Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5984. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\anhydrate_react.c hk 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.32134 1.6838 0. O 1.10903 1.6838 0. C 1.61103 3.02319 0. C 0.43447 3.99336 0. C -0.81688 3.126 0. H -1.83361 3.4594 0. H 0.4791 5.06243 0. O 2.99247 3.39266 0. O -1.15212 0.51989 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4304 estimate D2E/DX2 ! ! R2 R(1,5) 1.525 estimate D2E/DX2 ! ! R3 R(1,9) 1.43 estimate D2E/DX2 ! ! R4 R(2,3) 1.4304 estimate D2E/DX2 ! ! R5 R(3,4) 1.525 estimate D2E/DX2 ! ! R6 R(3,8) 1.43 estimate D2E/DX2 ! ! R7 R(4,5) 1.5226 estimate D2E/DX2 ! ! R8 R(4,7) 1.07 estimate D2E/DX2 ! ! R9 R(5,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.9629 estimate D2E/DX2 ! ! A2 A(2,1,9) 125.5186 estimate D2E/DX2 ! ! A3 A(5,1,9) 125.5186 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.5455 estimate D2E/DX2 ! ! A5 A(2,3,4) 108.9629 estimate D2E/DX2 ! ! A6 A(2,3,8) 125.5186 estimate D2E/DX2 ! ! A7 A(4,3,8) 125.5186 estimate D2E/DX2 ! ! A8 A(3,4,5) 105.7643 estimate D2E/DX2 ! ! A9 A(3,4,7) 127.1178 estimate D2E/DX2 ! ! A10 A(5,4,7) 127.1178 estimate D2E/DX2 ! ! A11 A(1,5,4) 105.7644 estimate D2E/DX2 ! ! A12 A(1,5,6) 127.1178 estimate D2E/DX2 ! ! A13 A(4,5,6) 127.1178 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(9,1,2,3) -180.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D5 D(9,1,5,4) 180.0 estimate D2E/DX2 ! ! D6 D(9,1,5,6) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,7) -180.0 estimate D2E/DX2 ! ! D11 D(8,3,4,5) -180.0 estimate D2E/DX2 ! ! D12 D(8,3,4,7) 0.0 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D15 D(7,4,5,1) 180.0 estimate D2E/DX2 ! ! D16 D(7,4,5,6) 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 6 0 -0.321337 1.683805 0.000000 2 8 0 1.109034 1.683805 0.000000 3 6 0 1.611025 3.023195 0.000000 4 6 0 0.434470 3.993362 -0.000001 5 6 0 -0.816881 3.126004 -0.000001 6 1 0 -1.833613 3.459402 -0.000002 7 1 0 0.479101 5.062430 -0.000002 8 8 0 2.992473 3.392656 0.000001 9 8 0 -1.152119 0.519888 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430371 0.000000 3 C 2.351167 1.430371 0.000000 4 C 2.430082 2.406053 1.524961 0.000000 5 C 1.524960 2.406052 2.430082 1.522560 0.000000 6 H 2.332322 3.436848 3.472148 2.330089 1.070000 7 H 3.472148 3.436849 2.332324 1.070000 2.330090 8 O 3.728473 2.543131 1.430000 2.627590 3.818675 9 O 1.430000 2.543131 3.728473 3.818675 2.627588 6 7 8 9 6 H 0.000000 7 H 2.813956 0.000000 8 O 4.826548 3.017480 0.000000 9 O 3.017478 4.826548 5.042860 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 -1.175584 0.160020 0.000000 2 8 0 0.000000 0.974860 0.000000 3 6 0 1.175584 0.160021 0.000000 4 6 0 0.761280 -1.307582 0.000001 5 6 0 -0.761280 -1.307581 0.000001 6 1 0 -1.406979 -2.160795 0.000002 7 1 0 1.406977 -2.160796 0.000002 8 8 0 2.521430 0.643340 -0.000001 9 8 0 -2.521430 0.643340 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3718320 1.9861932 1.5141961 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 169.9692863666 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) = 0.561250465980E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0024 ********************************************************************** 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 -- -1.50659 -1.30287 -1.28450 -1.22631 -1.01354 Alpha occ. eigenvalues -- -0.85197 -0.83249 -0.68246 -0.64139 -0.62631 Alpha occ. eigenvalues -- -0.56961 -0.56946 -0.56376 -0.48813 -0.46065 Alpha occ. eigenvalues -- -0.44185 -0.44132 -0.40646 Alpha virt. eigenvalues -- -0.10229 -0.00542 -0.00405 -0.00199 0.03781 Alpha virt. eigenvalues -- 0.06870 0.08176 0.11652 0.12611 0.15326 Alpha virt. eigenvalues -- 0.16504 0.17017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.704176 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.163312 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.704176 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139676 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139677 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.798167 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.798167 0.000000 0.000000 8 O 0.000000 6.276324 0.000000 9 O 0.000000 0.000000 6.276324 Mulliken charges: 1 1 C 0.295824 2 O -0.163312 3 C 0.295824 4 C -0.139676 5 C -0.139677 6 H 0.201833 7 H 0.201833 8 O -0.276324 9 O -0.276324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295824 2 O -0.163312 3 C 0.295824 4 C 0.062157 5 C 0.062156 8 O -0.276324 9 O -0.276324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.6830 Z= 0.0000 Tot= 4.6830 N-N= 1.699692863666D+02 E-N=-2.890651814300D+02 KE=-2.294180734501D+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 -0.122352109 -0.121206521 0.000000080 