Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4700. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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_631g --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.83607 0.08196 -0.00107 O -0.40569 0.08196 -0.00107 C 0.0963 1.42135 -0.00107 C -1.08026 2.39152 -0.00107 C -2.33161 1.52416 -0.00107 H -0.72008 3.44945 -0.00107 H -3.44866 1.55817 -0.00108 O 1.71886 1.93961 -0.00107 O -2.39923 -1.39233 -0.00107 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) 1.5782 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) 1.7033 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) 110.9062 estimate D2E/DX2 ! ! A3 A(5,1,9) 140.1309 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) 128.2594 estimate D2E/DX2 ! ! A7 A(4,3,8) 122.7777 estimate D2E/DX2 ! ! A8 A(3,4,5) 105.7643 estimate D2E/DX2 ! ! A9 A(3,4,6) 110.7068 estimate D2E/DX2 ! ! A10 A(5,4,6) 143.5289 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) 143.5287 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,5,7) 179.9999 estimate D2E/DX2 ! ! D5 D(9,1,5,4) -180.0 estimate D2E/DX2 ! ! D6 D(9,1,5,7) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,6) -180.0 estimate D2E/DX2 ! ! D11 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(8,3,4,6) 0.0 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,7) -179.9999 estimate D2E/DX2 ! ! D15 D(6,4,5,1) 180.0 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-06 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 -1.836066 0.081960 -0.001073 2 8 0 -0.405695 0.081960 -0.001073 3 6 0 0.096296 1.421350 -0.001073 4 6 0 -1.080259 2.391517 -0.001074 5 6 0 -2.331610 1.524159 -0.001074 6 1 0 -0.720076 3.449448 -0.001075 7 1 0 -3.448656 1.558171 -0.001075 8 8 0 1.718860 1.939610 -0.001073 9 8 0 -2.399227 -1.392335 -0.001073 --------------------------------------------------------------------- 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 3.547592 3.382131 2.186240 1.117564 2.510732 7 H 2.186240 3.382132 3.547592 2.510732 1.117564 8 O 4.011030 2.822162 1.703322 2.835364 4.071720 9 O 1.578194 2.479459 3.760912 4.007145 2.917278 6 7 8 9 6 H 0.000000 7 H 3.319952 0.000000 8 O 2.868453 5.181576 0.000000 9 O 5.124686 3.131578 5.297216 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 1.230681 -0.002339 0.000000 2 8 0 0.112374 -0.894164 0.000000 3 6 0 -1.115196 -0.159976 0.000000 4 6 0 -0.800221 1.332102 0.000001 5 6 0 0.718913 1.434183 0.000001 6 1 0 -1.741433 1.934654 0.000001 7 1 0 1.571048 2.157243 0.000002 8 8 0 -2.706896 -0.766440 0.000000 9 8 0 2.590188 -0.803861 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8023587 1.8228867 1.3871085 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.3364506931 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.75D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -378.974682959 A.U. after 22 cycles NFock= 22 Conv=0.57D-08 -V/T= 2.0143 ********************************************************************** 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) (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 -- -19.27991 -19.20774 -19.20655 -10.39883 -10.39739 Alpha occ. eigenvalues -- -10.32236 -10.32103 -1.13881 -0.93932 -0.90949 Alpha occ. eigenvalues -- -0.84482 -0.76014 -0.65564 -0.59467 -0.54209 Alpha occ. eigenvalues -- -0.48868 -0.48045 -0.45269 -0.41742 -0.39942 Alpha occ. eigenvalues -- -0.34651 -0.34114 -0.30078 -0.28983 -0.28979 Alpha virt. eigenvalues -- -0.19811 -0.06180 -0.04372 -0.03268 0.01190 Alpha virt. eigenvalues -- 0.05772 0.08050 0.11766 0.13534 0.17432 Alpha virt. eigenvalues -- 0.27703 0.30838 0.45358 0.46886 0.48905 Alpha virt. eigenvalues -- 0.49734 0.52706 0.53565 0.53869 0.55379 Alpha virt. eigenvalues -- 0.58995 0.61737 0.71485 0.75320 0.77818 Alpha virt. eigenvalues -- 0.78738 0.80287 0.88125 0.88333 0.92519 Alpha virt. eigenvalues -- 0.95521 0.96563 0.97773 0.98165 1.03762 Alpha virt. eigenvalues -- 1.07534 1.09157 1.25714 1.28399 1.29968 Alpha virt. eigenvalues -- 1.31238 1.31861 1.38501 1.39273 1.45988 Alpha virt. eigenvalues -- 1.51858 1.56434 1.58678 1.64382 1.66827 Alpha virt. eigenvalues -- 1.72768 1.75976 1.79208 1.80281 1.81824 Alpha virt. eigenvalues -- 1.82912 1.84581 1.87114 1.90547 1.91740 Alpha virt. eigenvalues -- 2.00608 2.06368 2.08258 2.10986 2.14265 Alpha virt. eigenvalues -- 2.20633 2.23430 2.29339 2.31724 2.35091 Alpha virt. eigenvalues -- 2.52926 2.56476 2.61728 2.66420 2.78692 Alpha virt. eigenvalues -- 2.82949 2.99553 3.55696 3.75098 3.88721 Alpha virt. eigenvalues -- 3.96298 4.06986 4.24950 4.40788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.711171 0.203235 -0.028089 -0.037161 0.326819 0.001992 2 O 0.203235 8.151634 0.205325 -0.058123 -0.069242 0.002423 3 C -0.028089 0.205325 4.768787 0.341812 -0.039813 -0.029912 4 C -0.037161 -0.058123 0.341812 5.128736 0.466003 0.345869 5 C 0.326819 -0.069242 -0.039813 0.466003 5.167837 -0.015528 6 H 0.001992 0.002423 -0.029912 0.345869 -0.015528 0.452435 7 H -0.033166 0.002454 0.002051 -0.014605 0.347280 -0.000340 8 O 0.000239 -0.015078 0.297324 -0.027882 0.001072 0.002882 9 O 0.347661 -0.037648 0.000677 0.000940 -0.028522 -0.000002 7 8 9 1 C -0.033166 0.000239 0.347661 2 O 0.002454 -0.015078 -0.037648 3 C 0.002051 0.297324 0.000677 4 C -0.014605 -0.027882 0.000940 5 C 0.347280 0.001072 -0.028522 6 H -0.000340 0.002882 -0.000002 7 H 0.460093 -0.000003 0.001158 8 O -0.000003 8.116038 -0.000001 9 O 0.001158 -0.000001 8.119069 Mulliken charges: 1 1 C 0.507300 2 O -0.384979 3 C 0.481837 4 C -0.145590 5 C -0.155906 6 H 0.240182 7 H 0.235078 8 O -0.374591 9 O -0.403331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.507300 2 O -0.384979 3 C 0.481837 4 C 0.094592 5 C 0.079172 8 O -0.374591 9 O -0.403331 Electronic spatial extent (au): = 768.9730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2062 Y= 5.1086 Z= 0.0000 Tot= 5.1127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6324 YY= -36.1937 ZZ= -38.7559 XY= 0.1432 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7718 YY= 5.6670 ZZ= 3.1048 XY= 0.1432 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9823 YYY= 4.5538 ZZZ= 0.0000 XYY= 1.0353 XXY= 18.7935 XXZ= 0.0000 XZZ= 0.2883 YZZ= -4.7765 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -739.5765 YYYY= -235.2658 ZZZZ= -34.4397 XXXY= -3.8763 XXXZ= 0.0000 YYYX= 0.9223 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -136.3034 XXZZ= -111.4239 YYZZ= -50.2820 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4625 N-N= 2.443364506931D+02 E-N=-1.373994434102D+03 KE= 3.736312066186D+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 -0.006654700 -0.122023845 -0.000000080 2 8 0.003364165 0.043382595 0.000000066 3 6 0.076568766 0.025083929 -0.000000073 4 6 -0.024056755 -0.074974093 0.000000029 5 6 0.068540909 -0.003820168 0.000000004 6 1 -0.027466921 -0.014926436 0.000000011 7 1 0.023536138 0.021232591 0.000000031 8 8 -0.170381464 -0.059689608 0.000000005 9 8 0.056549861 0.185735035 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.185735035 RMS 0.062805351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.193685574 RMS 0.051697813 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 --- 0.00453 0.00460 0.00497 0.00584 0.00758 Eigenvalues --- 0.01028 0.16000 0.16000 0.17848 0.22829 Eigenvalues --- 0.24762 0.25000 0.25000 0.25387 0.28968 Eigenvalues --- 0.29430 0.29934 0.31812 0.31812 0.39319 Eigenvalues --- 0.40093 RFO step: Lambda=-2.20752366D-01 EMin= 4.53197820D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.06102414 RMS(Int)= 0.00040866 Iteration 2 RMS(Cart)= 0.00060942 RMS(Int)= 0.00002824 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00002824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.04420 0.00000 -0.03038 -0.03042 2.67259 R2 2.88176 -0.04715 0.00000 -0.03856 -0.03860 2.84316 R3 2.98235 -0.19369 0.00000 -0.17532 -0.17532 2.80703 R4 2.70301 -0.06846 0.00000 -0.04717 -0.04716 2.65585 R5 2.88176 -0.04884 0.00000 -0.04049 -0.04044 2.84131 R6 3.21881 -0.18046 0.00000 -0.19420 -0.19420 3.02461 R7 2.87722 -0.11979 0.00000 -0.09806 -0.09804 2.77919 R8 2.11189 -0.02298 0.00000 -0.01832 -0.01832 2.09357 R9 2.11189 -0.02288 0.00000 -0.01824 -0.01824 2.09365 A1 1.90176 0.01311 0.00000 0.01215 0.01207 1.91383 A2 1.93568 0.01349 0.00000 0.01221 0.01225 1.94793 A3 2.44575 -0.02659 0.00000 -0.02436 -0.02432 2.42142 A4 1.92938 -0.03252 0.00000 -0.03100 -0.03105 1.89834 A5 1.90176 