Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4104. 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 30-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\maleic_op t.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- maleic_opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.23016 0.2381 0. O 0.20021 0.2381 0. C 0.7022 1.57749 0. C -0.47435 2.54765 0. C -1.7257 1.68029 0. H -0.44296 3.20684 0.9019 H -2.35398 1.88225 0.9019 O 1.51511 1.71471 -1.16844 O -1.64394 -0.47543 -1.16815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4304 estimate D2E/DX2 ! ! R2 R(1,5) 1.525 estimate D2E/DX2 ! ! R3 R(1,9) 1.43 estimate D2E/DX2 ! ! R4 R(2,3) 1.4304 estimate D2E/DX2 ! ! R5 R(3,4) 1.525 estimate D2E/DX2 ! ! R6 R(3,8) 1.43 estimate D2E/DX2 ! ! R7 R(4,5) 1.5226 estimate D2E/DX2 ! ! R8 R(4,6) 1.1176 estimate D2E/DX2 ! ! R9 R(5,7) 1.1176 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.9629 estimate D2E/DX2 ! ! A2 A(2,1,9) 106.8196 estimate D2E/DX2 ! ! A3 A(5,1,9) 112.2011 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.5455 estimate D2E/DX2 ! ! A5 A(2,3,4) 108.9629 estimate D2E/DX2 ! ! A6 A(2,3,8) 106.8196 estimate D2E/DX2 ! ! A7 A(4,3,8) 112.1816 estimate D2E/DX2 ! ! A8 A(3,4,5) 105.7643 estimate D2E/DX2 ! ! A9 A(3,4,6) 110.7069 estimate D2E/DX2 ! ! A10 A(5,4,6) 111.045 estimate D2E/DX2 ! ! A11 A(1,5,4) 105.7644 estimate D2E/DX2 ! ! A12 A(1,5,7) 110.7069 estimate D2E/DX2 ! ! A13 A(4,5,7) 111.045 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 121.4173 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,5,7) -120.3722 estimate D2E/DX2 ! ! D5 D(9,1,5,4) -118.0794 estimate D2E/DX2 ! ! D6 D(9,1,5,7) 121.5484 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -121.3939 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,6) 120.3722 estimate D2E/DX2 ! ! D11 D(8,3,4,5) 118.0675 estimate D2E/DX2 ! ! D12 D(8,3,4,6) -121.5603 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,7) 120.1512 estimate D2E/DX2 ! ! D15 D(6,4,5,1) -120.1511 estimate D2E/DX2 ! ! D16 D(6,4,5,7) 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 6 0 -1.230159 0.238095 0.000000 2 8 0 0.200212 0.238095 0.000000 3 6 0 0.702203 1.577485 0.000000 4 6 0 -0.474352 2.547652 -0.000001 5 6 0 -1.725703 1.680294 -0.000001 6 1 0 -0.442965 3.206844 0.901902 7 1 0 -2.353982 1.882248 0.901902 8 8 0 1.515115 1.714705 -1.168437 9 8 0 -1.643943 -0.475429 -1.168146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430371 0.000000 3 C 2.351167 1.430371 0.000000 4 C 2.430082 2.406053 1.524961 0.000000 5 C 1.524960 2.406052 2.430082 1.522560 0.000000 6 H 3.201027 3.168687 2.186241 1.117564 2.188424 7 H 2.186240 3.168686 3.201027 2.188424 1.117564 8 O 3.328986 2.296648 1.430000 2.452961 3.445189 9 O 1.430000 2.296648 3.329178 3.445509 2.453241 6 7 8 9 6 H 0.000000 7 H 2.325197 0.000000 8 O 3.216653 4.391387 0.000000 9 O 4.391650 3.216815 3.844000 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175572 -0.024863 0.386331 2 8 0 -0.000114 -0.760062 0.738099 3 6 0 1.175595 -0.025179 0.386507 4 6 0 0.761517 1.298754 -0.246934 5 6 0 -0.761044 1.298957 -0.247047 6 1 0 1.162907 2.160542 0.340565 7 1 0 -1.162290 2.160854 0.340392 8 8 0 1.921832 -0.845577 -0.516254 9 8 0 -1.922168 -0.845288 -0.516109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8432689 2.6535864 2.0227736 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.3818048023 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 9.05D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446763. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -374.721590168 A.U. after 19 cycles NFock= 19 Conv=0.24D-08 -V/T= 2.0068 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56393 -20.53218 -20.53193 -11.39817 -11.39729 Alpha occ. eigenvalues -- -11.30469 -11.30434 -1.49116 -1.33766 -1.30464 Alpha occ. eigenvalues -- -1.12778 -0.97801 -0.83447 -0.80611 -0.69291 Alpha occ. eigenvalues -- -0.67382 -0.65220 -0.60494 -0.57290 -0.56365 Alpha occ. eigenvalues -- -0.51041 -0.50509 -0.47249 -0.44098 -0.39502 Alpha virt. eigenvalues -- -0.05240 0.02138 0.05625 0.20719 0.29468 Alpha virt. eigenvalues -- 0.32020 0.32541 0.37328 0.40949 0.44974 Alpha virt. eigenvalues -- 0.47753 0.56223 0.86057 0.90919 0.91784 Alpha virt. eigenvalues -- 0.93231 0.93630 0.96455 0.97373 0.98429 Alpha virt. eigenvalues -- 0.98945 1.05393 1.11679 1.15335 1.15830 Alpha virt. eigenvalues -- 1.31622 1.46198 1.72707 1.77065 1.80704 Alpha virt. eigenvalues -- 1.88506 1.89669 1.94564 1.96627 2.00739 Alpha virt. eigenvalues -- 2.05484 2.08761 2.27289 2.40856 3.10890 Alpha virt. eigenvalues -- 3.38615 3.54217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871917 0.210060 -0.091115 -0.086568 0.221592 0.005486 2 O 0.210060 8.401246 0.210072 -0.068617 -0.068620 0.001778 3 C -0.091115 0.210072 4.872075 0.221610 -0.086579 -0.049817 4 C -0.086568 -0.068617 0.221610 5.499278 0.404928 0.347807 5 C 0.221592 -0.068620 -0.086579 0.404928 5.499375 -0.036496 6 H 0.005486 0.001778 -0.049817 0.347807 -0.036496 0.436069 7 H -0.049808 0.001778 0.005487 -0.036498 0.347815 -0.000900 8 O 0.001387 -0.043875 0.329703 -0.051458 0.000695 0.001282 9 O 0.329811 -0.043873 0.001385 0.000696 -0.051452 -0.000008 7 8 9 1 C -0.049808 0.001387 0.329811 2 O 0.001778 -0.043875 -0.043873 3 C 0.005487 0.329703 0.001385 4 C -0.036498 -0.051458 0.000696 5 C 0.347815 0.000695 -0.051452 6 H -0.000900 0.001282 -0.000008 7 H 0.436063 -0.000008 0.001281 8 O -0.000008 8.112983 0.000072 9 O 0.001281 0.000072 8.112929 Mulliken charges: 1 1 C 0.587239 2 O -0.599949 3 C 0.587178 4 C -0.231178 5 C -0.231257 6 H 0.294798 7 H 0.294791 8 O -0.350781 9 O -0.350840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.587239 2 O -0.599949 3 C 0.587178 4 C 0.063619 5 C 0.063534 8 O -0.350781 9 O -0.350840 Electronic spatial extent (au): = 601.0580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= 5.4701 Z= 2.6464 Tot= 6.0767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9017 YY= -38.6637 ZZ= -40.0412 XY= -0.0001 XZ= 0.0007 YZ= 2.3897 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3662 YY= 2.8718 ZZ= 1.4944 XY= -0.0001 XZ= 0.0007 YZ= 2.3897 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0068 YYY= 2.3270 ZZZ= -0.3025 XYY= 0.0001 XXY= 7.9185 XXZ= 10.3692 XZZ= -0.0003 YZZ= -3.8069 YYZ= 4.5894 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.4034 YYYY= -225.6796 ZZZZ= -81.9864 XXXY= -0.0026 XXXZ= -0.0013 YYYX= 0.0019 YYYZ= 15.5807 ZZZX= -0.0002 ZZZY= 8.0727 XXYY= -111.4662 XXZZ= -83.1762 YYZZ= -55.9531 XXYZ= -0.7186 YYXZ= 0.0027 ZZXY= 0.0011 N-N= 2.633818048023D+02 E-N=-1.406411792967D+03 KE= 3.721985476418D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346836 -0.042217860 -0.245959235 2 8 -0.011502355 0.016609764 0.062095356 3 6 0.039323853 -0.015114591 -0.245984184 4 6 -0.090246305 -0.091607327 0.104169783 5 6 0.117446254 0.052347076 0.104143287 6 1 -0.006330988 0.017658789 -0.046137282 7 1 -0.014311754 0.012122687 -0.046136380 8 8 -0.056191935 -0.001858918 0.156903922 9 8 0.021466393 0.052060379 0.156904733 ------------------------------------------------------------------- Cartesian Forces: Max 0.245984184 RMS 0.095087426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160361162 RMS 0.048357859 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 --- 0.00484 0.00921 0.03375 0.03569 0.05772 Eigenvalues --- 0.06639 0.09054 0.10706 0.17502 0.18278 Eigenvalues --- 0.23858 0.24885 0.29154 0.29570 0.29938 Eigenvalues --- 0.31812 0.31812 0.39538 0.40235 0.40989 Eigenvalues --- 0.40989 RFO step: Lambda=-1.95197380D-01 EMin= 4.84002646D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.04618862 RMS(Int)= 0.00356296 Iteration 2 RMS(Cart)= 0.00403497 RMS(Int)= 0.00114592 Iteration 3 RMS(Cart)= 0.00001094 RMS(Int)= 0.00114586 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.02527 0.00000 -0.02309 -0.02325 2.67976 R2 2.88176 -0.00549 0.00000 -0.00635 -0.00629 2.87546 R3 2.70231 -0.16036 0.00000 -0.14835 -0.14835 2.55395 R4 2.70301 -0.02528 0.00000 -0.02310 -0.02325 2.67976 R5 2.88176 -0.00548 0.00000 -0.00634 -0.00628 2.87548 R6 2.70231 -0.16033 0.00000 -0.14832 -0.14832 2.55399 R7 2.87722 -0.12128 0.00000 -0.13722 -0.13703 2.74019 R8 2.11189 -0.02700 0.00000 -0.02944 -0.02944 2.08245 R9 2.11189 -0.02700 0.00000 -0.02944 -0.02944 2.08245 A1 1.90176 -0.00024 0.00000 0.00618 0.00443 1.90619 A2 1.86435 0.02019 0.00000 0.04975 0.04674 1.91110 A3 1.95828 0.04217 0.00000 0.07417 0.07206 2.03034 A4 1.92938 -0.01887 0.00000 -0.03176 -0.03182 1.89756 A5 1.90176 -0.00024 0.00000 0.00618 0.00443 1.90619 A6 1.86435 0.02019 0.00000 0.04976 0.04675 1.91110 A7 1.95794 0.04220 0.00000 0.07422 0.07211 2.03005 A8 1.84594 0.00967 0.00000 0.00970 0.00960 1.85554 A9 1.93220 0.02433 0.00000 0.05486 0.05402 1.98622 A10 1.93810 0.00103 0.00000 0.01326 0.01181 1.94991 A11 1.84594 0.00967 0.00000 0.00970 0.00961 1.85555 A12 1.93220 0.02432 0.00000 0.05485 0.05402 1.98621 A13 1.93810 0.00103 0.00000 0.01326 0.01180 1.94990 D1 0.00000 -0.03893 0.00000 -0.08048 -0.08099 -0.08099 D2 2.11913 0.02333 0.00000 0.04111 0.04158 2.16071 D3 0.00000 0.02304 0.00000 0.04763 0.04913 0.04913 D4 -2.10089 0.00262 0.00000 -0.00425 -0.00382 -2.10472 D5 -2.06087 -0.02742 0.00000 -0.06304 -0.06349 -2.12437 D6 2.12142 -0.04784 0.00000 -0.11492 -0.11645 2.00497 D7 0.00000 0.03893 0.00000 0.08048 0.08099 0.08099 D8 -2.11872 -0.02335 0.00000 -0.04116 -0.04162 -2.16035 D9 0.00000 -0.02305 0.00000 -0.04765 -0.04914 -0.04914 D10 2.10089 -0.00262 0.00000 0.00425 0.00382 2.10471 D11 2.06067 0.02742 0.00000 0.06302 0.06348 2.12415 D12 -2.12163 0.04784 0.00000 0.11492 0.11644 -2.00518 D13 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D14 2.09703 0.03575 0.00000 0.07926 0.07936 2.17640 D15 -2.09703 -0.03575 0.00000 -0.07926 -0.07936 -2.17640 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.160361 0.000450 NO RMS Force 