Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10668. 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 07-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_maleic_anhydride_A M1_2.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; ------------------------------------ Optimisation of maelic anhydride AM1 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.04718 -1.43343 0.46857 C -0.99215 -2.48195 0.09841 H -3.09058 -1.61072 0.62601 C -1.42058 -0.26392 0.57283 C 0.06163 -0.51514 0.27374 H -1.86631 0.67429 0.82971 O 0.28545 -1.86651 -0.19813 O -1.20778 -3.72114 0.05988 O 0.96981 0.34318 0.4222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3309 estimate D2E/DX2 ! ! R4 R(2,7) 1.4488 estimate D2E/DX2 ! ! R5 R(2,8) 1.2584 estimate D2E/DX2 ! ! R6 R(4,5) 1.5328 estimate D2E/DX2 ! ! R7 R(4,6) 1.07 estimate D2E/DX2 ! ! R8 R(5,7) 1.4488 estimate D2E/DX2 ! ! R9 R(5,9) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3972 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.2152 estimate D2E/DX2 ! ! A3 A(3,1,4) 126.3835 estimate D2E/DX2 ! ! A4 A(1,2,7) 111.4582 estimate D2E/DX2 ! ! A5 A(1,2,8) 124.2679 estimate D2E/DX2 ! ! A6 A(7,2,8) 124.2738 estimate D2E/DX2 ! ! A7 A(1,4,5) 107.2152 estimate D2E/DX2 ! ! A8 A(1,4,6) 126.3835 estimate D2E/DX2 ! ! A9 A(5,4,6) 126.3972 estimate D2E/DX2 ! ! A10 A(4,5,7) 111.4582 estimate D2E/DX2 ! ! A11 A(4,5,9) 124.2679 estimate D2E/DX2 ! ! A12 A(7,5,9) 124.2738 estimate D2E/DX2 ! ! A13 A(2,7,5) 101.1473 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 172.8804 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -7.2674 estimate D2E/DX2 ! ! D3 D(4,1,2,7) -7.8256 estimate D2E/DX2 ! ! D4 D(4,1,2,8) 172.0267 estimate D2E/DX2 ! ! D5 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,4,6) -179.2941 estimate D2E/DX2 ! ! D7 D(3,1,4,5) 179.2941 estimate D2E/DX2 ! ! D8 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,7,5) 11.8171 estimate D2E/DX2 ! ! D10 D(8,2,7,5) -168.0351 estimate D2E/DX2 ! ! D11 D(1,4,5,7) 7.8256 estimate D2E/DX2 ! ! D12 D(1,4,5,9) -172.0267 estimate D2E/DX2 ! ! D13 D(6,4,5,7) -172.8804 estimate D2E/DX2 ! ! D14 D(6,4,5,9) 7.2674 estimate D2E/DX2 ! ! D15 D(4,5,7,2) -11.8171 estimate D2E/DX2 ! ! D16 D(9,5,7,2) 168.0351 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 -2.047183 -1.433430 0.468573 2 6 0 -0.992155 -2.481947 0.098413 3 1 0 -3.090582 -1.610719 0.626009 4 6 0 -1.420577 -0.263916 0.572830 5 6 0 0.061625 -0.515143 0.273745 6 1 0 -1.866312 0.674292 0.829708 7 8 0 0.285446 -1.866513 -0.198128 8 8 0 -1.207781 -3.721137 0.059882 9 8 0 0.969813 0.343184 0.422199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532805 0.000000 3 H 1.070000 2.332551 0.000000 4 C 1.330890 2.308307 2.146072 0.000000 5 C 2.308307 2.238193 3.355710 1.532805 0.000000 6 H 2.146072 3.355710 2.600309 1.070000 2.332551 7 O 2.464388 1.448778 3.484566 2.464388 1.448778 8 O 2.470876 1.258400 2.884320 3.501539 3.454783 9 O 3.501539 3.454783 4.510664 2.470876 1.258400 6 7 8 9 6 H 0.000000 7 O 3.484566 0.000000 8 O 4.510664 2.394979 0.000000 9 O 2.884320 2.394979 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 6 0 0.447826 1.202450 0.665445 2 6 0 -0.081530 -0.162641 1.119097 3 1 0 0.769141 2.001700 1.300154 4 6 0 0.447826 1.202450 -0.665445 5 6 0 -0.081530 -0.162641 -1.119097 6 1 0 0.769141 2.001700 -1.300154 7 8 0 -0.578670 -0.936871 0.000000 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 174.8926020972 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) = -0.940299853697E-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 C 4.152911 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 H 0.000000 0.000000 0.809404 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152911 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.701945 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809404 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 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 O 6.193107 0.000000 0.000000 8 O 0.000000 6.239187 0.000000 9 O 0.000000 0.000000 6.239187 Mulliken charges: 1 1 C -0.152911 2 C 0.298055 3 H 0.190596 4 C -0.152911 5 C 0.298055 6 H 0.190596 7 O -0.193107 8 O -0.239187 9 O -0.239187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037685 2 C 0.298055 4 C 0.037685 5 C 0.298055 7 O -0.193107 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= 1.748926020972D+02 E-N=-2.976708505436D+02 KE=-2.353655285977D+01 Symmetry A' KE=-1.458147197581D+01 Symmetry A" KE=-8.955080883957D+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 6 0.032109935 -0.019881797 -0.008990681 2 6 -0.026961290 -0.062536916 -0.005736295 3 1 -0.012796560 -0.013095087 -0.000132865 4 6 0.034988925 -0.014508371 -0.008511664 5 6 0.037161433 0.057143490 0.004932695 6 1 0.003722064 0.017735725 0.002615568 7 8 -0.054256769 0.025779008 0.036915362 8 8 0.034425791 0.081970096 -0.003656159 9 8 -0.048393529 -0.072606149 -0.017435962 ------------------------------------------------------------------- Cartesian Forces: Max 0.081970096 RMS 0.035398522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086505670 RMS 0.026248005 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=-4.97796053D-02 EMin= 5.49489475D-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)= 0.06465090 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 1.72D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89658 -0.02986 0.00000 -0.07588 -0.07601 2.82057 R2 2.02201 0.01463 0.00000 0.03082 0.03082 2.05282 R3 2.51502 0.02770 0.00000 0.04168 0.04125 2.55627 R4 2.73779 -0.04305 0.00000 -0.09207 -0.09173 2.64607 R5 2.37803 -0.08651 0.00000 -0.09029 -0.09029 2.28774 R6 2.89658 -0.02986 0.00000 -0.07588 -0.07601 2.82057 R7 2.02201 0.01463 0.00000 0.03082 0.03082 2.05282 R8 2.73779 -0.04305 0.00000 -0.09207 -0.09173 