0.01826 0.00000 0.01595 0.01601 1.91777 A6 2.23855 -0.01719 0.00000 -0.01533 -0.01536 2.22319 A7 2.14288 -0.00107 0.00000 -0.00062 -0.00065 2.14223 A8 1.84594 0.00196 0.00000 0.00249 0.00257 1.84850 A9 1.93220 0.02140 0.00000 0.02401 0.02398 1.95617 A10 2.50505 -0.02337 0.00000 -0.02651 -0.02654 2.47851 A11 1.84594 -0.00081 0.00000 0.00042 0.00040 1.84634 A12 1.93220 0.02356 0.00000 0.02592 0.02593 1.95813 A13 2.50505 -0.02275 0.00000 -0.02634 -0.02633 2.47872 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.193686 0.000450 NO RMS Force 0.051698 0.000300 NO Maximum Displacement 0.223605 0.001800 NO RMS Displacement 0.061112 0.001200 NO Predicted change in Energy=-8.440007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800457 0.092931 -0.001073 2 8 0 -0.386250 0.079193 -0.001073 3 6 0 0.078800 1.405435 -0.001073 4 6 0 -1.086320 2.355794 -0.001074 5 6 0 -2.292717 1.514657 -0.001074 6 1 0 -0.760143 3.414557 -0.001075 7 1 0 -3.399014 1.574463 -0.001075 8 8 0 1.600533 1.901529 -0.001073 9 8 0 -2.360864 -1.282719 -0.001073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414274 0.000000 3 C 2.292220 1.405414 0.000000 4 C 2.372876 2.381808 1.503559 0.000000 5 C 1.504534 2.386456 2.374030 1.470682 0.000000 6 H 3.480726 3.356255 2.177245 1.107867 2.440984 7 H 2.179523 3.363418 3.481919 2.441112 1.107913 8 O 3.851982 2.695963 1.600557 2.724985 3.912425 9 O 1.485419 2.398730 3.630170 3.855287 2.798206 6 7 8 9 6 H 0.000000 7 H 3.217078 0.000000 8 O 2.803934 5.010234 0.000000 9 O 4.962530 3.039941 5.082529 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 1.196188 -0.024106 0.000000 2 8 0 0.097272 -0.914361 0.000000 3 6 0 -1.091698 -0.165002 0.000000 4 6 0 -0.770327 1.303810 0.000001 5 6 0 0.697501 1.395378 0.000001 6 1 0 -1.684202 1.930072 0.000001 7 1 0 1.526644 2.130220 0.000002 8 8 0 -2.591883 -0.722882 0.000000 9 8 0 2.490558 -0.752854 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0846954 1.9706285 1.4885403 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 251.7329793064 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.43D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000516 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.068356310 A.U. after 16 cycles NFock= 16 Conv=0.77D-08 -V/T= 2.0135 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 -0.023704437 -0.145503851 -0.000000075 2 8 0.006605701 0.040718660 0.000000063 3 6 0.114207110 0.036274996 -0.000000063 4 6 -0.024481978 -0.060110910 0.000000025 5 6 0.055469657 0.001330593 -0.000000002 6 1 -0.023175452 -0.011147084 0.000000008 7 1 0.018314461 0.018423348 0.000000028 8 8 -0.181177666 -0.065129962 0.000000006 9 8 0.057942604 0.185144210 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.185144210 RMS 0.066978321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.193321773 RMS 0.049721809 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= -9.37D-02 DEPred=-8.44D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09104728 RMS(Int)= 0.03948638 Iteration 2 RMS(Cart)= 0.03888631 RMS(Int)= 0.00019198 Iteration 3 RMS(Cart)= 0.00008531 RMS(Int)= 0.00018190 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67259 -0.02857 -0.06084 0.00000 -0.06114 2.61145 R2 2.84316 -0.03270 -0.07720 0.00000 -0.07745 2.76570 R3 2.80703 -0.19332 -0.35064 0.00000 -0.35064 2.45640 R4 2.65585 -0.05298 -0.09432 0.00000 -0.09425 2.56160 R5 2.84131 -0.03407 -0.08089 0.00000 -0.08055 2.76076 R6 3.02461 -0.19244 -0.38840 0.00000 -0.38840 2.63622 R7 2.77919 -0.09736 -0.19607 0.00000 -0.19593 2.58326 R8 2.09357 -0.01748 -0.03665 0.00000 -0.03665 2.05692 R9 2.09365 -0.01729 -0.03648 0.00000 -0.03648 2.05717 A1 1.91383 0.00581 0.02414 0.00000 0.02367 1.93750 A2 1.94793 0.01980 0.02450 0.00000 0.02474 1.97267 A3 2.42142 -0.02561 -0.04865 0.00000 -0.04841 2.37301 A4 1.89834 -0.02293 -0.06209 0.00000 -0.06239 1.83595 A5 1.91777 0.01209 0.03201 0.00000 0.03238 1.95014 A6 2.22319 -0.01474 -0.03071 0.00000 -0.03089 2.19230 A7 2.14223 0.00266 -0.00130 0.00000 -0.00148 2.14074 A8 1.84850 0.00338 0.00513 0.00000 0.00560 1.85410 A9 1.95617 0.01807 0.04795 0.00000 0.04772 2.00389 A10 2.47851 -0.02145 -0.05308 0.00000 -0.05332 2.42519 A11 1.84634 0.00165 0.00081 0.00000 0.00075 1.84709 A12 1.95813 0.01945 0.05185 0.00000 0.05188 2.01001 A13 2.47872 -0.02111 -0.05266 0.00000 -0.05263 2.42609 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.193322 0.000450 NO RMS Force 0.049722 0.000300 NO Maximum Displacement 0.447624 0.001800 NO RMS Displacement 0.122714 0.001200 NO Predicted change in Energy=-1.766867D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731947 0.116523 -0.001073 2 8 0 -0.350616 0.076197 -0.001073 3 6 0 0.042632 1.373441 -0.001073 4 6 0 -1.099128 2.284870 -0.001074 5 6 0 -2.216598 1.497496 -0.001074 6 1 0 -0.839775 3.341995 -0.001075 7 1 0 -3.299583 1.608008 -0.001075 8 8 0 1.363661 1.821749 -0.001073 9 8 0 -2.275078 -1.064437 -0.001073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381920 0.000000 3 C 2.174621 1.355539 0.000000 4 C 2.258803 2.332061 1.460932 0.000000 5 C 1.463548 2.345630 2.262634 1.367002 0.000000 6 H 3.346587 3.302229 2.157278 1.088475 2.301699 7 H 2.163795 3.323079 3.350436 2.302204 1.088609 8 O 3.534203 2.446569 1.395026 2.505956 3.594912 9 O 1.299868 2.237097 3.363783 3.549749 2.562601 6 7 8 9 6 H 0.000000 7 H 3.009546 0.000000 8 O 2.676990 4.668140 0.000000 9 O 4.634300 2.862092 4.644405 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 1.128182 -0.065331 0.000000 2 8 0 0.067068 -0.950623 0.000000 3 6 0 -1.043737 -0.173706 0.000000 4 6 0 -0.709273 1.248424 0.000001 5 6 0 0.655859 1.319907 0.000001 6 1 0 -1.566427 1.919292 0.000001 7 1 0 1.439035 2.076019 0.000002 8 8 0 -2.359388 -0.637560 0.000000 9 8 0 2.284971 -0.658202 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6669139 2.3318744 1.7276110 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.5162253370 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.00D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001590 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.225880257 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0106 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 -0.036624932 -0.139778419 -0.000000060 2 8 0.014587867 0.026658709 0.000000059 3 6 0.164208885 0.055829407 -0.000000041 4 6 -0.010260968 -0.011987171 0.000000013 5 6 0.006432895 0.002185433 -0.000000015 6 1 -0.014279801 -0.001561654 0.000000002 7 1 0.005929027 0.013024116 0.000000021 8 8 -0.157657434 -0.060885633 0.000000008 9 8 0.027664462 0.116515211 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.164208885 RMS 0.059471337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168860773 RMS 0.034867486 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 --- 0.00451 0.00459 0.00493 0.00614 0.00749 Eigenvalues --- 0.01005 0.10310 0.16000 0.16084 0.22777 Eigenvalues --- 0.23394 0.24913 0.25000 0.26373 0.28827 Eigenvalues --- 0.29866 0.31708 0.31812 0.34337 0.39788 Eigenvalues --- 0.49058 RFO step: Lambda=-6.72126686D-02 EMin= 4.51162041D-03 Quartic linear search produced a step of 0.63983. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.998 Iteration 1 RMS(Cart)= 0.05449242 RMS(Int)= 0.07757166 Iteration 2 RMS(Cart)= 0.03987767 RMS(Int)= 0.04141258 Iteration 3 RMS(Cart)= 0.03053958 RMS(Int)= 0.00896858 Iteration 4 RMS(Cart)= 0.00844558 RMS(Int)= 0.00007722 Iteration 5 RMS(Cart)= 0.00000125 RMS(Int)= 0.00007722 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61145 0.01432 -0.03912 0.08766 0.04867 2.66012 R2 2.76570 0.00480 -0.04956 0.08750 0.03804 2.80374 R3 2.45640 -0.11742 -0.22435 -0.11090 -0.33525 2.12115 R4 2.56160 -0.00602 -0.06030 0.05393 -0.00638 2.55522 R5 2.76076 0.00403 -0.05154 0.08533 0.03366 2.79442 R6 2.63622 -0.16886 -0.24851 -0.40643 -0.65493 1.98128 R7 2.58326 -0.02201 -0.12536 0.09776 -0.02768 2.55558 R8 2.05692 -0.00492 -0.02345 0.01361 -0.00983 2.04708 R9 2.05717 -0.00458 -0.02334 0.01466 -0.00868 2.04849 A1 1.93750 -0.01294 0.01514 -0.07727 -0.06193 1.87557 A2 1.97267 0.03539 0.01583 0.12459 0.14032 2.11299 A3 2.37301 -0.02245 -0.03097 -0.04732 -0.07839 2.29462 A4 1.83595 0.00571 -0.03992 0.09449 0.05474 1.89068 A5 1.95014 -0.00603 0.02072 -0.06073 -0.04015 1.91000 A6 2.19230 -0.00619 -0.01977 0.00649 -0.01321 2.17909 A7 2.14074 0.01223 -0.00095 0.05424 0.05336 2.19410 A8 1.85410 0.00616 0.00358 0.01583 0.01920 1.87330 A9 2.00389 0.01080 0.03053 0.00653 0.03717 2.04106 A10 