Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1256. 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 09-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\mal eic.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5,135=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 O 1.29831 1.01921 -0.17375 C -0.13609 1.12592 -0.00035 C 1.70411 2.39995 -0.00688 C -0.59648 2.58777 -0.02348 H -1.60867 2.93472 -0.02385 C 0.49775 3.34534 -0.02737 H 0.52925 4.41487 -0.03144 O -0.90647 0.14277 0.15292 O 2.89622 2.77549 0.13942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4488 estimate D2E/DX2 ! ! R2 R(1,3) 1.4488 estimate D2E/DX2 ! ! R3 R(2,4) 1.5328 estimate D2E/DX2 ! ! R4 R(2,8) 1.2584 estimate D2E/DX2 ! ! R5 R(3,6) 1.5328 estimate D2E/DX2 ! ! R6 R(3,9) 1.2584 estimate D2E/DX2 ! ! R7 R(4,5) 1.07 estimate D2E/DX2 ! ! R8 R(4,6) 1.3309 estimate D2E/DX2 ! ! R9 R(6,7) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 101.1473 estimate D2E/DX2 ! ! A2 A(1,2,4) 111.4582 estimate D2E/DX2 ! ! A3 A(1,2,8) 124.2738 estimate D2E/DX2 ! ! A4 A(4,2,8) 124.2679 estimate D2E/DX2 ! ! A5 A(1,3,6) 111.4582 estimate D2E/DX2 ! ! A6 A(1,3,9) 124.2738 estimate D2E/DX2 ! ! A7 A(6,3,9) 124.2679 estimate D2E/DX2 ! ! A8 A(2,4,5) 126.3972 estimate D2E/DX2 ! ! A9 A(2,4,6) 107.2152 estimate D2E/DX2 ! ! A10 A(5,4,6) 126.3835 estimate D2E/DX2 ! ! A11 A(3,6,4) 107.2152 estimate D2E/DX2 ! ! A12 A(3,6,7) 126.3972 estimate D2E/DX2 ! ! A13 A(4,6,7) 126.3835 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 11.8171 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -168.0351 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -11.8171 estimate D2E/DX2 ! ! D4 D(2,1,3,9) 168.0351 estimate D2E/DX2 ! ! D5 D(1,2,4,5) 172.8804 estimate D2E/DX2 ! ! D6 D(1,2,4,6) -7.8256 estimate D2E/DX2 ! ! D7 D(8,2,4,5) -7.2674 estimate D2E/DX2 ! ! D8 D(8,2,4,6) 172.0267 estimate D2E/DX2 ! ! D9 D(1,3,6,4) 7.8256 estimate D2E/DX2 ! ! D10 D(1,3,6,7) -172.8804 estimate D2E/DX2 ! ! D11 D(9,3,6,4) -172.0267 estimate D2E/DX2 ! ! D12 D(9,3,6,7) 7.2674 estimate D2E/DX2 ! ! D13 D(2,4,6,3) 0.0 estimate D2E/DX2 ! ! D14 D(2,4,6,7) -179.2941 estimate D2E/DX2 ! ! D15 D(5,4,6,3) 179.2941 estimate D2E/DX2 ! ! D16 D(5,4,6,7) 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 1.298314 1.019210 -0.173750 2 6 0 -0.136086 1.125924 -0.000347 3 6 0 1.704111 2.399949 -0.006881 4 6 0 -0.596482 2.587769 -0.023484 5 1 0 -1.608671 2.934718 -0.023853 6 6 0 0.497749 3.345339 -0.027369 7 1 0 0.529251 4.414867 -0.031444 8 8 0 -0.906469 0.142771 0.152918 9 8 0 2.896225 2.775494 0.139415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.448778 0.000000 3 C 1.448778 2.238193 0.000000 4 C 2.464388 1.532805 2.308307 0.000000 5 H 3.484566 2.332551 3.355710 1.070000 0.000000 6 C 2.464388 2.308307 1.532805 1.330890 2.146072 7 H 3.484566 3.355710 2.332551 2.146072 2.600309 8 O 2.394979 1.258400 3.454783 2.470876 2.884320 9 O 2.394979 3.454783 1.258400 3.501539 4.510664 6 7 8 9 6 C 0.000000 7 H 1.070000 0.000000 8 O 3.501539 4.510664 0.000000 9 O 2.470876 2.884320 4.625137 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.578670 -0.936871 0.000000 2 6 0 0.081530 -0.162641 -1.119097 3 6 0 0.081530 -0.162641 1.119097 4 6 0 -0.447826 1.202450 -0.665445 5 1 0 -0.769141 2.001700 -1.300154 6 6 0 -0.447826 1.202450 0.665445 7 1 0 -0.769141 2.001700 1.300154 8 8 0 0.081530 -0.561634 -2.312569 9 8 0 0.081530 -0.561634 2.312569 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3897424 2.3360298 1.7242743 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 174.8926021449 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= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=7.60D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.940299874821E-01 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 0.9960 ********************************************************************** 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 -- -1.52664 -1.42769 -1.37527 -1.28921 -0.96817 Alpha occ. eigenvalues -- -0.85697 -0.83362 -0.69214 -0.65117 -0.64242 Alpha occ. eigenvalues -- -0.60767 -0.58016 -0.56632 -0.54659 -0.48329 Alpha occ. eigenvalues -- -0.44841 -0.44570 -0.44150 Alpha virt. eigenvalues -- -0.05721 0.01560 0.02556 0.02683 0.04972 Alpha virt. eigenvalues -- 0.08042 0.12438 0.12602 0.13904 0.15757 Alpha virt. eigenvalues -- 0.19559 0.19906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.193107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.701945 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.701945 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152911 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809404 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152911 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 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.809404 0.000000 0.000000 8 O 0.000000 6.239187 0.000000 9 O 0.000000 0.000000 6.239187 Mulliken charges: 1 1 O -0.193107 2 C 0.298055 3 C 0.298055 4 C -0.152911 5 H 0.190596 6 C -0.152911 7 H 0.190596 8 O -0.239187 9 O -0.239187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.193107 2 C 0.298055 3 C 0.298055 4 C 0.037685 6 C 0.037685 8 O -0.239187 9 O -0.239187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2780 Y= 3.7911 Z= 0.0000 Tot= 4.0007 N-N= 1.748926021449D+02 E-N=-2.976708506095D+02 KE=-2.353655287439D+01 Symmetry A' KE=-1.458147197629D+01 Symmetry A" KE=-8.955080898105D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.038209302 0.055298539 0.021288936 2 6 -0.052744984 -0.043441608 0.001213981 3 6 0.059231379 0.034083100 0.000816382 4 6 0.019514402 -0.033554273 0.000682277 5 1 -0.017408765 -0.005673236 0.000017007 6 6 0.024541910 -0.030073573 0.000664425 7 1 0.011437419 0.014297872 -0.000085418 8 8 0.069131921 0.054596088 -0.012555559 9 8 -0.075493981 -0.045532908 -0.012042030 ------------------------------------------------------------------- Cartesian Forces: Max 0.075493981 RMS 0.035398519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086505659 RMS 0.026248003 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 --- 0.00549 0.00564 0.00808 0.01357 0.01515 Eigenvalues --- 0.02070 0.15997 0.15999 0.22616 0.24612 Eigenvalues --- 0.25000 0.25000 0.28204 0.29069 0.36973 Eigenvalues --- 0.37230 0.37230 0.37312 0.56932 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-4.97796009D-02 EMin= 5.49489413D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.06465089 RMS(Int)= 0.00323408 Iteration 2 RMS(Cart)= 0.00351518 RMS(Int)= 0.00091466 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00091464 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091464 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73779 -0.04305 0.00000 -0.09207 -0.09173 2.64607 R2 2.73779 -0.04305 0.00000 -0.09207 -0.09173 2.64607 R3 2.89658 -0.02986 