0.048358 0.000300 NO Maximum Displacement 0.119898 0.001800 NO RMS Displacement 0.045858 0.001200 NO Predicted change in Energy=-9.415143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211330 0.251495 -0.055325 2 8 0 0.206372 0.229213 -0.031931 3 6 0 0.683036 1.564561 -0.055340 4 6 0 -0.499106 2.519702 0.019636 5 6 0 -1.690855 1.693644 0.019639 6 1 0 -0.470850 3.194858 0.890117 7 1 0 -2.332976 1.904127 0.890126 8 8 0 1.518765 1.726885 -1.105003 9 8 0 -1.656628 -0.474495 -1.104699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418070 0.000000 3 C 2.304944 1.418066 0.000000 4 C 2.378581 2.397228 1.521636 0.000000 5 C 1.521630 2.397226 2.378581 1.450048 0.000000 6 H 3.178924 3.178656 2.209799 1.101985 2.121270 7 H 2.209787 3.178650 3.178922 2.121266 1.101985 8 O 3.275975 2.262052 1.351512 2.442371 3.401115 9 O 1.351495 2.262036 3.276116 3.401353 2.442567 6 7 8 9 6 H 0.000000 7 H 2.265723 0.000000 8 O 3.177109 4.341413 0.000000 9 O 4.341602 3.177202 3.863832 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152466 -0.057490 0.329137 2 8 0 -0.000091 -0.800640 0.690635 3 6 0 1.152478 -0.057720 0.329293 4 6 0 0.725200 1.302254 -0.202949 5 6 0 -0.724848 1.302391 -0.203051 6 1 0 1.133081 2.151646 0.368484 7 1 0 -1.132642 2.151861 0.368329 8 8 0 1.931798 -0.802296 -0.486091 9 8 0 -1.932034 -0.802079 -0.485969 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0631393 2.7247463 2.0436892 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.1553006821 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 8.28D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.013154 0.000003 -0.000016 Ang= -1.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446838. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -374.825283786 A.U. after 16 cycles NFock= 16 Conv=0.87D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015064458 -0.046682894 -0.227088894 2 8 -0.010426742 0.015060395 0.061799499 3 6 0.048923838 -0.002252446 -0.227120503 4 6 -0.070252374 -0.079866300 0.094252788 5 6 0.099436392 0.037752039 0.094231770 6 1 -0.000571661 0.020672605 -0.039585968 7 1 -0.019157751 0.007788312 -0.039585447 8 8 -0.053817362 -0.002178706 0.141552669 9 8 0.020930118 0.049706995 0.141544086 ------------------------------------------------------------------- Cartesian Forces: Max 0.227120503 RMS 0.086575573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143500068 RMS 0.042309350 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.04D-01 DEPred=-9.42D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 5.0454D-01 1.1887D+00 Trust test= 1.10D+00 RLast= 3.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.595 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07153843 RMS(Int)= 0.03278786 Iteration 2 RMS(Cart)= 0.03366289 RMS(Int)= 0.00719970 Iteration 3 RMS(Cart)= 0.00018880 RMS(Int)= 0.00719714 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00719714 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00719714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67976 -0.01284 -0.04649 0.00000 -0.04744 2.63232 R2 2.87546 -0.00434 -0.01258 0.00000 -0.01223 2.86324 R3 2.55395 -0.14350 -0.29671 0.00000 -0.29671 2.25725 R4 2.67976 -0.01284 -0.04650 0.00000 -0.04745 2.63231 R5 2.87548 -0.00433 -0.01257 0.00000 -0.01221 2.86327 R6 2.55399 -0.14348 -0.29664 0.00000 -0.29664 2.25734 R7 2.74019 -0.08861 -0.27406 0.00000 -0.27286 2.46733 R8 2.08245 -0.01862 -0.05888 0.00000 -0.05888 2.02357 R9 2.08245 -0.01862 -0.05888 0.00000 -0.05888 2.02357 A1 1.90619 -0.00842 0.00885 0.00000 -0.00351 1.90268 A2 1.91110 0.02039 0.09348 0.00000 0.07430 1.98540 A3 2.03034 0.03906 0.14411 0.00000 0.13016 2.16049 A4 1.89756 -0.00775 -0.06365 0.00000 -0.06308 1.83448 A5 1.90619 -0.00842 0.00885 0.00000 -0.00351 1.90268 A6 1.91110 0.02039 0.09349 0.00000 0.07431 1.98541 A7 2.03005 0.03910 0.14422 0.00000 0.13027 2.16032 A8 1.85554 0.01052 0.01921 0.00000 0.01892 1.87446 A9 1.98622 0.01679 0.10805 0.00000 0.10262 2.08884 A10 1.94991 0.00329 0.02362 0.00000 0.01384 1.96375 A11 1.85555 0.01052 0.01922 0.00000 0.01893 1.87448 A12 1.98621 0.01678 0.10803 0.00000 0.10260 2.08881 A13 1.94990 0.00329 0.02360 0.00000 0.01383 1.96373 D1 -0.08099 -0.03775 -0.16198 0.00000 -0.16372 -0.24471 D2 2.16071 0.02113 0.08316 0.00000 0.08328 2.24399 D3 0.04913 0.02329 0.09826 0.00000 0.10584 0.15498 D4 -2.10472 0.00076 -0.00765 0.00000 -0.00620 -2.11092 D5 -2.12437 -0.02704 -0.12698 0.00000 -0.12939 -2.25375 D6 2.00497 -0.04957 -0.23290 0.00000 -0.24143 1.76354 D7 0.08099 0.03776 0.16199 0.00000 0.16373 0.24473 D8 -2.16035 -0.02116 -0.08325 0.00000 -0.08337 -2.24371 D9 -0.04914 -0.02329 -0.09829 0.00000 -0.10587 -0.15502 D10 2.10471 -0.00077 0.00764 0.00000 0.00619 2.11091 D11 2.12415 0.02704 0.12696 0.00000 0.12936 2.25351 D12 -2.00518 0.04957 0.23289 0.00000 0.24143 -1.76376 D13 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 D14 2.17640 0.03026 0.15873 0.00000 0.15812 2.33452 D15 -2.17640 -0.03026 -0.15873 0.00000 -0.15812 -2.33451 D16 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.143500 0.000450 NO RMS Force 0.042309 0.000300 NO Maximum Displacement 0.221099 0.001800 NO RMS Displacement 0.088945 0.001200 NO Predicted change in Energy=-1.663491D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175462 0.281475 -0.159538 2 8 0 0.213880 0.218389 -0.081412 3 6 0 0.642356 1.541501 -0.159583 4 6 0 -0.544434 2.458336 0.056514 5 6 0 -1.617504 1.714523 0.056519 6 1 0 -0.531989 3.160144 0.865206 7 1 0 -2.279025 1.949151 0.865227 8 8 0 1.482709 1.727022 -0.988017 9 8 0 -1.644102 -0.440549 -0.987698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392966 0.000000 3 C 2.211815 1.392957 0.000000 4 C 2.276751 2.368846 1.515175 0.000000 5 C 1.515160 2.368842 2.276752 1.305655 0.000000 6 H 3.122642 3.179046 2.247061 1.070828 1.980438 7 H 2.247029 3.179032 3.122640 1.980427 1.070826 8 O 3.137173 2.169754 1.194535 2.394823 3.271472 9 O 1.194484 2.169713 3.137226 3.271572 2.394877 6 7 8 9 6 H 0.000000 7 H 2.125709 0.000000 8 O 3.089867 4.199345 0.000000 9 O 4.199410 3.089842 3.804644 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105906 -0.107886 0.218126 2 8 0 -0.000046 -0.855925 0.615451 3 6 0 1.105909 -0.107980 0.218247 4 6 0 0.652902 1.294425 -0.133603 5 6 0 -0.652754 1.294464 -0.133690 6 1 0 1.062926 2.131868 0.392934 7 1 0 -1.062783 2.131927 0.392808 8 8 0 1.902280 -0.728455 -0.420281 9 8 0 -1.902364 -0.728361 -0.420198 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5083134 2.9526102 2.1429560 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 280.2469858419 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 6.06D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.018830 0.000003 -0.000026 Ang= -2.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3447104. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -374.955654619 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463705 0.007756704 -0.104696430 2 8 -0.006545326 0.009468901 0.061497296 3 6 -0.007080754 0.003178397 -0.104761907 4 6 0.023553779 -0.016738309 0.071024373 5 6 0.007407498 -0.027923578 0.071014163 6 1 0.012269576 0.031775175 -0.024444796 7 1 -0.034063176 -0.000338710 -0.024443685 8 8 0.041010945 0.023133722 0.027429380 9 8 -0.036088835 -0.030312303 0.027381604 ------------------------------------------------------------------- Cartesian Forces: Max 0.104761907 RMS 0.041804018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050056468 RMS 0.022568591 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00902 0.02203 0.02549 0.03408 Eigenvalues --- 0.03473 0.09903 0.12067 0.20127 0.20645 Eigenvalues --- 0.23248 0.23292 0.28855 0.29813 0.31411 Eigenvalues --- 0.31812 0.32477 0.39274 0.39845 0.40989 Eigenvalues --- 0.55999 RFO step: Lambda=-9.44938892D-02 EMin= 4.82381209D-03 Quartic linear search produced a step of 0.15155. Iteration 1 RMS(Cart)= 0.08445978 RMS(Int)= 0.03311499 Iteration 2 RMS(Cart)= 0.02063950 RMS(Int)= 0.00854232 Iteration 3 RMS(Cart)= 0.00060792 RMS(Int)= 0.00852256 Iteration 4 RMS(Cart)= 0.00000426 RMS(Int)= 0.00852256 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00852256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 0.02471 -0.00719 0.05145 0.04397 2.67629 R2 2.86324 0.00191 -0.00185 0.00553 0.00378 2.86702 R3 2.25725 0.01350 -0.04496 0.04068 -0.00429 2.25296 R4 2.63231 0.02470 -0.00719 0.05143 0.04395 2.67625 R5 2.86327 0.00190 -0.00185 0.00550 0.00377 2.86703 R6 2.25734 0.01342 -0.04496 0.04053 -0.00443 2.25292 R7 2.46733 0.04756 -0.04135 0.13707 0.09607 2.56340 R8 2.02357 0.00251 -0.00892 0.01110 0.00218 2.02575 R9 2.02357 0.00251 -0.00892 0.01110 0.00218 2.02575 A1 1.90268 -0.02558 -0.00053 -0.05835 -0.07412 1.82856 A2 1.98540 0.02527 0.01126 0.13352 0.12199 2.10739 A3 2.16049 0.02845 0.01973 0.11925 0.12094 2.28144 A4 1.83448 0.02849 -0.00956 0.05164 0.04041 1.87488 A5 1.90268 -0.02557 -0.00053 -0.05833 -0.07410 1.82858 A6 1.98541 0.02526 0.01126 0.13352 0.12198 2.10739 A7 2.16032 0.02848 0.01974 0.11934 0.12105 2.28136 A8 1.87446 0.00661 0.00287 0.00438 0.00665 1.88111 A9 2.08884 0.00246 0.01555 0.03313 0.04044 2.12928 A10 1.96375 0.01030 0.00210 0.09233 0.08424 2.04799 A11 1.87448 0.00661 0.00287 0.00439 0.00665 1.88113 A12 2.08881 0.00246 0.01555 0.03313 0.04044 2.12925 A13 1.96373 0.01030 0.00210 0.09233 0.08425 2.04798 D1 -0.24471 -0.03309 -0.02481 -0.19314 -0.22292 -0.46763 D2 2.24399 0.01071 0.01262 0.07942 0.08692 2.33091 D3 0.15498 0.01812 0.01604 0.11579 0.12897 0.28395 D4 -2.11092 -0.00563 -0.00094 -0.05184 -0.05335 -2.16426 D5 -2.25375 -0.02630 -0.01961 -0.18607 -0.21257 -2.46632 D6 1.76354 -0.05005 -0.03659 -0.35370 -0.39489 1.36865 D7 0.24473 0.03309 0.02481 0.19315 0.22293 0.46765 D8 -2.24371 -0.01073 -0.01263 -0.07950 -0.08701 -2.33072 D9 -0.15502 -0.01813 -0.01604 -0.11580 -0.12900 -0.28401 D10 2.11091 0.00562 0.00094 0.05182 0.05332 2.16423 D11 