2 8 -0.008142655 0.011747556 0.000000046 3 6 0.156436345 0.072032524 0.000000080 4 6 -0.093857655 -0.131336960 0.000000042 5 6 0.155922139 0.041795595 0.000000042 6 1 -0.007951566 0.000079338 -0.000000002 7 1 0.002716348 0.007473579 -0.000000002 8 8 -0.247112652 -0.082889533 -0.000000144 9 8 0.164341804 0.202304422 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.247112652 RMS 0.095769928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.260138272 RMS 0.068349557 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 --- 0.00446 0.00455 0.00498 0.00697 0.00752 Eigenvalues --- 0.01043 0.16000 0.16000 0.22829 0.24762 Eigenvalues --- 0.25000 0.25000 0.28968 0.29430 0.29934 Eigenvalues --- 0.37230 0.37230 0.39319 0.40093 0.40989 Eigenvalues --- 0.40989 RFO step: Lambda=-2.71203481D-01 EMin= 4.46308090D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.06188498 RMS(Int)= 0.00028928 Iteration 2 RMS(Cart)= 0.00030903 RMS(Int)= 0.00002009 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.06026 0.00000 -0.04136 -0.04139 2.66162 R2 2.88176 -0.05136 0.00000 -0.04176 -0.04175 2.84001 R3 2.70231 -0.26014 0.00000 -0.17744 -0.17744 2.52487 R4 2.70301 -0.06026 0.00000 -0.04136 -0.04139 2.66162 R5 2.88176 -0.05136 0.00000 -0.04176 -0.04175 2.84001 R6 2.70231 -0.26014 0.00000 -0.17744 -0.17744 2.52487 R7 2.87722 -0.15781 0.00000 -0.12775 -0.12771 2.74951 R8 2.02201 0.00758 0.00000 0.00547 0.00547 2.02748 R9 2.02201 0.00758 0.00000 0.00547 0.00547 2.02748 A1 1.90176 0.01700 0.00000 0.01492 0.01491 1.91667 A2 2.19071 -0.03043 0.00000 -0.02701 -0.02700 2.16371 A3 2.19071 0.01343 0.00000 0.01208 0.01209 2.20280 A4 1.92938 -0.04196 0.00000 -0.03831 -0.03838 1.89101 A5 1.90176 0.01700 0.00000 0.01492 0.01491 1.91667 A6 2.19071 -0.03043 0.00000 -0.02701 -0.02700 2.16371 A7 2.19071 0.01343 0.00000 0.01208 0.01209 2.20280 A8 1.84594 0.00398 0.00000 0.00423 0.00428 1.85021 A9 2.21862 -0.00442 0.00000 -0.00473 -0.00476 2.21387 A10 2.21862 0.00044 0.00000 0.00050 0.00048 2.21910 A11 1.84594 0.00398 0.00000 0.00423 0.00428 1.85021 A12 2.21862 -0.00442 0.00000 -0.00473 -0.00476 2.21387 A13 2.21862 0.00044 0.00000 0.00050 0.00048 2.21910 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.260138 0.000450 NO RMS Force 0.068350 0.000300 NO Maximum Displacement 0.225028 0.001800 NO RMS Displacement 0.061878 0.001200 NO Predicted change in Energy=-1.089300D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297120 1.707866 0.000000 2 8 0 1.111089 1.680840 0.000000 3 6 0 1.579995 3.008963 0.000000 4 6 0 0.416405 3.960107 -0.000001 5 6 0 -0.779401 3.131249 -0.000001 6 1 0 -1.799045 3.465062 -0.000002 7 1 0 0.461669 5.032047 -0.000002 8 8 0 2.873394 3.344070 0.000001 9 8 0 -1.064832 0.614342 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408468 0.000000 3 C 2.283947 1.408468 0.000000 4 C 2.362563 2.382780 1.502869 0.000000 5 C 1.502868 2.382779 2.362563 1.454977 0.000000 6 H 2.311605 3.413551 3.409684 2.270086 1.072896 7 H 3.409684 3.413551 2.311606 1.072896 2.270086 8 O 3.567817 2.423231 1.336105 2.533040 3.658989 9 O 1.336105 2.423231 3.567817 3.658990 2.533039 6 7 8 9 6 H 0.000000 7 H 2.750686 0.000000 8 O 4.674005 2.943753 0.000000 9 O 2.943752 4.674005 4.791767 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 -1.141974 0.159137 0.000000 2 8 0 0.000000 0.983563 0.000000 3 6 0 1.141974 0.159137 0.000000 4 6 0 0.727489 -1.285445 0.000001 5 6 0 -0.727489 -1.285445 0.000001 6 1 0 -1.375343 -2.140658 0.000002 7 1 0 1.375342 -2.140659 0.000002 8 8 0 2.395884 0.620532 -0.000001 9 8 0 -2.395884 0.620532 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5540445 2.1836014 1.6379035 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 173.2805269248 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\ir511\Desktop\Phys-comp\Diels Alder\iii)\anhydrate_react.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) = -0.536285863840E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9977 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 -0.111550355 -0.108816344 0.000000064 2 8 0.000997042 -0.001438519 0.000000042 3 6 0.141043379 0.066266201 0.000000064 4 6 -0.080379518 -0.088923950 0.000000021 5 6 0.111476759 0.044059586 0.000000023 6 1 -0.008837578 -0.001233414 -0.000000002 7 1 0.004256538 0.007842547 -0.000000002 8 8 -0.181290147 -0.064780258 -0.000000106 9 8 0.124283880 0.147024151 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.181290147 RMS 0.074930355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.191742965 RMS 0.048723445 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= -1.10D-01 DEPred=-1.09D-01 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00455 0.00496 0.00687 0.00742 Eigenvalues --- 0.01033 0.15948 0.16000 0.22806 0.23359 Eigenvalues --- 0.25000 