0.00000 -0.07588 -0.07601 2.82057 R4 2.37803 -0.08651 0.00000 -0.09029 -0.09029 2.28774 R5 2.89658 -0.02986 0.00000 -0.07588 -0.07601 2.82057 R6 2.37803 -0.08651 0.00000 -0.09029 -0.09029 2.28774 R7 2.02201 0.01463 0.00000 0.03082 0.03082 2.05282 R8 2.51502 0.02770 0.00000 0.04168 0.04125 2.55627 R9 2.02201 0.01463 0.00000 0.03082 0.03082 2.05282 A1 1.76535 0.03224 0.00000 0.08384 0.08475 1.85010 A2 1.94531 -0.01193 0.00000 -0.03626 -0.03659 1.90872 A3 2.16899 -0.01881 0.00000 -0.05537 -0.05536 2.11363 A4 2.16888 0.03073 0.00000 0.09155 0.09144 2.26032 A5 1.94531 -0.01193 0.00000 -0.03626 -0.03659 1.90872 A6 2.16899 -0.01881 0.00000 -0.05537 -0.05536 2.11363 A7 2.16888 0.03073 0.00000 0.09155 0.09144 2.26032 A8 2.20605 -0.00929 0.00000 -0.04776 -0.04726 2.15878 A9 1.87126 -0.00370 0.00000 0.00122 0.00014 1.87140 A10 2.20581 0.01301 0.00000 0.04671 0.04720 2.25301 A11 1.87126 -0.00370 0.00000 0.00122 0.00014 1.87140 A12 2.20605 -0.00929 0.00000 -0.04776 -0.04726 2.15878 A13 2.20581 0.01301 0.00000 0.04671 0.04720 2.25301 D1 0.20625 -0.00219 0.00000 -0.05038 -0.05025 0.15600 D2 -2.93277 0.00016 0.00000 -0.01889 -0.02153 -2.95430 D3 -0.20625 0.00219 0.00000 0.05038 0.05025 -0.15600 D4 2.93277 -0.00016 0.00000 0.01889 0.02153 2.95430 D5 3.01733 0.00213 0.00000 0.02508 0.02501 3.04235 D6 -0.13658 0.00429 0.00000 0.04005 0.03854 -0.09805 D7 -0.12684 -0.00031 0.00000 -0.00667 -0.00713 -0.13397 D8 3.00243 0.00185 0.00000 0.00830 0.00639 3.00882 D9 0.13658 -0.00429 0.00000 -0.04005 -0.03854 0.09805 D10 -3.01733 -0.00213 0.00000 -0.02508 -0.02501 -3.04235 D11 -3.00243 -0.00185 0.00000 -0.00830 -0.00639 -3.00882 D12 0.12684 0.00031 0.00000 0.00667 0.00713 0.13397 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.12927 -0.00196 0.00000 -0.01411 -0.01361 3.14031 D15 3.12927 0.00196 0.00000 0.01411 0.01361 -3.14031 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.086506 0.000450 NO RMS Force 0.026248 0.000300 NO Maximum Displacement 0.188353 0.001800 NO RMS Displacement 0.065136 0.001200 NO Predicted change in Energy=-2.708641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.239471 1.104449 -0.125394 2 6 0 -0.154450 1.153838 -0.002072 3 6 0 1.684439 2.426958 -0.008601 4 6 0 -0.602598 2.577452 -0.019199 5 1 0 -1.645673 2.880747 -0.027651 6 6 0 0.509579 3.347447 -0.023148 7 1 0 0.592773 4.430492 -0.035599 8 8 0 -0.806797 0.142596 0.129947 9 8 0 2.861198 2.682063 0.116923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.400238 0.000000 3 C 1.400238 2.236602 0.000000 4 C 2.360981 1.492583 2.292007 0.000000 5 H 3.389520 2.281800 3.360942 1.086308 0.000000 6 C 2.360981 2.292007 1.492583 1.352718 2.205208 7 H 3.389520 3.360942 2.281800 2.205208 2.722576 8 O 2.275429 1.210619 3.382863 2.447952 2.868104 9 O 2.275429 3.382863 1.210619 3.468048 4.513564 6 7 8 9 6 C 0.000000 7 H 1.086308 0.000000 8 O 3.468048 4.513564 0.000000 9 O 2.447952 2.868104 4.461306 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.397947 -0.912784 0.000000 2 6 0 0.057533 -0.141949 -1.118301 3 6 0 0.057533 -0.141949 1.118301 4 6 0 -0.311440 1.235131 -0.676359 5 1 0 -0.528613 2.049854 -1.361288 6 6 0 -0.311440 1.235131 0.676359 7 1 0 -0.528613 2.049854 1.361288 8 8 0 0.057533 -0.619726 -2.230653 9 8 0 0.057533 -0.619726 2.230653 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5968397 2.4698047 1.8062523 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 177.3739109807 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= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998505 0.000000 0.000000 0.054663 Ang= 6.27 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=2.66D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.117599020657 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005356018 -0.007708955 0.005314238 2 6 -0.016341981 0.008309209 -0.001387333 3 6 -0.002032398 0.018216176 -0.001438143 4 6 0.008860934 0.012961215 -0.000616330 5 1 -0.003287329 -0.002132541 0.000372581 6 6 -0.015253381 -0.003733874 -0.000530706 7 1 0.003154859 0.002327585 0.000349706 8 8 0.001546736 -0.019813763 -0.001002802 9 8 0.017996543 -0.008425052 -0.001061211 ------------------------------------------------------------------- Cartesian Forces: Max 0.019813763 RMS 0.008838348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016660862 RMS 0.006828873 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= -2.36D-02 DEPred=-2.71D-02 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.5189D-01 Trust test= 8.70D-01 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00537 0.00806 0.01397 0.01578 Eigenvalues --- 0.02157 0.15783 0.16000 0.21105 0.22681 Eigenvalues --- 0.24753 0.24984 0.28248 0.30337 0.37112 Eigenvalues --- 0.37230 0.37468 0.42165 0.56786 0.80209 Eigenvalues --- 1.01211 RFO step: Lambda=-7.05939197D-03 EMin= 5.18465434D-03 Quartic linear search produced a step of 0.01831. Iteration 1 RMS(Cart)= 0.05580318 RMS(Int)= 0.00354096 Iteration 2 RMS(Cart)= 0.00450701 RMS(Int)= 0.00104184 Iteration 3 RMS(Cart)= 0.00001528 RMS(Int)= 0.00104172 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104172 ClnCor: largest displacement from symmetrization is 9.91D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64607 0.00746 -0.00168 0.01246 0.01048 2.65655 R2 2.64607 0.00746 -0.00168 0.01246 0.01048 2.65655 R3 2.82057 0.00920 -0.00139 0.02412 0.02284 2.84341 R4 2.28774 0.01561 -0.00165 0.01138 0.00973 2.29747 R5 2.82057 0.00920 -0.00139 0.02412 0.02284 2.84341 R6 2.28774 0.01561 -0.00165 0.01138 0.00973 2.29747 R7 2.05282 0.00256 0.00056 0.00947 0.01004 2.06286 R8 2.55627 0.00183 0.00076 0.00582 0.00694 2.56321 R9 2.05282 0.00256 0.00056 0.00947 0.01004 2.06286 A1 1.85010 0.00605 0.00155 0.04100 0.03897 1.88907 A2 1.90872 -0.00548 -0.00067 -0.02038 -0.02308 1.88564 A3 2.11363 -0.01119 -0.00101 -0.05067 -0.05063 2.06300 A4 2.26032 0.01666 0.00167 0.07099 0.07366 2.33398 A5 1.90872 -0.00548 -0.00067 -0.02038 -0.02308 1.88564 A6 2.11363 -0.01119 -0.00101 -0.05067 -0.05063 2.06300 A7 2.26032 0.01666 0.00167 0.07099 0.07366 2.33398 A8 2.15878 -0.00437 -0.00087 -0.02818 -0.02841 2.13037 A9 1.87140 0.00265 0.00000 0.01208 0.01065 1.88205 A10 2.25301 0.00172 0.00086 0.01608 0.01759 2.27060 A11 1.87140 0.00265 0.00000 0.01208 0.01065 1.88205 A12 2.15878 -0.00437 -0.00087 -0.02818 -0.02841 2.13037 A13 2.25301 0.00172 0.00086 0.01608 0.01759 2.27060 D1 0.15600 -0.00197 -0.00092 -0.13058 -0.13206 0.02394 D2 -2.95430 -0.00220 -0.00039 -0.13047 -0.13207 -3.08637 D3 -0.15600 0.00197 0.00092 0.13058 0.13206 -0.02394 D4 2.95430 0.00220 0.00039 0.13047 0.13207 3.08637 D5 3.04235 0.00091 0.00046 0.06633 0.06638 3.10872 D6 -0.09805 0.00155 0.00071 0.08397 0.08331 -0.01474 D7 -0.13397 0.00045 -0.00013 0.06312 0.06296 -0.07102 D8 3.00882 0.00109 0.00012 0.08076 0.07989 3.08870 D9 0.09805 -0.00155 -0.00071 -0.08397 -0.08331 