2.42519 -0.01696 -0.03411 -0.02236 -0.05637 2.36882 A11 1.84709 0.00710 0.00048 0.02768 0.02814 1.87523 A12 2.01001 0.01039 0.03320 -0.00128 0.03192 2.04193 A13 2.42609 -0.01750 -0.03367 -0.02640 -0.06006 2.36603 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.168861 0.000450 NO RMS Force 0.034867 0.000300 NO Maximum Displacement 0.483924 0.001800 NO RMS Displacement 0.109034 0.001200 NO Predicted change in Energy=-1.310822D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692557 0.064830 -0.001073 2 8 0 -0.285268 0.097850 -0.001073 3 6 0 0.109705 1.391040 -0.001073 4 6 0 -1.080241 2.268942 -0.001074 5 6 0 -2.170852 1.469296 -0.001074 6 1 0 -0.901927 3.337435 -0.001075 7 1 0 -3.243817 1.623674 -0.001075 8 8 0 1.107579 1.712744 -0.001073 9 8 0 -2.249055 -0.909970 -0.001073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407676 0.000000 3 C 2.237628 1.352163 0.000000 4 C 2.287584 2.312060 1.478743 0.000000 5 C 1.483676 2.331586 2.281899 1.352356 0.000000 6 H 3.366756 3.297754 2.193593 1.083270 2.258343 7 H 2.199182 3.328836 3.361581 2.257749 1.084014 8 O 3.249059 2.132582 1.048450 2.257413 3.287458 9 O 1.122464 2.207297 3.295208 3.386976 2.380551 6 7 8 9 6 H 0.000000 7 H 2.901970 0.000000 8 O 2.584132 4.352308 0.000000 9 O 4.455918 2.721929 4.259768 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 1.125943 -0.131058 0.000000 2 8 0 0.002231 -0.978892 0.000000 3 6 0 -1.110280 -0.210345 0.000000 4 6 0 -0.722497 1.216647 0.000001 5 6 0 0.628925 1.266892 0.000001 6 1 0 -1.525659 1.943561 0.000001 7 1 0 1.374205 2.054066 0.000002 8 8 0 -2.092272 -0.577686 0.000000 9 8 0 2.167404 -0.549727 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1022446 2.6539801 1.9320195 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7189695150 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.14D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003562 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.218920820 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0051 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 0.087999244 0.125488027 -0.000000054 2 8 -0.013595312 -0.032222317 0.000000046 3 6 -0.384348603 -0.100649905 -0.000000087 4 6 -0.037189318 -0.008324559 0.000000002 5 6 0.008421790 0.016669597 -0.000000024 6 1 -0.009117161 0.001321470 0.000000000 7 1 0.001441308 0.008357202 0.000000017 8 8 0.437225543 0.133167182 0.000000072 9 8 -0.090837492 -0.143806697 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.437225543 RMS 0.125071520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.456995052 RMS 0.079849844 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 6.96D-03 DEPred=-1.31D-01 R=-5.31D-02 Trust test=-5.31D-02 RLast= 7.71D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.42891. Iteration 1 RMS(Cart)= 0.03707831 RMS(Int)= 0.01313216 Iteration 2 RMS(Cart)= 0.01223760 RMS(Int)= 0.00003922 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00003922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66012 0.00769 -0.02088 0.00000 -0.02094 2.63918 R2 2.80374 0.01393 -0.01631 0.00000 -0.01636 2.78738 R3 2.12115 0.16992 0.14379 0.00000 0.14379 2.26494 R4 2.55522 0.04199 0.00274 0.00000 0.00274 2.55796 R5 2.79442 0.02844 -0.01444 0.00000 -0.01437 2.78005 R6 1.98128 0.45700 0.28091 0.00000 0.28091 2.26219 R7 2.55558 -0.01882 0.01187 0.00000 0.01191 2.56749 R8 2.04708 -0.00020 0.00422 0.00000 0.00422 2.05130 R9 2.04849 -0.00024 0.00372 0.00000 0.00372 2.05221 A1 1.87557 -0.00195 0.02656 0.00000 0.02646 1.90203 A2 2.11299 0.00903 -0.06018 0.00000 -0.06013 2.05286 A3 2.29462 -0.00708 0.03362 0.00000 0.03367 2.32829 A4 1.89068 0.00242 -0.02348 0.00000 -0.02355 1.86713 A5 1.91000 -0.01914 0.01722 0.00000 0.01729 1.92729 A6 2.17909 0.00222 0.00567 0.00000 0.00563 2.18472 A7 2.19410 0.01692 -0.02289 0.00000 -0.02292 2.17118 A8 1.87330 0.00993 -0.00823 0.00000 -0.00813 1.86517 A9 2.04106 0.00446 -0.01594 0.00000 -0.01599 2.02507 A10 2.36882 -0.01439 0.02418 0.00000 0.02413 2.39295 A11 1.87523 0.00874 -0.01207 0.00000 -0.01207 1.86316 A12 2.04193 0.00432 -0.01369 0.00000 -0.01369 2.02824 A13 2.36603 -0.01305 0.02576 0.00000 0.02576 2.39179 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.456995 0.000450 NO RMS Force 0.079850 0.000300 NO Maximum Displacement 0.208673 0.001800 NO RMS Displacement 0.046771 0.001200 NO Predicted change in Energy=-9.527800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708401 0.086632 -0.001073 2 8 0 -0.311808 0.088890 -0.001073 3 6 0 0.081376 1.384143 -0.001073 4 6 0 -1.088698 2.275873 -0.001074 5 6 0 -2.190349 1.480691 -0.001074 6 1 0 -0.876300 3.340393 -0.001075 7 1 0 -3.267916 1.615643 -0.001075 8 8 0 1.218004 1.759808 -0.001073 9 8 0 -2.262341 -0.976233 -0.001073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396594 0.000000 3 C 2.210619 1.353616 0.000000 4 C 2.275260 2.320873 1.471141 0.000000 5 C 1.475017 2.337953 2.273776 1.358657 0.000000 6 H 3.358475 3.300140 2.178086 1.085502 2.277107 7 H 2.184024 3.327093 3.357283 2.277036 1.085985 8 O 3.370959 2.265457 1.197100 2.363725 3.419763 9 O 1.198554 2.222401 3.326317 3.457403 2.457979 6 7 8 9 6 H 0.000000 7 H 2.948659 0.000000 8 O 2.623806 4.488236 0.000000 9 O 4.533693 2.780109 4.427045 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 1.126355 -0.103985 0.000000 2 8 0 0.028593 -0.967347 0.000000 3 6 0 -1.082427 -0.194100 0.000000 4 6 0 -0.716279 1.230748 0.000001 5 6 0 0.641132 1.288938 0.000001 6 1 0 -1.542445 1.934853 0.000001 7 1 0 1.403454 2.062389 0.000002 8 8 0 -2.207421 -0.603289 0.000000 9 8 0 2.219616 -0.595219 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9181945 2.5079651 1.8406850 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.4791650140 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.07D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001911 Ang= -0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001658 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.282712951 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0085 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 0.010147325 -0.025663567 -0.000000052 2 8 0.001543061 -0.002401734 0.000000051 3 6 0.010387299 0.015133259 -0.000000042 4 6 -0.024257254 -0.010582969 0.000000008 5 6 0.007847921 0.010340353 -0.000000019 6 1 -0.011290129 -0.000270693 0.000000001 7 1 0.003616221 0.010349453 0.000000019 8 8 0.016501151 -0.003152265 0.000000019 9 8 -0.014495595 0.006248163 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.025663567 RMS 0.010100769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021525314 RMS 0.009057012 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 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00458 0.00491 0.00639 0.00740 Eigenvalues --- 0.01013 0.15764 0.16000 0.22639 0.22768 Eigenvalues --- 0.24368 0.24964 0.25214 0.28791 0.29287 Eigenvalues --- 0.31688 0.31812 0.34101 0.39531 0.43193 Eigenvalues --- 0.60184 RFO step: Lambda=-1.20956614D-02 EMin= 4.50442324D-03 Quartic linear search produced a step of 0.00169. Iteration 1 RMS(Cart)= 0.05528827 RMS(Int)= 0.00206104 Iteration 2 RMS(Cart)= 0.00213996 RMS(Int)= 0.00007240 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00007239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63918 0.01019 0.00005 0.02697 0.02704 2.66622 R2 2.78738 0.00933 0.00004 0.02809 0.02802 2.81540 R3 2.26494 0.00116 -0.00032 -0.02878 -0.02911 2.23583 R4 2.55796 0.01586 -0.00001 0.03657 0.03669 2.59465 R5 2.78005 0.01572 0.00003 0.04957 0.04966 2.82971 R6 2.26219 0.01468 -0.00063 0.02567 0.02504 2.28723 R7 2.56749 -0.02153 -0.00003 -0.08029 -0.08041 2.48708 R8 2.05130 -0.00247 -0.00001 -0.00915 -0.00916 2.04214 R9 2.05221 -0.00230 -0.00001 -0.00855 -0.00856 2.04365 A1 1.90203 -0.00646 -0.00006 -0.02800 -0.02815 1.87388 A2 2.05286 0.02106 0.00014 0.08934 0.08952 2.14238 A3 2.32829 -0.01460 -0.00008 -0.06134 -0.06137 2.26693 A4 1.86713 0.00293 0.00005 0.01902 0.01927 1.88640 A5 1.92729 -0.01138 -0.00004 -0.04289 -0.04277 1.88452 A6 2.18472 -0.00356 -0.00001 -0.01618 -0.01628 2.16844 A7 2.17118 0.01493 0.00005 0.05907 0.05905 2.23022 A8 1.86517 0.00760 0.00002 0.02719 0.02715 1.89232 A9 2.02507 0.00750 0.00004 0.05624 0.05630 2.08137 A10 2.39295 -0.01510 -0.00005 -0.08343 -0.08345 2.30950 A11 1.86316 0.00731 0.00003 0.02469 0.02451 1.88767 A12 2.02824 0.00735 0.00003 0.05575 0.05589 2.08412 A13 2.39179 -0.01465 -0.00006 -0.08044 -0.08040 2.31139 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021525 