2.64607 R9 2.37803 -0.08651 0.00000 -0.09029 -0.09029 2.28774 A1 2.20605 -0.00929 0.00000 -0.04776 -0.04726 2.15878 A2 1.87126 -0.00370 0.00000 0.00122 0.00014 1.87140 A3 2.20581 0.01301 0.00000 0.04671 0.04720 2.25301 A4 1.94531 -0.01193 0.00000 -0.03626 -0.03659 1.90872 A5 2.16888 0.03073 0.00000 0.09155 0.09144 2.26032 A6 2.16899 -0.01881 0.00000 -0.05537 -0.05536 2.11363 A7 1.87126 -0.00370 0.00000 0.00122 0.00014 1.87140 A8 2.20581 0.01301 0.00000 0.04671 0.04720 2.25301 A9 2.20605 -0.00929 0.00000 -0.04776 -0.04726 2.15878 A10 1.94531 -0.01193 0.00000 -0.03626 -0.03659 1.90872 A11 2.16888 0.03073 0.00000 0.09155 0.09144 2.26032 A12 2.16899 -0.01881 0.00000 -0.05537 -0.05536 2.11363 A13 1.76535 0.03224 0.00000 0.08384 0.08475 1.85010 D1 3.01733 0.00213 0.00000 0.02508 0.02501 3.04235 D2 -0.12684 -0.00031 0.00000 -0.00667 -0.00713 -0.13397 D3 -0.13658 0.00429 0.00000 0.04005 0.03854 -0.09805 D4 3.00243 0.00185 0.00000 0.00830 0.00639 3.00882 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.12927 -0.00196 0.00000 -0.01411 -0.01361 3.14031 D7 3.12927 0.00196 0.00000 0.01411 0.01361 -3.14031 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.20625 -0.00219 0.00000 -0.05038 -0.05025 0.15600 D10 -2.93277 0.00016 0.00000 -0.01889 -0.02153 -2.95430 D11 0.13658 -0.00429 0.00000 -0.04005 -0.03854 0.09805 D12 -3.00243 -0.00185 0.00000 -0.00830 -0.00639 -3.00882 D13 -3.01733 -0.00213 0.00000 -0.02508 -0.02501 -3.04235 D14 0.12684 0.00031 0.00000 0.00667 0.00713 0.13397 D15 -0.20625 0.00219 0.00000 0.05038 0.05025 -0.15600 D16 2.93277 -0.00016 0.00000 0.01889 0.02153 2.95430 Item Value Threshold Converged? Maximum Force 0.086506 0.000450 NO RMS Force 0.026248 0.000300 NO Maximum Displacement 0.175630 0.001800 NO RMS Displacement 0.065136 0.001200 NO Predicted change in Energy=-2.708642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047240 -1.446001 0.470615 2 6 0 -1.020946 -2.466196 0.104926 3 1 0 -3.099938 -1.674001 0.611711 4 6 0 -1.410357 -0.257306 0.576582 5 6 0 0.032085 -0.500791 0.280134 6 1 0 -1.818102 0.718452 0.824987 7 8 0 0.204620 -1.829619 -0.126207 8 8 0 -1.124144 -3.670110 0.030501 9 8 0 0.976316 0.250245 0.379984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492583 0.000000 3 H 1.086308 2.281800 0.000000 4 C 1.352718 2.292007 2.205208 0.000000 5 C 2.292007 2.236602 3.360942 1.492583 0.000000 6 H 2.205208 3.360942 2.722576 1.086308 2.281800 7 O 2.360981 1.400238 3.389520 2.360981 1.400238 8 O 2.447952 1.210619 2.868104 3.468048 3.382863 9 O 3.468048 3.382863 4.513564 2.447952 1.210619 6 7 8 9 6 H 0.000000 7 O 3.389520 0.000000 8 O 4.513564 2.275429 0.000000 9 O 2.868104 2.275429 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 6 0 0.311440 1.235131 0.676359 2 6 0 -0.057533 -0.141949 1.118301 3 1 0 0.528613 2.049854 1.361288 4 6 0 0.311440 1.235131 -0.676359 5 6 0 -0.057533 -0.141949 -1.118301 6 1 0 0.528613 2.049854 -1.361288 7 8 0 -0.397947 -0.912784 0.000000 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 177.3739109128 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_maleic_anhydride_AM1_2.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) = -0.117599020585 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 6 0.001953127 0.015467404 0.001958025 2 6 -0.018287912 -0.000271578 0.001872551 3 1 -0.001881752 -0.003456452 0.000070918 4 6 -0.011855818 -0.010305989 -0.000339562 5 6 -0.010093601 0.015022509 0.003235952 6 1 0.001807335 0.003428961 0.000684723 7 8 0.009060293 -0.005109071 0.002857350 8 8 0.009939214 -0.016178671 -0.005953638 9 8 0.019359114 0.001402889 -0.004386319 ------------------------------------------------------------------- Cartesian Forces: Max 0.019359114 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 0.016660863 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=-7.05939186D-03 EMin= 5.18465504D-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 6.77D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82057 0.00920 -0.00139 0.02412 0.02284 2.84341 R2 2.05282 0.00256 0.00056 0.00947 0.01004 2.06286 R3 2.55627 0.00183 0.00076 0.00582 0.00694 2.56321 R4 2.64607 0.00746 -0.00168 0.01246 0.01048 2.65655 R5 2.28774 0.01561 -0.00165 0.01138 0.00973 2.29747 R6 2.82057 0.00920 -0.00139 0.02412 0.02284 2.84341 R7 2.05282 0.00256 0.00056 0.00947 0.01004 2.06286 R8 2.64607 0.00746 -0.00168 0.01246 0.01048 2.65655 R9 2.28774 0.01561 -0.00165 0.01138 0.00973 2.29747 A1 2.15878 -0.00437 -0.00087 -0.02818 -0.02841 2.13037 A2 1.87140 0.00265 0.00000 0.01208 0.01065 1.88205 A3 2.25301 0.00172 0.00086 0.01608 0.01759 2.27060 A4 1.90872 -0.00548 -0.00067 -0.02038 -0.02308 1.88564 A5 2.26032 0.01666 0.00167 0.07099 0.07366 2.33398 A6 2.11363 -0.01119 -0.00101 -0.05067 -0.05063 2.06300 A7 1.87140 0.00265 0.00000 0.01208 0.01065 1.88205 A8 2.25301 0.00172 0.00086 0.01608 0.01759 2.27060 A9 2.15878 -0.00437 -0.00087 -0.02818 -0.02841 2.13037 A10 1.90872 -0.00548 -0.00067 -0.02038 -0.02308 1.88564 A11 2.26032 0.01666 0.00167 0.07099 0.07366 2.33398 A12 2.11363 -0.01119 -0.00101 -0.05067 -0.05063 2.06300 A13 1.85010 0.00605 0.00155 0.04100 0.03897 1.88907 D1 3.04235 0.00091 0.00046 0.06633 0.06638 3.10872 D2 -0.13397 0.00045 -0.00013 0.06312 0.06296 -0.07102 D3 -0.09805 0.00155 0.00071 0.08397 0.08331 -0.01474 D4 3.00882 0.00109 0.00012 0.08076 0.07989 3.08870 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14031 -0.00069 -0.00025 -0.01895 -0.01880 3.12151 D7 -3.14031 0.00069 0.00025 0.01895 0.01880 -3.12151 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.15600 -0.00197 -0.00092 -0.13058 -0.13206 0.02394 D10 -2.95430 -0.00220 -0.00039 -0.13047 -0.13207 -3.08637 D11 0.09805 -0.00155 -0.00071 -0.08397 -0.08331 0.01474 D12 -3.00882 -0.00109 -0.00012 -0.08076 -0.07989 -3.08870 D13 -3.04235 -0.00091 -0.00046 -0.06633 -0.06638 -3.10872 D14 0.13397 -0.00045 0.00013 -0.06312 -0.06296 0.07102 D15 -0.15600 0.00197 0.00092 0.13058 0.13206 -0.02394 D16 2.95430 0.00220 0.00039 0.13047 0.13207 3.08637 Item Value Threshold Converged? Maximum Force 0.016661 0.000450 NO RMS Force 0.006829 0.000300 NO Maximum Displacement 0.220066 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 6 0 -2.063752 -1.440543 0.485184 2 6 0 -1.041089 -2.479702 0.113246 3 1 0 -3.120184 -1.685705 0.609608 4 6 0 -1.425140 -0.248620 0.591439 5 6 0 0.031434 -0.477917 0.291696 6 1 0 -1.819533 0.741866 0.826015 7 8 0 0.204670 -1.840027 -0.009753 8 8 0 -1.087703 -3.683297 -0.051912 9 8 0 1.013592 0.238617 0.297710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504669 0.000000 3 H 1.091620 2.280230 0.000000 4 C 1.356391 2.313848 2.222323 0.000000 5 C 2.313848 2.278002 3.390062 1.504669 0.000000 6 H 2.222323 3.390062 2.762539 1.091620 2.280230 7 O 2.355905 1.405784 3.385570 2.355905 1.405784 8 O 2.504214 1.215768 2.925571 3.510665 3.412477 9 O 3.510665 3.412477 4.570383 2.504214 1.215768 6 7 8 9 6 H 0.000000 7 O 3.385570 0.000000 8 O 4.570383 2.251588 0.000000 9 O 2.925571 2.251588 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 6 0 0.102184 1.295751 0.678196 2 6 0 -0.022547 -0.131179 1.139001 3 1 0 0.158178 2.128929 1.381270 4 6 0 0.102184 1.295751 -0.678196 5 6 0 -0.022547 -0.131179 -1.139001 6 1 0 0.158178 2.128929 -1.381270 7 8 0 -0.113905 -0.950055 0.000000 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 176.8608583968 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_maleic_anhydride_AM1_2.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) = -0.121340470689 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 6 0.007609248 0.007797791 -0.002104161 2 6 -0.007866616 0.006425445 0.005703162 3 1 0.001640481 -0.000338502 0.000558118 4 6 -0.002061346 -0.010251671 -0.003713193 5 6 -0.010116521 0.002226161 0.005328814 6 1 0.001152121 -0.001249990 0.000476863 7 8 0.005691825 -0.002874734 -0.001961380 8 8 0.002369332 -0.000132012 -0.002078568 9 8 0.001581477 -0.001602487 -0.002209654 ------------------------------------------------------------------- Cartesian Forces: Max 0.010251671 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=-1.80915871D-03 EMin= 4.51484493D-03 Quartic linear search produced a step of 0.07584. Iteration 1 RMS(Cart)= 0.04577962 RMS(Int)= 0.00452116 Iteration 2 RMS(Cart)= 0.00358060 RMS(Int)= 0.00250491 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 9.28D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84341 -0.00502 0.00173 -0.01865 -0.01703 2.82638 R2 2.06286 -0.00145 0.00076 -0.00126 -0.00050 2.06236 R3 2.56321 -0.01143 0.00053 -0.01849 -0.01833 2.54487 R4 2.65655 -0.00014 0.00079 -0.00173 -0.00063 2.65591 R5 2.29747 0.00032 0.00074 -0.00216 -0.00142 2.29605 R6 2.84341 -0.00502 0.00173 -0.01865 -0.01703 2.82638 R7 2.06286 -0.00145 0.00076 -0.00126 -0.00050 2.06236 R8 2.65655 -0.00014 0.00079 -0.00173 -0.00063 2.65591 R9 2.29747 0.00032 0.00074 -0.00216 -0.00142 2.29605 A1 2.13037 -0.00107 -0.00216 -0.00967 -0.01240 2.11797 A2 1.88205 0.00106 0.00081 0.00169 0.00351 1.88555 A3 2.27060 0.00002 0.00133 0.00831 0.00906 2.27966 A4 1.88564 0.00169 -0.00175 0.00337 -0.00167 1.88397 A5 2.33398 0.00233 0.00559 0.02709 0.02632 2.36030 A6 2.06300 -0.00398 -0.00384 -0.02449 -0.03391 2.02909 A7 1.88205 0.00106 0.00081 0.00169 0.00351 1.88555 A8 2.27060 0.00002 0.00133 0.00831 0.00906 2.27966 A9 2.13037 -0.00107 -0.00216 -0.00967 -0.01240 2.11797 A10 1.88564 0.00169 -0.00175 0.00337 -0.00167 1.88397 A11 2.33398 0.00233 0.00559 0.02709 0.02632 2.36030 A12 2.06300 -0.00398 -0.00384 -0.02449 -0.03391 2.02909 A13 1.88907 -0.00550 0.00296 -0.01155 -0.00569 1.88338 D1 3.10872 -0.00003 0.00503 -0.01465 -0.00956 3.09916 D2 -0.07102 0.00118 0.00477 0.18511 0.19081 0.11979 D3 -0.01474 -0.00034 0.00632 -0.03175 -0.02440 -0.03914 D4 3.08870 0.00087 0.00606 0.16801 0.17597 -3.01851 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.12151 0.00033 -0.00143 0.01868 0.01639 3.13789 D7 -3.12151 -0.00033 0.00143 -0.01868 -0.01639 -3.13789 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02394 0.00045 -0.01002 0.05137 0.03934 0.06328 D10 -3.08637 -0.00068 -0.01002 -0.11361 -0.11910 3.07771 D11 0.01474 0.00034 -0.00632 0.03175 0.02440 0.03914 D12 -3.08870 -0.00087 -0.00606 -0.16801 -0.17597 3.01851 D13 -3.10872 0.00003 -0.00503 0.01465 0.00956 -3.09916 D14 0.07102 -0.00118 -0.00477 -0.18511 -0.19081 -0.11979 D15 -0.02394 -0.00045 0.01002 -0.05137 -0.03934 -0.06328 D16 3.08637 0.00068 0.01002 0.11361 0.11910 -3.07771 Item Value Threshold Converged? Maximum Force 0.011434 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.148606 0.001800 NO RMS Displacement 0.046211 0.001200 NO Predicted change in Energy=-1.057220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062642 -1.436106 0.490660 2 6 0 -1.041890 -2.481408 0.170664 3 1 0 -3.119159 -1.688017 0.597286 4 6 0 -1.428598 -0.252708 0.596155 5 6 0 0.028164 -0.484230 0.348703 6 1 0 -1.816140 0.743972 0.814088 7 8 0 0.204700 -1.844828 0.043918 8 8 0 -1.076987 -3.658797 -0.127313 9 8 0 1.004846 0.226793 0.219071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495657 0.000000 3 H 1.091355 2.264183 0.000000 4 C 1.346689 2.301672 2.217681 0.000000 5 C 2.301672 2.272759 3.378837 1.495657 0.000000 6 H 2.217681 3.378837 2.767568 1.091355 2.264183 7 O 2.346800 1.405448 3.373254 2.346800 1.405448 8 O 2.508737 1.215016 2.929076 3.499782 3.394970 9 O 3.499782 3.394970 4.562561 2.508737 1.215016 6 7 8 9 6 H 0.000000 7 O 3.373254 0.000000 8 O 4.562561 2.227672 0.000000 9 O 2.929076 2.227672 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 6 0 -0.199602 1.286543 0.673345 2 6 0 0.063775 -0.111034 1.136380 3 1 0 -0.356037 2.100091 1.383784 4 6 0 -0.199602 1.286543 -0.673345 5 6 0 0.063775 -0.111034 -1.136380 6 1 0 -0.356037 2.100091 -1.383784 7 8 0 0.165200 -0.931789 0.000000 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 177.2498365693 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_maleic_anhydride_AM1_2.