2.25351 0.02631 0.01960 0.18609 0.21259 2.46609 D12 -1.76376 0.05006 0.03659 0.35371 0.39491 -1.36885 D13 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D14 2.33452 0.01769 0.02396 0.12575 0.15079 2.48531 D15 -2.33451 -0.01769 -0.02396 -0.12574 -0.15077 -2.48528 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.050056 0.000450 NO RMS Force 0.022569 0.000300 NO Maximum Displacement 0.257717 0.001800 NO RMS Displacement 0.098989 0.001200 NO Predicted change in Energy=-9.058005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213981 0.274491 -0.255766 2 8 0 0.189807 0.253153 -0.069645 3 6 0 0.662392 1.575139 -0.255851 4 6 0 -0.515493 2.461201 0.103703 5 6 0 -1.630340 1.688418 0.103722 6 1 0 -0.444733 3.223370 0.854190 7 1 0 -2.368848 1.889623 0.854232 8 8 0 1.619087 1.790542 -0.933833 9 8 0 -1.751464 -0.545948 -0.933534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416233 0.000000 3 C 2.283081 1.416212 0.000000 4 C 2.323532 2.324429 1.517167 0.000000 5 C 1.517161 2.324430 2.323520 1.356494 0.000000 6 H 3.243398 3.174634 2.274771 1.071980 2.079650 7 H 2.274745 3.174633 3.243393 2.079644 1.071981 8 O 3.283970 2.270072 1.192193 2.466312 3.412583 9 O 1.192216 2.270110 3.284047 3.412686 2.466366 6 7 8 9 6 H 0.000000 7 H 2.341174 0.000000 8 O 3.083728 4.371569 0.000000 9 O 4.371643 3.083711 4.101195 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141534 -0.130888 0.117596 2 8 0 -0.000010 -0.808471 0.611073 3 6 0 1.141547 -0.130942 0.117659 4 6 0 0.678298 1.296678 -0.103920 5 6 0 -0.678196 1.296696 -0.103986 6 1 0 1.170632 2.131273 0.354555 7 1 0 -1.170542 2.131307 0.354450 8 8 0 2.050553 -0.736538 -0.360135 9 8 0 -2.050641 -0.736472 -0.360074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7100384 2.6526529 1.9651216 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.5870065894 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 6.79D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004696 -0.000002 -0.000006 Ang= 0.54 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446896. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.026883426 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008472234 0.015702693 -0.053776001 2 8 -0.002308447 0.003314531 0.003375282 3 6 -0.017726254 -0.002419270 -0.053769085 4 6 -0.026914665 -0.045936064 0.046128236 5 6 0.052455212 0.009087133 0.046124454 6 1 0.005868371 0.020331322 -0.022561517 7 1 -0.021099146 0.001638524 -0.022561660 8 8 0.007676935 0.004013559 0.028509000 9 8 -0.006424241 -0.005732428 0.028531292 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776001 RMS 0.027259192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032742986 RMS 0.010914350 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.12D-02 DEPred=-9.06D-02 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 8.39D-01 DXNew= 8.4853D-01 2.5164D+00 Trust test= 7.86D-01 RLast= 8.39D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.00997 0.01240 0.01700 0.02123 Eigenvalues --- 0.05570 0.11205 0.12884 0.21488 0.22142 Eigenvalues --- 0.23180 0.23437 0.28678 0.29792 0.31655 Eigenvalues --- 0.31812 0.34074 0.39276 0.39561 0.40989 Eigenvalues --- 0.57706 RFO step: Lambda=-5.19315596D-02 EMin= 4.97738857D-03 Quartic linear search produced a step of 0.73847. Iteration 1 RMS(Cart)= 0.05152627 RMS(Int)= 0.08002725 Iteration 2 RMS(Cart)= 0.03826068 RMS(Int)= 0.01778753 Iteration 3 RMS(Cart)= 0.00430139 RMS(Int)= 0.01590228 Iteration 4 RMS(Cart)= 0.00006481 RMS(Int)= 0.01590195 Iteration 5 RMS(Cart)= 0.00000123 RMS(Int)= 0.01590195 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.01590195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67629 -0.00619 0.03247 -0.04855 -0.01903 2.65726 R2 2.86702 -0.00303 0.00279 -0.01625 -0.01230 2.85472 R3 2.25296 -0.00938 -0.00317 -0.01934 -0.02251 2.23045 R4 2.67625 -0.00617 0.03245 -0.04850 -0.01899 2.65726 R5 2.86703 -0.00303 0.00278 -0.01624 -0.01229 2.85474 R6 2.25292 -0.00933 -0.00327 -0.01908 -0.02235 2.23057 R7 2.56340 -0.03274 0.07095 -0.19872 -0.12405 2.43935 R8 2.02575 -0.00095 0.00161 -0.00504 -0.00343 2.02231 R9 2.02575 -0.00095 0.00161 -0.00505 -0.00344 2.02231 A1 1.82856 -0.00195 -0.05473 0.05260 -0.01946 1.80911 A2 2.10739 0.00207 0.09008 -0.01651 0.03893 2.14632 A3 2.28144 0.00639 0.08931 -0.01086 0.04458 2.32602 A4 1.87488 -0.00694 0.02984 -0.07539 -0.04128 1.83360 A5 1.82858 -0.00195 -0.05472 0.05257 -0.01949 1.80909 A6 2.10739 0.00207 0.09008 -0.01646 0.03894 2.14633 A7 2.28136 0.00640 0.08939 -0.01084 0.04466 2.32602 A8 1.88111 0.00250 0.00491 0.00202 0.00647 1.88758 A9 2.12928 0.00090 0.02987 0.03860 0.03651 2.16580 A10 2.04799 0.00738 0.06221 0.08366 0.11664 2.16462 A11 1.88113 0.00250 0.00491 0.00201 0.00645 1.88758 A12 2.12925 0.00090 0.02986 0.03861 0.03651 2.16576 A13 2.04798 0.00738 0.06221 0.08368 0.11667 2.16464 D1 -0.46763 -0.00908 -0.16462 0.07008 -0.09874 -0.56637 D2 2.33091 0.00843 0.06419 0.13204 0.18855 2.51946 D3 0.28395 0.00686 0.09524 -0.02534 0.06667 0.35062 D4 -2.16426 -0.01038 -0.03940 -0.22049 -0.25828 -2.42255 D5 -2.46632 -0.01161 -0.15698 -0.09672 -0.26038 -2.72671 D6 1.36865 -0.02885 -0.29162 -0.29188 -0.58534 0.78331 D7 0.46765 0.00908 0.16463 -0.07008 0.09874 0.56640 D8 -2.33072 -0.00844 -0.06426 -0.13213 -0.18868 -2.51940 D9 -0.28401 -0.00686 -0.09526 0.02532 -0.06671 -0.35072 D10 2.16423 0.01037 0.03938 0.22047 0.25824 2.42247 D11 2.46609 0.01162 0.15699 0.09681 0.26049 2.72658 D12 -1.36885 0.02885 0.29163 0.29195 0.58544 -0.78341 D13 0.00003 0.00000 0.00001 0.00001 0.00002 0.00006 D14 2.48531 0.01347 0.11135 0.16614 0.28821 2.77352 D15 -2.48528 -0.01347 -0.11134 -0.16611 -0.28816 -2.77344 D16 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.032743 0.000450 NO RMS Force 0.010914 0.000300 NO Maximum Displacement 0.172894 0.001800 NO RMS Displacement 0.090650 0.001200 NO Predicted change in Energy=-4.871465D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200351 0.299619 -0.329225 2 8 0 0.193551 0.247725 -0.151365 3 6 0 0.634053 1.571191 -0.329362 4 6 0 -0.514741 2.402476 0.191541 5 6 0 -1.575638 1.667097 0.191572 6 1 0 -0.395934 3.282199 0.789220 7 1 0 -2.441102 1.864561 0.789258 8 8 0 1.661848 1.842698 -0.842377 9 8 0 -1.815257 -0.567577 -0.842043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406161 0.000000 3 C 2.232025 1.406160 0.000000 4 C 2.272283 2.293951 1.510663 0.000000 5 C 1.510651 2.293960 2.272291 1.290848 0.000000 6 H 3.285391 3.231134 2.289028 1.070162 2.087449 7 H 2.288998 3.231149 3.285416 2.087460 1.070163 8 O 3.291900 2.275375 1.180366 2.473838 3.403117 9 O 1.180305 2.275316 3.291852 3.403065 2.473771 6 7 8 9 6 H 0.000000 7 H 2.488456 0.000000 8 O 2.994785 4.415531 0.000000 9 O 4.415458 2.994682 4.230802 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116014 -0.151739 0.030257 2 8 0 0.000004 -0.843688 0.533249 3 6 0 1.116011 -0.151708 0.030281 4 6 0 0.645395 1.282147 -0.038160 5 6 0 -0.645453 1.282119 -0.038223 6 1 0 1.244159 2.123974 0.241223 7 1 0 -1.244297 2.123916 0.241080 8 8 0 2.115430 -0.691435 -0.290840 9 8 0 -2.115372 -0.691476 -0.290813 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0871679 2.6108088 1.9305827 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.5247790556 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 4.49D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008571 0.000004 -0.000019 Ang= -0.98 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446930. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.069275271 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044497 0.002614627 0.002260466 2 8 -0.001834253 0.002662368 -0.023986476 3 6 -0.002370640 0.000897429 0.002219911 4 6 0.032232436 0.013227019 0.021277776 5 6 -0.023691755 -0.025539321 0.021284887 6 1 0.003421256 0.008465046 -0.017008921 7 1 -0.009124758 -0.000232616 -0.017005983 8 8 0.010360970 0.005699071 0.005505242 9 8 -0.009037755 -0.007793623 0.005453098 ------------------------------------------------------------------- Cartesian Forces: Max 0.032232436 RMS 0.013648788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041597155 RMS 0.009137585 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.24D-02 DEPred=-4.87D-02 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 1.4270D+00 3.3901D+00 Trust test= 8.70D-01 RLast= 1.13D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00714 0.00719 0.01012 0.01103 Eigenvalues --- 0.06275 0.14037 0.14283 0.20773 0.22124 Eigenvalues --- 0.24939 0.25132 0.28411 0.29738 0.31804 Eigenvalues --- 0.31812 0.36094 0.39006 0.39989 0.40989 Eigenvalues --- 0.66389 RFO step: Lambda=-3.21555352D-02 EMin= 4.95158364D-03 Quartic linear search produced a step of 0.34511. Iteration 1 RMS(Cart)= 0.07726537 RMS(Int)= 0.06343875 Iteration 2 RMS(Cart)= 0.03510638 RMS(Int)= 0.01003566 Iteration 3 RMS(Cart)= 0.00241949 RMS(Int)= 0.00973527 Iteration 4 RMS(Cart)= 0.00001511 RMS(Int)= 0.00973526 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00973526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65726 0.00577 -0.00657 0.01620 0.00377 2.66103 R2 2.85472 -0.00074 -0.00425 -0.00483 -0.00679 2.84793 R3 2.23045 0.00807 -0.00777 0.00634 -0.00142 2.22903 R4 2.65726 0.00576 -0.00656 0.01618 0.00376 2.66102 R5 2.85474 -0.00075 -0.00424 -0.00486 -0.00681 2.84793 R6 2.23057 0.00794 -0.00771 0.00605 -0.00167 2.22890 R7 2.43935 0.04160 -0.04281 0.11285 0.07724 2.51659 R8 2.02231 -0.00216 -0.00119 -0.00761 -0.00879 2.01352 R9 2.02231 -0.00216 -0.00119 -0.00761 -0.00879 2.01352 A1 1.80911 0.00048 -0.00671 0.02745 0.01627 1.82537 A2 2.14632 0.00376 0.01344 -0.00190 0.00588 2.15220 A3 2.32602 -0.00448 0.01539 -0.03331 -0.02398 2.30204 A4 1.83360 0.01099 -0.01425 0.08542 0.06489 1.89849 A5 1.80909 0.00048 -0.00673 0.02749 0.01629 1.82538 A6 2.14633 0.00375 0.01344 -0.00193 0.00586 2.15219 A7 2.32602 -0.00449 0.01541 -0.03334 -0.02398 2.30204 A8 1.88758 -0.00262 