0.25012 0.28563 0.28917 0.31419 Eigenvalues --- 0.35341 0.37230 0.37326 0.40006 0.40989 Eigenvalues --- 0.51651 RFO step: Lambda=-2.13813849D-02 EMin= 4.46360736D-03 Quartic linear search produced a step of 1.19363. Iteration 1 RMS(Cart)= 0.05702062 RMS(Int)= 0.02610300 Iteration 2 RMS(Cart)= 0.02546833 RMS(Int)= 0.00009558 Iteration 3 RMS(Cart)= 0.00011735 RMS(Int)= 0.00004787 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66162 -0.02780 -0.04940 0.06452 0.01518 2.67680 R2 2.84001 -0.02163 -0.04983 0.09560 0.04575 2.88575 R3 2.52487 -0.19174 -0.21179 -0.09675 -0.30854 2.21633 R4 2.66162 -0.02780 -0.04940 0.06452 0.01518 2.67680 R5 2.84001 -0.02163 -0.04983 0.09560 0.04574 2.88576 R6 2.52487 -0.19174 -0.21179 -0.09675 -0.30854 2.21633 R7 2.74951 -0.10606 -0.15244 0.02213 -0.13039 2.61911 R8 2.02748 0.00802 0.00653 0.01612 0.02265 2.05013 R9 2.02748 0.00802 0.00653 0.01612 0.02265 2.05013 A1 1.91667 0.00632 0.01780 -0.04587 -0.02804 1.88863 A2 2.16371 -0.02492 -0.03223 -0.02554 -0.05779 2.10592 A3 2.20280 0.01861 0.01443 0.07141 0.08583 2.28863 A4 1.89101 -0.02505 -0.04581 0.05147 0.00583 1.89683 A5 1.91667 0.00632 0.01780 -0.04587 -0.02804 1.88863 A6 2.16371 -0.02492 -0.03223 -0.02554 -0.05779 2.10592 A7 2.20280 0.01861 0.01443 0.07141 0.08583 2.28863 A8 1.85021 0.00621 0.00511 0.02014 0.02513 1.87534 A9 2.21387 -0.00708 -0.00568 -0.03553 -0.04115 2.17272 A10 2.21910 0.00087 0.00057 0.01540 0.01602 2.23513 A11 1.85021 0.00621 0.00511 0.02014 0.02513 1.87534 A12 2.21387 -0.00708 -0.00568 -0.03553 -0.04115 2.17272 A13 2.21910 0.00087 0.00057 0.01540 0.01602 2.23513 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.191743 0.000450 NO RMS Force 0.048723 0.000300 NO Maximum Displacement 0.278936 0.001800 NO RMS Displacement 0.076318 0.001200 NO Predicted change in Energy=-1.002454D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302798 1.700395 0.000000 2 8 0 1.113514 1.677342 0.000000 3 6 0 1.588984 3.011658 0.000000 4 6 0 0.382742 3.948110 -0.000001 5 6 0 -0.756354 3.158561 -0.000001 6 1 0 -1.792665 3.479539 -0.000002 7 1 0 0.445875 5.031153 -0.000002 8 8 0 2.740082 3.236401 0.000001 9 8 0 -0.917225 0.701388 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416499 0.000000 3 C 2.301792 1.416499 0.000000 4 C 2.349934 2.385459 1.527076 0.000000 5 C 1.527075 2.385459 2.349934 1.385976 0.000000 6 H 2.320573 3.419618 3.413863 2.225299 1.084881 7 H 3.413863 3.419619 2.320573 1.084881 2.225299 8 O 3.408582 2.253084 1.172833 2.462433 3.497302 9 O 1.172833 2.253084 3.408582 3.497302 2.462433 6 7 8 9 6 H 0.000000 7 H 2.723704 0.000000 8 O 4.539263 2.912820 0.000000 9 O 2.912820 4.539263 4.449965 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 -1.150896 0.159216 0.000000 2 8 0 0.000000 0.984993 0.000000 3 6 0 1.150896 0.159216 0.000000 4 6 0 0.692988 -1.297589 0.000001 5 6 0 -0.692988 -1.297589 0.000001 6 1 0 -1.361852 -2.151748 0.000002 7 1 0 1.361852 -2.151749 0.000001 8 8 0 2.224982 0.630252 -0.000001 9 8 0 -2.224982 0.630252 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4469069 2.4602171 1.7806859 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 176.9879588134 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\ir511\Desktop\Phys-comp\Diels Alder\iii)\anhydrate_react.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) = -0.108816985945 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9954 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 0.044801906 0.112874562 -0.000000073 2 8 -0.003708846 0.005350778 0.000000011 3 6 -0.121418519 -0.002338606 -0.000000079 4 6 -0.034415085 -0.048591012 0.000000033 5 6 0.057578166 0.015173222 -0.000000005 6 1 -0.002206232 -0.003465544 0.000000006 7 1 0.004019397 0.000849666 -0.000000004 8 8 0.100360797 0.010454895 0.000000056 9 8 -0.045011585 -0.090307960 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.121418519 RMS 0.045957334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100504359 RMS 0.025419561 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= -5.52D-02 DEPred=-1.00D-01 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 8.4853D-01 1.4735D+00 Trust test= 5.51D-01 RLast= 4.