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) = -0.120161190570 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 6 -0.003674637 -0.003198904 0.005344396 2 6 -0.002209135 0.004087384 -0.013527947 3 1 0.000240617 0.000674755 -0.000313436 4 6 0.000207199 0.004046262 0.005990272 5 6 -0.003614000 0.001465306 -0.013761694 6 1 -0.000401269 -0.000523277 -0.000420236 7 8 0.007081452 -0.004407035 0.006875418 8 8 -0.001488266 -0.006061490 0.004461844 9 8 0.003858039 0.003917000 0.005351383 ------------------------------------------------------------------- Cartesian Forces: Max 0.013761694 RMS 0.005268966 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 0.002726510 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)= 0.03218863 RMS(Int)= 0.00202287 Iteration 2 RMS(Cart)= 0.00170786 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 1.35D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82638 0.00262 0.01188 0.00000 0.01191 2.83829 R2 2.06236 -0.00042 0.00035 0.00000 0.00035 2.06271 R3 2.54487 0.00312 0.01279 0.00000 0.01287 2.55775 R4 2.65591 0.00547 0.00044 0.00000 0.00038 2.65629 R5 2.29605 0.00482 0.00099 0.00000 0.00099 2.29704 R6 2.82638 0.00262 0.01188 0.00000 0.01191 2.83829 R7 2.06236 -0.00042 0.00035 0.00000 0.00035 2.06271 R8 2.65591 0.00547 0.00044 0.00000 0.00038 2.65629 R9 2.29605 0.00482 0.00099 0.00000 0.00099 2.29704 A1 2.11797 0.00039 0.00865 0.00000 0.00878 2.12675 A2 1.88555 0.00032 -0.00245 0.00000 -0.00268 1.88287 A3 2.27966 -0.00071 -0.00632 0.00000 -0.00619 2.27347 A4 1.88397 0.00060 0.00117 0.00000 0.00183 1.88580 A5 2.36030 -0.00189 -0.01836 0.00000 -0.01709 2.34321 A6 2.02909 0.00209 0.02366 0.00000 0.02490 2.05399 A7 1.88555 0.00032 -0.00245 0.00000 -0.00268 1.88287 A8 2.27966 -0.00071 -0.00632 0.00000 -0.00619 2.27347 A9 2.11797 0.00039 0.00865 0.00000 0.00878 2.12675 A10 1.88397 0.00060 0.00117 0.00000 0.00183 1.88580 A11 2.36030 -0.00189 -0.01836 0.00000 -0.01709 2.34321 A12 2.02909 0.00209 0.02366 0.00000 0.02490 2.05399 A13 1.88338 -0.00154 0.00397 0.00000 0.00329 1.88667 D1 3.09916 0.00282 0.00667 0.00000 0.00670 3.10585 D2 0.11979 -0.00397 -0.13312 0.00000 -0.13337 -0.01358 D3 -0.03914 0.00244 0.01703 0.00000 0.01682 -0.02233 D4 -3.01851 -0.00435 -0.12276 0.00000 -0.12325 3.14143 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13789 0.00043 -0.01143 0.00000 -0.01123 3.12666 D7 -3.13789 -0.00043 0.01143 0.00000 0.01123 -3.12666 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.06328 -0.00403 -0.02745 0.00000 -0.02709 0.03619 D10 3.07771 0.00090 0.08309 0.00000 0.08216 -3.12332 D11 0.03914 -0.00244 -0.01703 0.00000 -0.01682 0.02233 D12 3.01851 0.00435 0.12276 0.00000 0.12325 -3.14143 D13 -3.09916 -0.00282 -0.00667 0.00000 -0.00670 -3.10585 D14 -0.11979 0.00397 0.13312 0.00000 0.13337 0.01358 D15 -0.06328 0.00403 0.02745 0.00000 0.02709 -0.03619 D16 -3.07771 -0.00090 -0.08309 0.00000 -0.08216 3.12332 Item Value Threshold Converged? Maximum Force 0.005473 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.103376 0.001800 NO RMS Displacement 0.032224 0.001200 NO Predicted change in Energy=-2.690882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063577 -1.439141 0.486853 2 6 0 -1.041011 -2.480063 0.130881 3 1 0 -3.120043 -1.686473 0.605878 4 6 0 -1.426326 -0.249758 0.592881 5 6 0 0.030475 -0.480213 0.309159 6 1 0 -1.818544 0.742680 0.822426 7 8 0 0.205146 -1.841731 0.006499 8 8 0 -1.085379 -3.677199 -0.075120 9 8 0 1.011551 0.236569 0.273775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501958 0.000000 3 H 1.091540 2.275474 0.000000 4 C 1.353501 2.310016 2.221035 0.000000 5 C 2.310016 2.275800 3.386572 1.501958 0.000000 6 H 2.221035 3.386572 2.764341 1.091540 2.275474 7 O 2.353704 1.405647 3.382342 2.353704 1.405647 8 O 2.506310 1.215540 2.926876 3.508536 3.407861 9 O 3.508536 3.407861 4.569295 2.506310 1.215540 6 7 8 9 6 H 0.000000 7 O 3.382342 0.000000 8 O 4.569295 2.245230 0.000000 9 O 2.926876 2.245230 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 6 0 0.005572 1.300615 0.676750 2 6 0 0.005191 -0.128797 1.137900 3 1 0 -0.006642 2.133497 1.382170 4 6 0 0.005572 1.300615 -0.676750 5 6 0 0.005191 -0.128797 -1.137900 6 1 0 -0.006642 2.133497 -1.382170 7 8 0 -0.024864 -0.953494 0.000000 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 176.9624375896 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_maleic_anhydride_AM1_2.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) = -0.121614554661 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 6 0.004471745 0.004484724 0.000202537 2 6 -0.006392144 0.005368300 -0.000324450 3 1 0.001226911 -0.000029782 0.000292786 4 6 -0.001236606 -0.006169499 -0.000747241 5 6 -0.007976373 0.002411452 -0.000588040 6 1 0.000686022 -0.001039313 0.000202791 7 8 0.005876209 -0.003210742 0.000699638 8 8 0.001338562 -0.001530127 0.000075491 9 8 0.002005673 -0.000285012 0.000186488 ------------------------------------------------------------------- Cartesian Forces: Max 0.007976373 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 0.007115314 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=-9.82885544D-04 EMin= 5.07027641D-03 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.02271166 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 1.84D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83829 -0.00286 0.00000 -0.02308 -0.02303 2.81526 R2 2.06271 -0.00115 0.00000 -0.00480 -0.00480 2.05792 R3 2.55775 -0.00712 0.00000 -0.02648 -0.02629 2.53145 R4 2.65629 