0.00223 0.00994 0.00661 1.89419 A9 2.16580 -0.00234 0.01260 0.00224 -0.01143 2.15436 A10 2.16462 0.00712 0.04025 0.05123 0.06677 2.23139 A11 1.88758 -0.00262 0.00223 0.00995 0.00662 1.89420 A12 2.16576 -0.00234 0.01260 0.00226 -0.01141 2.15435 A13 2.16464 0.00711 0.04026 0.05121 0.06676 2.23140 D1 -0.56637 0.00727 -0.03407 0.21403 0.18258 -0.38379 D2 2.51946 0.00309 0.06507 0.08878 0.15732 2.67678 D3 0.35062 -0.00712 0.02301 -0.14227 -0.11860 0.23202 D4 -2.42255 -0.01456 -0.08914 -0.32522 -0.40670 -2.82925 D5 -2.72671 -0.00273 -0.08986 0.00017 -0.09187 -2.81858 D6 0.78331 -0.01017 -0.20201 -0.18278 -0.37997 0.40333 D7 0.56640 -0.00727 0.03408 -0.21405 -0.18260 0.38379 D8 -2.51940 -0.00309 -0.06512 -0.08874 -0.15732 -2.67673 D9 -0.35072 0.00712 -0.02302 0.14236 0.11868 -0.23204 D10 2.42247 0.01456 0.08912 0.32528 0.40675 2.82923 D11 2.72658 0.00273 0.08990 -0.00015 0.09193 2.81850 D12 -0.78341 0.01017 0.20204 0.18277 0.38000 -0.40342 D13 0.00006 0.00000 0.00001 -0.00006 -0.00005 0.00001 D14 2.77352 0.00497 0.09946 0.16998 0.28318 3.05671 D15 -2.77344 -0.00497 -0.09945 -0.17006 -0.28324 -3.05668 D16 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.041597 0.000450 NO RMS Force 0.009138 0.000300 NO Maximum Displacement 0.358927 0.001800 NO RMS Displacement 0.103634 0.001200 NO Predicted change in Energy=-2.791102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217759 0.274220 -0.310990 2 8 0 0.189913 0.252977 -0.341301 3 6 0 0.663953 1.578595 -0.311110 4 6 0 -0.469905 2.373694 0.283376 5 6 0 -1.564387 1.615016 0.283438 6 1 0 -0.349965 3.348299 0.696985 7 1 0 -2.519083 1.844703 0.697094 8 8 0 1.702167 1.905764 -0.765264 9 8 0 -1.888507 -0.583279 -0.765007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408158 0.000000 3 C 2.289592 1.408151 0.000000 4 C 2.306588 2.307168 1.507060 0.000000 5 C 1.507060 2.307167 2.306581 1.331723 0.000000 6 H 3.349484 3.309158 2.275113 1.065511 2.156413 7 H 2.275103 3.309157 3.349479 2.156415 1.065510 8 O 3.375539 2.279991 1.179484 2.456929 3.443064 9 O 1.179551 2.280062 3.375615 3.443142 2.456988 6 7 8 9 6 H 0.000000 7 H 2.639295 0.000000 8 O 2.903502 4.467793 0.000000 9 O 4.467868 2.903526 4.369013 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144788 -0.157243 0.039593 2 8 0 0.000003 -0.908040 0.369244 3 6 0 1.144805 -0.157272 0.039603 4 6 0 0.665891 1.271337 0.008784 5 6 0 -0.665831 1.271351 0.008770 6 1 0 1.319683 2.110999 0.062043 7 1 0 -1.319612 2.111023 0.062002 8 8 0 2.184472 -0.645440 -0.228665 9 8 0 -2.184541 -0.645403 -0.228646 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4294161 2.4998768 1.8514292 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.6913017046 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 4.07D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009559 -0.000003 0.000014 Ang= -1.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.091958745 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015553726 0.015923868 0.002287112 2 8 -0.003479014 0.004991003 -0.014981394 3 6 -0.020477406 -0.009000969 0.002330486 4 6 -0.011789833 -0.014106621 0.006447049 5 6 0.017342090 0.006087739 0.006441614 6 1 -0.000152358 0.002335169 -0.005895828 7 1 -0.002133382 0.000962099 -0.005894693 8 8 0.012682420 0.003392176 0.004607779 9 8 -0.007546242 -0.010584462 0.004657877 ------------------------------------------------------------------- Cartesian Forces: Max 0.020477406 RMS 0.009606186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018955179 RMS 0.005199753 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 5 6 DE= -2.27D-02 DEPred=-2.79D-02 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 9.81D-01 DXNew= 2.4000D+00 2.9436D+00 Trust test= 8.13D-01 RLast= 9.81D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00567 0.00657 0.00757 0.01623 Eigenvalues --- 0.05832 0.14871 0.15886 0.20998 0.22407 Eigenvalues --- 0.24873 0.24878 0.28711 0.29729 0.31731 Eigenvalues --- 0.31812 0.35975 0.39570 0.40989 0.44523 Eigenvalues --- 0.65508 RFO step: Lambda=-1.45426563D-02 EMin= 4.61154613D-03 Quartic linear search produced a step of 0.51407. Iteration 1 RMS(Cart)= 0.08558810 RMS(Int)= 0.05665749 Iteration 2 RMS(Cart)= 0.04394164 RMS(Int)= 0.00603549 Iteration 3 RMS(Cart)= 0.00296469 RMS(Int)= 0.00548973 Iteration 4 RMS(Cart)= 0.00000722 RMS(Int)= 0.00548973 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00548973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66103 -0.00745 0.00194 -0.02284 -0.02470 2.63633 R2 2.84793 -0.00304 -0.00349 -0.01142 -0.01341 2.83452 R3 2.22903 0.01019 -0.00073 0.04037 0.03963 2.26866 R4 2.66102 -0.00743 0.00193 -0.02280 -0.02466 2.63636 R5 2.84793 -0.00303 -0.00350 -0.01140 -0.01341 2.83453 R6 2.22890 0.01033 -0.00086 0.04080 0.03995 2.26885 R7 2.51659 -0.01896 0.03971 -0.07514 -0.03078 2.48582 R8 2.01352 -0.00017 -0.00452 0.00183 -0.00269 2.01083 R9 2.01352 -0.00017 -0.00452 0.00183 -0.00269 2.01083 A1 1.82537 0.00267 0.00836 0.03293 0.03181 1.85719 A2 2.15220 0.00058 0.00303 -0.00205 0.00269 2.15489 A3 2.30204 -0.00312 -0.01233 -0.02073 -0.03121 2.27083 A4 1.89849 -0.00410 0.03336 -0.00706 0.00879 1.90728 A5 1.82538 0.00266 0.00837 0.03290 0.03179 1.85717 A6 2.15219 0.00059 0.00301 -0.00201 0.00271 2.15490 A7 2.30204 -0.00312 -0.01233 -0.02072 -0.03121 2.27083 A8 1.89419 0.00045 0.00340 0.00637 0.00235 1.89655 A9 2.15436 -0.00132 -0.00588 -0.00900 -0.02328 2.13109 A10 2.23139 0.00097 0.03432 -0.00171 0.02411 2.25550 A11 1.89420 0.00045 0.00340 0.00635 0.00235 1.89655 A12 2.15435 -0.00132 -0.00587 -0.00899 -0.02326 2.13109 A13 2.23140 0.00097 0.03432 -0.00171 0.02410 2.25550 D1 -0.38379 0.00519 0.09386 0.15787 0.25287 -0.13092 D2 2.67678 0.00650 0.08088 0.27193 0.35673 3.03351 D3 0.23202 -0.00232 -0.06097 -0.09074 -0.15221 0.07981 D4 -2.82925 -0.00366 -0.20908 -0.03688 -0.24209 -3.07134 D5 -2.81858 -0.00409 -0.04723 -0.22048 -0.26811 -3.08669 D6 0.40333 -0.00542 -0.19533 -0.16662 -0.35799 0.04534 D7 0.38379 -0.00519 -0.09387 -0.15785 -0.25286 0.13093 D8 -2.67673 -0.00650 -0.08088 -0.27203 -0.35683 -3.03356 D9 -0.23204 0.00232 0.06101 0.09067 0.15219 -0.07985 D10 2.82923 0.00366 0.20910 0.03686 0.24209 3.07132 D11 2.81850 0.00409 0.04726 0.22054 0.26821 3.08671 D12 -0.40342 0.00542 0.19535 0.16673 0.35811 -0.04530 D13 0.00001 0.00000 -0.00003 0.00005 0.00002 0.00003 D14 3.05671 0.00128 0.14558 -0.05729 0.09537 -3.13111 D15 -3.05668 -0.00127 -0.14561 0.05733 -0.09536 3.13114 D16 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.018955 0.000450 NO RMS Force 0.005200 0.000300 NO Maximum Displacement 0.495979 0.001800 NO RMS Displacement 0.122207 0.001200 NO Predicted change in Energy=-1.346682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220890 0.291092 -0.339913 2 8 0 0.148858 0.312124 -0.603762 3 6 0 0.649216 1.587434 -0.340067 4 6 0 -0.468743 2.357691 0.297717 5 6 0 -1.549843 1.608292 0.297784 6 1 0 -0.337452 3.349607 0.659854 7 1 0 -2.524726 1.833429 0.659988 8 8 0 1.777377 1.919183 -0.582332 9 8 0 -1.927369 -0.648862 -0.582049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395088 0.000000 3 C 2.275478 1.395102 0.000000 4 C 2.289788 2.319147 1.499966 0.000000 5 C 1.499961 2.319143 2.289793 1.315437 0.000000 6 H 3.336841 3.325586 2.253577 1.064085 2.152478 7 H 2.253574 3.325581 3.336845 2.152477 1.064085 8 O 3.420388 2.288050 1.200624 2.451904 3.455669 9 O 1.200524 2.287944 3.420288 3.455566 2.451811 6 7 8 9 6 H 0.000000 7 H 2.661384 0.000000 8 O 2.839303 4.478706 0.000000 9 O 4.478606 2.839236 4.507772 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137750 -0.162230 -0.002073 2 8 0 -0.000006 -0.963428 0.097374 3 6 0 1.137728 -0.162194 -0.002091 4 6 0 0.657682 1.258822 0.010819 5 6 0 -0.657755 1.258799 0.010806 6 1 0 1.330642 2.083080 0.009680 7 1 0 -1.330742 2.083035 0.009651 8 8 0 2.253931 -0.601097 -0.056441 9 8 0 -2.253841 -0.601138 -0.056445 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8389593 2.4322410 1.7974332 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.1742572939 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.69D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004976 0.000002 -0.000014 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.101794928 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013493562 -0.023624034 0.001114885 2 8 -0.005824390 0.008442983 -0.005483647 3 6 0.027005780 0.004373520 0.001089074 4 6 0.001286952 -0.001276455 -0.003384280 5 6 0.000749971 -0.001648138 -0.003376997 6 1 0.000138196 0.000514836 -0.000017464 7 1 -0.000530731 0.000051138 -0.000016342 8 8 -0.026213240 -0.008318907 0.005054832 9 8 0.016881024 0.021485058 0.005019939 ------------------------------------------------------------------- Cartesian Forces: Max 0.027005780 RMS 0.010903575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027949771 RMS 0.006629432 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.84D-03 DEPred=-1.35D-02 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 9.88D-01 DXNew= 4.0363D+00 2.9645D+00 Trust test= 7.30D-01 RLast= 9.88D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00491 0.00721 0.00976 0.01352 Eigenvalues --- 0.05451 0.14840 0.15998 0.21995 0.22663 Eigenvalues --- 0.24959 0.24990 0.28882 0.29695 0.31747 Eigenvalues --- 0.31812 0.36542 0.39933 0.40989 0.56152 Eigenvalues --- 0.66436 RFO step: Lambda=-5.03672978D-03 EMin= 4.56136899D-03 Quartic linear search produced a step of 0.05406. Iteration 1 RMS(Cart)= 0.05115929 RMS(Int)= 0.00321908 Iteration 2 RMS(Cart)= 0.00399813 RMS(Int)= 0.00125336 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00125333 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63633 -0.00387 -0.00134 -0.00791 -0.00971 2.62663 R2 2.83452 -0.00254 -0.00073 -0.00907 -0.00961 2.82490 R3 2.26866 -0.02777 0.00214 -0.05480 -0.05266 2.21600 R4 2.63636 -0.00390 -0.00133 -0.00796 -0.00976 2.62660 R5 2.83453 -0.00255 -0.00072 -0.00910 -0.00964 2.82489 R6 2.26885 -0.02795 0.00216 -0.05516 -0.05300 2.21585 R7 2.48582 0.00111 -0.00166 0.00427 0.00317 2.48899 R8 2.01083 0.00049 -0.00015 0.00185 0.00170 2.01253 R9 2.01083 0.00049 -0.00015 0.00185 0.00171 2.01253 A1 1.85719 -0.00144 0.00172 -0.01423 -0.01525 1.84194 A2 2.15489 -0.00014 0.00015 0.00433 0.00565 2.16055 A3 2.27083 0.00164 -0.00169 0.00992 0.00945 2.28029 A4 1.90728 0.00358 0.00048 0.03329 0.02897 1.93625 A5 1.85717 -0.00143 0.00172 -0.01420 -0.01522 1.84196 A6 2.15490 -0.00015 0.00015 0.00430 0.00563 2.16053 A7 2.27083 0.00164 -0.00169 0.00992 0.00946 2.28029 A8 1.89655 -0.00007 0.00013 0.00733 0.00574 1.90229 A9 2.13109 -0.00009 -0.00126 -0.00680 -0.00737 2.12371 A10 2.25550 0.00017 0.00130 -0.00033 0.00166 2.25716 A11 1.89655 -0.00007 0.00013 0.00734 0.00574 1.90229 A12 2.13109 -0.00010 -0.00126 -0.00680 -0.00738 2.12371 A13 2.25550 0.00017 0.00130 -0.00033 0.00166 2.25716 D1 -0.13092 0.00366 0.01367 0.12629 0.14046 0.00954 D2 3.03351 0.00098 0.01929 0.12528 0.14556 -3.10412 D3 0.07981 -0.00242 -0.00823 -0.07830 -0.08545 -0.00564 D4 -3.07134 -0.00190 -0.01309 -0.05715 -0.06968 -3.14102 D5 -3.08669 0.00046 -0.01449 -0.07735 -0.09114 3.10535 D6 0.04534 0.00099 -0.01935 -0.05619 -0.07538 -0.03003 D7 0.13093 -0.00366 -0.01367 -0.12637 -0.14054 -0.00961 D8 -3.03356 -0.00098 -0.01929 -0.12511 -0.14539 3.10424 D9 -0.07985 0.00243 0.00823 0.07855 0.08569 0.00584 D10 3.07132 0.00190 0.01309 0.05725 0.06978 3.14110 D11 3.08671 -0.00046 0.01450 0.07732 0.09112 -3.10536 D12 -0.04530 -0.00099 0.01936 0.05602 0.07521 0.02991 D13 0.00003 0.00000 0.00000 -0.00015 -0.00015 -0.00012 D14 -3.13111 -0.00058 0.00516 -0.02324 -0.01743 3.13464 D15 3.13114 0.00057 -0.00516 0.02310 0.01729 -3.13475 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.027950 0.000450 NO RMS Force 0.006629 0.000300 NO Maximum Displacement 0.190034 0.001800 NO RMS Displacement 0.051037 0.001200 NO Predicted change in Energy=-2.856200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229023 0.289981 -0.345919 2 8 0 0.111791 0.365647 -0.704323 3 6 0 0.653153 1.594648 -0.345977 4 6 0 -0.467345 2.357181 0.284618 5 6 0 -1.549808 1.606801 0.284742 6 1 0 -0.331229 3.345546 0.657183 7 1 0 -2.523043 1.826155 0.657428 8 8 0 1.777273 1.884931 -0.510372 9 8 0 -1.895341 -0.660898 -0.510160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389950 0.000000 3 C 2.290141 1.389938 0.000000 4 C 2.291516 2.297741 1.494866 0.000000 5 C 1.494875 2.297743 2.291504 1.317117 0.000000 6 H 3.338970 3.306019 2.245213 1.064987 2.155662 7 H 2.245222 3.306025 3.338958 2.155660 1.064987 8 O 3.407159 2.262670 1.172577 2.427620 3.432059 9 O 1.172658 2.262758 3.407238 3.432149 2.427699 6 7 8 9 6 H 0.000000 7 H 2.666945 0.000000 8 O 2.818220 4.456448 0.000000 9 O 4.456538 2.818281 4.468707 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145064 -0.164057 -0.010256 2 8 0 0.000004 -0.951862 -0.022293 3 6 0 1.145077 -0.164087 -0.010194 4 6 0 0.658592 1.249383 -0.002393 5 6 0 -0.658525 1.249402 -0.002329 6 1 0 1.333521 2.073131 0.007842 7 1 0 -1.333424 2.073176 0.007964 8 8 0 2.234316 -0.597223 0.019598 9 8 0 -2.234392 -0.597185 0.019598 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9683082 2.4630007 1.8200856 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3311838466 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.66D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000000 0.000015 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.102600577 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018007463 0.021976300 0.007184274 2 8 0.003186986 -0.004635489 -0.004379801 3 6 -0.027050951 -0.009163815 0.007172965 4 6 -0.002968660 0.002052382 0.000590220 5 6 -0.000893181 0.003502954 0.000566742 6 1 -0.000987028 0.000109895 0.000326131 7 1 0.000243254 0.000962785 0.000323344 8 8 0.026291842 0.007157250 -0.005899871 9 8 -0.015829725 -0.021962263 -0.005884005 ------------------------------------------------------------------- Cartesian Forces: Max 0.027050951 RMS 0.011139907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027804346 RMS 0.006553097 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.06D-04 DEPred=-2.86D-03 R= 2.82D-01 Trust test= 2.82D-01 RLast= 3.77D-01 DXMaxT set to 2.96D+00 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00487 0.00721 0.01269 0.01374 Eigenvalues --- 0.04834 0.14976 0.15999 0.22691 0.22903 Eigenvalues --- 0.24939 0.24985 0.28920 0.29838 0.31758 Eigenvalues --- 0.31812 0.36309 0.40026 0.40989 0.58881 Eigenvalues --- 1.00510 RFO step: Lambda=-6.91233888D-04 EMin= 4.56150001D-03 Quartic linear search produced a step of -0.40178. Iteration 1 RMS(Cart)= 0.02240947 RMS(Int)= 0.00093038 Iteration 2 RMS(Cart)= 0.00061563 RMS(Int)= 0.00064031 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00064031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62663 0.00116 0.00390 -0.00377 0.00026 2.62688 R2 2.82490 0.00353 0.00386 0.00237 0.00618 2.83109 R3 2.21600 0.02763 0.02116 0.00490 0.02606 2.24206 R4 2.62660 0.00118 0.00392 -0.00377 0.00028 2.62688 R5 2.82489 0.00354 0.00387 0.00238 0.00620 2.83109 R6 2.21585 0.02780 0.02130 0.00497 0.02626 2.24211 R7 2.48899 -0.00280 -0.00128 -0.01451 -0.01593 2.47306 R8 2.01253 0.00009 -0.00068 0.00266 0.00198 2.01451 R9 2.01253 0.00009 -0.00069 0.00266 0.00198 2.01451 A1 1.84194 0.00282 0.00613 -0.00015 0.00657 1.84851 A2 2.16055 -0.00200 -0.00227 -0.00432 -0.00781 2.15273 A3 2.28029 -0.00077 -0.00380 0.00615 0.00114 2.28143 A4 1.93625 -0.00421 -0.01164 -0.00188 -0.01146 1.92479 A5 1.84196 0.00281 0.00611 -0.00017 0.00656 1.84852 A6 2.16053 -0.00199 -0.00226 -0.00433 -0.00779 2.15274 A7 2.28029 -0.00077 -0.00380 0.00614 0.00115 2.28144 A8 1.90229 -0.00072 -0.00230 0.00075 -0.00089 1.90139 A9 2.12371 0.00141 0.00296 0.00860 0.01082 2.13454 A10 2.25716 -0.00069 -0.00067 -0.00912 -0.01050 2.24666 A11 1.90229 -0.00072 -0.00231 0.00073 -0.00090 1.90139 A12 2.12371 0.00141 0.00296 0.00860 0.01083 2.13454 A13 2.25716 -0.00068 -0.00067 -0.00912 -0.01049 2.24667 D1 0.00954 0.00077 -0.05643 0.06476 0.00795 0.01749 D2 -3.10412 -0.00096 -0.05848 0.00783 -0.05091 3.12816 D3 -0.00564 -0.00048 0.03433 -0.03925 -0.00530 -0.01094 D4 -3.14102 -0.00076 0.02800 -0.07259 -0.04503 3.09713 D5 3.10535 0.00140 0.03662 0.02287 0.05938 -3.11845 D6 -0.03003 0.00112 0.03029 -0.01048 0.01965 -0.01038 D7 -0.00961 -0.00077 0.05647 -0.06441 -0.00756 -0.01717 D8 3.10424 0.00095 0.05842 -0.00844 0.05024 -3.12871 D9 0.00584 0.00047 -0.03443 0.03821 0.00416 0.01000 D10 3.14110 0.00076 -0.02804 0.07216 0.04455 -3.09753 D11 -3.10536 -0.00139 -0.03661 -0.02286 -0.05936 3.11847 D12 0.02991 -0.00111 -0.03022 0.01109 -0.01897 0.01094 D13 -0.00012 0.00001 0.00006 0.00063 0.00069 0.00057 D14 3.13464 0.00032 0.00700 0.03741 0.04384 -3.10470 D15 -3.13475 -0.00032 -0.00695 -0.03681 -0.04318 3.10525 D16 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.027804 0.000450 NO RMS Force 0.006553 0.000300 NO Maximum Displacement 0.061183 0.001800 NO RMS Displacement 0.022496 0.001200 NO Predicted change in Energy=-1.075451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219620 0.284158 -0.327472 2 8 0 0.119331 0.354735 -0.694311 3 6 0 0.655185 1.583947 -0.327931 4 6 0 -0.467028 2.349305 0.303977 5 6 0 -1.542639 1.603841 0.303826 6 1 0 -0.350482 3.351807 0.647246 7 1 0 -2.522317 1.846577 0.646955 8 8 0 1.779762 1.895232 -0.542748 9 8 0 -1.905765 -0.659611 -0.542322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390087 0.000000 3 C 2.281304 1.390086 0.000000 4 C 2.286910 2.306232 1.498146 0.000000 5 C 1.498146 2.306228 2.286907 1.308685 0.000000 6 H 3.334059 3.317069 2.255585 1.066033 2.143493 7 H 2.255589 3.317061 3.334051 2.143498 1.066034 8 O 3.411480 2.270052 1.186473 2.443602 3.440922 9 O 1.186446 2.270024 3.411448 3.440895 2.443571 6 7 8 9 6 H 0.000000 7 H 2.642458 0.000000 8 O 2.841766 4.463815 0.000000 9 O 4.463793 2.841741 4.484455 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140656 -0.162000 0.010964 2 8 0 -0.000001 -0.956439 0.000324 3 6 0 1.140648 -0.161989 0.010688 4 6 0 0.654332 1.255016 0.004745 5 6 0 -0.654353 1.255007 0.004441 6 1 0 1.321217 2.086003 -0.029210 7 1 0 -1.321241 2.085979 -0.029805 8 8 0 2.242240 -0.602288 -0.008040 9 8 0 -2.242215 -0.602297 -0.008036 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8973580 2.4549759 1.8106373 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.4936701130 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.64D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000000 -0.000009 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103242303 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001090452 0.000519617 -0.003862215 2 8 0.001101377 -0.001578611 0.002562966 3 6 -0.000005103 0.001139170 -0.003691128 4 6 0.007609199 0.007119130 -0.000275763 5 6 -0.009306622 -0.004666785 -0.000172750 6 1 0.000888173 -0.001288227 0.000820189 7 1 0.000897844 -0.001288014 0.000831815 8 8 -0.000573157 -0.000314726 0.001871091 9 8 0.000478742 0.000358447 0.001915794 ------------------------------------------------------------------- Cartesian Forces: Max 0.009306622 RMS 0.003179135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009373110 RMS 0.001791916 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -6.42D-04 DEPred=-1.08D-03 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 4.9856D+00 4.5874D-01 Trust test= 5.97D-01 RLast= 1.53D-01 DXMaxT set to 2.96D+00 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00489 0.00719 0.01243 0.02075 Eigenvalues --- 0.06968 0.14952 0.15980 0.22002 0.22688 Eigenvalues --- 0.24983 0.25070 0.28912 0.29801 0.31812 Eigenvalues --- 0.31893 0.36247 0.40006 0.40989 0.64939 Eigenvalues --- 0.95980 RFO step: Lambda=-4.63832499D-04 EMin= 4.57076683D-03 Quartic linear search produced a step of -0.28149. Iteration 1 RMS(Cart)= 0.01792190 