0.000450 NO RMS Force 0.009057 0.000300 NO Maximum Displacement 0.232872 0.001800 NO RMS Displacement 0.055316 0.001200 NO Predicted change in Energy=-6.379701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695507 0.055455 -0.001074 2 8 0 -0.284830 0.080754 -0.001073 3 6 0 0.117869 1.393404 -0.001073 4 6 0 -1.108294 2.252931 -0.001074 5 6 0 -2.165596 1.469191 -0.001074 6 1 0 -0.999530 3.328099 -0.001074 7 1 0 -3.227112 1.675890 -0.001074 8 8 0 1.274169 1.751063 -0.001073 9 8 0 -2.317602 -0.950946 -0.001073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410904 0.000000 3 C 2.253539 1.373031 0.000000 4 C 2.274582 2.323025 1.497419 0.000000 5 C 1.489844 2.337742 2.284722 1.316106 0.000000 6 H 3.345831 3.325063 2.234195 1.080655 2.194367 7 H 2.229714 3.346861 3.356888 2.195989 1.081453 8 O 3.419659 2.284822 1.210351 2.434749 3.451295 9 O 1.183151 2.279598 3.380458 3.424508 2.424907 6 7 8 9 6 H 0.000000 7 H 2.773430 0.000000 8 O 2.767084 4.501909 0.000000 9 O 4.477448 2.779834 4.494628 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 1.135973 -0.160087 0.000000 2 8 0 -0.011359 -0.981230 -0.000001 3 6 0 -1.117553 -0.167873 0.000000 4 6 0 -0.646103 1.253394 0.000001 5 6 0 0.670002 1.255013 0.000001 6 1 0 -1.374722 2.051472 0.000001 7 1 0 1.398707 2.054094 0.000001 8 8 0 -2.258965 -0.570524 -0.000001 9 8 0 2.235586 -0.596776 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9204805 2.4496351 1.8092255 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.9224175089 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.10D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000000 0.000000 0.010894 Ang= -1.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.287991791 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0086 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 0.014193031 0.017422223 0.000000131 2 8 -0.003319134 -0.005792308 -0.000000077 3 6 0.014963674 0.014153285 0.000000098 4 6 0.022000016 0.012375521 -0.000000021 5 6 -0.017678080 -0.015231072 -0.000000045 6 1 -0.003644572 0.001731341 -0.000000002 7 1 -0.000096296 0.003719081 -0.000000004 8 8 -0.015765912 -0.008325333 -0.000000044 9 8 -0.010652728 -0.020052738 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.022000016 RMS 0.010574277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022658167 RMS 0.006137442 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 6 DE= -5.28D-03 DEPred=-6.38D-03 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 4.2426D-01 6.9071D-01 Trust test= 8.27D-01 RLast= 2.30D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.00457 0.00487 0.00669 0.00729 Eigenvalues --- 0.01020 0.11330 0.16000 0.21896 0.22699 Eigenvalues --- 0.24913 0.25244 0.26587 0.28911 0.30741 Eigenvalues --- 0.31811 0.31949 0.38290 0.41170 0.53782 Eigenvalues --- 0.60243 RFO step: Lambda=-3.76853307D-03 EMin= 4.48733337D-03 Quartic linear search produced a step of -0.11717. Iteration 1 RMS(Cart)= 0.02422109 RMS(Int)= 0.00050923 Iteration 2 RMS(Cart)= 0.00054052 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66622 -0.00165 -0.00317 0.00144 -0.00174 2.66448 R2 2.81540 0.00235 -0.00328 0.01214 0.00886 2.82425 R3 2.23583 0.02266 0.00341 0.05913 0.06254 2.29837 R4 2.59465 0.00677 -0.00430 0.02520 0.02090 2.61555 R5 2.82971 -0.00159 -0.00582 0.01120 0.00539 2.83510 R6 2.28723 -0.01752 -0.00293 -0.05773 -0.06067 2.22656 R7 2.48708 0.02073 0.00942 0.01417 0.02360 2.51068 R8 2.04214 0.00136 0.00107 -0.00187 -0.00080 2.04135 R9 2.04365 0.00081 0.00100 -0.00319 -0.00218 2.04147 A1 1.87388 -0.00008 0.00330 -0.00845 -0.00516 1.86871 A2 2.14238 -0.00162 -0.01049 0.02756 0.01708 2.15946 A3 2.26693 0.00170 0.00719 -0.01911 -0.01192 2.25501 A4 1.88640 0.00369 -0.00226 0.01272 0.01044 1.89683 A5 1.88452 0.00055 0.00501 -0.01158 -0.00657 1.87795 A6 2.16844 -0.00404 0.00191 -0.02316 -0.02125 2.14719 A7 2.23022 0.00349 -0.00692 0.03474 0.02782 2.25804 A8 1.89232 -0.00319 -0.00318 0.00085 -0.00231 1.89001 A9 2.08137 0.00548 -0.00660 0.05188 0.04527 2.12664 A10 2.30950 -0.00229 0.00978 -0.05273 -0.04296 2.26654 A11 1.88767 -0.00097 -0.00287 0.00647 0.00360 1.89127 A12 2.08412 0.00419 -0.00655 0.04751 0.04096 2.12508 A13 2.31139 -0.00323 0.00942 -0.05398 -0.04456 2.26683 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022658 0.000450 NO RMS Force 0.006137 0.000300 NO Maximum Displacement 0.081894 0.001800 NO RMS Displacement 0.024131 0.001200 NO Predicted change in Energy=-2.013200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684792 0.046632 -0.001072 2 8 0 -0.275285 0.083289 -0.001073 3 6 0 0.133791 1.405545 -0.001072 4 6 0 -1.098312 2.261546 -0.001074 5 6 0 -2.160476 1.463441 -0.001074 6 1 0 -1.042867 3.340356 -0.001075 7 1 0 -3.212235 1.710114 -0.001075 8 8 0 1.267331 1.727032 -0.001074 9 8 0 -2.333586 -0.982113 -0.001074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409983 0.000000 3 C 2.270218 1.384090 0.000000 4 C 2.291245 2.328557 1.500272 0.000000 5 C 1.494531 2.336400 2.294997 1.328595 0.000000 6 H 3.355695 3.346292 2.264512 1.080234 2.184459 7 H 2.258374 3.357414 3.359859 2.184662 1.080298 8 O 3.396877 2.254231 1.178247 2.425278 3.437927 9 O 1.216244 2.317690 3.433492 3.470912 2.451673 6 7 8 9 6 H 0.000000 7 H 2.713641 0.000000 8 O 2.817770 4.479598 0.000000 9 O 4.511064 2.831980 4.506226 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 1.131521 -0.159438 -0.000001 2 8 0 -0.016372 -0.978214 0.000000 3 6 0 -1.138681 -0.168195 -0.000001 4 6 0 -0.669572 1.256850 0.000000 5 6 0 0.659022 1.258437 0.000001 6 1 0 -1.362944 2.085185 0.000001 7 1 0 1.350695 2.088276 0.000002 8 8 0 -2.237520 -0.593424 0.000000 9 8 0 2.268706 -0.590785 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8546056 2.4339823 1.7961814 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.0325972600 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.18D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003599 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.287876470 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0088 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 -0.010451644 -0.019144866 -0.000000511 2 8 -0.013237920 -0.010397443 0.000000248 3 6 -0.035052771 -0.001433848 -0.000000247 4 6 0.007446166 0.001172132 0.000000078 5 6 -0.003847430 -0.007850943 0.000000164 6 1 0.000031711 0.001507249 -0.000000011 7 1 -0.001454591 0.000181884 0.000000004 8 8 0.035679022 0.009597806 0.000000071 9 8 0.020887458 0.026368028 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.035679022 RMS 0.013086910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036943993 RMS 0.008551025 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 7 6 DE= 1.15D-04 DEPred=-2.01D-03 R=-5.73D-02 Trust test=-5.73D-02 RLast= 1.35D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51489. Iteration 1 RMS(Cart)= 0.01237804 RMS(Int)= 0.00013439 Iteration 2 RMS(Cart)= 0.00014368 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66448 -0.01060 0.00090 0.00000 0.00090 2.66538 R2 2.82425 -0.00331 -0.00456 0.00000 -0.00456 2.81970 R3 2.29837 -0.03345 -0.03220 0.00000 -0.03220 2.26617 R4 2.61555 0.00716 -0.01076 0.00000 -0.01076 2.60479 R5 2.83510 -0.00260 -0.00278 0.00000 -0.00278 2.83232 R6 2.22656 0.03694 0.03124 0.00000 0.03124 2.25780 R7 2.51068 0.00681 -0.01215 0.00000 -0.01215 2.49853 R8 2.04135 0.00151 0.00041 0.00000 0.00041 2.04176 R9 2.04147 0.00146 0.00112 0.00000 0.00112 2.04259 A1 1.86871 0.00365 0.00266 0.00000 0.00267 1.87138 A2 2.15946 -0.00596 -0.00880 0.00000 -0.00880 2.15066 A3 2.25501 0.00231 0.00614 0.00000 0.00613 2.26114 A4 1.89683 0.00034 -0.00537 0.00000 -0.00537 1.89146 A5 1.87795 -0.00128 0.00338 0.00000 0.00338 1.88133 A6 2.14719 0.00008 0.01094 0.00000 0.01095 2.15814 A7 2.25804 0.00120 -0.01432 0.00000 -0.01432 2.24372 A8 1.89001 -0.00154 0.00119 0.00000 0.00119 1.89119 A9 2.12664 0.00081 -0.02331 0.00000 -0.02331 2.10333 A10 2.26654 0.00072 0.02212 0.00000 0.02212 2.28866 A11 1.89127 -0.00118 -0.00186 0.00000 -0.00185 1.88942 A12 2.12508 0.00043 -0.02109 0.00000 -0.02109 2.10399 A13 2.26683 0.00075 0.02295 0.00000 0.02294 2.28977 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.036944 0.000450 NO RMS Force 0.008551 0.000300 NO Maximum Displacement 0.042157 0.001800 NO RMS Displacement 0.012404 0.001200 NO Predicted change in Energy=-9.530872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690304 0.051151 -0.001073 2 8 0 -0.280182 