0.01474 D10 -3.04235 -0.00091 -0.00046 -0.06633 -0.06638 -3.10872 D11 -3.00882 -0.00109 -0.00012 -0.08076 -0.07989 -3.08870 D12 0.13397 -0.00045 0.00013 -0.06312 -0.06296 0.07102 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14031 -0.00069 -0.00025 -0.01895 -0.01880 3.12151 D15 -3.14031 0.00069 0.00025 0.01895 0.01880 -3.12151 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.016661 0.000450 NO RMS Force 0.006829 0.000300 NO Maximum Displacement 0.216371 0.001800 NO RMS Displacement 0.056279 0.001200 NO Predicted change in Energy=-4.080620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.226278 1.124093 -0.010895 2 6 0 -0.179117 1.153137 0.004887 3 6 0 1.693810 2.449822 -0.001764 4 6 0 -0.615589 2.593042 -0.009056 5 1 0 -1.668836 2.879082 -0.031118 6 6 0 0.499608 3.365128 -0.013016 7 1 0 0.602468 4.451576 -0.039183 8 8 0 -0.775067 0.094843 0.059191 9 8 0 2.894387 2.635320 0.046161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405784 0.000000 3 C 1.405784 2.278002 0.000000 4 C 2.355905 1.504669 2.313848 0.000000 5 H 3.385570 2.280230 3.390062 1.091620 0.000000 6 C 2.355905 2.313848 1.504669 1.356391 2.222323 7 H 3.385570 3.390062 2.280230 2.222323 2.762539 8 O 2.251588 1.215768 3.412477 2.504214 2.925571 9 O 2.251588 3.412477 1.215768 3.510665 4.570383 6 7 8 9 6 C 0.000000 7 H 1.091620 0.000000 8 O 3.510665 4.570383 0.000000 9 O 2.504214 2.925571 4.463080 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.113905 -0.950055 0.000000 2 6 0 0.022547 -0.131179 -1.139001 3 6 0 0.022547 -0.131179 1.139001 4 6 0 -0.102184 1.295751 -0.678196 5 1 0 -0.158178 2.128929 -1.381270 6 6 0 -0.102184 1.295751 0.678196 7 1 0 -0.158178 2.128929 1.381270 8 8 0 0.022547 -0.664517 -2.231540 9 8 0 0.022547 -0.664517 2.231540 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4165276 2.4607206 1.7793274 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 176.8608584010 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= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996149 0.000000 0.000000 0.087681 Ang= 10.06 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=1.84D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121340470645 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003791318 -0.005477982 -0.000354404 2 6 -0.004299325 0.010422556 0.002929538 3 6 -0.008228296 0.007702408 0.002943489 4 6 0.010513279 0.002846012 -0.002122467 5 1 0.001243075 -0.000879786 0.000893308 6 6 -0.006374308 -0.008845788 -0.002062503 7 1 0.000390259 -0.001470216 0.000896336 8 8 0.002169908 -0.001672342 -0.001564091 9 8 0.000794090 -0.002624863 -0.001559206 ------------------------------------------------------------------- Cartesian Forces: Max 0.010513279 RMS 0.004667878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011433893 RMS 0.002688211 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.74D-03 DEPred=-4.08D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 8.4853D-01 1.1087D+00 Trust test= 9.17D-01 RLast= 3.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00513 0.00919 0.01411 0.01684 Eigenvalues --- 0.02200 0.13879 0.15994 0.17746 0.22720 Eigenvalues --- 0.24981 0.25838 0.28318 0.32903 0.37230 Eigenvalues --- 0.37549 0.37592 0.42224 0.61850 0.80209 Eigenvalues --- 1.01116 RFO step: Lambda=-1.80915941D-03 EMin= 4.51484413D-03 Quartic linear search produced a step of 0.07584. Iteration 1 RMS(Cart)= 0.04577963 RMS(Int)= 0.00452117 Iteration 2 RMS(Cart)= 0.00358061 RMS(Int)= 0.00250492 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00250489 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00250489 ClnCor: largest displacement from symmetrization is 8.93D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65655 -0.00014 0.00079 -0.00173 -0.00063 2.65591 R2 2.65655 -0.00014 0.00079 -0.00173 -0.00063 2.65591 R3 2.84341 -0.00502 0.00173 -0.01865 -0.01703 2.82638 R4 2.29747 0.00032 0.00074 -0.00216 -0.00142 2.29605 R5 2.84341 -0.00502 0.00173 -0.01865 -0.01703 2.82638 R6 2.29747 0.00032 0.00074 -0.00216 -0.00142 2.29605 R7 2.06286 -0.00145 0.00076 -0.00126 -0.00050 2.06236 R8 2.56321 -0.01143 0.00053 -0.01849 -0.01833 2.54487 R9 2.06286 -0.00145 0.00076 -0.00126 -0.00050 2.06236 A1 1.88907 -0.00550 0.00296 -0.01155 -0.00569 1.88338 A2 1.88564 0.00169 -0.00175 0.00337 -0.00167 1.88397 A3 2.06300 -0.00398 -0.00384 -0.02449 -0.03391 2.02909 A4 2.33398 0.00233 0.00559 0.02709 0.02632 2.36030 A5 1.88564 0.00169 -0.00175 0.00337 -0.00167 1.88397 A6 2.06300 -0.00398 -0.00384 -0.02449 -0.03391 2.02909 A7 2.33398 0.00233 0.00559 0.02709 0.02632 2.36030 A8 2.13037 -0.00107 -0.00216 -0.00967 -0.01240 2.11797 A9 1.88205 0.00106 0.00081 0.00169 0.00351 1.88555 A10 2.27060 0.00002 0.00133 0.00831 0.00906 2.27966 A11 1.88205 0.00106 0.00081 0.00169 0.00351 1.88555 A12 2.13037 -0.00107 -0.00216 -0.00967 -0.01240 2.11797 A13 2.27060 0.00002 0.00133 0.00831 0.00906 2.27966 D1 0.02394 0.00045 -0.01002 0.05137 0.03934 0.06328 D2 -3.08637 -0.00068 -0.01002 -0.11361 -0.11910 3.07771 D3 -0.02394 -0.00045 0.01002 -0.05137 -0.03934 -0.06328 D4 3.08637 0.00068 0.01002 0.11361 0.11910 -3.07771 D5 3.10872 -0.00003 0.00503 -0.01465 -0.00956 3.09916 D6 -0.01474 -0.00034 0.00632 -0.03175 -0.02440 -0.03914 D7 -0.07102 0.00118 0.00477 0.18511 0.19081 0.11979 D8 3.08870 0.00087 0.00606 0.16801 0.17597 -3.01851 D9 0.01474 0.00034 -0.00632 0.03175 0.02440 0.03914 D10 -3.10872 0.00003 -0.00503 0.01465 0.00956 -3.09916 D11 -3.08870 -0.00087 -0.00606 -0.16801 -0.17597 3.01851 D12 0.07102 -0.00118 -0.00477 -0.18511 -0.19081 -0.11979 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.12151 0.00033 -0.00143 0.01868 0.01639 3.13789 D15 -3.12151 -0.00033 0.00143 -0.01868 -0.01639 -3.13789 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011434 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.142684 0.001800 NO RMS Displacement 0.046211 0.001200 NO Predicted change in Energy=-1.057221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.220202 1.133140 0.041876 2 6 0 -0.184735 1.166142 0.060561 3 6 0 1.683882 2.459843 0.053927 4 6 0 -0.612916 2.597726 -0.004385 5 1 0 -1.668141 2.873603 -0.042419 6 6 0 0.494305 3.364290 -0.008317 7 1 0 0.607297 4.448960 -0.050499 8 8 0 -0.748710 0.092695 -0.016315 9 8 0 2.886758 2.609642 -0.029223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405448 0.000000 3 C 1.405448 2.272759 0.000000 4 C 2.346800 1.495657 2.301672 0.000000 5 H 3.373254 2.264183 3.378837 1.091355 0.000000 6 C 2.346800 2.301672 1.495657 1.346689 2.217681 7 H 3.373254 3.378837 2.264183 2.217681 2.767568 8 O 2.227672 1.215016 3.394970 2.508737 2.929076 9 O 2.227672 3.394970 1.215016 3.499782 4.562561 6 7 8 9 6 C 0.000000 7 H 1.091355 0.000000 8 O 3.499782 4.562561 0.000000 9 O 2.508737 2.929076 4.421743 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.165200 -0.931789 0.000000 