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00455 0.00491 0.00647 0.00700 Eigenvalues --- 0.01034 0.15907 0.16000 0.22741 0.23574 Eigenvalues --- 0.25000 0.25012 0.28926 0.29116 0.32882 Eigenvalues --- 0.37192 0.37230 0.40002 0.40989 0.45539 Eigenvalues --- 0.99068 RFO step: Lambda=-2.46729487D-02 EMin= 4.46945815D-03 Quartic linear search produced a step of -0.20745. Iteration 1 RMS(Cart)= 0.03374344 RMS(Int)= 0.00055133 Iteration 2 RMS(Cart)= 0.00075657 RMS(Int)= 0.00012612 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00012612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67680 -0.01365 -0.00315 -0.02418 -0.02750 2.64930 R2 2.88575 -0.02038 -0.00949 -0.03925 -0.04867 2.83709 R3 2.21633 0.10050 0.06401 0.02925 0.09326 2.30959 R4 2.67680 -0.01365 -0.00315 -0.02418 -0.02750 2.64930 R5 2.88576 -0.02038 -0.00949 -0.03925 -0.04867 2.83709 R6 2.21633 0.10050 0.06401 0.02925 0.09326 2.30959 R7 2.61911 -0.05040 0.02705 -0.21207 -0.18481 2.43431 R8 2.05013 0.00108 -0.00470 0.01263 0.00794 2.05806 R9 2.05013 0.00108 -0.00470 0.01263 0.00794 2.05806 A1 1.88863 -0.00138 0.00582 -0.01337 -0.00763 1.88100 A2 2.10592 -0.00925 0.01199 -0.06238 -0.05035 2.05558 A3 2.28863 0.01063 -0.01781 0.07575 0.05798 2.34661 A4 1.89683 -0.00761 -0.00121 -0.02844 -0.03010 1.86673 A5 1.88863 -0.00138 0.00582 -0.01337 -0.00763 1.88100 A6 2.10592 -0.00925 0.01199 -0.06238 -0.05035 2.05558 A7 2.28863 0.01063 -0.01781 0.07575 0.05798 2.34661 A8 1.87534 0.00519 -0.00521 0.02759 0.02268 1.89802 A9 2.17272 -0.00666 0.00854 -0.04912 -0.04073 2.13199 A10 2.23513 0.00147 -0.00332 0.02152 0.01805 2.25317 A11 1.87534 0.00519 -0.00521 0.02759 0.02268 1.89802 A12 2.17272 -0.00666 0.00854 -0.04912 -0.04073 2.13199 A13 2.23513 0.00147 -0.00332 0.02152 0.01805 2.25317 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.100504 0.000450 NO RMS Force 0.025420 0.000300 NO Maximum Displacement 0.079681 0.001800 NO RMS Displacement 0.033942 0.001200 NO Predicted change in Energy=-1.843837D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300910 1.740245 0.000000 2 8 0 1.100350 1.696334 0.000000 3 6 0 1.551006 3.023876 0.000000 4 6 0 0.344532 3.917401 -0.000001 5 6 0 -0.714188 3.183563 -0.000001 6 1 0 -1.760156 3.486959 -0.000002 7 1 0 0.427518 5.003315 -0.000001 8 8 0 2.758057 3.215598 0.000001 9 8 0 -0.904054 0.677255 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401948 0.000000 3 C 2.253287 1.401948 0.000000 4 C 2.270816 2.346146 1.501322 0.000000 5 C 1.501322 2.346146 2.270816 1.288179 0.000000 6 H 2.276051 3.374734 3.343387 2.148253 1.089081 7 H 3.343387 3.374734 2.276050 1.089081 2.148253 8 O 3.396167 2.248590 1.222183 2.513490 3.472393 9 O 1.222183 2.248590 3.396166 3.472393 2.513490 6 7 8 9 6 H 0.000000 7 H 2.661814 0.000000 8 O 4.526354 2.937234 0.000000 9 O 2.937235 4.526354 4.455810 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 -1.126643 0.128761 0.000000 2 8 0 0.000000 0.963107 -0.000001 3 6 0 1.126643 0.128761 0.000000 4 6 0 0.644090 -1.292896 0.000001 5 6 0 -0.644090 -1.292896 0.000001 6 1 0 -1.330907 -2.138106 0.000002 7 1 0 1.330907 -2.138105 0.000001 8 8 0 2.227905 0.658811 -0.000001 9 8 0 -2.227905 0.658811 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4569680 2.4923260 1.7982278 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 177.3880650068 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\ir511\Desktop\Phys-comp\Diels Alder\iii)\anhydrate_react.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) = -0.115931070647 A.U. after 11 cycles NFock= 10 Conv=0.97D-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 -0.016016342 -0.015877185 0.000000028 2 8 0.005066393 -0.007309355 -0.000000010 3 6 0.020488431 0.009425482 0.000000027 4 6 0.073317685 0.054638098 0.000000018 5 6 -0.076893736 -0.049478983 -0.000000038 6 1 -0.005004778 -0.002798394 0.000000013 7 1 0.004376823 0.003704379 -0.000000012 8 8 -0.012725345 -0.003123660 -0.000000016 9 8 0.007390868 0.010819620 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.076893736 RMS 0.025982243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094049821 RMS 0.016350540 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= -7.11D-03 DEPred=-1.84D-02 R= 3.86D-01 Trust test= 3.86D-01 RLast= 2.75D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00456 0.00486 0.00619 0.00671 Eigenvalues --- 0.01025 0.14374 0.16000 0.20868 0.22682 Eigenvalues --- 0.25000 0.25047 0.28888 0.31339 0.36898 Eigenvalues --- 0.37230 0.39232 0.39916 0.40989 0.76832 Eigenvalues --- 1.08251 RFO step: Lambda=-5.79845442D-03 EMin= 4.47532878D-03 Quartic linear search produced a step of -0.36645. Iteration 1 RMS(Cart)= 0.02830208 RMS(Int)= 0.00016032 Iteration 2 RMS(Cart)= 0.00018928 RMS(Int)= 0.00005457 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64930 0.01310 0.01008 -0.00691 0.00324 2.65254 R2 2.83709 0.00252 0.01783 -0.03303 -0.01523 2.82186 R3 2.30959 -0.01306 -0.03417 0.03278 -0.00140 2.30819 R4 2.64930 0.01310 0.01008 -0.00691 0.00324 2.65254 R5 2.83709 0.00252 0.01783 -0.03303 -0.01523 2.82186 R6 2.30959 -0.01306 -0.03417 0.03278 -0.00140 2.30819 R7 2.43431 0.09405 0.06772 0.06503 0.13267 2.56697 R8 2.05806 0.00403 -0.00291 0.00636 0.00346 2.06152 R9 2.05806 0.00403 -0.00291 0.00636 0.00346 2.06152 A1 1.88100 0.00188 0.00280 0.00863 0.01146 1.89246 A2 2.05558 -0.00220 0.01845 -0.02300 -0.00457 2.05101 A3 2.34661 0.00032 -0.02125 0.01437 -0.00690 2.33971 A4 1.86673 0.01513 0.01103 0.00200 0.01322 1.87995 A5 1.88100 0.00188 0.00280 0.00863 0.01146 1.89246 A6 2.05558 -0.00220 0.01845 -0.02300 -0.00457 2.05101 A7 2.34661 0.00032 -0.02125 0.01437 -0.00690 2.33971 A8 1.89802 -0.00945 -0.00831 -0.00963 -0.01808 1.87995 A9 2.13199 0.00052 0.01493 -0.01636 -0.00137 2.13061 A10 2.25317 0.00892 -0.00661 0.02600 0.01945 2.27262 A11 1.89802 -0.00945 -0.00831 -0.00963 -0.01808 1.87995 A12 2.13199 0.00052 0.01493 -0.01636 -0.00137 2.13061 A13 2.25317 0.00892 -0.00661 0.02600 0.01945 2.27262 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.094050 0.000450 NO RMS Force 0.016351 0.000300 NO Maximum Displacement 0.089252 0.001800 NO RMS Displacement 0.028280 0.001200 NO Predicted change in Energy=-6.922535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308994 1.739837 0.000000 2 8 0 1.094239 1.705150 0.000001 3 6 0 1.554225 3.031302 0.000000 4 6 0 0.370485 3.941576 -0.000001 5 6 0 -0.745934 3.167745 -0.000001 6 1 0 -1.799369 3.451217 -0.000002 7 1 0 0.474748 5.027491 -0.000001 8 8 0 2.762612 3.209410 0.000000 9 8 0 -0.899858 0.670817 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403662 0.000000 3 C 2.267039 1.403662 0.000000 4 C 2.304202 2.350622 1.493265 0.000000 5 C 1.493265 2.350622 2.304202 1.358383 0.000000 6 H 2.269370 3.379604 3.379781 2.224572 1.090909 7 H 3.379781 3.379604 2.269370 1.090909 2.224572 8 O 3.405056 2.246390 1.221443 2.501668 3.508794 9 O 1.221443 2.246390 3.405056 3.508794 2.501668 6 7 8 9 6 H 0.000000 7 H 2.766993 0.000000 8 O 4.568386 2.922284 0.000000 9 O 2.922284 4.568386 4.456247 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 -1.133519 0.125713 0.000000 2 8 0 0.000000 0.953602 -0.000001 3 6 0 1.133519 0.125713 0.000000 4 6 0 0.679192 -1.296758 0.000001 5 6 0 -0.679192 -1.296758 0.000001 6 1 0 -1.383496 -2.129847 0.000002 7 1 0 1.383497 -2.129847 0.000001 8 8 0 2.228124 0.667714 0.000000 9 8 0 -2.228124 0.667714 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4373763 2.4703157 1.7852381 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 176.9999413165 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\ir511\Desktop\Phys-comp\Diels Alder\iii)\anhydrate_react.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) = -0.121517553597 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 -0.010275046 -0.009344918 -0.000000019 2 8 0.004325268 -0.006240180 0.000000005 3 6 0.012356602 0.006341892 0.000000012 4 6 -0.012217775 -0.004538533 -0.000000025 5 6 0.008537701 0.009847791 0.000000016 6 1 0.000628049 -0.000183379 0.000000006 7 1 -0.000048706 -0.000652441 0.000000001 8 8 -0.009308618 -0.002921488 0.000000001 9 8 0.006002525 0.007691255 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.012356602 RMS 0.006007489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010519422 RMS 0.003169201 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= -5.59D-03 DEPred=-6.92D-03 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.4270D+00 4.2533D-01 Trust test= 8.07D-01 RLast= 1.42D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00456 0.00491 0.00620 0.00671 Eigenvalues --- 0.01030 0.14211 0.16000 0.20924 0.22734 Eigenvalues --- 0.24894 0.25000 0.28901 0.32218 0.36969 Eigenvalues --- 0.37230 0.39958 0.40989 0.45020 0.83302 Eigenvalues --- 1.19194 RFO step: Lambda=-4.04248571D-04 EMin= 4.47784333D-03 Quartic linear search produced a step of -0.12092. Iteration 1 RMS(Cart)= 0.00460117 RMS(Int)= 0.00001086 Iteration 2 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65254 0.00380 -0.00039 0.01051 0.01012 2.66266 R2 2.82186 0.00336 0.00184 0.00752 0.00936 2.83122 R3 2.30819 -0.00964 0.00017 -0.00891 -0.00874 2.29945 R4 2.65254 0.00380 -0.00039 0.01051 0.01012 2.66266 R5 2.82186 0.00336 0.00184 0.00752 0.00936 2.83122 R6 2.30819 -0.00964 0.00017 -0.00891 -0.00874 2.29945 R7 2.56697 -0.01052 -0.01604 -0.00171 -0.01776 2.54921 R8 2.06152 -0.00065 -0.00042 0.00002 -0.00040 2.06112 R9 2.06152 -0.00065 -0.00042 0.00002 -0.00040 2.06112 A1 1.89246 -0.00004 -0.00139 -0.00013 -0.00151 1.89095 A2 2.05101 -0.00175 0.00055 -0.00844 -0.00789 2.04312 A3 2.33971 0.00179 0.00083 0.00857 0.00940 2.34911 A4 1.87995 -0.00339 -0.00160 -0.00316 -0.00475 1.87521 A5 1.89246 -0.00004 -0.00139 -0.00013 -0.00151 1.89095 A6 2.05101 -0.00175 0.00055 -0.00844 -0.00789 2.04312 A7 2.33971 0.00179 0.00083 0.00857 0.00940 2.34911 A8 1.87995 0.00173 0.00219 0.00171 0.00388 1.88383 A9 2.13061 -0.00088 0.00017 -0.00496 -0.00479 2.12582 A10 2.27262 -0.00085 -0.00235 0.00326 0.00091 2.27353 A11 1.87995 0.00173 0.00219 0.00171 0.00388 1.88383 A12 2.13061 -0.00088 0.00017 -0.00496 -0.00479 2.12582 A13 2.27262 -0.00085 -0.00235 0.00326 0.00091 2.27353 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010519 