0.081973 -0.001073 3 6 0 0.125595 1.399287 -0.001073 4 6 0 -1.103460 2.257091 -0.001074 5 6 0 -2.163124 1.466376 -0.001074 6 1 0 -1.020558 3.334356 -0.001075 7 1 0 -3.220100 1.692502 -0.001075 8 8 0 1.270984 1.739253 -0.001073 9 8 0 -2.325283 -0.966146 -0.001073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410459 0.000000 3 C 2.261628 1.378395 0.000000 4 C 2.282664 2.325709 1.498801 0.000000 5 C 1.492120 2.337102 2.289703 1.322164 0.000000 6 H 3.350820 3.335589 2.249035 1.080451 2.189705 7 H 2.243726 3.352151 3.358519 2.190645 1.080893 8 O 3.408653 2.269955 1.194777 2.430255 3.444933 9 O 1.199205 2.298041 3.406183 3.447043 2.437921 6 7 8 9 6 H 0.000000 7 H 2.744753 0.000000 8 O 2.792046 4.491327 0.000000 9 O 4.494066 2.805193 4.500258 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 1.133810 -0.159785 0.000000 2 8 0 -0.013839 -0.979721 -0.000001 3 6 0 -1.127803 -0.167899 0.000000 4 6 0 -0.657405 1.255171 0.000001 5 6 0 0.664758 1.256693 0.000001 6 1 0 -1.369038 2.068161 0.000001 7 1 0 1.375713 2.070863 0.000002 8 8 0 -2.248628 -0.581715 0.000000 9 8 0 2.251613 -0.594077 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8877629 2.4421056 1.8028812 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.4769572574 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.13D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001727 Ang= 0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001872 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.288950044 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0087 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 0.001529345 -0.001640472 -0.000000157 2 8 -0.008140386 -0.007969024 0.000000080 3 6 -0.007851779 0.006691410 -0.000000088 4 6 0.014821924 0.006889601 0.000000028 5 6 -0.010877686 -0.011596280 0.000000057 6 1 -0.001856656 0.001568026 -0.000000007 7 1 -0.000712937 0.001985451 -0.000000001 8 8 0.007638746 0.000188218 0.000000032 9 8 0.005449429 0.003883070 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.014821924 RMS 0.005691765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013818209 RMS 0.003387929 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 4 3 5 7 6 8 ITU= 0 -1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00457 0.00487 0.00669 0.00726 Eigenvalues --- 0.01023 0.09875 0.16000 0.22699 0.23158 Eigenvalues --- 0.25000 0.25915 0.28808 0.30803 0.31802 Eigenvalues --- 0.31838 0.35681 0.38698 0.40743 0.59152 Eigenvalues --- 0.93011 RFO step: Lambda=-1.49483375D-03 EMin= 4.48262979D-03 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.01552201 RMS(Int)= 0.00021928 Iteration 2 RMS(Cart)= 0.00020948 RMS(Int)= 0.00001870 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66538 -0.00607 0.00000 -0.01540 -0.01543 2.64995 R2 2.81970 -0.00044 0.00000 0.00137 0.00134 2.82103 R3 2.26617 -0.00618 0.00000 -0.00873 -0.00873 2.25744 R4 2.60479 0.00684 0.00000 0.02479 0.02481 2.62960 R5 2.83232 -0.00211 0.00000 -0.00260 -0.00257 2.82975 R6 2.25780 0.00738 0.00000 0.01249 0.01249 2.27029 R7 2.49853 0.01382 0.00000 0.04901 0.04902 2.54754 R8 2.04176 0.00142 0.00000 0.00361 0.00361 2.04537 R9 2.04259 0.00111 0.00000 0.00222 0.00222 2.04481 A1 1.87138 0.00177 0.00000 0.00289 0.00284 1.87422 A2 2.15066 -0.00379 0.00000 -0.00484 -0.00482 2.14585 A3 2.26114 0.00203 0.00000 0.00195 0.00198 2.26312 A4 1.89146 0.00202 0.00000 0.01003 0.01002 1.90148 A5 1.88133 -0.00031 0.00000 -0.00333 -0.00328 1.87805 A6 2.15814 -0.00209 0.00000 -0.01710 -0.01712 2.14101 A7 2.24372 0.00240 0.00000 0.02043 0.02040 2.26413 A8 1.89119 -0.00239 0.00000 -0.00755 -0.00751 1.88368 A9 2.10333 0.00321 0.00000 0.03473 0.03471 2.13804 A10 2.28866 -0.00082 0.00000 -0.02718 -0.02719 2.26147 A11 1.88942 -0.00109 0.00000 -0.00204 -0.00206 1.88736 A12 2.10399 0.00238 0.00000 0.03034 0.03036 2.13435 A13 2.28977 -0.00128 0.00000 -0.02831 -0.02829 2.26148 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013818 0.000450 NO RMS Force 0.003388 0.000300 NO Maximum Displacement 0.045809 0.001800 NO RMS Displacement 0.015475 0.001200 NO Predicted change in Energy=-7.533571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690060 0.043844 -0.001075 2 8 0 -0.288202 0.078876 -0.001072 3 6 0 0.130590 1.405883 -0.001074 4 6 0 -1.094250 2.267332 -0.001075 5 6 0 -2.171546 1.456891 -0.001074 6 1 0 -1.044799 3.348565 -0.001075 7 1 0 -3.223834 1.708998 -0.001074 8 8 0 1.290190 1.719980 -0.001072 9 8 0 -2.314519 -0.974528 -0.001072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402296 0.000000 3 C 2.273746 1.391523 0.000000 4 C 2.301932 2.332179 1.497441 0.000000 5 C 1.492827 2.333647 2.302701 1.348102 0.000000 6 H 3.367127 3.356085 2.270585 1.082363 2.201815 7 H 2.263891 3.357862 3.368092 2.201560 1.082067 8 O 3.419258 2.276960 1.201386 2.446457 3.471719 9 O 1.194584 2.283773 3.412465 3.463916 2.435619 6 7 8 9 6 H 0.000000 7 H 2.726972 0.000000 8 O 2.846834 4.514038 0.000000 9 O 4.505699 2.833401 4.500478 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 1.138030 -0.162463 0.000002 2 8 0 -0.007180 -0.971740 -0.000001 3 6 0 -1.135711 -0.157643 0.000001 4 6 0 -0.667964 1.264870 0.000001 5 6 0 0.680123 1.258400 0.000001 6 1 0 -1.353476 2.102475 0.000001 7 1 0 1.373463 2.089153 0.000000 8 8 0 -2.253324 -0.598403 -0.000002 9 8 0 2.247147 -0.606184 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8107286 2.4337400 1.7930228 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.6652530152 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.22D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000403 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18959936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289270871 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0090 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 0.004511236 0.007143174 0.000000739 2 8 -0.003174720 -0.001120381 -0.000000364 3 6 0.001675645 0.002720376 0.000000347 4 6 -0.008353814 -0.010397868 -0.000000070 5 6 0.012003231 0.007328760 -0.000000255 6 1 0.000346904 -0.000253534 0.000000020 7 1 -0.000087587 -0.000194333 -0.000000023 8 8 -0.005931989 -0.001231176 -0.000000144 9 8 -0.000988906 -0.003995018 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.012003231 RMS 0.004398994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013520207 RMS 0.002770640 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 4 3 5 7 6 8 9 DE= -3.21D-04 DEPred=-7.53D-04 R= 4.26D-01 Trust test= 4.26D-01 RLast= 9.00D-02 DXMaxT set to 2.12D-01 ITU= 0 0 -1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00456 0.00489 0.00663 0.00718 Eigenvalues --- 0.01030 0.09548 0.16001 0.22725 0.23184 Eigenvalues --- 0.25120 0.25908 0.28851 0.31039 0.31810 Eigenvalues --- 0.31932 0.36186 0.39492 0.55944 0.63746 Eigenvalues --- 0.93526 RFO step: Lambda=-1.72537313D-04 EMin= 4.47612133D-03 Quartic linear search produced a step of -0.36436. Iteration 1 RMS(Cart)= 0.00498061 RMS(Int)= 0.00001004 Iteration 2 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64995 -0.00476 0.00562 -0.01280 -0.00718 2.64278 R2 2.82103 -0.00142 -0.00049 -0.00191 -0.00238 2.81865 R3 2.25744 0.00392 0.00318 0.00142 0.00460 2.26204 R4 2.62960 -0.00135 -0.00904 0.00867 -0.00037 2.62922 R5 2.82975 -0.00362 0.00094 -0.00750 -0.00658 2.82318 R6 2.27029 -0.00605 -0.00455 -0.00130 -0.00585 2.26444 R7 2.54754 -0.01352 -0.01786 -0.00528 -0.02314 2.52440 R8 2.04537 -0.00024 -0.00132 0.00176 0.00044 2.04581 R9 2.04481 0.00004 -0.00081 0.00184 0.00103 2.04584 A1 1.87422 0.00051 -0.00103 0.00195 0.00093 1.87515 A2 2.14585 -0.00166 0.00176 -0.00719 -0.00545 2.14040 A3 2.26312 0.00115 -0.00072 0.00525 0.00452 2.26764 A4 1.90148 -0.00296 -0.00365 -0.00180 -0.00545 1.89603 A5 1.87805 0.00038 0.00120 -0.00090 0.00028 1.87832 A6 2.14101 0.00022 0.00624 -0.00427 0.00198 2.14299 A7 2.26413 -0.00060 -0.00743 0.00517 -0.00225 2.26187 A8 1.88368 0.00119 0.00274 -0.00003 0.00270 1.88638 A9 2.13804 -0.00096 -0.01265 0.00672 -0.00592 2.13212 A10 2.26147 -0.00023 0.00991 -0.00669 0.00322 2.26469 A11 1.88736 0.00088 0.00075 0.00079 0.00155 1.88891 A12 2.13435 -0.00065 -0.01106 0.00627 -0.00479 2.12955 A13 2.26148 -0.00022 0.01031 -0.00706 0.00325 2.26473 D1 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D3 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D5 3.14159 0.00000 0.00000 0.00001 0.00002 -3.14158 D6 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013520 0.000450 NO RMS Force 0.002771 0.000300 NO