RMS(Int)= 0.00046015 Iteration 2 RMS(Cart)= 0.00041768 RMS(Int)= 0.00016525 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62688 0.00092 -0.00007 0.00069 0.00053 2.62742 R2 2.83109 -0.00011 -0.00174 0.00336 0.00166 2.83274 R3 2.24206 -0.00091 -0.00733 0.00979 0.00245 2.24451 R4 2.62688 0.00091 -0.00008 0.00069 0.00053 2.62741 R5 2.83109 -0.00011 -0.00174 0.00337 0.00165 2.83274 R6 2.24211 -0.00096 -0.00739 0.00978 0.00239 2.24450 R7 2.47306 0.00937 0.00449 0.01394 0.01853 2.49158 R8 2.01451 -0.00085 -0.00056 -0.00148 -0.00203 2.01248 R9 2.01451 -0.00085 -0.00056 -0.00148 -0.00204 2.01248 A1 1.84851 0.00064 -0.00185 0.00695 0.00510 1.85362 A2 2.15273 0.00037 0.00220 -0.00354 -0.00152 2.15121 A3 2.28143 -0.00094 -0.00032 -0.00263 -0.00312 2.27831 A4 1.92479 0.00106 0.00323 -0.00527 -0.00203 1.92276 A5 1.84852 0.00064 -0.00185 0.00691 0.00510 1.85362 A6 2.15274 0.00036 0.00219 -0.00360 -0.00152 2.15122 A7 2.28144 -0.00094 -0.00033 -0.00268 -0.00312 2.27832 A8 1.90139 -0.00116 0.00025 -0.00426 -0.00407 1.89732 A9 2.13454 -0.00005 -0.00305 0.00266 -0.00088 2.13366 A10 2.24666 0.00125 0.00296 0.00295 0.00541 2.25207 A11 1.90139 -0.00116 0.00025 -0.00430 -0.00405 1.89734 A12 2.13454 -0.00006 -0.00305 0.00262 -0.00088 2.13366 A13 2.24667 0.00125 0.00295 0.00291 0.00541 2.25208 D1 0.01749 -0.00125 -0.00224 -0.00216 -0.00440 0.01309 D2 3.12816 0.00084 0.01433 0.02156 0.03586 -3.11916 D3 -0.01094 0.00079 0.00149 0.00314 0.00465 -0.00629 D4 3.09713 0.00179 0.01268 0.03931 0.05197 -3.13408 D5 -3.11845 -0.00155 -0.01672 -0.02299 -0.03971 3.12502 D6 -0.01038 -0.00056 -0.00553 0.01317 0.00762 -0.00276 D7 -0.01717 0.00123 0.00213 0.00056 0.00267 -0.01449 D8 -3.12871 -0.00080 -0.01414 -0.01891 -0.03302 3.12146 D9 0.01000 -0.00073 -0.00117 0.00155 0.00037 0.01037 D10 -3.09753 -0.00176 -0.01254 -0.03735 -0.04986 3.13580 D11 3.11847 0.00154 0.01671 0.02300 0.03971 -3.12501 D12 0.01094 0.00051 0.00534 -0.01590 -0.01053 0.00041 D13 0.00057 -0.00004 -0.00019 -0.00284 -0.00303 -0.00246 D14 -3.10470 -0.00108 -0.01234 -0.04200 -0.05438 3.12410 D15 3.10525 0.00104 0.01215 0.03929 0.05149 -3.12645 D16 -0.00002 0.00000 0.00001 0.00012 0.00014 0.00012 Item Value Threshold Converged? Maximum Force 0.009373 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.039391 0.001800 NO RMS Displacement 0.017890 0.001200 NO Predicted change in Energy=-3.359738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223180 0.290295 -0.341436 2 8 0 0.118073 0.356561 -0.701677 3 6 0 0.651165 1.588728 -0.340164 4 6 0 -0.470286 2.362617 0.284736 5 6 0 -1.553609 1.611069 0.285811 6 1 0 -0.338711 3.350136 0.661069 7 1 0 -2.524199 1.834014 0.663148 8 8 0 1.786724 1.885714 -0.521904 9 8 0 -1.899549 -0.669144 -0.522364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390369 0.000000 3 C 2.280154 1.390365 0.000000 4 C 2.292043 2.311588 1.499019 0.000000 5 C 1.499022 2.311590 2.292024 1.318489 0.000000 6 H 3.339152 3.320726 2.254968 1.064957 2.154333 7 H 2.254974 3.320726 3.339122 2.154338 1.064956 8 O 3.411372 2.270467 1.187739 2.443808 3.447558 9 O 1.187743 2.270468 3.411353 3.447576 2.443807 6 7 8 9 6 H 0.000000 7 H 2.659885 0.000000 8 O 2.839266 4.471138 0.000000 9 O 4.471168 2.839265 4.485076 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140085 -0.161968 -0.004148 2 8 0 -0.000003 -0.957724 -0.014743 3 6 0 1.140069 -0.161978 -0.002970 4 6 0 0.659254 1.257837 -0.004125 5 6 0 -0.659235 1.257838 -0.002788 6 1 0 1.329961 2.084950 0.008801 7 1 0 -1.329922 2.084948 0.011402 8 8 0 2.242536 -0.603661 0.011390 9 8 0 -2.242540 -0.603650 0.011351 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8734449 2.4524058 1.8076087 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.1806254043 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.72D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000004 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103454174 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001643882 -0.003163678 -0.000051357 2 8 -0.000774875 0.001111553 0.000897839 3 6 0.003326496 0.000750608 -0.000828155 4 6 -0.002081936 -0.002908215 0.000534370 5 6 0.003322267 0.001111953 0.000080422 6 1 0.000021869 0.000076003 -0.000554872 7 1 -0.000093606 0.000025855 -0.000602425 8 8 -0.003238282 -0.000099132 0.000379646 9 8 0.001161949 0.003095051 0.000144532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003326496 RMS 0.001670065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003183828 RMS 0.001005314 Search for a local minimum. Step number 10 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.12D-04 DEPred=-3.36D-04 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.9856D+00 3.9223D-01 Trust test= 6.31D-01 RLast= 1.31D-01 DXMaxT set to 2.96D+00 ITU= 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00488 0.00716 0.01330 0.02559 Eigenvalues --- 0.06994 0.15126 0.15996 0.22696 0.23368 Eigenvalues --- 0.24999 0.25497 0.28911 0.30054 0.31786 Eigenvalues --- 0.31812 0.36647 0.40006 0.40989 0.68459 Eigenvalues --- 1.03500 RFO step: Lambda=-5.45527104D-05 EMin= 4.56225046D-03 Quartic linear search produced a step of -0.27340. Iteration 1 RMS(Cart)= 0.00912846 RMS(Int)= 0.00009473 Iteration 2 RMS(Cart)= 0.00008934 RMS(Int)= 0.00005550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62742 -0.00030 -0.00015 0.00036 0.00024 2.62766 R2 2.83274 -0.00091 -0.00045 -0.00164 -0.00208 2.83066 R3 2.24451 -0.00318 -0.00067 -0.00211 -0.00278 2.24173 R4 2.62741 -0.00030 -0.00014 0.00038 0.00024 2.62765 R5 2.83274 -0.00091 -0.00045 -0.00160 -0.00208 2.83066 R6 2.24450 -0.00318 -0.00065 -0.00211 -0.00277 2.24173 R7 2.49158 -0.00306 -0.00507 0.00074 -0.00435 2.48723 R8 2.01248 -0.00012 0.00056 -0.00096 -0.00041 2.01207 R9 2.01248 -0.00012 0.00056 -0.00096 -0.00041 2.01207 A1 1.85362 -0.00076 -0.00140 -0.00069 -0.00212 1.85150 A2 2.15121 0.00107 0.00042 0.00292 0.00337 2.15459 A3 2.27831 -0.00031 0.00085 -0.00215 -0.00126 2.27705 A4 1.92276 0.00022 0.00055 0.00083 0.00131 1.92407 A5 1.85362 -0.00076 -0.00140 -0.00069 -0.00212 1.85150 A6 2.15122 0.00107 0.00042 0.00283 0.00335 2.15458 A7 2.27832 -0.00031 0.00085 -0.00224 -0.00128 2.27705 A8 1.89732 0.00065 0.00111 0.00047 0.00148 1.89880 A9 2.13366 -0.00050 0.00024 -0.00226 -0.00194 2.13172 A10 2.25207 -0.00015 -0.00148 0.00195 0.00056 2.25264 A11 1.89734 0.00065 0.00111 0.00036 0.00146 1.89881 A12 2.13366 -0.00050 0.00024 -0.00233 -0.00195 2.13172 A13 2.25208 -0.00014 -0.00148 0.00189 0.00056 2.25264 D1 0.01309 -0.00009 0.00120 -0.01106 -0.00985 0.00324 D2 -3.11916 -0.00058 -0.00980 -0.01907 -0.02891 3.13511 D3 -0.00629 -0.00005 -0.00127 -0.00336 -0.00463 -0.01093 D4 -3.13408 -0.00045 -0.01421 0.00200 -0.01217 3.13693 D5 3.12502 0.00050 0.01086 0.00549 0.01631 3.14133 D6 -0.00276 0.00010 -0.00208 0.01085 0.00877 0.00600 D7 -0.01449 0.00018 -0.00073 0.01978 0.01902 0.00453 D8 3.12146 0.00038 0.00903 0.00486 0.01387 3.13533 D9 0.01037 -0.00021 -0.00010 -0.02200 -0.02208 -0.01170 D10 3.13580 0.00033 0.01363 -0.01253 0.00108 3.13687 D11 -3.12501 -0.00044 -0.01086 -0.00561 -0.01645 -3.14146 D12 0.00041 0.00010 0.00288 0.00386 0.00671 0.00712 D13 -0.00246 0.00015 0.00083 0.01528 0.01612 0.01366 D14 3.12410 0.00058 0.01487 0.00940 0.02432 -3.13476 D15 -3.12645 -0.00043 -0.01408 0.00502 -0.00910 -3.13555 D16 0.00012 0.00000 -0.00004 -0.00086 -0.00090 -0.00079 Item Value Threshold Converged? Maximum Force 0.003184 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.022652 0.001800 NO RMS Displacement 0.009125 0.001200 NO Predicted change in Energy=-6.184641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221536 0.286851 -0.333743 2 8 0 0.121039 0.352286 -0.689690 3 6 0 0.651243 1.589712 -0.341647 4 6 0 -0.467633 2.356756 0.293588 5 6 0 -1.550895 1.609183 0.288129 6 1 0 -0.337670 3.347156 0.662224 7 1 0 -2.525317 1.837077 0.651779 8 8 0 1.781556 1.894192 -0.533825 9 8 0 -1.904359 -0.663222 -0.529595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390499 0.000000 3 C 2.281406 1.390494 0.000000 4 C 2.290507 2.308954 1.497920 0.000000 5 C 1.497920 2.308957 2.290504 1.316188 0.000000 6 H 3.337460 3.317730 2.252624 1.064742 2.152304 7 H 2.252621 3.317731 3.337457 2.152308 1.064742 8 O 3.412058 2.271362 1.186275 2.440785 3.444135 9 O 1.186273 2.271370 3.412057 3.444137 2.440785 6 7 8 9 6 H 0.000000 7 H 2.658242 0.000000 8 O 2.834212 4.467446 0.000000 9 O 4.467447 2.834207 4.486240 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140699 -0.162709 0.003105 2 8 0 0.000004 -0.957867 0.000227 3 6 0 1.140697 -0.162707 -0.003417 4 6 0 0.658083 1.255318 0.003795 5 6 0 -0.658084 1.255318 -0.003619 6 1 0 1.329099 2.082000 0.007069 7 1 0 -1.329104 2.081995 -0.007254 8 8 0 2.243120 -0.600773 -0.000154 9 8 0 -2.243121 -0.600774 0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9001842 2.4515899 1.8089087 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3464537625 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.69D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 -0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103486667 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681120 0.000558841 -0.002137648 2 8 -0.000082041 0.000111841 -0.000010798 3 6 0.000933829 -0.000911903 0.002164884 4 6 -0.000771177 0.000198201 -0.001326472 5 6 0.000790803 -0.000229167 0.001181162 6 1 0.000018239 0.000130412 -0.000093789 7 1 -0.000055846 -0.000075478 0.000164697 8 8 -0.000576756 0.000153945 -0.000620833 9 8 0.000424069 0.000063307 0.000678797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164884 RMS 0.000808988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859577 RMS 0.000338597 Search for a local minimum. Step number 11 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.25D-05 DEPred=-6.18D-05 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 4.9856D+00 1.8568D-01 Trust test= 5.25D-01 RLast= 6.19D-02 DXMaxT set to 2.96D+00 ITU= 