2 6 0 -0.063775 -0.111034 -1.136380 3 6 0 -0.063775 -0.111034 1.136380 4 6 0 0.199602 1.286543 -0.673345 5 1 0 0.356037 2.100091 -1.383784 6 6 0 0.199602 1.286543 0.673345 7 1 0 0.356037 2.100091 1.383784 8 8 0 -0.063775 -0.678248 -2.210872 9 8 0 -0.063775 -0.678248 2.210872 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3803862 2.4992774 1.7972533 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 177.2498365972 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= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993417 0.000000 0.000000 0.114555 Ang= 13.16 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=8.35D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.120161189206 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003659056 -0.005240417 0.008717209 2 6 0.000950709 0.001174885 -0.014223513 3 6 -0.001502586 -0.000523607 -0.014214802 4 6 -0.005119963 0.000179164 0.005104159 5 1 0.000551754 0.000398629 -0.000384834 6 6 0.001658821 0.004872326 0.005080089 7 1 -0.000569161 -0.000377415 -0.000380854 8 8 -0.004482396 -0.003473640 0.005167847 9 8 0.004853765 0.002990074 0.005134697 ------------------------------------------------------------------- Cartesian Forces: Max 0.014223513 RMS 0.005268968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005473391 RMS 0.002726511 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 1 2 4 3 DE= 1.18D-03 DEPred=-1.06D-03 R=-1.12D+00 Trust test=-1.12D+00 RLast= 4.16D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69764. Iteration 1 RMS(Cart)= 0.03218864 RMS(Int)= 0.00202287 Iteration 2 RMS(Cart)= 0.00170785 RMS(Int)= 0.00052903 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00052901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052901 ClnCor: largest displacement from symmetrization is 8.03D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65591 0.00547 0.00044 0.00000 0.00038 2.65629 R2 2.65591 0.00547 0.00044 0.00000 0.00038 2.65629 R3 2.82638 0.00262 0.01188 0.00000 0.01191 2.83829 R4 2.29605 0.00482 0.00099 0.00000 0.00099 2.29704 R5 2.82638 0.00262 0.01188 0.00000 0.01191 2.83829 R6 2.29605 0.00482 0.00099 0.00000 0.00099 2.29704 R7 2.06236 -0.00042 0.00035 0.00000 0.00035 2.06271 R8 2.54487 0.00312 0.01279 0.00000 0.01287 2.55775 R9 2.06236 -0.00042 0.00035 0.00000 0.00035 2.06271 A1 1.88338 -0.00154 0.00397 0.00000 0.00329 1.88667 A2 1.88397 0.00060 0.00117 0.00000 0.00183 1.88580 A3 2.02909 0.00209 0.02366 0.00000 0.02490 2.05399 A4 2.36030 -0.00189 -0.01836 0.00000 -0.01709 2.34321 A5 1.88397 0.00060 0.00117 0.00000 0.00183 1.88580 A6 2.02909 0.00209 0.02366 0.00000 0.02490 2.05399 A7 2.36030 -0.00189 -0.01836 0.00000 -0.01709 2.34321 A8 2.11797 0.00039 0.00865 0.00000 0.00878 2.12675 A9 1.88555 0.00032 -0.00245 0.00000 -0.00268 1.88287 A10 2.27966 -0.00071 -0.00632 0.00000 -0.00619 2.27347 A11 1.88555 0.00032 -0.00245 0.00000 -0.00268 1.88287 A12 2.11797 0.00039 0.00865 0.00000 0.00878 2.12675 A13 2.27966 -0.00071 -0.00632 0.00000 -0.00619 2.27347 D1 0.06328 -0.00403 -0.02745 0.00000 -0.02709 0.03619 D2 3.07771 0.00090 0.08309 0.00000 0.08216 -3.12332 D3 -0.06328 0.00403 0.02745 0.00000 0.02709 -0.03619 D4 -3.07771 -0.00090 -0.08309 0.00000 -0.08216 3.12332 D5 3.09916 0.00282 0.00667 0.00000 0.00670 3.10585 D6 -0.03914 0.00244 0.01703 0.00000 0.01682 -0.02233 D7 0.11979 -0.00397 -0.13312 0.00000 -0.13337 -0.01358 D8 -3.01851 -0.00435 -0.12276 0.00000 -0.12325 3.14143 D9 0.03914 -0.00244 -0.01703 0.00000 -0.01682 0.02233 D10 -3.09916 -0.00282 -0.00667 0.00000 -0.00670 -3.10585 D11 3.01851 0.00435 0.12276 0.00000 0.12325 -3.14143 D12 -0.11979 0.00397 0.13312 0.00000 0.13337 0.01358 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13789 0.00043 -0.01143 0.00000 -0.01123 3.12666 D15 -3.13789 -0.00043 0.01143 0.00000 0.01123 -3.12666 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005473 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.098942 0.001800 NO RMS Displacement 0.032224 0.001200 NO Predicted change in Energy=-2.690883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.224731 1.126411 0.005214 2 6 0 -0.180481 1.157128 0.022014 3 6 0 1.690636 2.452561 0.015370 4 6 0 -0.614895 2.594585 -0.007671 5 1 0 -1.668807 2.877439 -0.034557 6 6 0 0.497926 3.365025 -0.011622 7 1 0 0.603978 4.450958 -0.042627 8 8 0 -0.768490 0.093368 0.036043 9 8 0 2.893342 2.628568 0.023041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405647 0.000000 3 C 1.405647 2.275800 0.000000 4 C 2.353704 1.501958 2.310016 0.000000 5 H 3.382342 2.275474 3.386572 1.091540 0.000000 6 C 2.353704 2.310016 1.501958 1.353501 2.221035 7 H 3.382342 3.386572 2.275474 2.221035 2.764341 8 O 2.245230 1.215540 3.407861 2.506310 2.926876 9 O 2.245230 3.407861 1.215540 3.508536 4.569295 6 7 8 9 6 C 0.000000 7 H 1.091540 0.000000 8 O 3.508536 4.569295 0.000000 9 O 2.506310 2.926876 4.453810 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.024864 -0.953494 0.000000 2 6 0 -0.005191 -0.128797 -1.137900 3 6 0 -0.005191 -0.128797 1.137900 4 6 0 -0.005572 1.300615 -0.676750 5 1 0 0.006642 2.133497 -1.382170 6 6 0 -0.005572 1.300615 0.676750 7 1 0 0.006642 2.133497 1.382170 8 8 0 -0.005191 -0.668804 -2.226905 9 8 0 -0.005191 -0.668804 2.226905 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4091718 2.4704547 1.7832631 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 176.9624375575 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= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999325 0.000000 0.000000 0.036729 Ang= 4.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996953 0.000000 0.000000 -0.078000 Ang= -8.95 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') Virtual (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=7.74D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121614554641 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003604734 -0.005194802 0.002312601 2 6 -0.003069221 0.007376322 -0.002439916 3 6 -0.005835734 0.005460980 -0.002430093 4 6 0.006029287 0.001942111 0.000161820 5 1 0.001043807 -0.000495945 0.000506388 6 6 -0.003939106 -0.004959317 0.000197215 7 1 0.000099260 -0.001149885 0.000509742 8 8 0.000451004 -0.001893002 0.000593189 9 8 0.001615969 -0.001086461 0.000589053 ------------------------------------------------------------------- Cartesian Forces: Max 0.007376322 RMS 0.003201024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007115316 RMS 0.001754779 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 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00705 0.01410 0.01656 0.02205 Eigenvalues --- 0.03081 0.13620 0.15997 0.17670 0.22718 Eigenvalues --- 0.24777 0.24994 0.28316 0.29819 0.37230 Eigenvalues --- 0.37241 0.37585 0.42781 0.55571 0.80209 Eigenvalues --- 0.99734 RFO step: Lambda=-9.82885386D-04 EMin= 5.07027572D-03 