Maximum Displacement 0.016072 0.001800 NO RMS Displacement 0.004984 0.001200 NO Predicted change in Energy=-2.333180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688146 0.047470 -0.001065 2 8 0 -0.289967 0.077394 -0.001074 3 6 0 0.126286 1.404992 -0.001070 4 6 0 -1.097076 2.262493 -0.001071 5 6 0 -2.165474 1.460596 -0.001074 6 1 0 -1.042932 3.343734 -0.001074 7 1 0 -3.218830 1.710576 -0.001080 8 8 0 1.281685 1.722725 -0.001079 9 8 0 -2.311979 -0.974141 -0.001076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398499 0.000000 3 C 2.266060 1.391324 0.000000 4 C 2.292529 2.329396 1.493962 0.000000 5 C 1.491565 2.330402 2.292434 1.335857 0.000000 6 H 3.358818 3.352005 2.264021 1.082596 2.192330 7 H 2.260291 3.353434 3.359044 2.192362 1.082611 8 O 3.409747 2.275347 1.198292 2.439233 3.457112 9 O 1.197020 2.279091 3.406671 3.457136 2.439141 6 7 8 9 6 H 0.000000 7 H 2.720613 0.000000 8 O 2.833993 4.500531 0.000000 9 O 4.500503 2.833740 4.493051 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 1.134255 -0.158115 -0.000008 2 8 0 -0.002450 -0.972795 0.000000 3 6 0 -1.131804 -0.160181 -0.000003 4 6 0 -0.667255 1.259719 -0.000002 5 6 0 0.668602 1.258901 0.000001 6 1 0 -1.359103 2.092401 0.000000 7 1 0 1.361510 2.090722 0.000007 8 8 0 -2.246875 -0.598951 0.000005 9 8 0 2.246175 -0.601387 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8321415 2.4450369 1.8006378 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.2091675676 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.000000 -0.001235 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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(RB3LYP) = -379.289529190 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0088 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 0.002209022 0.001066006 -0.000003154 2 8 -0.002068917 -0.000529090 0.000001416 3 6 -0.000284835 0.001458731 -0.000001095 4 6 0.000576077 -0.001076021 0.000000170 5 6 -0.000078637 -0.000080872 0.000001074 6 1 0.000135487 -0.000298913 -0.000000088 7 1 0.000217723 -0.000109081 0.000000122 8 8 -0.000509981 -0.000189779 0.000000460 9 8 -0.000195939 -0.000240981 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209022 RMS 0.000741558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001910646 RMS 0.000427583 Search for a local minimum. Step number 10 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 7 6 8 9 10 DE= -2.58D-04 DEPred=-2.33D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 3.5676D-01 8.8544D-02 Trust test= 1.11D+00 RLast= 2.95D-02 DXMaxT set to 2.12D-01 ITU= 1 0 0 -1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00456 0.00489 0.00662 0.00717 Eigenvalues --- 0.01028 0.09889 0.15997 0.22418 0.23050 Eigenvalues --- 0.25158 0.26301 0.28791 0.29680 0.31813 Eigenvalues --- 0.32099 0.33419 0.39053 0.55978 0.61186 Eigenvalues --- 0.94986 RFO step: Lambda=-1.86698745D-05 EMin= 4.47701527D-03 Quartic linear search produced a step of 0.08954. Iteration 1 RMS(Cart)= 0.00118879 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64278 -0.00191 -0.00064 -0.00526 -0.00590 2.63688 R2 2.81865 -0.00054 -0.00021 -0.00156 -0.00177 2.81688 R3 2.26204 0.00031 0.00041 0.00062 0.00103 2.26307 R4 2.62922 0.00035 -0.00003 0.00238 0.00234 2.63157 R5 2.82318 -0.00133 -0.00059 -0.00405 -0.00464 2.81854 R6 2.26444 -0.00054 -0.00052 -0.00038 -0.00091 2.26354 R7 2.52440 -0.00045 -0.00207 0.00140 -0.00067 2.52373 R8 2.04581 -0.00029 0.00004 -0.00089 -0.00085 2.04496 R9 2.04584 -0.00024 0.00009 -0.00076 -0.00067 2.04517 A1 1.87515 0.00032 0.00008 0.00093 0.00101 1.87616 A2 2.14040 -0.00011 -0.00049 0.00038 -0.00010 2.14029 A3 2.26764 -0.00021 0.00040 -0.00131 -0.00091 2.26673 A4 1.89603 -0.00004 -0.00049 0.00068 0.00019 1.89621 A5 1.87832 -0.00017 0.00002 -0.00125 -0.00122 1.87710 A6 2.14299 0.00003 0.00018 -0.00050 -0.00033 2.14267 A7 2.26187 0.00014 -0.00020 0.00175 0.00155 2.26342 A8 1.88638 0.00013 0.00024 0.00084 0.00108 1.88746 A9 2.13212 -0.00022 -0.00053 -0.00012 -0.00065 2.13147 A10 2.26469 0.00009 0.00029 -0.00072 -0.00043 2.26426 A11 1.88891 -0.00025 0.00014 -0.00120 -0.00106 1.88785 A12 2.12955 0.00007 -0.00043 0.00149 0.00106 2.13061 A13 2.26473 0.00018 0.00029 -0.00029 0.00000 2.26473 D1 0.00001 0.00000 0.00000 -0.00012 -0.00012 -0.00011 D2 3.14158 0.00000 0.00000 0.00010 0.00010 -3.14150 D3 -0.00001 0.00000 0.00000 0.00012 0.00012 0.00011 D4 3.14158 0.00000 0.00000 0.00011 0.00011 -3.14150 D5 -3.14158 0.00000 0.00000 -0.00012 -0.00012 3.14149 D6 0.00001 0.00000 0.00000 -0.00013 -0.00013 -0.00012 D7 -0.00001 0.00000 0.00000 0.00008 0.00007 0.00007 D8 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14155 D11 3.14158 0.00000 0.00000 0.00011 0.00011 -3.14150 D12 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D13 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00007 D14 -3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14154 D15 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.001911 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.003806 0.001800 NO RMS Displacement 0.001189 0.001200 YES Predicted change in Energy=-1.119199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687047 0.048296 -0.001142 2 8 0 -0.291981 0.077654 -0.001064 3 6 0 0.125370 1.406208 -0.001094 4 6 0 -1.096560 2.261472 -0.001103 5 6 0 -2.165000 1.460221 -0.001074 6 1 0 -1.042466 3.342263 -0.001088 7 1 0 -3.217910 1.710545 -0.001025 8 8 0 1.280584 1.722806 -0.001025 9 8 0 -2.311423 -0.973624 -0.001047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395375 0.000000 3 C 2.264681 1.392565 0.000000 4 C 2.290594 2.327318 1.491505 0.000000 5 C 1.490627 2.328023 2.291006 1.335502 0.000000 6 H 3.356442 3.349761 2.261006 1.082144 2.191384 7 H 2.259782 3.350730 3.357103 2.191722 1.082258 8 O 3.407465 2.275849 1.197813 2.437412 3.455575 9 O 1.197566 2.276693 3.406106 3.455681 2.438245 6 7 8 9 6 H 0.000000 7 H 2.719386 0.000000 8 O 2.831820 4.498511 0.000000 9 O 4.498570 2.833104 4.491464 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 1.132870 -0.157890 0.000068 2 8 0 -0.000633 -0.971671 -0.000009 3 6 0 -1.131810 -0.159466 0.000020 4 6 0 -0.667710 1.257996 0.000029 5 6 0 0.667793 1.258328 0.000001 6 1 0 -1.359627 2.090034 0.000014 7 1 0 1.359759 2.090473 -0.000048 8 8 0 -2.245852 -0.599541 -0.000049 9 8 0 2.245612 -0.600576 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8435205 2.4469386 1.8024593 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3534986931 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000003 -0.000200 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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(RB3LYP) = -379.289542464 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0088 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 0.000967281 -0.000067315 0.000027869 2 8 -0.000520092 -0.000393083 -0.000011567 3 6 -0.000253166 0.000388565 0.000006712 4 6 0.000044485 -0.000027862 -0.000000351 5 6 -0.000329393 0.000088197 -0.000009670 6 1 0.000119422 0.000053952 0.000000872 7 1 -0.000009485 -0.000063672 -0.000001222 8 8 0.000155646 -0.000034890 -0.000003014 9 8 -0.000174698 0.000056107 -0.000009628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967281 RMS 0.000256823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540380 RMS 0.000134357 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 7 6 8 9 10 11 DE= -1.33D-05 DEPred=-1.12D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-03 DXNew= 3.5676D-01 2.6596D-02 Trust test= 1.19D+00 RLast= 8.87D-03 DXMaxT set to 2.12D-01 ITU= 1 1 0 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00448 0.00456 0.00489 0.00662 0.00717 Eigenvalues --- 0.01028 0.10003 0.15849 0.18471 0.22988 Eigenvalues --- 0.24819 0.27060 0.28615 0.29947 0.31759 Eigenvalues --- 0.31878 0.33400 0.38585 0.56020 0.63850 Eigenvalues --- 0.94922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.44895956D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23516 -0.23516 Iteration 1 RMS(Cart)= 0.00059726 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63688 -0.00054 -0.00139 -0.00120 -0.00259 2.63429 R2 2.81688 0.00017 -0.00042 0.00089 0.00047 2.81735 R3 2.26307 0.00004 0.00024 0.00017 0.00041 2.26348 R4 2.63157 0.00029 0.00055 0.00084 0.00139 2.63295 R5 2.81854 -0.00009 -0.00109 0.00015 -0.00095 2.81759 R6 2.26354 0.00014 -0.00021 0.00022 0.00001 2.26355 R7 2.52373 0.00011 -0.00016 0.00025 0.00010 2.52383 R8 2.04496 0.00006 -0.00020 0.00037 0.00017 