0.000450 NO RMS Force 0.003169 0.000300 NO Maximum Displacement 0.011261 0.001800 NO RMS Displacement 0.004597 0.001200 NO Predicted change in Energy=-2.810471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311154 1.738828 -0.000001 2 8 0 1.097348 1.700664 0.000000 3 6 0 1.555927 3.032970 0.000000 4 6 0 0.364721 3.941644 -0.000002 5 6 0 -0.743975 3.173167 0.000000 6 1 0 -1.797465 3.455627 -0.000001 7 1 0 0.469950 5.027256 -0.000002 8 8 0 2.760700 3.203762 0.000001 9 8 0 -0.893899 0.670626 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409019 0.000000 3 C 2.271738 1.409019 0.000000 4 C 2.304171 2.357697 1.498219 0.000000 5 C 1.498219 2.357697 2.304171 1.348986 0.000000 6 H 2.270798 3.385238 3.379923 2.216136 1.090700 7 H 3.379923 3.385238 2.270798 1.090700 2.216136 8 O 3.403280 2.241884 1.216819 2.507028 3.504809 9 O 1.216819 2.241884 3.403280 3.504809 2.507028 6 7 8 9 6 H 0.000000 7 H 2.758839 0.000000 8 O 4.565119 2.927911 0.000000 9 O 2.927911 4.565119 4.446670 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 -1.135869 0.124301 0.000001 2 8 0 0.000000 0.958049 0.000000 3 6 0 1.135869 0.124301 0.000000 4 6 0 0.674493 -1.301109 0.000002 5 6 0 -0.674493 -1.301109 0.000000 6 1 0 -1.379419 -2.133398 0.000000 7 1 0 1.379419 -2.133398 0.000002 8 8 0 2.223335 0.670256 -0.000001 9 8 0 -2.223335 0.670256 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3936083 2.4791536 1.7864490 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 177.0046965128 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\ir511\Desktop\Phys-comp\Diels Alder\iii)\anhydrate_react.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) = -0.121819869602 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 -0.001057514 -0.000249332 0.000000248 2 8 -0.000309198 0.000446076 -0.000000030 3 6 0.000604632 0.000902778 -0.000000125 4 6 -0.000089900 -0.000732688 0.000000220 5 6 0.000717641 -0.000172946 -0.000000235 6 1 0.000126625 -0.000301455 0.000000009 7 1 0.000237841 -0.000224370 -0.000000026 8 8 -0.000614576 -0.000180252 0.000000009 9 8 0.000384448 0.000512189 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057514 RMS 0.000420743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762404 RMS 0.000291273 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= -3.02D-04 DEPred=-2.81D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 1.4270D+00 1.0627D-01 Trust test= 1.08D+00 RLast= 3.54D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00456 0.00490 0.00616 0.00666 Eigenvalues --- 0.01029 0.13464 0.16000 0.20524 0.22724 Eigenvalues --- 0.25000 0.25003 0.28904 0.32592 0.37041 Eigenvalues --- 0.37230 0.39952 0.40989 0.46929 0.79699 Eigenvalues --- 1.18196 RFO step: Lambda=-1.14405984D-05 EMin= 4.47837685D-03 Quartic linear search produced a step of 0.01706. Iteration 1 RMS(Cart)= 0.00130729 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66266 -0.00001 0.00017 0.00034 0.00051 2.66317 R2 2.83122 -0.00076 0.00016 -0.00251 -0.00235 2.82887 R3 2.29945 -0.00063 -0.00015 -0.00076 -0.00091 2.29855 R4 2.66266 -0.00001 0.00017 0.00034 0.00051 2.66317 R5 2.83122 -0.00076 0.00016 -0.00251 -0.00235 2.82887 R6 2.29945 -0.00063 -0.00015 -0.00076 -0.00091 2.29855 R7 2.54921 -0.00021 -0.00030 -0.00039 -0.00069 2.54852 R8 2.06112 -0.00020 -0.00001 -0.00044 -0.00045 2.06068 R9 2.06112 -0.00020 -0.00001 -0.00044 -0.00045 2.06068 A1 1.89095 -0.00041 -0.00003 -0.00189 -0.00192 1.88903 A2 2.04312 0.00010 -0.00013 -0.00006 -0.00019 2.04293 A3 2.34911 0.00031 0.00016 0.00195 0.00211 2.35123 A4 1.87521 0.00037 -0.00008 0.00181 0.00173 1.87693 A5 1.89095 -0.00041 -0.00003 -0.00189 -0.00192 1.88903 A6 2.04312 0.00010 -0.00013 -0.00006 -0.00019 2.04293 A7 2.34911 0.00031 0.00016 0.00195 0.00211 2.35123 A8 1.88383 0.00023 0.00007 0.00099 0.00106 1.88489 A9 2.12582 -0.00038 -0.00008 -0.00263 -0.00272 2.12311 A10 2.27353 0.00015 0.00002 0.00164 0.00166 2.27519 A11 1.88383 0.00023 0.00007 0.00099 0.00106 1.88489 A12 2.12582 -0.00038 -0.00008 -0.00263 -0.00272 2.12311 A13 2.27353 0.00015 0.00002 0.00164 0.00166 2.27519 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D13 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.004016 0.001800 NO RMS Displacement 0.001308 0.001200 NO Predicted change in Energy=-5.809021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312585 1.739247 0.000005 2 8 0 1.096220 1.702292 0.000001 3 6 0 1.556037 3.034457 -0.000003 4 6 0 0.364862 3.941118 0.000005 5 6 0 -0.743531 3.172850 -0.000005 6 1 0 -1.797261 3.453502 -0.000009 7 1 0 0.471869 5.026319 0.000005 8 8 0 2.760515 3.203909 -0.000004 9 8 0 -0.893971 0.670851 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409289 0.000000 3 C 2.273613 1.409289 0.000000 4 C 2.303729 2.355254 1.496974 0.000000 5 C 