0.00144 0.00000 0.00439 0.00424 2.66053 R5 2.29704 0.00145 0.00000 0.00113 0.00113 2.29817 R6 2.83829 -0.00286 0.00000 -0.02308 -0.02303 2.81526 R7 2.06271 -0.00115 0.00000 -0.00480 -0.00480 2.05792 R8 2.65629 0.00144 0.00000 0.00439 0.00424 2.66053 R9 2.29704 0.00145 0.00000 0.00113 0.00113 2.29817 A1 2.12675 -0.00065 0.00000 -0.00703 -0.00703 2.11971 A2 1.88287 0.00086 0.00000 0.00268 0.00220 1.88507 A3 2.27347 -0.00021 0.00000 0.00478 0.00478 2.27825 A4 1.88580 0.00126 0.00000 0.00982 0.00873 1.89453 A5 2.34321 0.00090 0.00000 0.01522 0.01508 2.35829 A6 2.05399 -0.00214 0.00000 -0.02403 -0.02415 2.02984 A7 1.88287 0.00086 0.00000 0.00268 0.00220 1.88507 A8 2.27347 -0.00021 0.00000 0.00478 0.00478 2.27825 A9 2.12675 -0.00065 0.00000 -0.00703 -0.00703 2.11971 A10 1.88580 0.00126 0.00000 0.00982 0.00873 1.89453 A11 2.34321 0.00090 0.00000 0.01522 0.01508 2.35829 A12 2.05399 -0.00214 0.00000 -0.02403 -0.02415 2.02984 A13 1.88667 -0.00420 0.00000 -0.02134 -0.02257 1.86410 D1 3.10585 0.00082 0.00000 0.08350 0.08373 -3.09360 D2 -0.01358 -0.00034 -0.00003 0.02417 0.02390 0.01033 D3 -0.02233 0.00054 0.00000 0.05310 0.05358 0.03125 D4 3.14143 -0.00062 -0.00002 -0.00623 -0.00625 3.13518 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.12666 0.00032 0.00000 0.03371 0.03372 -3.12280 D7 -3.12666 -0.00032 0.00000 -0.03371 -0.03372 3.12280 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.03619 -0.00099 -0.00001 -0.08668 -0.08606 -0.04986 D10 -3.12332 -0.00001 0.00002 -0.03820 -0.03849 3.12138 D11 0.02233 -0.00054 0.00000 -0.05310 -0.05358 -0.03125 D12 -3.14143 0.00062 0.00002 0.00623 0.00625 -3.13518 D13 -3.10585 -0.00082 0.00000 -0.08350 -0.08373 3.09360 D14 0.01358 0.00034 0.00003 -0.02417 -0.02390 -0.01033 D15 -0.03619 0.00099 0.00001 0.08668 0.08606 0.04986 D16 3.12332 0.00001 -0.00002 0.03820 0.03849 -3.12138 Item Value Threshold Converged? Maximum Force 0.007115 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.097320 0.001800 NO RMS Displacement 0.022942 0.001200 NO Predicted change in Energy=-5.169727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061577 -1.431124 0.473702 2 6 0 -1.050076 -2.465436 0.118049 3 1 0 -3.109682 -1.688014 0.620019 4 6 0 -1.430876 -0.253967 0.578640 5 6 0 0.014272 -0.478908 0.295139 6 1 0 -1.812544 0.733000 0.835842 7 8 0 0.215720 -1.851987 0.057999 8 8 0 -1.078292 -3.663929 -0.086421 9 8 0 1.005350 0.225037 0.260263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489773 0.000000 3 H 1.089003 2.257950 0.000000 4 C 1.339588 2.290796 2.208302 0.000000 5 C 2.290796 2.260638 3.365497 1.489773 0.000000 6 H 2.208302 3.365497 2.755078 1.089003 2.257950 7 O 2.352874 1.407893 3.376545 2.352874 1.407893 8 O 2.503199 1.216138 2.920589 3.492057 3.388752 9 O 3.492057 3.388752 4.552217 2.503199 1.216138 6 7 8 9 6 H 0.000000 7 O 3.376545 0.000000 8 O 4.552217 2.231246 0.000000 9 O 2.920589 2.231246 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 6 0 -0.009057 1.298498 0.669794 2 6 0 -0.009057 -0.118308 1.130319 3 1 0 0.006497 2.126013 1.377539 4 6 0 -0.009057 1.298498 -0.669794 5 6 0 -0.009057 -0.118308 -1.130319 6 1 0 0.006497 2.126013 -1.377539 7 8 0 0.032649 -0.956641 0.000000 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 177.3291947514 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_maleic_anhydride_AM1_2.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) = -0.121312078262 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 6 -0.010190188 -0.007927856 -0.000263291 2 6 0.004343600 -0.008745862 0.001717095 3 1 -0.001829476 -0.000132429 -0.000286113 4 6 0.000906890 0.012784035 0.001583085 5 6 0.009528087 0.000930607 0.002579710 6 1 -0.000887716 0.001625298 -0.000129419 7 8 -0.001078417 0.000864314 -0.003214033 8 8 -0.001994203 -0.002681254 -0.001259367 9 8 0.001201422 0.003283148 -0.000727666 ------------------------------------------------------------------- Cartesian Forces: Max 0.012784035 RMS 0.004613859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015155356 RMS 0.003557021 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 8.99D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81526 0.00712 0.01415 0.00000 0.01414 2.82940 R2 2.05792 0.00175 0.00295 0.00000 0.00295 2.06086 R3 2.53145 0.01516 0.01616 0.00000 0.01612 2.54757 R4 2.66053 0.00501 -0.00261 0.00000 -0.00257 2.65796 R5 2.29817 0.00290 -0.00069 0.00000 -0.00069 2.29747 R6 2.81526 0.00712 0.01415 0.00000 0.01414 2.82940 R7 2.05792 0.00175 0.00295 0.00000 0.00295 2.06086 R8 2.66053 0.00501 -0.00261 0.00000 -0.00257 2.65796 R9 2.29817 0.00290 -0.00069 0.00000 -0.00069 2.29747 A1 2.11971 0.00045 0.00432 0.00000 0.00432 2.12404 A2 1.88507 -0.00049 -0.00135 0.00000 -0.00124 1.88383 A3 2.27825 0.00005 -0.00294 0.00000 -0.00294 2.27531 A4 1.89453 -0.00226 -0.00537 0.00000 -0.00511 1.88942 A5 2.35829 -0.00088 -0.00927 0.00000 -0.00924 2.34905 A6 2.02984 0.00319 0.01484 0.00000 0.01488 2.04471 A7 1.88507 -0.00049 -0.00135 0.00000 -0.00124 1.88383 A8 2.27825 0.00005 -0.00294 0.00000 -0.00294 2.27531 A9 2.11971 0.00045 0.00432 0.00000 0.00432 2.12404 A10 1.89453 -0.00226 -0.00537 0.00000 -0.00511 1.88942 A11 2.35829 -0.00088 -0.00927 0.00000 -0.00924 2.34905 A12 2.02984 0.00319 0.01484 0.00000 0.01488 2.04471 A13 1.86410 0.00559 0.01387 0.00000 0.01416 1.87827 D1 -3.09360 -0.00130 -0.05147 0.00000 -0.05152 3.13806 D2 0.01033 0.00067 -0.01469 0.00000 -0.01463 -0.00431 D3 0.03125 -0.00100 -0.03293 0.00000 -0.03305 -0.00179 D4 3.13518 0.00097 0.00384 0.00000 0.00384 3.13902 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.12280 -0.00034 -0.02073 0.00000 -0.02073 3.13966 D7 3.12280 0.00034 0.02073 0.00000 0.02073 -3.13966 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.04986 0.00140 0.05290 0.00000 0.05275 0.00289 D10 3.12138 -0.00008 0.02366 