 -0.00135 0.00608 0.00483 2.83401 R6 2.05531 0.00252 0.00158 0.00417 0.00575 2.06106 R7 2.82918 0.00206 -0.00135 0.00608 0.00483 2.83401 R8 2.29515 0.00425 -0.00008 0.00692 0.00684 2.30199 R9 2.29515 0.00425 -0.00008 0.00692 0.00684 2.30199 A1 1.87948 0.00067 0.00064 -0.00406 -0.00344 1.87604 A2 2.27473 0.00090 0.00680 -0.00630 -0.00102 2.27371 A3 1.88737 -0.00135 -0.00297 0.00028 -0.00285 1.88452 A4 2.12100 0.00046 -0.00417 0.00721 0.00154 2.12254 A5 2.27473 0.00090 0.00680 -0.00630 -0.00102 2.27371 A6 1.88737 -0.00135 -0.00297 0.00028 -0.00285 1.88452 A7 2.12100 0.00046 -0.00417 0.00721 0.00154 2.12254 A8 1.88503 0.00104 0.00267 0.00324 0.00352 1.88854 A9 2.04634 -0.00073 0.00014 -0.00255 -0.00530 2.04103 A10 2.35149 -0.00028 -0.00275 0.00249 -0.00313 2.34836 A11 1.88503 0.00104 0.00267 0.00324 0.00352 1.88854 A12 2.04634 -0.00073 0.00014 -0.00255 -0.00530 2.04103 A13 2.35149 -0.00028 -0.00275 0.00249 -0.00313 2.34836 D1 -0.02915 0.00116 0.00910 0.08667 0.09557 0.06642 D2 3.13598 0.00006 0.00499 -0.02678 -0.02181 3.11417 D3 0.02915 -0.00116 -0.00910 -0.08667 -0.09557 -0.06642 D4 -3.13598 -0.00006 -0.00499 0.02677 0.02181 -3.11417 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.12748 -0.00038 0.00999 -0.09907 -0.08926 3.06644 D7 3.12748 0.00038 -0.00999 0.09907 0.08927 -3.06644 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.01810 -0.00074 -0.00563 -0.05374 -0.05937 -0.04128 D10 3.13023 0.00064 -0.00049 0.08814 0.08758 -3.06538 D11 -3.13611 -0.00039 -0.01405 0.03473 0.02056 -3.11555 D12 -0.02398 0.00099 -0.00890 0.17661 0.16751 0.14354 D13 -0.01810 0.00074 0.00563 0.05374 0.05937 0.04128 D14 -3.13024 -0.00064 0.00049 -0.08813 -0.08757 3.06538 D15 3.13612 0.00039 0.01404 -0.03473 -0.02056 3.11555 D16 0.02398 -0.00099 0.00890 -0.17661 -0.16751 -0.14353 Item Value Threshold Converged? Maximum Force 0.012939 0.000450 NO RMS Force 0.002656 0.000300 NO Maximum Displacement 0.067049 0.001800 NO RMS Displacement 0.021835 0.001200 NO Predicted change in Energy=-6.770164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.927282 0.423265 -0.153226 2 6 0 -2.658891 2.663222 -0.244838 3 6 0 -3.768004 1.894455 -0.244838 4 1 0 -2.551493 3.745935 -0.320651 5 1 0 -4.819541 2.173868 -0.320653 6 6 0 -1.465992 1.754628 -0.221902 7 6 0 -3.335853 0.458560 -0.221902 8 8 0 -0.262313 1.926269 -0.147036 9 8 0 -3.919010 -0.608320 -0.147041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358188 0.000000 3 C 2.358188 1.349494 0.000000 4 H 3.384938 1.090665 2.216670 0.000000 5 H 3.384938 2.216670 1.090665 2.759608 0.000000 6 C 1.410685 1.499692 2.306369 2.270103 3.381095 7 C 1.410685 2.306369 1.499692 3.381095 2.270103 8 O 2.243030 2.509233 3.507200 2.929449 4.567251 9 O 2.243030 3.507200 2.509233 4.567251 2.929449 6 7 8 9 6 C 0.000000 7 C 2.275120 0.000000 8 O 1.218158 3.406820 0.000000 9 O 3.406820 1.218158 4.449222 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 8 0 0.000000 -0.957602 0.002556 2 6 0 -0.674747 1.301934 -0.013776 3 6 0 0.674747 1.301934 -0.013777 4 1 0 -1.379804 2.133281 0.022370 5 1 0 1.379804 2.133281 0.022369 6 6 0 -1.137560 -0.123841 0.031442 7 6 0 1.137560 -0.123841 0.031440 8 8 0 -2.224611 -0.671429 -0.017323 9 8 0 2.224611 -0.671429 -0.017322 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3836380 2.4752307 1.7841230 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 176.9288856320 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_m_anyhdride_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 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) = -0.120534711927 A.U. after 13 cycles NFock= 12 Conv=0.35D-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 8 -0.000909517 0.001312142 -0.007517571 2 6 0.000449753 -0.002217495 -0.008517142 3 6 0.001918633 -0.001199381 -0.008517009 4 1 0.000051305 0.000033170 0.003044014 5 1 -0.000049068 -0.000036392 0.003044065 6 6 0.000863110 0.000418110 0.013580617 7 6 -0.000694439 -0.000661574 0.013580082 8 8 -0.003443701 -0.000646433 -0.004348632 9 8 