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.02271165 RMS(Int)= 0.00105135 Iteration 2 RMS(Cart)= 0.00089732 RMS(Int)= 0.00040239 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00040239 ClnCor: largest displacement from symmetrization is 6.87D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65629 0.00144 0.00000 0.00439 0.00424 2.66053 R2 2.65629 0.00144 0.00000 0.00439 0.00424 2.66053 R3 2.83829 -0.00286 0.00000 -0.02308 -0.02303 2.81526 R4 2.29704 0.00145 0.00000 0.00113 0.00113 2.29817 R5 2.83829 -0.00286 0.00000 -0.02308 -0.02303 2.81526 R6 2.29704 0.00145 0.00000 0.00113 0.00113 2.29817 R7 2.06271 -0.00115 0.00000 -0.00480 -0.00480 2.05792 R8 2.55775 -0.00712 0.00000 -0.02648 -0.02629 2.53145 R9 2.06271 -0.00115 0.00000 -0.00480 -0.00480 2.05792 A1 1.88667 -0.00420 0.00000 -0.02134 -0.02257 1.86410 A2 1.88580 0.00126 0.00000 0.00982 0.00873 1.89453 A3 2.05399 -0.00214 0.00000 -0.02403 -0.02415 2.02984 A4 2.34321 0.00090 0.00000 0.01522 0.01508 2.35829 A5 1.88580 0.00126 0.00000 0.00982 0.00873 1.89453 A6 2.05399 -0.00214 0.00000 -0.02403 -0.02415 2.02984 A7 2.34321 0.00090 0.00000 0.01522 0.01508 2.35829 A8 2.12675 -0.00065 0.00000 -0.00703 -0.00703 2.11971 A9 1.88287 0.00086 0.00000 0.00268 0.00220 1.88507 A10 2.27347 -0.00021 0.00000 0.00478 0.00478 2.27825 A11 1.88287 0.00086 0.00000 0.00268 0.00220 1.88507 A12 2.12675 -0.00065 0.00000 -0.00703 -0.00703 2.11971 A13 2.27347 -0.00021 0.00000 0.00478 0.00478 2.27825 D1 0.03619 -0.00099 -0.00001 -0.08668 -0.08606 -0.04986 D2 -3.12332 -0.00001 0.00002 -0.03820 -0.03849 3.12138 D3 -0.03619 0.00099 0.00001 0.08668 0.08606 0.04986 D4 3.12332 0.00001 -0.00002 0.03820 0.03849 -3.12138 D5 3.10585 0.00082 0.00000 0.08350 0.08373 -3.09360 D6 -0.02233 0.00054 0.00000 0.05310 0.05358 0.03125 D7 -0.01358 -0.00034 -0.00003 0.02417 0.02390 0.01033 D8 3.14143 -0.00062 -0.00002 -0.00623 -0.00625 3.13518 D9 0.02233 -0.00054 0.00000 -0.05310 -0.05358 -0.03125 D10 -3.10585 -0.00082 0.00000 -0.08350 -0.08373 3.09360 D11 -3.14143 0.00062 0.00002 0.00623 0.00625 -3.13518 D12 0.01358 0.00034 0.00003 -0.02417 -0.02390 -0.01033 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.12666 0.00032 0.00000 0.03371 0.03372 -3.12280 D15 -3.12666 -0.00032 0.00000 -0.03371 -0.03372 3.12280 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007115 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.101200 0.001800 NO RMS Displacement 0.022942 0.001200 NO Predicted change in Energy=-5.169726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.225512 1.125557 0.058766 2 6 0 -0.180644 1.170597 0.005300 3 6 0 1.678007 2.457399 -0.001300 4 6 0 -0.608419 2.597381 -0.021508 5 1 0 -1.661435 2.875008 -0.018763 6 6 0 0.492963 3.359902 -0.025419 7 1 0 0.603735 4.443255 -0.026806 8 8 0 -0.755202 0.098903 0.023928 9 8 0 2.883426 2.618038 0.011008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407893 0.000000 3 C 1.407893 2.260638 0.000000 4 C 2.352874 1.489773 2.290796 0.000000 5 H 3.376545 2.257950 3.365497 1.089003 0.000000 6 C 2.352874 2.290796 1.489773 1.339588 2.208302 7 H 3.376545 3.365497 2.257950 2.208302 2.755078 8 O 2.231246 1.216138 3.388752 2.503199 2.920589 9 O 2.231246 3.388752 1.216138 3.492057 4.552217 6 7 8 9 6 C 0.000000 7 H 1.089003 0.000000 8 O 3.492057 4.552217 0.000000 9 O 2.503199 2.920589 4.425586 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.032649 -0.956641 0.000000 2 6 0 0.009057 -0.118308 -1.130319 3 6 0 0.009057 -0.118308 1.130319 4 6 0 0.009057 1.298498 -0.669794 5 1 0 -0.006497 2.126013 -1.377539 6 6 0 0.009057 1.298498 0.669794 7 1 0 -0.006497 2.126013 1.377539 8 8 0 0.003551 -0.672574 -2.212793 9 8 0 0.003551 -0.672574 2.212793 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4083600 2.5030213 1.8001809 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 177.3291946603 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= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 0.005639 Ang= 0.65 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=5.18D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121312078679 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000311142 0.000431678 -0.003457869 2 6 -0.000422224 -0.009041984 0.004045931 3 6 0.008631353 -0.002773912 0.004013784 4 6 -0.012674409 -0.002399809 -0.000600290 5 1 -0.001650489 0.000623978 -0.000576990 6 6 0.006704219 0.011016616 -0.000669098 7 1 -0.000005910 0.001762570 -0.000582830 8 8 -0.002925929 -0.001741332 -0.001076412 9 8 0.002654532 0.002122195 -0.001096227 ------------------------------------------------------------------- Cartesian Forces: Max 0.012674409 RMS 0.004613858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015155351 RMS 0.003557020 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 2 4 3 6 5 DE= 3.02D-04 DEPred=-5.17D-04 R=-5.85D-01 Trust test=-5.85D-01 RLast= 2.13D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61466. Iteration 1 RMS(Cart)= 0.01424690 RMS(Int)= 0.00037553 Iteration 2 RMS(Cart)= 0.00033661 RMS(Int)= 0.00009506 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009506 ClnCor: largest displacement from symmetrization is 2.67D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66053 0.00501 -0.00261 0.00000 -0.00257 2.65796 R2 2.66053 0.00501 -0.00261 0.00000 -0.00257 2.65796 R3 2.81526 0.00712 0.01415 0.00000 0.01414 2.82940 R4 2.29817 0.00290 -0.00069 0.00000 -0.00069 2.29747 R5 2.81526 0.00712 0.01415 0.00000 0.01414 2.82940 R6 2.29817 0.00290 -0.00069 0.00000 -0.00069 2.29747 R7 2.05792 0.00175 0.00295 0.00000 0.00295 2.06086 R8 2.53145 0.01516 0.01616 0.00000 0.01612 2.54757 R9 2.05792 0.00175 0.00295 0.00000 0.00295 2.06086 A1 1.86410 0.00559 0.01387 0.00000 0.01416 1.87827 A2 1.89453 -0.00226 -0.00537 0.00000 -0.00511 1.88942 A3 2.02984 0.00319 0.01484 0.00000 0.01488 2.04471 A4 2.35829 -0.00088 -0.00927 0.00000 -0.00924 2.34905 A5 1.89453 -0.00226 -0.00537 0.00000 -0.00511 1.88942 A6 2.02984 0.00319 0.01484 0.00000 0.01488 2.04471 A7 2.35829 -0.00088 -0.00927 0.00000 -0.00924 2.34905 A8 2.11971 0.00045 0.00432 0.00000 0.00432 2.12404 A9 1.88507 -0.00049 -0.00135 0.00000 -0.00124 1.88383 A10 2.27825 0.00005 -0.00294 0.00000 -0.00294 2.27531 A11 1.88507 -0.00049 -0.00135 0.00000 -0.00124 1.88383 A12 2.11971 0.00045 0.00432 0.00000 0.00432 2.12404 A13 2.27825 0.00005 -0.00294 0.00000 -0.00294 2.27531 D1 -0.04986 0.00140 0.05290 0.00000 0.05275 0.00289 D2 3.12138 -0.00008 0.02366 0.00000 0.02373 -3.13808 D3 0.04986 -0.00140 -0.05290 0.00000 -0.05275 -0.00289 D4 -3.12138 0.00008 -0.02366 0.00000 -0.02373 3.13808 D5 -3.09360 -0.00130 -0.05147 0.00000 -0.05152 3.13806 D6 0.03125 -0.00100 -0.03293 0.00000 -0.03305 -0.00179 D7 0.01033 0.00067 -0.01469 0.00000 -0.01463 -0.00431 D8 3.13518 0.00097 0.00384 0.00000 0.00384 3.13902 D9 -0.03125 0.00100 0.03293 0.00000 0.03305 0.00179 D10 3.09360 0.00130 