0.00000 0.02373 -3.13808 D11 -0.03125 0.00100 0.03293 0.00000 0.03305 0.00179 D12 -3.13518 -0.00097 -0.00384 0.00000 -0.00384 -3.13902 D13 3.09360 0.00130 0.05147 0.00000 0.05152 -3.13806 D14 -0.01033 -0.00067 0.01469 0.00000 0.01463 0.00431 D15 0.04986 -0.00140 -0.05290 0.00000 -0.05275 -0.00289 D16 -3.12138 0.00008 -0.02366 0.00000 -0.02373 3.13808 Item Value Threshold Converged? Maximum Force 0.015155 0.000450 NO RMS Force 0.003557 0.000300 NO Maximum Displacement 0.060211 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 6 0 -2.062787 -1.436048 0.481767 2 6 0 -1.044611 -2.474547 0.125942 3 1 0 -3.116137 -1.687016 0.611361 4 6 0 -1.428070 -0.251395 0.587373 5 6 0 0.024271 -0.479556 0.303787 6 1 0 -1.816325 0.738989 0.827628 7 8 0 0.209645 -1.845892 0.026136 8 8 0 -1.082857 -3.672237 -0.079421 9 8 0 1.009167 0.232374 0.268658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497256 0.000000 3 H 1.090562 2.268713 0.000000 4 C 1.348117 2.302687 2.216112 0.000000 5 C 2.302687 2.270270 3.378568 1.497256 0.000000 6 H 2.216112 3.378568 2.760758 1.090562 2.268713 7 O 2.353619 1.406531 3.380615 2.353619 1.406531 8 O 2.505142 1.215771 2.924468 3.502278 3.400852 9 O 3.502278 3.400852 4.562854 2.505142 1.215771 6 7 8 9 6 H 0.000000 7 O 3.380615 0.000000 8 O 4.562854 2.239920 0.000000 9 O 2.924468 2.239920 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 6 0 0.005045 1.299809 0.674059 2 6 0 -0.000775 -0.124673 1.135135 3 1 0 0.006831 2.130732 1.380379 4 6 0 0.005045 1.299809 -0.674059 5 6 0 -0.000775 -0.124673 -1.135135 6 1 0 0.006831 2.130732 -1.380379 7 8 0 -0.006564 -0.955193 0.000000 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 177.0996113081 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_maleic_anhydride_AM1_2.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) = -0.121804528568 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 6 -0.001042317 -0.000255989 0.000017111 2 6 -0.002209609 0.000107387 0.000427916 3 1 0.000059481 -0.000061882 0.000054808 4 6 -0.000369661 0.000999475 0.000129030 5 6 -0.001350429 0.001710984 0.000570870 6 1 0.000080273 -0.000023075 0.000058267 7 8 0.003088478 -0.001590989 -0.000715283 8 8 0.000071298 -0.001937208 -0.000404565 9 8 0.001672488 0.001051298 -0.000138153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003088478 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=-4.47991210D-05 EMin= 5.03219599D-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 6.35D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82940 0.00086 0.00000 0.00027 0.00027 2.82967 R2 2.06086 -0.00004 0.00000 -0.00019 -0.00019 2.06068 R3 2.54757 0.00128 0.00000 0.00104 0.00104 2.54861 R4 2.65796 0.00272 0.00000 0.00601 0.00601 2.66397 R5 2.29747 0.00197 0.00000 0.00138 0.00138 2.29885 R6 2.82940 0.00086 0.00000 0.00027 0.00027 2.82967 R7 2.06086 -0.00004 0.00000 -0.00019 -0.00019 2.06068 R8 2.65796 0.00272 0.00000 0.00601 0.00601 2.66397 R9 2.29747 0.00197 0.00000 0.00138 0.00138 2.29885 A1 2.12404 -0.00023 0.00000 -0.00134 -0.00135 2.12269 A2 1.88383 0.00033 0.00000 0.00091 0.00091 1.88474 A3 2.27531 -0.00010 0.00000 0.00044 0.00044 2.27575 A4 1.88942 -0.00008 0.00000 0.00024 0.00024 1.88967 A5 2.34905 0.00020 0.00000 0.00112 0.00112 2.35017 A6 2.04471 -0.00013 0.00000 -0.00136 -0.00136 2.04335 A7 1.88383 0.00033 0.00000 0.00091 0.00091 1.88474 A8 2.27531 -0.00010 0.00000 0.00044 0.00044 2.27575 A9 2.12404 -0.00023 0.00000 -0.00134 -0.00135 2.12269 A10 1.88942 -0.00008 0.00000 0.00024 0.00024 1.88967 A11 2.34905 0.00020 0.00000 0.00112 0.00112 2.35017 A12 2.04471 -0.00013 0.00000 -0.00136 -0.00136 2.04335 A13 1.87827 -0.00051 0.00000 -0.00230 -0.00230 1.87597 D1 3.13806 0.00005 0.00000 0.00542 0.00542 -3.13970 D2 -0.00431 0.00005 0.00000 0.00672 0.00672 0.00241 D3 -0.00179 0.00001 0.00000 0.00172 0.00172 -0.00008 D4 3.13902 0.00001 0.00000 0.00301 0.00302 -3.14115 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13966 0.00003 0.00000 0.00414 0.00414 -3.13939 D7 -3.13966 -0.00003 0.00000 -0.00414 -0.00414 3.13939 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00289 -0.00002 0.00000 -0.00277 -0.00277 0.00012 D10 -3.13808 -0.00002 0.00000 -0.00381 -0.00381 3.14130 D11 0.00179 -0.00001 0.00000 -0.00172 -0.00172 0.00008 D12 -3.13902 -0.00001 0.00000 -0.00301 -0.00302 3.14115 D13 -3.13806 -0.00005 0.00000 -0.00542 -0.00542 3.13970 D14 0.00431 -0.00005 0.00000 -0.00672 -0.00672 -0.00241 D15 -0.00289 0.00002 0.00000 0.00277 0.00277 -0.00012 D16 3.13808 0.00002 0.00000 0.00381 0.00381 -3.14130 Item Value Threshold Converged? Maximum Force 0.002715 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.005378 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 6 0 -2.063492 -1.435869 0.480494 2 6 0 -1.045926 -2.475702 0.126218 3 1 0 -3.116248 -1.687701 0.612391 4 6 0 -1.428517 -0.250734 0.586143 5 6 0 0.024474 -0.477878 0.304316 6 1 0 -1.815896 0.739312 0.828749 7 8 0 0.212383 -1.847613 0.028982 8 8 0 -1.084266 -3.673768 -0.081239 9 8 0 1.009784 0.234623 0.267177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497399 0.000000 3 H 1.090464 2.267938 0.000000 4 C 1.348666 2.303994 2.216754 0.000000 5 C 2.303994 2.273494 3.379751 1.497399 0.000000 6 H 2.216754 3.379751 2.761905 1.090464 2.267938 7 O 2.356481 1.409713 3.383153 2.356481 1.409713 8 O 2.506516 1.216500 2.924815 3.504436 3.404654 9 O 3.504436 3.404654 4.564936 2.506516 1.216500 6 7 8 9 6 H 0.000000 7 O 3.383153 0.000000 8 O 4.564936 2.242385 0.000000 9 O 2.924815 2.242385 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 6 0 -0.000847 1.300318 0.674333 2 6 0 0.000153 -0.123893 1.136747 3 1 0 0.000399 2.130859 1.380953 4 6 0 -0.000847 1.300318 -0.674333 5 6 0 0.000153 -0.123893 -1.136747 6 1 0 0.000399 2.130859 -1.380953 7 8 0 0.000636 -0.957618 0.000000 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 177.0100625586 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_maleic_anhydride_AM1_2.