1 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00575 0.00734 0.02136 0.04341 Eigenvalues --- 0.07026 0.14845 0.16000 0.22693 0.23265 Eigenvalues --- 0.24110 0.24998 0.28913 0.29817 0.31769 Eigenvalues --- 0.31812 0.36545 0.40008 0.40989 0.68182 Eigenvalues --- 1.00373 RFO step: Lambda=-1.26021114D-04 EMin= 4.56423170D-03 Quartic linear search produced a step of -0.32238. Iteration 1 RMS(Cart)= 0.01462888 RMS(Int)= 0.00022345 Iteration 2 RMS(Cart)= 0.00022109 RMS(Int)= 0.00010901 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62766 -0.00017 -0.00008 0.00039 0.00030 2.62796 R2 2.83066 0.00000 0.00067 -0.00352 -0.00292 2.82774 R3 2.24173 -0.00041 0.00090 -0.00321 -0.00232 2.23941 R4 2.62765 -0.00016 -0.00008 0.00037 0.00035 2.62800 R5 2.83066 0.00000 0.00067 -0.00357 -0.00284 2.82782 R6 2.24173 -0.00041 0.00089 -0.00320 -0.00231 2.23943 R7 2.48723 -0.00042 0.00140 -0.00299 -0.00161 2.48562 R8 2.01207 0.00009 0.00013 -0.00173 -0.00159 2.01048 R9 2.01207 0.00009 0.00013 -0.00173 -0.00159 2.01048 A1 1.85150 0.00002 0.00068 -0.00174 -0.00135 1.85015 A2 2.15459 -0.00003 -0.00109 0.00648 0.00542 2.16001 A3 2.27705 0.00002 0.00041 -0.00456 -0.00413 2.27292 A4 1.92407 -0.00006 -0.00042 0.00096 0.00041 1.92448 A5 1.85150 0.00002 0.00068 -0.00178 -0.00129 1.85021 A6 2.15458 -0.00003 -0.00108 0.00659 0.00533 2.15991 A7 2.27705 0.00002 0.00041 -0.00446 -0.00421 2.27283 A8 1.89880 0.00002 -0.00048 0.00145 0.00089 1.89970 A9 2.13172 -0.00005 0.00062 -0.00409 -0.00340 2.12833 A10 2.25264 0.00003 -0.00018 0.00263 0.00253 2.25516 A11 1.89881 0.00001 -0.00047 0.00156 0.00071 1.89952 A12 2.13172 -0.00004 0.00063 -0.00405 -0.00346 2.12826 A13 2.25264 0.00003 -0.00018 0.00270 0.00248 2.25512 D1 0.00324 -0.00021 0.00318 -0.04018 -0.03697 -0.03374 D2 3.13511 0.00055 0.00932 -0.02223 -0.01276 3.12235 D3 -0.01093 0.00069 0.00149 0.04543 0.04688 0.03596 D4 3.13693 0.00031 0.00392 0.01308 0.01703 -3.12922 D5 3.14133 -0.00015 -0.00526 0.02566 0.02044 -3.12142 D6 0.00600 -0.00053 -0.00283 -0.00669 -0.00942 -0.00342 D7 0.00453 -0.00028 -0.00613 0.02185 0.01572 0.02025 D8 3.13533 0.00056 -0.00447 0.05204 0.04772 -3.10014 D9 -0.01170 0.00073 0.00712 0.00797 0.01505 0.00335 D10 3.13687 0.00033 -0.00035 0.00885 0.00849 -3.13782 D11 -3.14146 -0.00019 0.00530 -0.02524 -0.01988 3.12185 D12 0.00712 -0.00059 -0.00216 -0.02436 -0.02644 -0.01932 D13 0.01366 -0.00086 -0.00520 -0.03221 -0.03742 -0.02376 D14 -3.13476 -0.00044 -0.00784 0.00304 -0.00476 -3.13952 D15 -3.13555 -0.00042 0.00293 -0.03320 -0.03027 3.11737 D16 -0.00079 -0.00001 0.00029 0.00204 0.00240 0.00161 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.037883 0.001800 NO RMS Displacement 0.014613 0.001200 NO Predicted change in Energy=-7.317927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224019 0.290106 -0.341973 2 8 0 0.126389 0.344477 -0.669644 3 6 0 0.655218 1.584666 -0.328670 4 6 0 -0.467729 2.356092 0.290328 5 6 0 -1.545985 1.602849 0.300040 6 1 0 -0.339475 3.351522 0.643243 7 1 0 -2.520756 1.828468 0.661701 8 8 0 1.776854 1.903018 -0.540657 9 8 0 -1.914068 -0.651207 -0.547149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390656 0.000000 3 C 2.282015 1.390680 0.000000 4 C 2.289121 2.306754 1.496418 0.000000 5 C 1.496375 2.306647 2.289302 1.315335 0.000000 6 H 3.335467 3.314064 2.248513 1.063898 2.152049 7 H 2.248432 3.313922 3.335728 2.152028 1.063898 8 O 3.412653 2.273702 1.185054 2.435973 3.440659 9 O 1.185046 2.273732 3.412929 3.440510 2.435976 6 7 8 9 6 H 0.000000 7 H 2.660454 0.000000 8 O 2.824647 4.463258 0.000000 9 O 4.462982 2.824566 4.488542 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140894 -0.164099 -0.003088 2 8 0 0.000022 -0.958785 0.023580 3 6 0 1.141093 -0.163983 0.008217 4 6 0 0.657551 1.252117 -0.002491 5 6 0 -0.657720 1.252057 0.010391 6 1 0 1.329966 2.076425 -0.018443 7 1 0 -1.330373 2.076315 0.006280 8 8 0 2.244275 -0.596151 -0.015739 9 8 0 -2.244267 -0.596225 -0.016091 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9341395 2.4493091 1.8102345 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.4946091314 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.67D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000000 -0.000017 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103361925 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002140344 0.000381494 0.004944876 2 8 0.000504715 -0.000654358 -0.001803586 3 6 -0.003321187 0.001065590 -0.002511095 4 6 0.000206380 -0.000272874 0.001659030 5 6 -0.001010749 0.001499463 -0.002697153 6 1 -0.000022141 0.000532788 0.000890818 7 1 -0.000604603 0.000388685 0.000458981 8 8 0.002529453 -0.001116092 0.000654612 9 8 -0.000422212 -0.001824698 -0.001596482 ------------------------------------------------------------------- Cartesian Forces: Max 0.004944876 RMS 0.001731342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977163 RMS 0.000963322 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= 1.25D-04 DEPred=-7.32D-05 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.05D-01 DXMaxT set to 1.48D+00 ITU= -1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00457 0.00589 0.01228 0.02585 0.06476 Eigenvalues --- 0.07163 0.14806 0.15996 0.22048 0.22690 Eigenvalues --- 0.24995 0.25730 0.28912 0.30313 0.31812 Eigenvalues --- 0.31847 0.36558 0.40006 0.40989 0.67435 Eigenvalues --- 1.02203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-8.84488380D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.26859 0.73141 Iteration 1 RMS(Cart)= 0.01267159 RMS(Int)= 0.00015061 Iteration 2 RMS(Cart)= 0.00018295 RMS(Int)= 0.00002546 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62796 -0.00024 -0.00022 -0.00034 -0.00058 2.62738 R2 2.82774 0.00121 0.00214 0.00095 0.00310 2.83084 R3 2.23941 0.00197 0.00170 0.00011 0.00181 2.24122 R4 2.62800 -0.00024 -0.00026 -0.00034 -0.00063 2.62738 R5 2.82782 0.00119 0.00208 0.00094 0.00302 2.83084 R6 2.23943 0.00198 0.00169 0.00011 0.00180 2.24123 R7 2.48562 0.00044 0.00118 -0.00049 0.00072 2.48634 R8 2.01048 0.00079 0.00117 0.00086 0.00202 2.01250 R9 2.01048 0.00079 0.00117 0.00086 0.00202 2.01250 A1 1.85015 0.00069 0.00099 0.00029 0.00131 1.85146 A2 2.16001 -0.00168 -0.00396 -0.00168 -0.00560 2.15440 A3 2.27292 0.00101 0.00302 0.00134 0.00440 2.27732 A4 1.92448 -0.00049 -0.00030 -0.00005 -0.00041 1.92407 A5 1.85021 0.00070 0.00095 0.00028 0.00126 1.85147 A6 2.15991 -0.00167 -0.00390 -0.00167 -0.00550 2.15441 A7 2.27283 0.00100 0.00308 0.00133 0.00448 2.27731 A8 1.89970 -0.00044 -0.00065 -0.00019 -0.00081 1.89889 A9 2.12833 0.00051 0.00248 0.00071 0.00319 2.13151 A10 2.25516 -0.00006 -0.00185 -0.00052 -0.00237 2.25279 A11 1.89952 -0.00041 -0.00052 -0.00015 -0.00062 1.89890 A12 2.12826 0.00052 0.00253 0.00073 0.00327 2.13152 A13 2.25512 -0.00008 -0.00181 -0.00055 -0.00236 2.25276 D1 -0.03374 0.00097 0.02704 0.00750 0.03454 0.00080 D2 3.12235 -0.00047 0.00933 0.01048 0.01980 -3.14104 D3 0.03596 -0.00156 -0.03429 -0.00207 -0.03636 -0.00040 D4 -3.12922 -0.00049 -0.01246 -0.00076 -0.01322 3.14074 D5 -3.12142 -0.00002 -0.01495 -0.00536 -0.02031 3.14146 D6 -0.00342 0.00105 0.00689 -0.00405 0.00283 -0.00058 D7 0.02025 -0.00013 -0.01150 -0.00962 -0.02112 -0.00087 D8 -3.10014 -0.00152 -0.03491 -0.00693 -0.04185 3.14120 D9 0.00335 -0.00090 -0.01101 0.00826 -0.00274 0.00061 D10 -3.13782 -0.00061 -0.00621 0.00355 -0.00267 -3.14050 D11 3.12185 0.00057 0.01454 0.00529 0.01983 -3.14151 D12 -0.01932 0.00087 0.01934 0.00057 0.01990 0.00058 D13 -0.02376 0.00150 0.02737 -0.00373 0.02364 -0.00012 D14 -3.13952 0.00033 0.00348 -0.00519 -0.00171 -3.14123 D15 3.11737 0.00118 0.02214 0.00143 0.02356 3.14093 D16 0.00161 0.00000 -0.00176 -0.00002 -0.00178 -0.00017 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.039254 0.001800 NO RMS Displacement 0.012689 0.001200 NO Predicted change in Energy=-1.522672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222469 0.288388 -0.337467 2 8 0 0.120802 0.352618 -0.690416 3 6 0 0.652340 1.587925 -0.337497 4 6 0 -0.468612 2.357764 0.290884 5 6 0 -1.549925 1.608186 0.290989 6 1 0 -0.339254 3.349512 0.656755 7 1 0 -2.523921 1.835020 0.657102 8 8 0 1.781888 1.892933 -0.531665 9 8 0 -1.904420 -0.662354 -0.531465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390350 0.000000 3 C 2.281163 1.390349 0.000000 4 C 2.290293 2.308889 1.498014 0.000000 5 C 1.498016 2.308882 2.290279 1.315715 0.000000 6 H 3.337518 3.317815 2.252772 1.064969 2.152145 7 H 2.252780 3.317812 3.337501 2.152132 1.064969 8 O 3.411516 2.270899 1.186006 2.440780 3.443664 9 O 1.186003 2.270893 3.411510 3.443678 2.440788 6 7 8 9 6 H 0.000000 7 H 2.658280 0.000000 8 O 2.834292 4.467271 0.000000 9 O 4.467290 2.834316 4.485350 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140586 -0.162707 0.000062 2 8 0 -0.000007 -0.957788 -0.000524 3 6 0 1.140577 -0.162717 0.000143 4 6 0 0.657867 1.255393 -0.000009 5 6 0 -0.657848 1.255395 0.000045 6 1 0 1.329161 2.082147 -0.000578 7 1 0 -1.329119 2.082169 -0.000330 8 8 0 2.242672 -0.600893 0.000228 9 8 0 -2.242678 -0.600881 0.000229 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8995051 2.4525164 1.8093575 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3774565022 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.68D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000000 0.000019 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103513345 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103097 0.000082975 -0.000031654 2 8 -0.000009946 0.000016146 0.000090399 3 6 -0.000118924 -0.000043635 -0.000080760 4 6 0.000146708 0.000177451 0.000020560 5 6 -0.000226954 -0.000067500 0.000016882 6 1 0.000025488 -0.000091361 -0.000009954 7 1 0.000072334 -0.000052853 -0.000023061 8 8 0.000119394 0.000064492 0.000016147 9 8 -0.000111197 -0.000085716 0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226954 RMS 