0.05147 0.00000 0.05152 -3.13806 D11 -3.13518 -0.00097 -0.00384 0.00000 -0.00384 -3.13902 D12 -0.01033 -0.00067 0.01469 0.00000 0.01463 0.00431 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.12280 -0.00034 -0.02073 0.00000 -0.02073 3.13966 D15 3.12280 0.00034 0.02073 0.00000 0.02073 -3.13966 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015155 0.000450 NO RMS Force 0.003557 0.000300 NO Maximum Displacement 0.062367 0.001800 NO RMS Displacement 0.014162 0.001200 NO Predicted change in Energy=-1.980536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.225322 1.125662 0.025763 2 6 0 -0.180696 1.162263 0.015582 3 6 0 1.685875 2.454548 0.008955 4 6 0 -0.612379 2.595653 -0.013018 5 1 0 -1.666021 2.876593 -0.028463 6 6 0 0.496015 3.363029 -0.016954 7 1 0 0.603818 4.448073 -0.036523 8 8 0 -0.763629 0.095475 0.031418 9 8 0 2.889636 2.624744 0.018446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406531 0.000000 3 C 1.406531 2.270270 0.000000 4 C 2.353619 1.497256 2.302687 0.000000 5 H 3.380615 2.268713 3.378568 1.090562 0.000000 6 C 2.353619 2.302687 1.497256 1.348117 2.216112 7 H 3.380615 3.378568 2.268713 2.216112 2.760758 8 O 2.239920 1.215771 3.400852 2.505142 2.924468 9 O 2.239920 3.400852 1.215771 3.502278 4.562854 6 7 8 9 6 C 0.000000 7 H 1.090562 0.000000 8 O 3.502278 4.562854 0.000000 9 O 2.505142 2.924468 4.443390 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.006564 -0.955193 0.000000 2 6 0 0.000775 -0.124673 -1.135135 3 6 0 0.000775 -0.124673 1.135135 4 6 0 -0.005045 1.299809 -0.674059 5 1 0 -0.006831 2.130732 -1.380379 6 6 0 -0.005045 1.299809 0.674059 7 1 0 -0.006831 2.130732 1.380379 8 8 0 0.000775 -0.670097 -2.221695 9 8 0 0.000775 -0.670097 2.221695 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4093532 2.4825841 1.7894622 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 177.0996112972 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= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000201 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005439 Ang= -0.62 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') Virtual (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=3.28D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121804528571 A.U. after 10 cycles NFock= 9 Conv=0.20D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002017600 -0.002913439 0.000150788 2 6 -0.001922908 0.001174494 0.000001430 3 6 -0.000422539 0.002213247 -0.000003898 4 6 -0.001038253 0.000244065 -0.000121288 5 1 0.000019236 -0.000066190 0.000074967 6 6 0.000136395 0.001057310 -0.000125459 7 1 0.000055544 -0.000041053 0.000074838 8 8 -0.000820602 -0.001802141 -0.000020725 9 8 0.001975528 0.000133707 -0.000030653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002913439 RMS 0.001103931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715365 RMS 0.000833609 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 Update second derivatives using D2CorX and points 2 4 3 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00824 0.01408 0.01673 0.02209 Eigenvalues --- 0.04443 0.14506 0.16000 0.18417 0.22718 Eigenvalues --- 0.25000 0.25698 0.28314 0.31068 0.37230 Eigenvalues --- 0.37459 0.37577 0.43252 0.71814 0.80209 Eigenvalues --- 1.02472 RFO step: Lambda=-4.47991124D-05 EMin= 5.03219530D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00211277 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65796 0.00272 0.00000 0.00601 0.00601 2.66397 R2 2.65796 0.00272 0.00000 0.00601 0.00601 2.66397 R3 2.82940 0.00086 0.00000 0.00027 0.00027 2.82967 R4 2.29747 0.00197 0.00000 0.00138 0.00138 2.29885 R5 2.82940 0.00086 0.00000 0.00027 0.00027 2.82967 R6 2.29747 0.00197 0.00000 0.00138 0.00138 2.29885 R7 2.06086 -0.00004 0.00000 -0.00019 -0.00019 2.06068 R8 2.54757 0.00128 0.00000 0.00104 0.00104 2.54861 R9 2.06086 -0.00004 0.00000 -0.00019 -0.00019 2.06068 A1 1.87827 -0.00051 0.00000 -0.00230 -0.00230 1.87597 A2 1.88942 -0.00008 0.00000 0.00024 0.00024 1.88967 A3 2.04471 -0.00013 0.00000 -0.00136 -0.00136 2.04335 A4 2.34905 0.00020 0.00000 0.00112 0.00112 2.35017 A5 1.88942 -0.00008 0.00000 0.00024 0.00024 1.88967 A6 2.04471 -0.00013 0.00000 -0.00136 -0.00136 2.04335 A7 2.34905 0.00020 0.00000 0.00112 0.00112 2.35017 A8 2.12404 -0.00023 0.00000 -0.00134 -0.00135 2.12269 A9 1.88383 0.00033 0.00000 0.00091 0.00091 1.88474 A10 2.27531 -0.00010 0.00000 0.00044 0.00044 2.27575 A11 1.88383 0.00033 0.00000 0.00091 0.00091 1.88474 A12 2.12404 -0.00023 0.00000 -0.00134 -0.00135 2.12269 A13 2.27531 -0.00010 0.00000 0.00044 0.00044 2.27575 D1 0.00289 -0.00002 0.00000 -0.00277 -0.00277 0.00012 D2 -3.13808 -0.00002 0.00000 -0.00381 -0.00381 3.14130 D3 -0.00289 0.00002 0.00000 0.00277 0.00277 -0.00012 D4 3.13808 0.00002 0.00000 0.00381 0.00381 -3.14130 D5 3.13806 0.00005 0.00000 0.00542 0.00542 -3.13970 D6 -0.00179 0.00001 0.00000 0.00172 0.00172 -0.00008 D7 -0.00431 0.00005 0.00000 0.00672 0.00672 0.00241 D8 3.13902 0.00001 0.00000 0.00301 0.00302 -3.14115 D9 0.00179 -0.00001 0.00000 -0.00172 -0.00172 0.00008 D10 -3.13806 -0.00005 0.00000 -0.00542 -0.00542 3.13970 D11 -3.13902 -0.00001 0.00000 -0.00301 -0.00302 3.14115 D12 0.00431 -0.00005 0.00000 -0.00672 -0.00672 -0.00241 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13966 0.00003 0.00000 0.00414 0.00414 -3.13939 D15 -3.13966 -0.00003 0.00000 -0.00414 -0.00414 3.13939 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002715 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.006717 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-2.240792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.226715 1.123669 0.029318 2 6 0 -0.182415 1.161917 0.015829 3 6 0 1.686805 2.456036 0.009192 4 6 0 -0.612824 2.595806 -0.014407 5 1 0 -1.666515 2.876305 -0.027360 6 6 0 0.496022 3.363494 -0.018344 7 1 0 0.604268 4.448438 -0.035423 8 8 0 -0.765458 0.094330 0.029693 9 8 0 2.891343 2.626047 0.016709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409713 0.000000 3 C 1.409713 2.273494 0.000000 4 C 2.356481 1.497399 2.303994 0.000000 5 H 3.383153 2.267938 3.379751 1.090464 0.000000 6 C 2.356481 2.303994 1.497399 1.348666 2.216754 7 H 3.383153 3.379751 2.267938 2.216754 2.761905 8 O 2.242385 1.216500 3.404654 2.506516 2.924815 9 O 2.242385 3.404654 1.216500 3.504436 4.564936 6 7 8 9 6 C 0.000000 7 H 1.090464 0.000000 8 O 3.504436 4.564936 0.000000 9 O 2.506516 2.924815 4.447691 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000636 -0.957618 0.000000 2 6 0 -0.000153 -0.123893 -1.136747 3 6 0 -0.000153 -0.123893 1.136747 4 6 0 0.000847 1.300318 -0.674333 5 1 0 -0.000399 2.130859 -1.380953 6 6 0 0.000847 1.300318 0.674333 7 1 0 -0.000399 2.130859 1.380953 8 8 0 -0.000153 -0.669867 -2.223846 9 8 0 -0.000153 -0.669867 2.223846 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4019491 2.4776479 