0.001813923 0.002997852 -0.004348424 ------------------------------------------------------------------- Cartesian Forces: Max 0.013580617 RMS 0.004966511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004139973 RMS 0.001946006 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 1.03D-03 DEPred=-6.77D-04 R=-1.52D+00 Trust test=-1.52D+00 RLast= 3.40D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72939. Iteration 1 RMS(Cart)= 0.01584321 RMS(Int)= 0.00059649 Iteration 2 RMS(Cart)= 0.00064208 RMS(Int)= 0.00023908 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00023908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66581 -0.00195 -0.00542 0.00000 -0.00536 2.66045 R2 2.66581 -0.00195 -0.00542 0.00000 -0.00536 2.66045 R3 2.55017 -0.00148 -0.01380 0.00000 -0.01387 2.53630 R4 2.06106 -0.00017 -0.00419 0.00000 -0.00419 2.05686 R5 2.83401 -0.00209 -0.00352 0.00000 -0.00354 2.83046 R6 2.06106 -0.00017 -0.00419 0.00000 -0.00419 2.05686 R7 2.83401 -0.00209 -0.00352 0.00000 -0.00354 2.83046 R8 2.30199 -0.00376 -0.00499 0.00000 -0.00499 2.29700 R9 2.30199 -0.00376 -0.00499 0.00000 -0.00499 2.29700 A1 1.87604 0.00000 0.00251 0.00000 0.00253 1.87857 A2 2.27371 0.00016 0.00074 0.00000 0.00106 2.27477 A3 1.88452 -0.00007 0.00208 0.00000 0.00212 1.88664 A4 2.12254 0.00002 -0.00113 0.00000 -0.00081 2.12173 A5 2.27371 0.00016 0.00074 0.00000 0.00106 2.27477 A6 1.88452 -0.00007 0.00208 0.00000 0.00212 1.88664 A7 2.12254 0.00002 -0.00113 0.00000 -0.00081 2.12173 A8 1.88854 0.00022 -0.00257 0.00000 -0.00208 1.88646 A9 2.04103 -0.00024 0.00387 0.00000 0.00444 2.04547 A10 2.34836 0.00047 0.00228 0.00000 0.00285 2.35121 A11 1.88854 0.00022 -0.00257 0.00000 -0.00208 1.88646 A12 2.04103 -0.00024 0.00387 0.00000 0.00444 2.04547 A13 2.34836 0.00047 0.00228 0.00000 0.00285 2.35121 D1 0.06642 -0.00387 -0.06971 0.00000 -0.06970 -0.00328 D2 3.11417 0.00012 0.01591 0.00000 0.01591 3.13007 D3 -0.06642 0.00387 0.06971 0.00000 0.06970 0.00328 D4 -3.11417 -0.00012 -0.01590 0.00000 -0.01590 -3.13007 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.06644 0.00178 0.06511 0.00000 0.06509 3.13153 D7 -3.06644 -0.00178 -0.06511 0.00000 -0.06510 -3.13153 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.04128 0.00240 0.04331 0.00000 0.04332 0.00204 D10 -3.06538 -0.00254 -0.06388 0.00000 -0.06387 -3.12924 D11 -3.11555 0.00080 -0.01500 0.00000 -0.01500 -3.13056 D12 0.14354 -0.00414 -0.12218 0.00000 -0.12219 0.02135 D13 0.04128 -0.00240 -0.04331 0.00000 -0.04332 -0.00204 D14 3.06538 0.00254 0.06387 0.00000 0.06386 3.12924 D15 3.11555 -0.00080 0.01500 0.00000 0.01501 3.13056 D16 -0.14353 0.00414 0.12218 0.00000 0.12218 -0.02135 Item Value Threshold Converged? Maximum Force 0.004140 0.000450 NO RMS Force 0.001946 0.000300 NO Maximum Displacement 0.048957 0.001800 NO RMS Displacement 0.015908 0.001200 NO Predicted change in Energy=-1.578628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.928813 0.425473 -0.158946 2 6 0 -2.660406 2.658965 -0.264127 3 6 0 -3.763486 1.894380 -0.264128 4 1 0 -2.553256 3.741057 -0.312166 5 1 0 -4.814355 2.173807 -0.312168 6 6 0 -1.467904 1.755221 -0.195995 7 6 0 -3.335737 0.460558 -0.195997 8 8 0 -0.265226 1.927561 -0.159278 9 8 0 -3.919197 -0.605139 -0.159282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.352611 0.000000 3 C 2.352611 1.342153 0.000000 4 H 3.377352 1.088446 2.208434 0.000000 5 H 3.377352 2.208434 1.088446 2.751153 0.000000 6 C 1.407849 1.497817 2.300805 2.266061 3.374529 7 C 1.407849 2.300805 1.497817 3.374529 2.266061 8 O 2.241381 2.506558 3.499988 2.923564 4.558354 9 O 2.241381 3.499988 2.506559 4.558354 2.923564 6 7 8 9 6 C 0.000000 7 C 2.272652 0.000000 8 O 1.215518 3.403157 0.000000 9 O 3.403157 1.215518 4.445905 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 8 0 0.000000 -0.955688 0.008171 2 6 0 -0.671076 1.299161 -0.001165 3 6 0 0.671076 1.299161 -0.001165 4 1 0 -1.375577 2.128835 0.004750 5 1 0 1.375577 2.128835 0.004749 6 6 0 -1.136326 -0.124560 0.003008 7 6 0 1.136326 -0.124560 0.003008 8 8 0 -2.222952 -0.669212 -0.006062 9 8 0 2.222952 -0.669212 -0.006062 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4157550 2.4810846 1.7892102 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 177.1106781660 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 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_m_anyhdride_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 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) = -0.121733414877 A.U. after 8 cycles NFock= 7 Conv=0.93D-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 8 0.001665019 -0.002402146 -0.000128150 2 6 0.006828894 0.004459668 -0.000845248 3 6 -0.006572586 -0.004829447 -0.000845112 4 1 0.000353608 0.001768387 0.000326130 5 1 -0.001780027 0.000289512 0.000326080 6 6 -0.001467571 0.000778457 0.000937116 7 6 -0.000213872 0.001647468 0.000937057 8 8 0.001976431 0.000102774 -0.000353944 9 8 -0.000789896 -0.001814671 -0.000353930 ------------------------------------------------------------------- Cartesian Forces: Max 0.006828894 RMS 0.002472890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008937247 RMS 0.001697404 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00490 0.00666 0.00801 0.02574 Eigenvalues --- 0.04120 0.13949 0.15998 0.22718 0.23589 Eigenvalues --- 0.24863 0.24999 0.28905 0.31224 0.31812 Eigenvalues --- 0.31966 0.39954 0.42556 0.70993 0.78208 Eigenvalues --- 0.80209 RFO step: Lambda=-2.21522087D-04 EMin= 4.56394764D-03 Quartic linear search produced a step of -0.00043. Iteration 1 RMS(Cart)= 0.00642672 RMS(Int)= 0.00004944 Iteration 2 RMS(Cart)= 0.00004736 RMS(Int)= 0.00001693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66045 0.00202 0.00000 0.00431 0.00431 2.66476 R2 2.66045 0.00202 0.00000 0.00431 0.00431 2.66476 R3 2.53630 0.00894 0.00000 0.01272 0.01272 2.54902 R4 2.05686 0.00178 0.00000 0.00502 0.00502 2.06188 R5 2.83046 0.00084 0.00000 0.00278 0.00278 2.83324 R6 2.05686 0.00178 0.00000 0.00502 0.00502 2.06188 R7 2.83046 0.00084 0.00000 0.00278 0.00278 2.83324 R8 2.29700 0.00196 0.00000 0.00353 0.00353 2.30052 R9 2.29700 0.00196 0.00000 0.00353 0.00353 2.30052 A1 1.87857 0.00048 0.00000 -0.00456 -0.00454 1.87403 A2 2.27477 0.00070 0.00000 0.00353 0.00350 2.27828 A3 1.88664 -0.00101 0.00000 -0.00272 -0.00272 1.88392 A4 2.12173 0.00031 0.00000 -0.00072 -0.00074 2.12099 A5 2.27477 0.00070 0.00000 0.00353 0.00350 2.27828 A6 1.88664 -0.00101 0.00000 -0.00272 -0.00272 1.88392 A7 2.12173 0.00031 0.00000 -0.00072 -0.00074 2.12099 A8 1.88646 0.00078 0.00000 0.00500 0.00499 1.89145 A9 2.04547 -0.00057 0.00000 -0.00233 -0.00237 2.04310 A10 2.35121 -0.00020 0.00000 -0.00255 -0.00259 2.34862 A11 1.88646 0.00078 0.00000 0.00500 0.00499 1.89145 A12 2.04547 -0.00057 0.00000 -0.00233 -0.00237 2.04310 A13 2.35121 -0.00020 0.00000 -0.00255 -0.00259 2.34862 D1 -0.00328 -0.00020 -0.00001 0.00146 0.00145 -0.00183 D2 3.13007 0.00007 0.00000 0.01347 0.01349 -3.13962 D3 0.00328 0.00020 0.00001 -0.00146 -0.00145 0.00183 D4 -3.13007 -0.00007 0.00000 -0.01347 -0.01349 3.13963 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13153 0.00020 0.00001 0.01081 0.01084 -3.14081 D7 -3.13153 -0.00020 -0.00001 -0.01081 -0.01084 3.14081 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00204 0.00013 0.00001 -0.00090 -0.00089 0.00114 D10 -3.12924 -0.00022 -0.00001 -0.01595 -0.01596 3.13798 D11 -3.13056 -0.00006 0.00000 -0.01060 -0.01059 -3.14115 D12 0.02135 -0.00041 -0.00002 -0.02565 -0.02566 -0.00431 D13 -0.00204 -0.00013 -0.00001 0.00090 0.00090 -0.00114 D14 3.12924 0.00022 0.00001 0.01595 0.01596 -3.13798 D15 3.13056 0.00006 0.00000 0.01060 0.01059 3.14115 D16 -0.02135 0.00041 0.00002 0.02565 0.02565 0.00430 Item Value Threshold Converged? Maximum Force 0.008937 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.017678 0.001800 NO RMS Displacement 0.006431 0.001200 NO Predicted change in Energy=-1.111785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.926583 0.422256 -0.149591 2 6 0 -2.658815 2.662575 -0.267308 3 6 0 -3.767425 1.894157 -0.267307 4 1 0 -2.547757 3.747155 -0.310384 5 1 0 -4.821995 2.170798 -0.310385 6 6 0 -1.467808 1.754992 -0.192097 7 6 0 -3.335556 0.460388 -0.192099 8 8 0 -0.262916 1.927045 -0.166455 9 8 0 -3.919525 -0.607483 -0.166460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359883 0.000000 3 C 2.359883 1.348882 0.000000 4 H 3.386246 1.091102 2.218794 0.000000 5 H 3.386246 2.218794 1.091102 2.767139 0.000000 6 C 1.410129 1.499286 2.305051 2.269139 3.381931 7 C 1.410130 2.305051 1.499286 3.381931 2.269139 8 O 2.243315 2.508288 3.506114 2.924724 4.567858 9 O 2.243315 3.506114 2.508288 4.567858 2.924724 6 7 8 9 6 C 0.000000 7 C 2.272549 0.000000 8 O 1.217385 3.404829 0.000000 9 O 3.404829 1.217385 4.449115 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 8 0 0.000000 -0.959431 -0.000737 2 6 0 -0.674441 1.302024 0.000197 3 6 0 0.674441 1.302024 0.000195 4 1 0 -1.383570 2.131264 0.000451 5 1 0 1.383570 2.131264 0.000450 6 6 0 -1.136275 -0.124359 -0.001356 7 6 0 1.136275 -0.124359 -0.001355 8 8 0 -2.224557 -0.669941 0.001182 9 8 0 2.224557 -0.669941 0.001182 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3880708 2.4765104 1.7846455 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 176.9522610396 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_m_anyhdride_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 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) = -0.121807147085 A.U. after 12 cycles NFock= 11 Conv=0.22D-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 8 -0.001301537 0.001877740 0.000137483 2 6 0.000664955 -0.001244753 0.000280052 3 6 0.000932216 -0.001059514 0.000279356 4 1 -0.000191252 -0.000500337 -0.000027395 5 1 0.000535637 0.000003492 -0.000027292 6 6 0.000876720 0.000277641 -0.000446842 7 6 -0.000567683 -0.000723534 -0.000446318 8 8 -0.002076308 -0.000425624 0.000125538 9 8 0.001127253 0.001794890 0.000125419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002076308 RMS 0.000883179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002112541 RMS 0.000741764 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -7.37D-05 DEPred=-1.11D-04 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 7.1352D-01 1.6648D-01 Trust test= 6.63D-01 RLast= 5.55D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00490 0.00667 0.00808 0.02588 Eigenvalues --- 0.04161 0.14001 0.16000 0.22724 0.24185 Eigenvalues --- 0.25000 0.27353 0.28905 0.30616 0.31812 Eigenvalues --- 0.33002 0.39951 0.44751 0.65936 0.80209 Eigenvalues --- 0.96095 RFO step: Lambda=-1.72267499D-05 EMin= 4.56349830D-03 Quartic linear search produced a step of -0.24987. Iteration 1 RMS(Cart)= 0.00184213 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66476 -0.00135 -0.00108 -0.00080 -0.00187 2.66289 R2 2.66476 -0.00135 -0.00108 -0.00080 -0.00187 2.66289 R3 2.54902 -0.00084 -0.00318 0.00327 0.00009 2.54911 R4 2.06188 -0.00052 -0.00125 0.00020 -0.00105 2.06083 R5 2.83324 -0.00170 -0.00069 -0.00289 -0.00358 2.82966 R6 2.06188 -0.00052 -0.00125 0.00020 -0.00105 2.06083 R7 2.83324 -0.00170 -0.00069 -0.00289 -0.00358 2.82966 R8 2.30052 -0.00211 -0.00088 -0.00103 -0.00192 2.29861 R9 2.30052 -0.00211 -0.00088 -0.00103 -0.00192 2.29861 A1 1.87403 0.00062 0.00113 0.00143 0.00257 1.87660 A2 2.27828 -0.00021 -0.00088 -0.00076 -0.00163 2.27665 A3 1.88392 0.00013 0.00068 -0.00009 0.00058 1.88451 A4 2.12099 0.00008 0.00019 0.00085 0.00104 2.12203 A5 2.27828 -0.00021 -0.00088 -0.00076 -0.00163 2.27665 A6 1.88392 0.00013 0.00068 -0.00009 0.00058 1.88451 A7 2.12099 0.00008 0.00019 0.00085 0.00104 2.12203 A8 1.89145 -0.00044 -0.00125 -0.00062 -0.00187 1.88958 A9 2.04310 0.00006 0.00059 -0.00037 0.00022 2.04333 A10 2.34862 0.00038 0.00065 0.00100 0.00165 2.35028 A11 1.89145 -0.00044 -0.00125 -0.00062 -0.00187 1.88958 A12 2.04310 0.00006 0.00059 -0.00037 0.00022 2.04333 A13 2.34862 0.00038 0.00065 0.00100 0.00165 2.35028 D1 -0.00183 0.00013 -0.00036 0.00257 0.00221 0.00037 D2 -3.13962 -0.00003 -0.00337 0.00050 -0.00286 3.14070 D3 0.00183 -0.00013 0.00036 -0.00256 -0.00220 -0.00037 D4 3.13963 0.00003 0.00337 -0.00051 0.00285 -3.14071 D5 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 -3.14081 -0.00001 -0.00271 0.00193 -0.00078 3.14159 D7 3.14081 0.00001 0.00271 -0.00192 0.00079 -3.14158 D8 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D9 0.00114 -0.00008 0.00022 -0.00161 -0.00139 -0.00024 D10 3.13798 0.00012 0.00399 0.00096 0.00495 -3.14025 D11 -3.14115 -0.00007 0.00265 -0.00332 -0.00067 3.14136 D12 -0.00431 0.00013 0.00641 -0.00074 0.00567 0.00136 D13 -0.00114 0.00008 -0.00022 0.00158 0.00136 0.00022 D14 -3.13798 -0.00012 -0.00399 -0.00097 -0.00496 3.14024 D15 3.14115 0.00007 -0.00265 0.00331 0.00067 -3.14137 D16 0.00430 -0.00013 -0.00641 0.00076 -0.00565 -0.00134 Item Value Threshold Converged? Maximum Force 0.002113 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.004166 0.001800 NO RMS Displacement 0.001844 0.001200 NO Predicted change in Energy=-1.768865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.928111 0.424461 -0.150635 2 6 0 -2.658007 2.661452 -0.267261 3 6 0 -3.766657 1.893006 -0.267270 4 1 0 -2.548779 3.745668 -0.310032 5 1 0 -4.820244 2.171233 -0.310045 6 6 0 -1.467925 1.755637 -0.193871 7 6 0 -3.336120 0.460724 -0.193866 8 8 0 -0.263961 1.926424 -0.164555 9 8 0 -3.918576 -0.606723 -0.164553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.355945 0.000000 3 C 2.355945 1.348930 0.000000 4 H 3.382463 1.090544 2.217524 0.000000 5 H 3.382463 2.217524 1.090544 2.763766 0.000000 6 C 1.409138 1.497391 2.304002 2.267589 3.379979 7 C 1.409138 2.304002 1.497391 3.379979 2.267589 8 O 2.241759 2.506446 3.504361 2.924245 4.565175 9 O 2.241759 3.504361 2.506446 4.565175 2.924245 6 7 8 9 6 C 0.000000 7 C 2.273093 0.000000 8 O 1.216371 3.404012 0.000000 9 O 3.404012 1.216371 4.446690 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 8 0 0.000000 -0.956937 0.000438 2 6 0 -0.674465 1.300400 -0.000022 3 6 0 0.674465 1.300400 -0.000012 4 1 0 -1.381883 2.130368 -0.000300 5 1 0 1.381883 2.130368 -0.000286 6 6 0 -1.136546 -0.123911 0.000466 7 6 0 1.136546 -0.123911 0.000461 8 8 0 -2.223345 -0.670195 -0.000517 9 8 0 2.223345 -0.670195 -0.000518 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4024135 2.4785314 1.7868127 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 177.0240381903 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_m_anyhdride_AM1.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) = -0.121823479244 A.U. after 10 cycles NFock= 9 Conv=0.97D-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 8 0.000135384 -0.000195329 -0.000061274 2 6 -0.000300218 -0.000116656 -0.000056712 3 6 0.000214499 0.000240321 -0.000053386 4 1 -0.000126745 -0.000027193 0.000002906 5 1 0.000069951 0.000109130 0.000002694 6 6 -0.000296398 0.000043896 0.000128328 7 6 0.000063023 0.000292810 0.000125000 8 8 0.000304465 -0.000045832 -0.000044191 9 8 -0.000063961 -0.000301147 -0.000043364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304465 RMS 0.000162438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402752 RMS 0.000116787 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 4 6 5 7 8 9 DE= -1.63D-05 DEPred=-1.77D-05 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 7.1352D-01 4.3945D-02 Trust test= 9.23D-01 RLast= 1.46D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00456 0.00490 0.00666 0.00809 0.02587 Eigenvalues --- 0.04378 0.13005 0.16000 0.22724 0.23693 Eigenvalues --- 0.25000 0.27669 0.28905 0.30592 0.31812 Eigenvalues --- 0.33165 0.39954 0.45852 0.71841 0.80209 Eigenvalues --- 0.99853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-7.32425659D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92464 0.07536 Iteration 1 RMS(Cart)= 0.00058357 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66289 0.00005 0.00014 -0.00005 0.00009 2.66297 R2 2.66289 0.00005 0.00014 -0.00005 0.00009 2.66297 R3 2.54911 -0.00040 -0.00001 -0.00053 -0.00054 2.54857 R4 2.06083 -0.00004 0.00008 -0.00016 -0.00008 2.06075 R5 2.82966 0.00013 0.00027 -0.00005 0.00022 2.82988 R6 2.06083 -0.00004 0.00008 -0.00016 -0.00008 2.06075 R7 2.82966 0.00013 0.00027 -0.00005 0.00022 2.82988 R8 2.29861 0.00029 0.00014 0.00009 0.00023 2.29884 R9 2.29861 0.00029 0.00014 0.00009 0.00023 2.29884 A1 1.87660 -0.00014 -0.00019 -0.00004 -0.00023 1.87637 A2 2.27665 -0.00014 0.00012 -0.00094 -0.00082 2.27583 A3 1.88451 0.00003 -0.00004 0.00008 0.00003 1.88454 A4 2.12203 0.00011 -0.00008 0.00086 0.00078 2.12281 A5 2.27665 -0.00014 0.00012 -0.00094 -0.00082 2.27583 A6 1.88451 0.00003 -0.00004 0.00008 0.00003 1.88454 A7 2.12203 0.00011 -0.00008 0.00086 0.00078 2.12281 A8 1.88958 0.00004 0.00014 -0.00006 0.00008 1.88966 A9 2.04333 -0.00012 -0.00002 -0.00045 -0.00047 2.04286 A10 2.35028 0.00008 -0.00012 0.00052 0.00039 2.35067 A11 1.88958 0.00004 0.00014 -0.00006 0.00008 1.88966 A12 2.04333 -0.00012 -0.00002 -0.00045 -0.00047 2.04286 A13 2.35028 0.00008 -0.00012 0.00052 0.00039 2.35067 D1 0.00037 -0.00004 -0.00017 -0.00008 -0.00025 0.00012 D2 3.14070 0.00001 0.00022 0.00061 0.00082 3.14152 D3 -0.00037 0.00004 0.00017 0.00001 0.00017 -0.00019 D4 -3.14071 -0.00001 -0.00022 -0.00053 -0.00075 -3.14145 D5 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00004 D6 3.14159 0.00000 0.00006 0.00005 0.00011 -3.14149 D7 -3.14158 0.00000 -0.00006 -0.00013 -0.00019 3.14141 D8 0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00011 D9 -0.00024 0.00002 0.00010 0.00014 0.00024 0.00000 D10 -3.14025 -0.00004 -0.00037 -0.00073 -0.00110 -3.14135 D11 3.14136 0.00003 0.00005 -0.00002 0.00003 3.14140 D12 0.00136 -0.00004 -0.00043 -0.00089 -0.00131 0.00005 D13 0.00022 -0.00002 -0.00010 0.00008 -0.00002 0.00019 D14 3.14024 0.00004 0.00037 0.00076 0.00113 3.14137 D15 -3.14137 -0.00002 -0.00005 0.00008 0.00003 -3.14134 D16 -0.00134 0.00004 0.00043 0.00076 0.00119 -0.00016 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.001945 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-6.358050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.928006 0.424308 -0.150256 2 6 0 -2.658150 2.661408 -0.267283 3 6 0 -3.766568 1.893127 -0.267224 4 1 0 -2.549808 3.745665 -0.310173 5 1 0 -4.819883 2.172200 -0.310083 6 6 0 -1.467958 1.755583 -0.193487 7 6 0 -3.336055 0.460733 -0.193548 8 8 0 -0.263786 1.925922 -0.164993 9 8 0 -3.918166 -0.607064 -0.165041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356146 0.000000 3 C 2.356146 1.348646 0.000000 4 H 3.382842 1.090500 2.216810 0.000000 5 H 3.382842 2.216810 1.090500 2.762070 0.000000 6 C 1.409186 1.497506 2.303902 2.268137 3.379729 7 C 1.409186 2.303902 1.497506 3.379729 2.268137 8 O 2.241581 2.506867 3.504426 2.925480 4.565054 9 O 2.241581 3.504426 2.506867 4.565054 2.925480 6 7 8 9 6 C 0.000000 7 C 2.272977 0.000000 8 O 1.216493 3.403885 0.000000 9 O 3.403885 1.216493 4.446404 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.956977 0.000016 2 6 0 -0.674323 1.300612 0.000047 3 6 0 0.674323 1.300612 -0.000024 4 1 0 -1.381035 2.131123 -0.000099 5 1 0 1.381035 2.131123 -0.000214 6 6 0 -1.136488 -0.123792 0.000076 7 6 0 1.136488 -0.123792 0.000118 8 8 0 -2.223202 -0.670517 -0.000074 9 8 0 2.223202 -0.670517 -0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996626 2.4789302 1.7868053 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 177.0218696359 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_m_anyhdride_AM1.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) = -0.121824194129 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 8 0.000020411 -0.000029456 -0.000016522 2 6 0.000072148 0.000000452 0.000011183 3 6 -0.000025036 -0.000068424 -0.000012925 4 1 -0.000031119 0.000003594 -0.000005580 5 1 0.000007528 0.000030440 -0.000004671 6 6 -0.000023982 0.000060266 0.000010238 7 6 -0.000048788 0.000044739 0.000036763 8 8 0.000028916 -0.000010541 -0.000005837 9 8 -0.000000079 -0.000031071 -0.000012650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072148 RMS 0.000031348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036988 