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) = -0.121823235513 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 6 0.000080666 -0.000017771 0.000133397 2 6 0.000290941 0.000216207 -0.000119311 3 1 -0.000053806 0.000039848 -0.000066438 4 6 0.000049768 -0.000075439 0.000128256 5 6 -0.000008145 -0.000342016 -0.000169074 6 1 -0.000058023 0.000031976 -0.000067140 7 8 -0.000453646 0.000229848 0.000148157 8 8 0.000135240 0.000069012 0.000015912 9 8 0.000017005 -0.000151666 -0.000003760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453646 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=-1.04108473D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86099 0.13901 Iteration 1 RMS(Cart)= 0.00080511 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 6.91D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82967 -0.00001 -0.00004 0.00020 0.00016 2.82983 R2 2.06068 0.00003 0.00003 0.00006 0.00009 2.06076 R3 2.54861 -0.00007 -0.00014 0.00010 -0.00005 2.54856 R4 2.66397 -0.00049 -0.00084 -0.00005 -0.00089 2.66308 R5 2.29885 -0.00007 -0.00019 0.00023 0.00004 2.29889 R6 2.82967 -0.00001 -0.00004 0.00020 0.00016 2.82983 R7 2.06068 0.00003 0.00003 0.00006 0.00009 2.06076 R8 2.66397 -0.00049 -0.00084 -0.00005 -0.00089 2.66308 R9 2.29885 -0.00007 -0.00019 0.00023 0.00004 2.29889 A1 2.12269 0.00009 0.00019 0.00007 0.00026 2.12295 A2 1.88474 -0.00010 -0.00013 -0.00007 -0.00020 1.88454 A3 2.27575 0.00001 -0.00006 0.00000 -0.00006 2.27569 A4 1.88967 0.00004 -0.00003 0.00009 0.00006 1.88973 A5 2.35017 0.00013 -0.00016 0.00083 0.00067 2.35084 A6 2.04335 -0.00017 0.00019 -0.00092 -0.00073 2.04262 A7 1.88474 -0.00010 -0.00013 -0.00007 -0.00020 1.88454 A8 2.27575 0.00001 -0.00006 0.00000 -0.00006 2.27569 A9 2.12269 0.00009 0.00019 0.00007 0.00026 2.12295 A10 1.88967 0.00004 -0.00003 0.00009 0.00006 1.88973 A11 2.35017 0.00013 -0.00016 0.00083 0.00067 2.35084 A12 2.04335 -0.00017 0.00019 -0.00092 -0.00073 2.04262 A13 1.87597 0.00012 0.00032 -0.00005 0.00027 1.87624 D1 -3.13970 -0.00003 -0.00075 -0.00169 -0.00244 3.14105 D2 0.00241 -0.00005 -0.00093 -0.00195 -0.00289 -0.00047 D3 -0.00008 0.00002 -0.00024 0.00042 0.00018 0.00011 D4 -3.14115 0.00000 -0.00042 0.00016 -0.00026 -3.14141 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13939 -0.00005 -0.00058 -0.00236 -0.00293 3.14086 D7 3.13939 0.00005 0.00058 0.00236 0.00293 -3.14086 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00012 -0.00003 0.00038 -0.00068 -0.00029 -0.00017 D10 3.14130 -0.00001 0.00053 -0.00047 0.00006 3.14136 D11 0.00008 -0.00002 0.00024 -0.00042 -0.00018 -0.00011 D12 3.14115 0.00000 0.00042 -0.00016 0.00026 3.14141 D13 3.13970 0.00003 0.00075 0.00169 0.00244 -3.14105 D14 -0.00241 0.00005 0.00093 0.00195 0.00289 0.00047 D15 -0.00012 0.00003 -0.00038 0.00068 0.00029 0.00017 D16 -3.14130 0.00001 -0.00053 0.00047 -0.00006 -3.14136 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.002051 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-1.090461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063523 -1.435935 0.481579 2 6 0 -1.045858 -2.475442 0.126278 3 1 0 -3.116634 -1.687395 0.611719 4 6 0 -1.428559 -0.250822 0.587227 5 6 0 0.024292 -0.478084 0.304333 6 1 0 -1.816314 0.739557 0.828071 7 8 0 0.211892 -1.847331 0.028764 8 8 0 -1.083187 -3.673503 -0.081522 9 8 0 1.010185 0.233625 0.266782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497483 0.000000 3 H 1.090510 2.268212 0.000000 4 C 1.348641 2.303881 2.216740 0.000000 5 C 2.303881 2.272963 3.379695 1.497483 0.000000 6 H 2.216740 3.379695 2.761836 1.090510 2.268212 7 O 2.356226 1.409244 3.382973 2.356226 1.409244 8 O 2.506960 1.216521 2.925767 3.504461 3.403835 9 O 3.504461 3.403835 4.565078 2.506960 1.216521 6 7 8 9 6 H 0.000000 7 O 3.382973 0.000000 8 O 4.565078 2.241495 0.000000 9 O 2.925767 2.241495 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 6 0 -0.000317 1.300672 0.674321 2 6 0 0.000086 -0.123709 1.136482 3 1 0 -0.001158 2.131293 1.380918 4 6 0 -0.000317 1.300672 -0.674321 5 6 0 0.000086 -0.123709 -1.136482 6 1 0 -0.001158 2.131293 -1.380918 7 8 0 0.000464 -0.957002 0.000000 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 177.0211406189 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_maleic_anhydride_AM1_2.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 6 -0.000004801 -0.000076160 -0.000056227 2 6 0.000011039 -0.000059997 0.000007019 3 1 0.000005162 0.000013911 0.000027993 4 6 0.000064494 0.000053175 -0.000044697 5 6 0.000055272 0.000022561 0.000014378 6 1 -0.000010702 -0.000015698 0.000025353 7 8 -0.000073786 0.000038463 0.000012009 8 8 -0.000015392 0.000026703 0.000008408 9 8 -0.000031284 -0.000002958 0.000005764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076160 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=-4.11892436D-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 6.03D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82983 -0.00003 -0.00004 -0.00002 -0.00006 2.82977 R2 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06076 R3 2.54856 0.00006 -0.00002 0.00010 0.00008 2.54864 R4 2.66308 0.00000 -0.00001 -0.00004 -0.00005 2.66303 R5 2.29889 -0.00003 -0.00006 0.00003 -0.00002 2.29887 R6 2.82983 -0.00003 -0.00004 -0.00002 -0.00006 2.82977 R7 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06076 R8 2.66308 0.00000 -0.00001 -0.00004 -0.00005 2.66303 R9 2.29889 -0.00003 -0.00006 0.00003 -0.00002 2.29887 A1 2.12295 0.00001 -0.00001 0.00010 0.00009 2.12305 A2 1.88454 0.00001 0.00001 0.00002 0.00003 1.88458 A3 2.27569 -0.00002 0.00000 -0.00012 -0.00013 2.27556 A4 1.88973 -0.00004 -0.00002 -0.00011 -0.00013 1.88960 A5 2.35084 