1.496974 2.355254 2.303729 1.348618 0.000000 6 H 2.267804 3.382154 3.379379 2.216426 1.090464 7 H 3.379379 3.382154 2.267804 1.090464 2.216426 8 O 3.404288 2.241591 1.216339 2.506517 3.504184 9 O 1.216339 2.241591 3.404288 3.504184 2.506517 6 7 8 9 6 H 0.000000 7 H 2.760924 0.000000 8 O 4.564605 2.925590 0.000000 9 O 2.925590 4.564605 4.446533 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 -1.136806 0.123612 -0.000005 2 8 0 0.000000 0.956538 0.000000 3 6 0 1.136806 0.123612 0.000003 4 6 0 0.674309 -1.300125 -0.000005 5 6 0 -0.674309 -1.300125 0.000005 6 1 0 -1.380462 -2.131065 0.000009 7 1 0 1.380462 -2.131064 -0.000005 8 8 0 2.223266 0.670499 0.000005 9 8 0 -2.223266 0.670499 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4034073 2.4786526 1.7869528 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 177.0296666102 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\ir511\Desktop\Phys-comp\Diels Alder\iii)\anhydrate_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 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) = -0.121823532161 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 0.000360629 0.000134295 -0.000002253 2 8 0.000186089 -0.000268497 0.000000250 3 6 -0.000252379 -0.000290554 0.000001515 4 6 -0.000115778 0.000382474 -0.000001778 5 6 -0.000317520 0.000242633 0.000001883 6 1 -0.000050548 0.000030725 -0.000000046 7 1 -0.000011032 0.000058116 0.000000141 8 8 0.000345117 0.000025091 -0.000000322 9 8 -0.000144578 -0.000314282 0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382474 RMS 0.000189417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409173 RMS 0.000141201 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= -3.66D-06 DEPred=-5.81D-06 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 7.48D-03 DXNew= 1.4270D+00 2.2443D-02 Trust test= 6.30D-01 RLast= 7.48D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00448 0.00456 0.00490 0.00615 0.00665 Eigenvalues --- 0.01029 0.12888 0.16000 0.20550 0.22723 Eigenvalues --- 0.25000 0.27305 0.28906 0.36298 0.37230 Eigenvalues --- 0.38498 0.39955 0.40989 0.49130 0.80881 Eigenvalues --- 1.21956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.87659052D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72982 0.27018 Iteration 1 RMS(Cart)= 0.00033129 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66317 0.00005 -0.00014 0.00004 -0.00010 2.66307 R2 2.82887 0.00041 0.00064 0.00017 0.00080 2.82967 R3 2.29855 0.00035 0.00024 0.00005 0.00029 2.29884 R4 2.66317 0.00005 -0.00014 0.00004 -0.00010 2.66307 R5 2.82887 0.00041 0.00064 0.00017 0.00080 2.82967 R6 2.29855 0.00035 0.00024 0.00005 0.00029 2.29884 R7 2.54852 0.00013 0.00019 -0.00002 0.00017 2.54869 R8 2.06068 0.00006 0.00012 -0.00003 0.00009 2.06077 R9 2.06068 0.00006 0.00012 -0.00003 0.00009 2.06077 A1 1.88903 0.00018 0.00052 0.00006 0.00058 1.88961 A2 2.04293 -0.00012 0.00005 -0.00033 -0.00027 2.04265 A3 2.35123 -0.00006 -0.00057 0.00027 -0.00030 2.35093 A4 1.87693 -0.00015 -0.00047 -0.00007 -0.00053 1.87640 A5 1.88903 0.00018 0.00052 0.00006 0.00058 1.88961 A6 2.04293 -0.00012 0.00005 -0.00033 -0.00027 2.04265 A7 2.35123 -0.00006 -0.00057 0.00027 -0.00030 2.35093 A8 1.88489 -0.00010 -0.00029 -0.00002 -0.00031 1.88458 A9 2.12311 0.00007 0.00073 -0.00046 0.00028 2.12338 A10 2.27519 0.00003 -0.00045 0.00048 0.00003 2.27522 A11 1.88489 -0.00010 -0.00029 -0.00002 -0.00031 1.88458 A12 2.12311 0.00007 0.00073 -0.00046 0.00028 2.12338 A13 2.27519 0.00003 -0.00045 0.00048 0.00003 2.27522 D1 0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00004 D2 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D3 -0.00002 0.00000 0.00000 0.00010 0.00011 0.00009 D4 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00001 0.00000 0.00000 -0.00006 -0.00007 -0.00006 D7 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 D8 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D9 -0.00001 0.00000 0.00000 0.00009 0.00010 0.00008 D10 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D11 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D12 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D13 0.00002 0.00000 -0.00001 -0.00012 -0.00012 -0.00010 D14 -3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14155 D15 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D16 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-6.884851D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4093 -DE/DX = 0.0 ! ! R2 R(1,5) 1.497 -DE/DX = 0.0004 ! ! R3 R(1,9) 1.2163 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.4093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.497 -DE/DX = 0.0004 ! ! R6 R(3,8) 1.2163 -DE/DX = 0.0003 ! ! R7 R(4,5) 1.3486 -DE/DX = 0.0001 ! ! R8 R(4,7) 1.0905 -DE/DX = 0.0001 ! ! R9 R(5,6) 1.0905 