0.000089327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174925 RMS 0.000051854 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -1.51D-04 DEPred=-1.52D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 2.4928D+00 2.6489D-01 Trust test= 9.94D-01 RLast= 8.83D-02 DXMaxT set to 1.48D+00 ITU= 1 -1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00456 0.00587 0.01336 0.02619 0.06878 Eigenvalues --- 0.07159 0.14761 0.16000 0.22306 0.22694 Eigenvalues --- 0.25000 0.25924 0.28913 0.30432 0.31812 Eigenvalues --- 0.32317 0.36477 0.40008 0.40989 0.68713 Eigenvalues --- 1.02022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.60440454D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92272 0.02129 0.05599 Iteration 1 RMS(Cart)= 0.00029793 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62738 0.00001 0.00003 -0.00006 -0.00003 2.62735 R2 2.83084 -0.00002 -0.00008 -0.00001 -0.00009 2.83075 R3 2.24122 0.00013 -0.00001 0.00016 0.00015 2.24137 R4 2.62738 0.00001 0.00003 -0.00006 -0.00003 2.62734 R5 2.83084 -0.00002 -0.00007 -0.00001 -0.00008 2.83076 R6 2.24123 0.00013 -0.00001 0.00015 0.00014 2.24137 R7 2.48634 0.00017 0.00003 0.00023 0.00026 2.48660 R8 2.01250 -0.00009 -0.00007 -0.00018 -0.00024 2.01225 R9 2.01250 -0.00009 -0.00007 -0.00018 -0.00024 2.01226 A1 1.85146 0.00000 -0.00003 0.00002 0.00000 1.85146 A2 2.15440 0.00005 0.00013 0.00007 0.00020 2.15461 A3 2.27732 -0.00005 -0.00011 -0.00010 -0.00021 2.27712 A4 1.92407 0.00004 0.00001 0.00006 0.00007 1.92413 A5 1.85147 -0.00001 -0.00003 0.00001 -0.00001 1.85146 A6 2.15441 0.00005 0.00013 0.00007 0.00020 2.15461 A7 2.27731 -0.00005 -0.00011 -0.00008 -0.00019 2.27712 A8 1.89889 -0.00001 0.00001 -0.00004 -0.00002 1.89887 A9 2.13151 -0.00002 -0.00006 -0.00014 -0.00020 2.13131 A10 2.25279 0.00004 0.00004 0.00018 0.00022 2.25301 A11 1.89890 -0.00002 0.00001 -0.00005 -0.00004 1.89886 A12 2.13152 -0.00002 -0.00006 -0.00015 -0.00020 2.13132 A13 2.25276 0.00004 0.00004 0.00020 0.00024 2.25300 D1 0.00080 -0.00003 -0.00060 -0.00018 -0.00078 0.00003 D2 -3.14104 0.00000 -0.00082 0.00027 -0.00055 -3.14158 D3 -0.00040 0.00001 0.00019 0.00029 0.00047 0.00007 D4 3.14074 0.00002 0.00007 0.00049 0.00056 3.14130 D5 3.14146 -0.00001 0.00043 -0.00020 0.00022 -3.14151 D6 -0.00058 0.00000 0.00031 0.00000 0.00031 -0.00028 D7 -0.00087 0.00003 0.00075 0.00002 0.00077 -0.00010 D8 3.14120 -0.00001 0.00056 -0.00033 0.00023 3.14143 D9 0.00061 -0.00002 -0.00063 0.00017 -0.00046 0.00015 D10 -3.14050 -0.00003 -0.00027 -0.00101 -0.00128 3.14141 D11 -3.14151 0.00002 -0.00042 0.00055 0.00013 -3.14138 D12 0.00058 0.00001 -0.00006 -0.00063 -0.00069 -0.00012 D13 -0.00012 0.00001 0.00027 -0.00028 -0.00001 -0.00013 D14 -3.14123 -0.00001 0.00040 -0.00050 -0.00010 -3.14133 D15 3.14093 0.00002 -0.00013 0.00101 0.00089 -3.14136 D16 -0.00017 0.00000 0.00000 0.00079 0.00079 0.00062 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000975 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-1.683452D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3904 -DE/DX = 0.0 ! ! R2 R(1,5) 1.498 -DE/DX = 0.0 ! ! R3 R(1,9) 1.186 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3903 -DE/DX = 0.0 ! ! R5 R(3,4) 1.498 -DE/DX = 0.0 ! ! R6 R(3,8) 1.186 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.3157 -DE/DX = 0.0002 ! ! R8 R(4,6) 1.065 -DE/DX = -0.0001 ! ! R9 R(5,7) 1.065 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 106.0806 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.4383 -DE/DX = 0.0001 ! ! A3 A(5,1,9) 130.4811 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.2409 -DE/DX = 0.0 ! ! A5 A(2,3,4) 106.0813 -DE/DX = 0.0 ! ! A6 A(2,3,8) 123.4387 -DE/DX = 0.0001 ! ! A7 A(4,3,8) 130.48 -DE/DX = 0.0 ! ! A8 A(3,4,5) 108.7981 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.1266 -DE/DX = 0.0 ! ! A10 A(5,4,6) 129.0752 -DE/DX = 0.0 ! ! A11 A(1,5,4) 108.7991 -DE/DX = 0.0 ! ! A12 A(1,5,7) 122.1272 -DE/DX = 0.0 ! ! A13 A(4,5,7) 129.0738 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0459 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -179.9681 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.0231 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 179.9512 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) -180.0078 -DE/DX = 0.0 ! ! D6 D(9,1,5,7) -0.0334 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0499 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 179.9773 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0347 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) 180.0629 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -179.9951 -DE/DX = 0.0 ! ! D12 D(8,3,4,6) 0.033 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) -0.007 -DE/DX = 0.0 ! ! D14 D(3,4,5,7) -179.979 -DE/DX = 0.0 ! ! D15 D(6,4,5,1) -180.0377 -DE/DX = 0.0 ! ! D16 D(6,4,5,7) -0.0097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222469 0.288388 -0.337467 2 8 0 0.120802 0.352618 -0.690416 3 6 0 0.652340 1.587925 -0.337497 4 6 0 -0.468612 2.357764 0.290884 5 6 0 -1.549925 1.608186 0.290989 6 1 0 -0.339254 3.349512 0.656755 7 1 0 -2.523921 1.835020 0.657102 8 8 0 1.781888 1.892933 -0.531665 9 8 0 -1.904420 -0.662354 -0.531465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390350 0.000000 3 C 2.281163 1.390349 0.000000 4 C 2.290293 2.308889 1.498014 0.000000 5 C 1.498016 2.308882 2.290279 1.315715 0.000000 6 H 3.337518 3.317815 2.252772 1.064969 2.152145 7 H 2.252780 3.317812 3.337501 2.152132 1.064969 8 O 3.411516 2.270899 1.186006 2.440780 3.443664 9 O 1.186003 2.270893 3.411510 3.443678 2.440788 6 7 8 9 6 H 0.000000 7 H 2.658280 0.000000 8 O 2.834292 4.467271 0.000000 9 O 4.467290 2.834316 4.485350 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140586 -0.162707 0.000062 2 8 0 -0.000007 -0.957788 -0.000524 3 6 0 1.140577 -0.162717 0.000143 4 6 0 0.657867 1.255393 -0.000009 5 6 0 -0.657848 1.255395 0.000045 6 1 0 1.329161 2.082147 -0.000578 7 1 0 -1.329119 2.082169 -0.000330 8 8 0 2.242672 -0.600893 0.000228 9 8 0 -2.242678 -0.600881 0.000229 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8995051 2.4525164 1.8093575 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54917 -20.50771 -20.50728 -11.38165 -11.38075 Alpha occ. eigenvalues -- -11.25973 -11.25964 -1.53419 -1.47277 -1.42139 Alpha occ. eigenvalues -- -1.16635 -0.96173 -0.86321 -0.83344 -0.73607 Alpha occ. eigenvalues -- -0.70382 -0.68710 -0.67420 -0.64491 -0.60629 Alpha occ. eigenvalues -- -0.58456 -0.50050 -0.49933 -0.46721 -0.44753 Alpha virt. eigenvalues -- 0.02551 0.21104 0.24742 0.25831 0.29864 Alpha virt. eigenvalues -- 0.33598 0.37920 0.41165 0.53624 0.53657 Alpha virt. eigenvalues -- 0.64372 0.68240 0.86477 0.86619 0.96337 Alpha virt. eigenvalues -- 0.96853 0.97565 0.97632 1.05172 1.06315 Alpha virt. eigenvalues -- 1.08591 1.17239 1.24281 1.27265 1.30130 Alpha virt. eigenvalues -- 1.42443 1.55334 1.74135 1.76865 1.77960 Alpha virt. eigenvalues -- 1.87353 1.87506 1.89774 1.94636 1.96170 Alpha virt. eigenvalues -- 1.99201 2.10288 2.22938 2.49911 3.49020 Alpha virt. eigenvalues -- 3.75719 3.89748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.359184 0.194533 -0.085656 -0.077313 0.166982 0.002223 2 O 0.194533 8.606562 0.194535 -0.102518 -0.102518 0.001069 3 C -0.085656 0.194535 4.359192 0.166983 -0.077318 -0.018575 4 C -0.077313 -0.102518 0.166983 5.848654 0.187562 0.379763 5 C 0.166982 -0.102518 -0.077318 0.187562 5.848660 -0.021847 6 H 0.002223 0.001069 -0.018575 0.379763 -0.021847 0.347137 7 H -0.018575 0.001070 0.002223 -0.021848 0.379763 0.000139 8 O -0.001364 -0.043299 0.568289 -0.079295 0.004511 -0.001704 9 O 0.568294 -0.043300 -0.001364 0.004511 -0.079294 -0.000002 7 8 9 1 C -0.018575 -0.001364 0.568294 2 O 0.001070 -0.043299 -0.043300 3 C 0.002223 0.568289 -0.001364 4 C -0.021848 -0.079295 0.004511 5 C 0.379763 0.004511 -0.079294 6 H 0.000139 -0.001704 -0.000002 7 H 0.347140 -0.000002 -0.001704 8 O -0.000002 8.096786 -0.000001 9 O -0.001704 -0.000001 8.096780 Mulliken charges: 1 1 C 0.891692 2 O -0.706134 3 C 0.891691 4 C -0.306499 5 C -0.306501 6 H 0.311798 7 H 0.311795 8 O -0.543922 9 O -0.543920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.891692 2 O -0.706134 3 C 0.891691 4 C 0.005299 5 C 0.005294 8 O -0.543922 9 O -0.543920 Electronic spatial extent (au): = 613.4538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.9423 Z= -0.0002 Tot= 4.9423 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5283 YY= -37.2990 ZZ= -37.8491 XY= 0.0001 XZ= -0.0001 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9695 YY= 4.2598 ZZ= 3.7097 XY= 0.0001 XZ= -0.0001 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 6.0673 ZZZ= -0.0006 XYY= 0.0000 XXY= 14.5055 XXZ= -0.0086 XZZ= 0.0000 YZZ= -5.4202 YYZ= -0.0043 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.1782 YYYY= -196.0356 ZZZZ= -31.9593 XXXY= 0.0008 XXXZ= -0.0010 YYYX= 0.0002 YYYZ= -0.0148 ZZZX= -0.0002 ZZZY= -0.0016 XXYY= -108.5986 XXZZ= -80.2320 YYZZ= -44.4701 XXYZ= -0.0016 YYXZ= -0.0020 ZZXY= 0.0000 N-N= 2.753774565022D+02 E-N=-1.431788852758D+03 KE= 3.741279461298D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RHF|3-21G|C4H2O3|DL2613|30-Oct-201 5|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||maleic_ opt||0,1|C,-1.2224688423,0.2883876957,-0.3374671837|O,0.1208015307,0.3 526176877,-0.6904158654|C,0.6523395046,1.587925389,-0.3374973566|C,-0. 4686118321,2.3577641247,0.290883531|C,-1.5499253501,1.608185504,0.2909 890484|H,-0.3392541762,3.3495116293,0.6567551443|H,-2.523920763,1.8350 199832,0.6571017678|O,1.7818881241,1.8929327653,-0.5316651637|O,-1.904 4204756,-0.662354049,-0.5314653321||Version=EM64W-G09RevD.01|State=1-A |HF=-375.1035133|RMSD=5.653e-009|RMSF=8.933e-005|Dipole=-0.9930098,1.4 325982,0.8616885|Quadrupole=-2.999733,0.1633521,2.8363809,-4.2203285,- 0.0914198,0.1324751|PG=C01 [X(C4H2O3)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 13:42:33 2015.