2.04512 R9 2.04517 -0.00001 -0.00016 0.00010 -0.00006 2.04511 A1 1.87616 0.00020 0.00024 0.00074 0.00098 1.87714 A2 2.14029 0.00010 -0.00002 0.00053 0.00051 2.14080 A3 2.26673 -0.00030 -0.00021 -0.00128 -0.00149 2.26524 A4 1.89621 -0.00009 0.00004 -0.00061 -0.00056 1.89565 A5 1.87710 0.00007 -0.00029 0.00054 0.00025 1.87735 A6 2.14267 -0.00012 -0.00008 -0.00077 -0.00084 2.14182 A7 2.26342 0.00005 0.00036 0.00023 0.00059 2.26402 A8 1.88746 -0.00008 0.00025 -0.00035 -0.00010 1.88736 A9 2.13147 -0.00008 -0.00015 -0.00037 -0.00052 2.13094 A10 2.26426 0.00016 -0.00010 0.00072 0.00062 2.26488 A11 1.88785 -0.00010 -0.00025 -0.00032 -0.00057 1.88728 A12 2.13061 -0.00001 0.00025 -0.00006 0.00019 2.13080 A13 2.26473 0.00012 0.00000 0.00038 0.00038 2.26511 D1 -0.00011 0.00001 -0.00003 0.00107 0.00105 0.00094 D2 -3.14150 0.00000 0.00002 -0.00094 -0.00092 3.14076 D3 0.00011 -0.00001 0.00003 -0.00119 -0.00116 -0.00105 D4 -3.14150 -0.00001 0.00003 -0.00101 -0.00099 3.14070 D5 3.14149 0.00001 -0.00003 0.00102 0.00099 -3.14071 D6 -0.00012 0.00001 -0.00003 0.00120 0.00117 0.00105 D7 0.00007 0.00000 0.00002 -0.00060 -0.00058 -0.00051 D8 3.14158 0.00000 0.00000 0.00008 0.00007 -3.14154 D9 0.00000 0.00000 0.00000 -0.00017 -0.00017 -0.00016 D10 3.14155 0.00000 -0.00001 0.00034 0.00032 -3.14131 D11 -3.14150 0.00000 0.00002 -0.00090 -0.00088 3.14081 D12 0.00005 0.00000 0.00001 -0.00040 -0.00038 -0.00034 D13 -0.00007 0.00000 -0.00002 0.00081 0.00079 0.00073 D14 3.14154 0.00000 -0.00001 0.00061 0.00060 -3.14105 D15 3.14157 0.00000 0.00000 0.00026 0.00025 -3.14136 D16 0.00000 0.00000 0.00000 0.00006 0.00005 0.00005 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.001816 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-1.602508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686086 0.048374 -0.000440 2 8 0 -0.292381 0.077254 -0.001144 3 6 0 0.124872 1.406608 -0.000953 4 6 0 -1.096638 2.261597 -0.000797 5 6 0 -2.165048 1.460220 -0.001102 6 1 0 -1.041964 3.342449 -0.000897 7 1 0 -3.218045 1.710041 -0.001558 8 8 0 1.280283 1.722510 -0.001502 9 8 0 -2.311424 -0.973213 -0.001270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394004 0.000000 3 C 2.263707 1.393299 0.000000 4 C 2.290373 2.327699 1.491004 0.000000 5 C 1.490878 2.327977 2.290548 1.335554 0.000000 6 H 3.356460 3.350130 2.260306 1.082233 2.191826 7 H 2.260097 3.350448 3.356660 2.191935 1.082226 8 O 3.406183 2.275992 1.197818 2.437288 3.455301 9 O 1.197784 2.275964 3.405743 3.455387 2.437832 6 7 8 9 6 H 0.000000 7 H 2.720309 0.000000 8 O 2.831437 4.498345 0.000000 9 O 4.498495 2.832281 4.490800 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 1.132031 -0.158352 -0.000630 2 8 0 -0.000021 -0.971806 0.000073 3 6 0 -1.131677 -0.159010 -0.000118 4 6 0 -0.667882 1.258025 -0.000273 5 6 0 0.667672 1.258365 0.000031 6 1 0 -1.360378 2.089696 -0.000174 7 1 0 1.359931 2.090225 0.000487 8 8 0 -2.245416 -0.599865 0.000431 9 8 0 2.245384 -0.600089 0.000199 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8434605 2.4477777 1.8029105 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3763370446 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 -0.000029 -0.000058 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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(RB3LYP) = -379.289544130 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0088 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 0.000160942 -0.000289242 -0.000258481 2 8 -0.000116369 -0.000040068 0.000097736 3 6 0.000148588 0.000120383 -0.000033418 4 6 -0.000093235 0.000107179 -0.000007687 5 6 -0.000113289 0.000067416 0.000091833 6 1 0.000078590 -0.000006315 -0.000009387 7 1 -0.000018611 -0.000061338 0.000012655 8 8 0.000035222 -0.000004592 0.000018112 9 8 -0.000081839 0.000106577 0.000088638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289242 RMS 0.000109357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150437 RMS 0.000063218 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 4 3 5 7 6 8 9 10 11 12 DE= -1.67D-06 DEPred=-1.60D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-03 DXNew= 3.5676D-01 1.5022D-02 Trust test= 1.04D+00 RLast= 5.01D-03 DXMaxT set to 2.12D-01 ITU= 1 1 1 0 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00448 0.00457 0.00499 0.00699 0.00802 Eigenvalues --- 0.01051 0.10342 0.12594 0.16203 0.23072 Eigenvalues --- 0.24463 0.27628 0.29040 0.30258 0.31843 Eigenvalues --- 0.32370 0.33656 0.40261 0.55927 0.63650 Eigenvalues --- 0.94058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.38376010D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66426 0.60918 -0.27344 Iteration 1 RMS(Cart)= 0.00125557 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63429 -0.00003 -0.00074 -0.00121 -0.00195 2.63234 R2 2.81735 0.00011 -0.00064 0.00097 0.00033 2.81768 R3 2.26348 -0.00005 0.00014 0.00009 0.00023 2.26371 R4 2.63295 0.00014 0.00018 0.00095 0.00113 2.63408 R5 2.81759 0.00009 -0.00095 0.00025 -0.00070 2.81689 R6 2.26355 0.00003 -0.00025 0.00019 -0.00006 2.26349 R7 2.52383 0.00012 -0.00022 0.00030 0.00008 2.52391 R8 2.04512 0.00000 -0.00029 0.00033 0.00004 2.04517 R9 2.04511 0.00000 -0.00016 0.00009 -0.00007 2.04504 A1 1.87714 -0.00002 -0.00005 0.00066 0.00060 1.87774 A2 2.14080 0.00015 -0.00020 0.00078 0.00057 2.14138 A3 2.26524 -0.00013 0.00025 -0.00143 -0.00118 2.26406 A4 1.89565 0.00006 0.00024 -0.00048 -0.00024 1.89541 A5 1.87735 -0.00004 -0.00042 0.00044 0.00002 1.87736 A6 2.14182 0.00001 0.00019 -0.00073 -0.00053 2.14129 A7 2.26402 0.00004 0.00022 0.00029 0.00052 2.26453 A8 1.88736 -0.00001 0.00033 -0.00034 -0.00002 1.88735 A9 2.13094 -0.00007 0.00000 -0.00055 -0.00055 2.13039 A10 2.26488 0.00009 -0.00033 0.00089 0.00057 2.26545 A11 1.88728 0.00001 -0.00010 -0.00026 -0.00036 1.88692 A12 2.13080 -0.00007 0.00023 -0.00024 -0.00002 2.13078 A13 2.26511 0.00006 -0.00013 0.00050 0.00038 2.26548 D1 0.00094 -0.00006 -0.00038 -0.00310 -0.00348 -0.00254 D2 3.14076 0.00004 0.00034 0.00293 0.00328 -3.13915 D3 -0.00105 0.00006 0.00042 0.00384 0.00426 0.00321 D4 3.14070 0.00005 0.00036 0.00303 0.00339 -3.13909 D5 -3.14071 -0.00005 -0.00036 -0.00277 -0.00313 3.13935 D6 0.00105 -0.00006 -0.00043 -0.00358 -0.00400 -0.00295 D7 -0.00051 0.00003 0.00021 0.00137 0.00158 0.00107 D8 -3.14154 0.00001 -0.00003 0.00022 0.00019 -3.14135 D9 -0.00016 0.00000 0.00006 0.00110 0.00116 0.00099 D10 -3.14131 -0.00002 -0.00012 -0.00059 -0.00071 3.14117 D11 3.14081 0.00003 0.00032 0.00236 0.00268 -3.13970 D12 -0.00034 0.00001 0.00014 0.00067 0.00081 0.00048 D13 0.00073 -0.00004 -0.00029 -0.00294 -0.00323 -0.00250 D14 -3.14105 -0.00003 -0.00022 -0.00205 -0.00227 3.13987 D15 -3.14136 -0.00002 -0.00009 -0.00108 -0.00117 3.14066 D16 0.00005 0.00000 -0.00002 -0.00019 -0.00021 -0.00016 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.004634 0.001800 NO RMS Displacement 0.001256 0.001200 NO Predicted change in Energy=-1.522647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685416 0.048387 -0.002892 2 8 0 -0.292739 0.077033 -0.000895 3 6 0 0.124577 1.406992 -0.001126 4 6 0 -1.096689 2.261680 -0.001911 5 6 0 -2.165064 1.460184 -0.000861 6 1 0 -1.041495 3.342527 -0.001828 7 1 0 -3.218140 1.709509 0.000441 8 8 0 1.280099 1.722371 0.000104 9 8 0 -2.311565 -0.972843 -0.000693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392973 0.000000 3 C 2.263158 1.393895 0.000000 4 C 2.290254 2.327878 1.490632 0.000000 5 C 1.491052 2.327811 2.290259 1.335598 0.000000 6 H 3.356485 3.350237 2.259651 1.082256 2.192173 7 H 2.260217 3.350067 3.356379 2.192134 1.082190 8 O 3.405365 2.276172 1.197788 2.437207 3.455125 9 O 1.197906 2.275499 3.405643 3.455151 2.437434 6 7 8 9 6 H 0.000000 7 H 2.721127 0.000000 8 O 2.831026 4.498257 0.000000 9 O 4.498389 2.831413 4.490460 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 1.131470 -0.158766 0.001647 2 8 0 0.000420 -0.971844 0.000055 3 6 0 -1.131688 -0.158654 0.000290 4 6 0 -0.667973 1.258015 0.000641 5 6 0 0.667624 1.258301 -0.000650 6 1 0 -1.360922 2.089339 0.000479 7 1 0 1.360204 2.089844 -0.002283 8 8 0 -2.245182 -0.600046 -0.000630 9 8 0 2.245278 -0.599680 -0.000645 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8442238 2.4482084 1.8031978 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3933145411 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000026 -0.000035 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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(RB3LYP) = -379.289542555 