RMS 0.000018525 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 4 6 5 7 8 9 10 DE= -7.15D-07 DEPred=-6.36D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.31D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00456 0.00492 0.00666 0.00814 0.02586 Eigenvalues --- 0.04226 0.10181 0.16000 0.22724 0.23286 Eigenvalues --- 0.25000 0.27673 0.28905 0.31033 0.31812 Eigenvalues --- 0.33745 0.39954 0.45604 0.76526 0.80209 Eigenvalues --- 0.98527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.33979278D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16787 -0.15795 -0.00991 Iteration 1 RMS(Cart)= 0.00038857 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66297 0.00004 0.00000 0.00012 0.00011 2.66309 R2 2.66297 0.00004 0.00000 0.00012 0.00011 2.66309 R3 2.54857 0.00004 -0.00009 0.00014 0.00005 2.54862 R4 2.06075 0.00000 -0.00002 0.00002 0.00000 2.06074 R5 2.82988 -0.00002 0.00000 -0.00012 -0.00012 2.82976 R6 2.06075 0.00000 -0.00002 0.00002 0.00000 2.06074 R7 2.82988 -0.00002 0.00000 -0.00012 -0.00012 2.82976 R8 2.29884 0.00003 0.00002 0.00001 0.00003 2.29887 R9 2.29884 0.00003 0.00002 0.00001 0.00003 2.29887 A1 1.87637 0.00001 -0.00001 0.00005 0.00003 1.87640 A2 2.27583 -0.00004 -0.00015 -0.00025 -0.00040 2.27544 A3 1.88454 0.00001 0.00001 0.00004 0.00005 1.88459 A4 2.12281 0.00003 0.00014 0.00021 0.00035 2.12316 A5 2.27583 -0.00004 -0.00015 -0.00025 -0.00040 2.27544 A6 1.88454 0.00001 0.00001 0.00004 0.00005 1.88459 A7 2.12281 0.00003 0.00014 0.00021 0.00035 2.12316 A8 1.88966 -0.00001 0.00000 -0.00006 -0.00006 1.88960 A9 2.04286 -0.00001 -0.00008 -0.00004 -0.00012 2.04274 A10 2.35067 0.00002 0.00008 0.00010 0.00018 2.35085 A11 1.88966 -0.00001 0.00000 -0.00006 -0.00006 1.88960 A12 2.04286 -0.00001 -0.00008 -0.00004 -0.00012 2.04274 A13 2.35067 0.00002 0.00008 0.00010 0.00018 2.35085 D1 0.00012 -0.00001 -0.00002 0.00023 0.00021 0.00033 D2 3.14152 0.00000 0.00011 -0.00040 -0.00029 3.14123 D3 -0.00019 0.00001 0.00001 0.00056 0.00057 0.00038 D4 -3.14145 -0.00001 -0.00010 -0.00042 -0.00052 3.14121 D5 0.00004 0.00000 0.00001 -0.00039 -0.00039 -0.00035 D6 -3.14149 0.00000 0.00001 0.00033 0.00034 -3.14115 D7 3.14141 0.00001 -0.00002 0.00061 0.00059 -3.14119 D8 -0.00011 0.00001 -0.00002 0.00133 0.00131 0.00119 D9 0.00000 0.00000 0.00003 -0.00102 -0.00099 -0.00099 D10 -3.14135 -0.00001 -0.00014 -0.00023 -0.00037 3.14147 D11 3.14140 0.00001 0.00000 -0.00012 -0.00012 3.14127 D12 0.00005 0.00000 -0.00016 0.00067 0.00050 0.00055 D13 0.00019 -0.00001 0.00001 -0.00122 -0.00121 -0.00102 D14 3.14137 0.00001 0.00014 0.00001 0.00015 3.14153 D15 -3.14134 -0.00001 0.00001 -0.00058 -0.00057 3.14128 D16 -0.00016 0.00001 0.00014 0.00065 0.00080 0.00064 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001162 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-6.120569D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4092 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4092 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3486 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4975 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4975 -DE/DX = 0.0 ! ! R8 R(6,8) 1.2165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.2165 -DE/DX = 0.0 ! ! A1 A(6,1,7) 107.508 -DE/DX = 0.0 ! ! A2 A(3,2,4) 130.3957 -DE/DX = 0.0 ! ! A3 A(3,2,6) 107.9763 -DE/DX = 0.0 ! ! A4 A(4,2,6) 121.628 -DE/DX = 0.0 ! ! A5 A(2,3,5) 130.3957 -DE/DX = 0.0 ! ! A6 A(2,3,7) 107.9763 -DE/DX = 0.0 ! ! A7 A(5,3,7) 121.628 -DE/DX = 0.0 ! ! A8 A(1,6,2) 108.2697 -DE/DX = 0.0 ! ! A9 A(1,6,8) 117.047 -DE/DX = 0.0 ! ! A10 A(2,6,8) 134.6833 -DE/DX = 0.0 ! ! A11 A(1,7,3) 108.2697 -DE/DX = 0.0 ! ! A12 A(1,7,9) 117.047 -DE/DX = 0.0 ! ! A13 A(3,7,9) 134.6833 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) 0.0071 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 179.9959 -DE/DX = 0.0 ! ! D3 D(6,1,7,3) -0.011 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) 180.0079 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0022 -DE/DX = 0.0 ! ! D6 D(4,2,3,7) -179.994 -DE/DX = 0.0 ! ! D7 D(6,2,3,5) -180.0103 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.0065 -DE/DX = 0.0 ! ! D9 D(3,2,6,1) -0.0001 -DE/DX = 0.0 ! ! D10 D(3,2,6,8) 180.0139 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) 179.9887 -DE/DX = 0.0 ! ! D12 D(4,2,6,8) 0.0027 -DE/DX = 0.0 ! ! D13 D(2,3,7,1) 0.0111 -DE/DX = 0.0 ! ! D14 D(2,3,7,9) 179.9875 -DE/DX = 0.0 ! ! D15 D(5,3,7,1) 180.0145 -DE/DX = 0.0 ! ! D16 D(5,3,7,9) -0.0091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.928006 0.424308 -0.150256 2 6 0 -2.658150 2.661408 -0.267283 3 6 0 -3.766568 1.893127 -0.267224 4 1 0 -2.549808 3.745665 -0.310173 5 1 0 -4.819883 2.172200 -0.310083 6 6 0 -1.467958 1.755583 -0.193487 7 6 0 -3.336055 0.460733 -0.193548 8 8 0 -0.263786 1.925922 -0.164993 9 8 0 -3.918166 -0.607064 -0.165041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356146 0.000000 3 C 2.356146 1.348646 0.000000 4 H 3.382842 1.090500 2.216810 0.000000 5 H 3.382842 2.216810 1.090500 2.762070 0.000000 6 C 1.409186 1.497506 2.303902 2.268137 3.379729 7 C 1.409186 2.303902 1.497506 3.379729 2.268137 8 O 2.241581 2.506867 3.504426 2.925480 4.565054 9 O 2.241581 3.504426 2.506867 4.565054 2.925480 6 7 8 9 6 C 0.000000 7 C 2.272977 0.000000 8 O 1.216493 3.403885 0.000000 9 O 3.403885 1.216493 4.446404 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.956977 0.000016 2 6 0 -0.674323 1.300612 0.000047 3 6 0 0.674323 1.300612 -0.000024 4 1 0 -1.381035 2.131123 -0.000099 5 1 0 1.381035 2.131123 -0.000214 6 6 0 -1.136488 -0.123792 0.000076 7 6 0 1.136488 -0.123792 0.000118 8 8 0 -2.223202 -0.670517 -0.000074 9 8 0 2.223202 -0.670517 -0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996626 2.4789302 1.7868053 ********************************************************************** 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 -- -1.56147 -1.46445 -1.39469 -1.28150 -0.99103 Alpha occ. eigenvalues -- -0.85102 -0.84153 -0.69442 -0.65607 -0.65402 Alpha occ. eigenvalues -- -0.61331 -0.57424 -0.56927 -0.56433 -0.47708 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44187 Alpha virt. eigenvalues -- -0.05948 0.03455 0.03505 0.04415 0.06285 Alpha virt. eigenvalues -- 0.08131 0.11909 0.12558 0.13334 0.17668 Alpha virt. eigenvalues -- 0.20775 0.21024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.252183 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153113 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153113 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809171 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809171 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687694 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 3.687694 0.000000 0.000000 8 O 0.000000 6.223931 0.000000 9 O 0.000000 0.000000 6.223931 Mulliken charges: 1 1 O -0.252183 2 C -0.153113 3 C -0.153113 4 H 0.190829 5 H 0.190829 6 C 0.312306 7 C 0.312306 8 O -0.223931 9 O -0.223931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252183 2 C 0.037716 3 C 0.037716 6 C 0.312306 7 C 0.312306 8 O -0.223931 9 O -0.223931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5763 Z= 0.0003 Tot= 4.5763 N-N= 1.770218696359D+02 E-N=-3.014775596902D+02 KE=-2.375824358743D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RAM1|ZDO|C4H2O3|JCW311|13-Mar-2014 |0||# opt am1 geom=connectivity||opt_m_anhydride_AM1||0,1|O,-1.9280056 794,0.4243084442,-0.1502557354|C,-2.6581500072,2.6614082998,-0.2672834 121|C,-3.7665679117,1.893127458,-0.2672239782|H,-2.5498078549,3.745665 0038,-0.3101730257|H,-4.8198826662,2.1721996202,-0.3100830118|C,-1.467 9576689,1.7555826058,-0.1934866285|C,-3.3360550542,0.4607327778,-0.193 5483167|O,-0.2637864768,1.9259222607,-0.1649925333|O,-3.9181663426,-0. 6070638016,-0.1650407983||Version=EM64W-G09RevD.01|State=1-A|HF=-0.121 8242|RMSD=5.116e-009|RMSF=3.135e-005|Dipole=-1.0242852,1.4777545,-0.09 34244|PG=C01 [X(C4H2O3)]||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 12:50:57 2014.