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 108.2336 -DE/DX = 0.0002 ! ! A2 A(2,1,9) 117.051 -DE/DX = -0.0001 ! ! A3 A(5,1,9) 134.7154 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 107.5403 -DE/DX = -0.0002 ! ! A5 A(2,3,4) 108.2336 -DE/DX = 0.0002 ! ! A6 A(2,3,8) 117.051 -DE/DX = -0.0001 ! ! A7 A(4,3,8) 134.7154 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 107.9962 -DE/DX = -0.0001 ! ! A9 A(3,4,7) 121.645 -DE/DX = 0.0001 ! ! A10 A(5,4,7) 130.3587 -DE/DX = 0.0 ! ! A11 A(1,5,4) 107.9962 -DE/DX = -0.0001 ! ! A12 A(1,5,6) 121.645 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 130.3587 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -180.0003 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.0009 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -180.0004 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D6 D(9,1,5,6) 0.0005 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -180.0001 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.0008 -DE/DX = 0.0 ! ! D10 D(2,3,4,7) -180.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -180.0004 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) 0.0004 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.001 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 180.0004 -DE/DX = 0.0 ! ! D15 D(7,4,5,1) 180.0002 -DE/DX = 0.0 ! ! D16 D(7,4,5,6) -0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312585 1.739247 0.000005 2 8 0 1.096220 1.702292 0.000001 3 6 0 1.556037 3.034457 -0.000003 4 6 0 0.364862 3.941118 0.000005 5 6 0 -0.743531 3.172850 -0.000005 6 1 0 -1.797261 3.453502 -0.000009 7 1 0 0.471869 5.026319 0.000005 8 8 0 2.760515 3.203909 -0.000004 9 8 0 -0.893971 0.670851 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409289 0.000000 3 C 2.273613 1.409289 0.000000 4 C 2.303729 2.355254 1.496974 0.000000 5 C 1.496974 2.355254 2.303729 1.348618 0.000000 6 H 2.267804 3.382154 3.379379 2.216426 1.090464 7 H 3.379379 3.382154 2.267804 1.090464 2.216426 8 O 3.404288 2.241591 1.216339 2.506517 3.504184 9 O 1.216339 2.241591 3.404288 3.504184 2.506517 6 7 8 9 6 H 0.000000 7 H 2.760924 0.000000 8 O 4.564605 2.925590 0.000000 9 O 2.925590 4.564605 4.446533 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 -1.136806 0.123612 -0.000005 2 8 0 0.000000 0.956538 0.000000 3 6 0 1.136806 0.123612 0.000003 4 6 0 0.674309 -1.300125 -0.000005 5 6 0 -0.674309 -1.300125 0.000005 6 1 0 -1.380462 -2.131065 0.000009 7 1 0 1.380462 -2.131064 -0.000005 8 8 0 2.223266 0.670499 0.000005 9 8 0 -2.223266 0.670499 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4034073 2.4786526 1.7869528 ********************************************************************** 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 -- -1.56155 -1.46460 -1.39480 -1.28148 -0.99125 Alpha occ. eigenvalues -- -0.85099 -0.84153 -0.69445 -0.65609 -0.65404 Alpha occ. eigenvalues -- -0.61337 -0.57414 -0.56933 -0.56442 -0.47706 Alpha occ. eigenvalues -- -0.45212 -0.44340 -0.44188 Alpha virt. eigenvalues -- -0.05953 0.03461 0.03509 0.04423 0.06295 Alpha virt. eigenvalues -- 0.08130 0.11912 0.12558 0.13331 0.17673 Alpha virt. eigenvalues -- 0.20778 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687439 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.252650 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153190 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153190 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809251 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809251 0.000000 0.000000 8 O 0.000000 6.223794 0.000000 9 O 0.000000 0.000000 6.223794 Mulliken charges: 1 1 C 0.312561 2 O -0.252650 3 C 0.312561 4 C -0.153190 5 C -0.153190 6 H 0.190749 7 H 0.190749 8 O -0.223794 9 O -0.223794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312561 2 O -0.252650 3 C 0.312561 4 C 0.037559 5 C 0.037559 8 O -0.223794 9 O -0.223794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5765 Z= 0.0000 Tot= 4.5765 N-N= 1.770296666102D+02 E-N=-3.014908360487D+02 KE=-2.375913736496D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RAM1|ZDO|C4H2O3|IR511|03-Dec-2013| 0||# opt am1 geom=connectivity||Title Card Required||0,1|C,-0.31258457 01,1.7392474421,0.0000054865|O,1.0962196594,1.7022923484,0.0000005078| C,1.5560368897,3.0344571607,-0.0000027669|C,0.3648619849,3.9411177135, 0.0000046871|C,-0.7435313138,3.1728498746,-0.0000049258|H,-1.797261014 6,3.4535021214,-0.0000093716|H,0.4718688848,5.0263188425,0.0000045306| O,2.7605149023,3.20390905,-0.0000044957|O,-0.8939714077,0.6708511401,0 .0000028081||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1218235|RMSD=4.9 91e-009|RMSF=1.894e-004|Dipole=-1.0257161,1.4798184,0.0000013|PG=C01 [ X(C4H2O3)]||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 16:33:26 2013.