0.00000 -0.00018 0.00018 0.00000 2.35084 A6 2.04262 0.00004 0.00020 -0.00008 0.00013 2.04275 A7 1.88454 0.00001 0.00001 0.00002 0.00003 1.88458 A8 2.27569 -0.00002 0.00000 -0.00012 -0.00013 2.27556 A9 2.12295 0.00001 -0.00001 0.00010 0.00009 2.12305 A10 1.88973 -0.00004 -0.00002 -0.00011 -0.00013 1.88960 A11 2.35084 0.00000 -0.00018 0.00018 0.00000 2.35084 A12 2.04262 0.00004 0.00020 -0.00008 0.00013 2.04275 A13 1.87624 0.00006 0.00002 0.00017 0.00019 1.87643 D1 3.14105 0.00001 0.00034 0.00026 0.00060 -3.14154 D2 -0.00047 0.00001 0.00040 0.00009 0.00049 0.00001 D3 0.00011 0.00000 -0.00010 -0.00004 -0.00014 -0.00003 D4 -3.14141 -0.00001 -0.00004 -0.00021 -0.00026 3.14152 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14086 0.00002 0.00049 0.00034 0.00083 -3.14149 D7 -3.14086 -0.00002 -0.00049 -0.00034 -0.00083 3.14149 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00017 0.00001 0.00016 0.00007 0.00023 0.00006 D10 3.14136 0.00001 0.00011 0.00020 0.00032 -3.14150 D11 -0.00011 0.00000 0.00010 0.00004 0.00014 0.00003 D12 3.14141 0.00001 0.00004 0.00021 0.00026 -3.14152 D13 -3.14105 -0.00001 -0.00034 -0.00026 -0.00060 3.14154 D14 0.00047 -0.00001 -0.00040 -0.00009 -0.00049 -0.00001 D15 0.00017 -0.00001 -0.00016 -0.00007 -0.00023 -0.00006 D16 -3.14136 -0.00001 -0.00011 -0.00020 -0.00032 3.14150 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-6.280473D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3486 -DE/DX = 0.0001 ! ! R4 R(2,7) 1.4092 -DE/DX = 0.0 ! ! R5 R(2,8) 1.2165 -DE/DX = 0.0 ! ! R6 R(4,5) 1.4975 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4092 -DE/DX = 0.0 ! ! R9 R(5,9) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6363 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9764 -DE/DX = 0.0 ! ! A3 A(3,1,4) 130.3873 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.2733 -DE/DX = 0.0 ! ! A5 A(1,2,8) 134.6932 -DE/DX = 0.0 ! ! A6 A(7,2,8) 117.0335 -DE/DX = 0.0 ! ! A7 A(1,4,5) 107.9764 -DE/DX = 0.0 ! ! A8 A(1,4,6) 130.3873 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6363 -DE/DX = 0.0 ! ! A10 A(4,5,7) 108.2733 -DE/DX = 0.0 ! ! A11 A(4,5,9) 134.6932 -DE/DX = 0.0 ! ! A12 A(7,5,9) 117.0335 -DE/DX = 0.0 ! ! A13 A(2,7,5) 107.5006 -DE/DX = 0.0001 ! ! D1 D(3,1,2,7) -180.0313 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -0.0271 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) 0.0061 -DE/DX = 0.0 ! ! D4 D(4,1,2,8) 180.0103 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -180.0418 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 180.0418 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -0.0098 -DE/DX = 0.0 ! ! D10 D(8,2,7,5) -180.0131 -DE/DX = 0.0 ! ! D11 D(1,4,5,7) -0.0061 -DE/DX = 0.0 ! ! D12 D(1,4,5,9) -180.0103 -DE/DX = 0.0 ! ! D13 D(6,4,5,7) 180.0313 -DE/DX = 0.0 ! ! D14 D(6,4,5,9) 0.0271 -DE/DX = 0.0 ! ! D15 D(4,5,7,2) 0.0098 -DE/DX = 0.0 ! ! D16 D(9,5,7,2) 180.0131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063523 -1.435935 0.481579 2 6 0 -1.045858 -2.475442 0.126278 3 1 0 -3.116634 -1.687395 0.611719 4 6 0 -1.428559 -0.250822 0.587227 5 6 0 0.024292 -0.478084 0.304333 6 1 0 -1.816314 0.739557 0.828071 7 8 0 0.211892 -1.847331 0.028764 8 8 0 -1.083187 -3.673503 -0.081522 9 8 0 1.010185 0.233625 0.266782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497483 0.000000 3 H 1.090510 2.268212 0.000000 4 C 1.348641 2.303881 2.216740 0.000000 5 C 2.303881 2.272963 3.379695 1.497483 0.000000 6 H 2.216740 3.379695 2.761836 1.090510 2.268212 7 O 2.356226 1.409244 3.382973 2.356226 1.409244 8 O 2.506960 1.216521 2.925767 3.504461 3.403835 9 O 3.504461 3.403835 4.565078 2.506960 1.216521 6 7 8 9 6 H 0.000000 7 O 3.382973 0.000000 8 O 4.565078 2.241495 0.000000 9 O 2.925767 2.241495 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 6 0 -0.000317 1.300672 0.674321 2 6 0 0.000086 -0.123709 1.136482 3 1 0 -0.001158 2.131293 1.380918 4 6 0 -0.000317 1.300672 -0.674321 5 6 0 0.000086 -0.123709 -1.136482 6 1 0 -0.001158 2.131293 -1.380918 7 8 0 0.000464 -0.957002 0.000000 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 C 4.153072 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 H 0.000000 0.000000 0.809167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153072 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687737 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809167 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 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 O 6.252183 0.000000 0.000000 8 O 0.000000 6.223933 0.000000 9 O 0.000000 0.000000 6.223933 Mulliken charges: 1 1 C -0.153072 2 C 0.312263 3 H 0.190833 4 C -0.153072 5 C 0.312263 6 H 0.190833 7 O -0.252183 8 O -0.223933 9 O -0.223933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037761 2 C 0.312263 4 C 0.037761 5 C 0.312263 7 O -0.252183 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= 1.770211406189D+02 E-N=-3.014766396145D+02 KE=-2.375808719509D+01 Symmetry A' KE=-1.466707069206D+01 Symmetry A" KE=-9.091016503030D+00 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RAM1|ZDO|C4H2O3|JL8913|07-Mar-2016 |0||# opt am1 geom=connectivity integral=grid=ultrafine||Optimisation of maelic anhydride AM1||0,1|C,-2.063522776,-1.4359352908,0.4815791608 |C,-1.0458579008,-2.4754416359,0.1262775844|H,-3.1166339612,-1.6873950 512,0.6117189871|C,-1.4285593218,-0.2508221123,0.5872268721|C,0.024292 2592,-0.4780840728,0.3043333676|H,-1.8163141407,0.7395574689,0.8280713 016|O,0.2118923879,-1.8473305718,0.0287641764|O,-1.0831873413,-3.67350 27313,-0.0815218313|O,1.0101850923,0.2336249026,0.2667816892||Version= EM64W-G09RevD.01|State=1-A'|HF=-0.1218242|RMSD=4.840e-009|RMSF=3.683e- 005|Dipole=-1.5619536,0.8009308,0.4031302|PG=CS [SG(O1),X(C4H2O2)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 18:47:07 2016.