1.7863172 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 177.0100625603 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= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002109 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=1.76D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121823235515 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000301246 0.000435222 0.000020217 2 6 0.000366170 0.000028572 -0.000103584 3 6 -0.000156118 -0.000333024 -0.000101730 4 6 0.000053011 -0.000018171 0.000146551 5 1 -0.000023789 0.000041814 -0.000081133 6 6 -0.000000946 -0.000055527 0.000146742 7 1 -0.000031155 0.000036715 -0.000081107 8 8 0.000150273 0.000003673 0.000026655 9 8 -0.000056200 -0.000139274 0.000027388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435222 RMS 0.000159335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488579 RMS 0.000131116 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 6 5 7 8 DE= -1.87D-05 DEPred=-2.24D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 3.5676D-01 5.5841D-02 Trust test= 8.35D-01 RLast= 1.86D-02 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00503 0.00843 0.01409 0.01718 0.02211 Eigenvalues --- 0.04425 0.14034 0.16000 0.17834 0.22717 Eigenvalues --- 0.25000 0.25392 0.28316 0.32982 0.37230 Eigenvalues --- 0.37576 0.37595 0.47090 0.72265 0.80209 Eigenvalues --- 1.02712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.04108419D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86099 0.13901 Iteration 1 RMS(Cart)= 0.00080510 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 8.67D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66397 -0.00049 -0.00084 -0.00005 -0.00089 2.66308 R2 2.66397 -0.00049 -0.00084 -0.00005 -0.00089 2.66308 R3 2.82967 -0.00001 -0.00004 0.00020 0.00016 2.82983 R4 2.29885 -0.00007 -0.00019 0.00023 0.00004 2.29889 R5 2.82967 -0.00001 -0.00004 0.00020 0.00016 2.82983 R6 2.29885 -0.00007 -0.00019 0.00023 0.00004 2.29889 R7 2.06068 0.00003 0.00003 0.00006 0.00009 2.06076 R8 2.54861 -0.00007 -0.00014 0.00010 -0.00005 2.54856 R9 2.06068 0.00003 0.00003 0.00006 0.00009 2.06076 A1 1.87597 0.00012 0.00032 -0.00005 0.00027 1.87624 A2 1.88967 0.00004 -0.00003 0.00009 0.00006 1.88973 A3 2.04335 -0.00017 0.00019 -0.00092 -0.00073 2.04262 A4 2.35017 0.00013 -0.00016 0.00083 0.00067 2.35084 A5 1.88967 0.00004 -0.00003 0.00009 0.00006 1.88973 A6 2.04335 -0.00017 0.00019 -0.00092 -0.00073 2.04262 A7 2.35017 0.00013 -0.00016 0.00083 0.00067 2.35084 A8 2.12269 0.00009 0.00019 0.00007 0.00026 2.12295 A9 1.88474 -0.00010 -0.00013 -0.00007 -0.00020 1.88454 A10 2.27575 0.00001 -0.00006 0.00000 -0.00006 2.27569 A11 1.88474 -0.00010 -0.00013 -0.00007 -0.00020 1.88454 A12 2.12269 0.00009 0.00019 0.00007 0.00026 2.12295 A13 2.27575 0.00001 -0.00006 0.00000 -0.00006 2.27569 D1 0.00012 -0.00003 0.00038 -0.00068 -0.00029 -0.00017 D2 3.14130 -0.00001 0.00053 -0.00047 0.00006 3.14136 D3 -0.00012 0.00003 -0.00038 0.00068 0.00029 0.00017 D4 -3.14130 0.00001 -0.00053 0.00047 -0.00006 -3.14136 D5 -3.13970 -0.00003 -0.00075 -0.00169 -0.00244 3.14105 D6 -0.00008 0.00002 -0.00024 0.00042 0.00018 0.00011 D7 0.00241 -0.00005 -0.00093 -0.00195 -0.00289 -0.00047 D8 -3.14115 0.00000 -0.00042 0.00016 -0.00026 -3.14141 D9 0.00008 -0.00002 0.00024 -0.00042 -0.00018 -0.00011 D10 3.13970 0.00003 0.00075 0.00169 0.00244 -3.14105 D11 3.14115 0.00000 0.00042 -0.00016 0.00026 3.14141 D12 -0.00241 0.00005 0.00093 0.00195 0.00289 0.00047 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13939 -0.00005 -0.00058 -0.00236 -0.00293 3.14086 D15 3.13939 0.00005 0.00058 0.00236 0.00293 -3.14086 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.002146 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-1.090459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.226432 1.124075 0.028968 2 6 0 -0.182237 1.162125 0.015850 3 6 0 1.686547 2.455943 0.009215 4 6 0 -0.612960 2.596029 -0.013351 5 1 0 -1.666662 2.876574 -0.028135 6 6 0 0.495866 3.363703 -0.017288 7 1 0 0.604064 4.448667 -0.036198 8 8 0 -0.764365 0.094013 0.029562 9 8 0 2.891255 2.624912 0.016582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409244 0.000000 3 C 1.409244 2.272963 0.000000 4 C 2.356226 1.497483 2.303881 0.000000 5 H 3.382973 2.268212 3.379695 1.090510 0.000000 6 C 2.356226 2.303881 1.497483 1.348641 2.216740 7 H 3.382973 3.379695 2.268212 2.216740 2.761836 8 O 2.241495 1.216521 3.403835 2.506960 2.925767 9 O 2.241495 3.403835 1.216521 3.504461 4.565078 6 7 8 9 6 C 0.000000 7 H 1.090510 0.000000 8 O 3.504461 4.565078 0.000000 9 O 2.506960 2.925767 4.446253 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000464 -0.957002 0.000000 2 6 0 -0.000086 -0.123709 -1.136482 3 6 0 -0.000086 -0.123709 1.136482 4 6 0 0.000317 1.300672 -0.674321 5 1 0 0.001158 2.131293 -1.380918 6 6 0 0.000317 1.300672 0.674321 7 1 0 0.001158 2.131293 1.380918 8 8 0 -0.000086 -0.670634 -2.223127 9 8 0 -0.000086 -0.670634 2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988171 2.4790739 1.7868141 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 177.0211406205 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= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=2.83D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121824182005 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000047625 0.000068746 -0.000008596 2 6 -0.000019049 -0.000054908 0.000019822 3 6 0.000058194 -0.000001430 0.000019548 4 6 -0.000036062 -0.000077407 -0.000041142 5 1 0.000009085 0.000016604 0.000025407 6 6 0.000084948 0.000006372 -0.000041571 7 1 -0.000018617 -0.000002575 0.000025505 8 8 -0.000001561 0.000031906 0.000000464 9 8 -0.000029313 0.000012693 0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084948 RMS 0.000036832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058268 RMS 0.000022679 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 6 5 7 8 9 DE= -9.46D-07 DEPred=-1.09D-06 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-03 DXNew= 3.5676D-01 2.1219D-02 Trust test= 8.68D-01 RLast= 7.07D-03 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00503 0.00840 0.01409 0.02033 0.02210 Eigenvalues --- 0.04414 0.14564 0.16000 0.17269 0.22717 Eigenvalues --- 0.25000 0.25975 0.28316 0.33322 0.37230 Eigenvalues --- 0.37576 0.37640 0.44961 0.73313 0.80209 Eigenvalues --- 1.02420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.11893701D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78466 0.18176 0.03358 Iteration 1 RMS(Cart)= 0.00021666 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 6.11D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66308 0.00000 -0.00001 -0.00004 -0.00005 2.66303 R2 2.66308 0.00000 -0.00001 -0.00004 -0.00005 2.66303 R3 2.82983 -0.00003 -0.00004 -0.00002 -0.00006 2.82977 R4 2.29889 -0.00003 -0.00006 0.00003 -0.00002 2.29887 R5 2.82983 -0.00003 -0.00004 -0.00002 -0.00006 2.82977 R6 2.29889 -0.00003 -0.00006 0.00003 -0.00002 2.29887 R7 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06076 R8 2.54856 0.00006 -0.00002 0.00010 0.00008 2.54864 R9 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06076 A1 1.87624 0.00006 0.00002 0.00017 0.00019 1.87643 A2 1.88973 -0.00004 -0.00002 -0.00011 -0.00013 1.88960 A3 2.04262 0.00004 0.00020 -0.00008 0.00013 2.04275 A4 2.35084 0.00000 -0.00018 0.00018 0.00000 2.35084 A5 1.88973 -0.00004 -0.00002 -0.00011 -0.00013 1.88960 A6 2.04262 0.00004 0.00020 -0.00008 0.00013 2.04275 A7 2.35084 0.00000 -0.00018 0.00018 0.00000 2.35084 A8 2.12295 0.00001 -0.00001 0.00010 0.00009 2.12305 A9 1.88454 0.00001 0.00001 0.00002 0.00003 1.88458 A10 2.27569 -0.00002 0.00000 -0.00012 -0.00013 2.27556 A11 1.88454 0.00001 0.00001 0.00002 0.00003 1.88458 A12 2.12295 0.00001 -0.00001 0.00010 0.00009 2.12305 A13 2.27569 -0.00002 0.00000 -0.00012 -0.00013 2.27556 D1 -0.00017 0.00001 0.00016 0.00007 0.00023 0.00006 D2 3.14136 0.00001 0.00011 0.00020 0.00032 -3.14150 D3 0.00017 -0.00001 -0.00016 -0.00007 -0.00023 -0.00006 D4 -3.14136 -0.00001 -0.00011 -0.00020 -0.00032 3.14150 D5 3.14105 0.00001 0.00034 0.00026 0.00060 -3.14154 D6 0.00011 0.00000 -0.00010 -0.00004 -0.00014 -0.00003 D7 -0.00047 0.00001 0.00040 0.00009 0.00049 0.00001 D8 -3.14141 -0.00001 -0.00004 -0.00021 -0.00026 3.14152 D9 -0.00011 0.00000 0.00010 0.00004 0.00014 0.00003 D10 -3.14105 -0.00001 -0.00034 -0.00026 -0.00060 3.14154 D11 3.14141 0.00001 0.00004 0.00021 0.00026 -3.14152 D12 0.00047 -0.00001 -0.00040 -0.00009 -0.00049 -0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14086 0.00002 0.00049 0.00034 0.00083 -3.14149 D15 -3.14086 -0.00002 -0.00049 -0.00034 -0.00083 3.14149 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000599 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-6.280521D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4092 -DE/DX = 0.0 ! ! R3 R(2,4) 1.4975 -DE/DX = 0.0 ! ! R4 R(2,8) 1.2165 -DE/DX = 0.0 ! ! R5 R(3,6) 1.4975 -DE/DX = 0.0 ! ! R6 R(3,9) 1.2165 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3486 -DE/DX = 0.0001 ! ! R9 R(6,7) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5006 -DE/DX = 0.0001 ! ! A2 A(1,2,4) 108.2733 -DE/DX = 0.0 ! ! A3 A(1,2,8) 117.0335 -DE/DX = 0.0 ! ! A4 A(4,2,8) 134.6932 -DE/DX = 0.0 ! ! A5 A(1,3,6) 108.2733 -DE/DX = 0.0 ! ! A6 A(1,3,9) 117.0335 -DE/DX = 0.0 ! ! A7 A(6,3,9) 134.6932 -DE/DX = 0.0 ! ! A8 A(2,4,5) 121.6363 -DE/DX = 0.0 ! ! A9 A(2,4,6) 107.9764 -DE/DX = 0.0 ! ! A10 A(5,4,6) 130.3873 -DE/DX = 0.0 ! ! A11 A(3,6,4) 107.9764 -DE/DX = 0.0 ! ! A12 A(3,6,7) 121.6363 -DE/DX = 0.0 ! ! A13 A(4,6,7) 130.3873 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0098 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -180.0131 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 0.0098 -DE/DX = 0.0 ! ! D4 D(2,1,3,9) 180.0131 -DE/DX = 0.0 ! ! D5 D(1,2,4,5) -180.0313 -DE/DX = 0.0 ! ! D6 D(1,2,4,6) 0.0061 -DE/DX = 0.0 ! ! D7 D(8,2,4,5) -0.0271 -DE/DX = 0.0 ! ! D8 D(8,2,4,6) 180.0103 -DE/DX = 0.0 ! ! D9 D(1,3,6,4) -0.0061 -DE/DX = 0.0 ! ! D10 D(1,3,6,7) 180.0313 -DE/DX = 0.0 ! ! D11 D(9,3,6,4) -180.0103 -DE/DX = 0.0 ! ! D12 D(9,3,6,7) 0.0271 -DE/DX = 0.0 ! ! D13 D(2,4,6,3) 0.0 -DE/DX = 0.0 ! ! D14 D(2,4,6,7) -180.0418 -DE/DX = 0.0 ! ! D15 D(5,4,6,3) 180.0418 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.226432 1.124075 0.028968 2 6 0 -0.182237 1.162125 0.015850 3 6 0 1.686547 2.455943 0.009215 4 6 0 -0.612960 2.596029 -0.013351 5 1 0 -1.666662 2.876574 -0.028135 6 6 0 0.495866 3.363703 -0.017288 7 1 0 0.604064 4.448667 -0.036198 8 8 0 -0.764365 0.094013 0.029562 9 8 0 2.891255 2.624912 0.016582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409244 0.000000 3 C 1.409244 2.272963 0.000000 4 C 2.356226 1.497483 2.303881 0.000000 5 H 3.382973 2.268212 3.379695 1.090510 0.000000 6 C 2.356226 2.303881 1.497483 1.348641 2.216740 7 H 3.382973 3.379695 2.268212 2.216740 2.761836 8 O 2.241495 1.216521 3.403835 2.506960 2.925767 9 O 2.241495 3.403835 1.216521 3.504461 4.565078 6 7 8 9 6 C 0.000000 7 H 1.090510 0.000000 8 O 3.504461 4.565078 0.000000 9 O 2.506960 2.925767 4.446253 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000464 -0.957002 0.000000 2 6 0 -0.000086 -0.123709 -1.136482 3 6 0 -0.000086 -0.123709 1.136482 4 6 0 0.000317 1.300672 -0.674321 5 1 0 0.001158 2.131293 -1.380918 6 6 0 0.000317 1.300672 0.674321 7 1 0 0.001158 2.131293 1.380918 8 8 0 -0.000086 -0.670634 -2.223127 9 8 0 -0.000086 -0.670634 2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988171 2.4790739 1.7868141 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.56144 -1.46441 -1.39465 -1.28151 -0.99102 Alpha occ. eigenvalues -- -0.85098 -0.84154 -0.69441 -0.65604 -0.65400 Alpha occ. eigenvalues -- -0.61331 -0.57424 -0.56927 -0.56431 -0.47707 Alpha occ. eigenvalues -- -0.45213 -0.44338 -0.44187 Alpha virt. eigenvalues -- -0.05949 0.03455 0.03504 0.04415 0.06284 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12557 0.13332 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21026 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 3.687737 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687737 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153072 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153072 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 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.809167 0.000000 0.000000 8 O 0.000000 6.223933 0.000000 9 O 0.000000 0.000000 6.223933 Mulliken charges: 1 1 O -0.252183 2 C 0.312263 3 C 0.312263 4 C -0.153072 5 H 0.190833 6 C -0.153072 7 H 0.190833 8 O -0.223933 9 O -0.223933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252183 2 C 0.312263 3 C 0.312263 4 C 0.037761 6 C 0.037761 8 O -0.223933 9 O -0.223933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= 4.5778 Z= 0.0000 Tot= 4.5778 N-N= 1.770211406205D+02 E-N=-3.014766396172D+02 KE=-2.375808719528D+01 Symmetry A' KE=-1.466707069213D+01 Symmetry A" KE=-9.091016503151D+00 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RAM1|ZDO|C4H2O3|DSB113|09-Mar-2016 |0||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Re quired||0,1|O,1.2264320821,1.1240750239,0.0289679766|C,-0.1822368835,1 .162125433,0.0158502908|C,1.6865474928,2.4559428025,0.0092147215|C,-0. 6129596909,2.59602906,-0.0133507662|H,-1.6666615876,2.8765737024,-0.02 81348901|C,0.4958658059,3.3637033331,-0.0172879183|H,0.6040640134,4.44 86674449,-0.0361976485|O,-0.7643646295,0.0940131984,0.0295621176|O,2.8 912547815,2.6249118673,0.0165819601||Version=EM64W-G09RevD.01|State=1- A'|HF=-0.1218242|RMSD=4.840e-009|RMSF=3.683e-005|Dipole=-1.025072,1.48 04273,-0.0355726|PG=CS [SG(O1),X(C4H2O2)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 09 23:16:49 2016.