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0088 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 -0.000395907 -0.000336834 0.000750188 2 8 0.000244773 0.000163543 -0.000242852 3 6 0.000333361 -0.000120494 -0.000024982 4 6 -0.000190187 0.000199255 0.000067702 5 6 0.000041609 0.000063666 -0.000276165 6 1 0.000034131 -0.000017781 0.000033480 7 1 -0.000032093 -0.000042409 -0.000042036 8 8 -0.000013936 0.000017499 -0.000011186 9 8 -0.000021752 0.000073556 -0.000254150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750188 RMS 0.000223250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343360 RMS 0.000109426 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 4 3 5 7 6 8 9 10 11 12 13 DE= 1.57D-06 DEPred=-1.52D-06 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.08D-02 DXMaxT set to 1.06D-01 ITU= -1 1 1 1 0 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00448 0.00457 0.00519 0.00696 0.00993 Eigenvalues --- 0.02905 0.08088 0.09942 0.16102 0.22641 Eigenvalues --- 0.24378 0.25266 0.27997 0.29154 0.30877 Eigenvalues --- 0.31888 0.33920 0.38943 0.54164 0.61267 Eigenvalues --- 0.94170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.31418696D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.31747 0.78659 -0.17852 0.07446 Iteration 1 RMS(Cart)= 0.00106632 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63234 0.00034 0.00150 -0.00016 0.00135 2.63368 R2 2.81768 0.00008 -0.00004 0.00016 0.00011 2.81779 R3 2.26371 -0.00005 -0.00019 -0.00012 -0.00031 2.26340 R4 2.63408 0.00002 -0.00080 0.00028 -0.00052 2.63356 R5 2.81689 0.00024 0.00073 0.00011 0.00084 2.81773 R6 2.26349 -0.00001 0.00011 -0.00015 -0.00004 2.26345 R7 2.52391 0.00011 0.00000 0.00009 0.00009 2.52401 R8 2.04517 -0.00002 0.00005 -0.00012 -0.00006 2.04510 R9 2.04504 0.00002 0.00009 -0.00004 0.00005 2.04510 A1 1.87774 -0.00013 -0.00038 -0.00015 -0.00053 1.87720 A2 2.14138 0.00013 -0.00033 0.00058 0.00025 2.14163 A3 2.26406 0.00000 0.00072 -0.00043 0.00029 2.26435 A4 1.89541 0.00011 0.00009 0.00027 0.00036 1.89577 A5 1.87736 -0.00008 0.00011 -0.00024 -0.00013 1.87723 A6 2.14129 0.00006 0.00030 0.00011 0.00041 2.14170 A7 2.26453 0.00001 -0.00041 0.00012 -0.00028 2.26425 A8 1.88735 0.00002 -0.00008 0.00005 -0.00003 1.88731 A9 2.13039 -0.00004 0.00037 -0.00058 -0.00021 2.13018 A10 2.26545 0.00003 -0.00029 0.00053 0.00025 2.26569 A11 1.88692 0.00008 0.00027 0.00008 0.00034 1.88726 A12 2.13078 -0.00009 -0.00005 -0.00051 -0.00056 2.13022 A13 2.26548 0.00001 -0.00022 0.00043 0.00022 2.26570 D1 -0.00254 0.00015 0.00249 -0.00032 0.00217 -0.00037 D2 -3.13915 -0.00014 -0.00234 -0.00024 -0.00258 3.14145 D3 0.00321 -0.00018 -0.00304 -0.00062 -0.00366 -0.00045 D4 -3.13909 -0.00014 -0.00242 0.00004 -0.00239 -3.14148 D5 3.13935 0.00014 0.00225 -0.00070 0.00155 3.14089 D6 -0.00295 0.00018 0.00286 -0.00005 0.00282 -0.00014 D7 0.00107 -0.00008 -0.00114 0.00105 -0.00010 0.00097 D8 -3.14135 -0.00005 -0.00012 -0.00108 -0.00120 3.14064 D9 0.00099 -0.00004 -0.00081 -0.00146 -0.00226 -0.00127 D10 3.14117 0.00003 0.00052 -0.00105 -0.00053 3.14064 D11 -3.13970 -0.00006 -0.00193 0.00087 -0.00106 -3.14075 D12 0.00048 0.00000 -0.00060 0.00127 0.00067 0.00115 D13 -0.00250 0.00013 0.00229 0.00123 0.00352 0.00102 D14 3.13987 0.00009 0.00161 0.00051 0.00213 -3.14119 D15 3.14066 0.00006 0.00083 0.00079 0.00161 -3.14092 D16 -0.00016 0.00002 0.00015 0.00007 0.00021 0.00006 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.003474 0.001800 NO RMS Displacement 0.001066 0.001200 YES Predicted change in Energy=-2.118029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685840 0.048209 -0.001060 2 8 0 -0.292458 0.077222 -0.001008 3 6 0 0.124915 1.406874 -0.001780 4 6 0 -1.096739 2.261786 -0.000971 5 6 0 -2.165107 1.460199 -0.001402 6 1 0 -1.041345 3.342589 -0.000474 7 1 0 -3.218280 1.709243 -0.001397 8 8 0 1.280320 1.722605 -0.000947 9 8 0 -2.311899 -0.972887 -0.000623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393684 0.000000 3 C 2.263804 1.393619 0.000000 4 C 2.290625 2.327914 1.491078 0.000000 5 C 1.491111 2.327969 2.290643 1.335647 0.000000 6 H 3.356832 3.350142 2.259902 1.082222 2.192313 7 H 2.259956 3.350212 3.356840 2.192314 1.082218 8 O 3.406129 2.276162 1.197768 2.437443 3.455405 9 O 1.197742 2.276152 3.406072 3.455390 2.437510 6 7 8 9 6 H 0.000000 7 H 2.721556 0.000000 8 O 2.830986 4.498620 0.000000 9 O 4.498627 2.831138 4.491070 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 1.131924 -0.158806 -0.000015 2 8 0 -0.000002 -0.971886 -0.000067 3 6 0 -1.131879 -0.158850 0.000704 4 6 0 -0.667831 1.258179 -0.000104 5 6 0 0.667816 1.258239 0.000326 6 1 0 -1.360821 2.089425 -0.000601 7 1 0 1.360735 2.089538 0.000322 8 8 0 -2.245540 -0.599766 -0.000128 9 8 0 2.245530 -0.599790 -0.000453 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8441229 2.4474580 1.8027830 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3692694021 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 -0.000037 0.000050 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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(RB3LYP) = -379.289544433 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0088 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 0.000011761 0.000025924 -0.000023555 2 8 0.000015808 -0.000040218 -0.000089981 3 6 0.000011254 0.000019597 0.000292732 4 6 -0.000075694 0.000005821 -0.000109676 5 6 0.000031511 0.000051951 0.000031446 6 1 0.000008994 0.000006021 -0.000016523 7 1 -0.000011017 -0.000008787 0.000013928 8 8 0.000039616 -0.000002737 -0.000098705 9 8 -0.000032234 -0.000057572 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292732 RMS 0.000071092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069362 RMS 0.000032760 Search for a local minimum. Step number 14 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 7 6 8 9 10 11 12 13 14 DE= -1.88D-06 DEPred=-2.12D-06 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-03 DXNew= 1.7838D-01 2.5651D-02 Trust test= 8.87D-01 RLast= 8.55D-03 DXMaxT set to 1.06D-01 ITU= 1 -1 1 1 1 0 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00448 0.00457 0.00571 0.00956 0.01653 Eigenvalues --- 0.05822 0.08327 0.11449 0.16111 0.22654 Eigenvalues --- 0.24548 0.27663 0.28347 0.29471 0.30546 Eigenvalues --- 0.31869 0.34295 0.38553 0.52483 0.60771 Eigenvalues --- 0.89958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.05603728D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.34758 0.21366 0.78853 -0.45543 0.10567 Iteration 1 RMS(Cart)= 0.00062720 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63368 0.00002 -0.00030 -0.00014 -0.00044 2.63324 R2 2.81779 0.00003 0.00014 0.00017 0.00030 2.81810 R3 2.26340 0.00007 0.00014 -0.00014 0.00000 2.26340 R4 2.63356 0.00004 0.00008 0.00039 0.00047 2.63403 R5 2.81773 0.00005 -0.00008 0.00018 0.00010 2.81783 R6 2.26345 0.00004 0.00015 -0.00024 -0.00009 2.26336 R7 2.52401 -0.00002 0.00001 0.00003 0.00003 2.52404 R8 2.04510 0.00001 0.00017 -0.00019 -0.00002 2.04509 R9 2.04510 0.00001 0.00004 -0.00004 0.00000 2.04510 A1 1.87720 0.00000 0.00032 -0.00030 0.00002 1.87722 A2 2.14163 0.00000 -0.00023 0.00077 0.00054 2.14217 A3 2.26435 0.00000 -0.00010 -0.00046 -0.00056 2.26380 A4 1.89577 -0.00001 -0.00034 0.00043 0.00009 1.89586 A5 1.87723 0.00000 0.00030 -0.00041 -0.00011 1.87712 A6 2.14170 -0.00001 -0.00030 0.00021 -0.00008 2.14162 A7 2.26425 0.00002 0.00000 0.00020 0.00020 2.26445 A8 1.88731 0.00000 -0.00012 0.00010 -0.00002 1.88729 A9 2.13018 -0.00001 0.00027 -0.00082 -0.00055 2.12963 A10 2.26569 0.00001 -0.00015 0.00072 0.00057 2.26626 A11 1.88726 0.00001 -0.00015 0.00018 0.00002 1.88728 A12 2.13022 -0.00002 0.00033 -0.00076 -0.00044 2.12978 A13 2.26570 0.00001 -0.00017 0.00059 0.00042 2.26612 D1 -0.00037 0.00003 0.00049 0.00040 0.00089 0.00052 D2 3.14145 0.00002 -0.00008 0.00005 -0.00004 3.14142 D3 -0.00045 0.00002 0.00009 0.00030 0.00039 -0.00006 D4 -3.14148 -0.00001 -0.00029 -0.00018 -0.00047 3.14124 D5 3.14089 0.00002 0.00072 0.00068 0.00140 -3.14089 D6 -0.00014 0.00000 0.00034 0.00020 0.00054 0.00041 D7 0.00097 -0.00006 -0.00084 -0.00088 -0.00172 -0.00075 D8 3.14064 0.00005 0.00073 0.00083 0.00155 -3.14099 D9 -0.00127 0.00007 0.00091 0.00108 0.00199 0.00072 D10 3.14064 0.00005 0.00077 0.00087 0.00164 -3.14090 D11 -3.14075 -0.00005 -0.00080 -0.00079 -0.00159 3.14084 D12 0.00115 -0.00007 -0.00094 -0.00100 -0.00194 -0.00079 D13 0.00102 -0.00005 -0.00060 -0.00082 -0.00142 -0.00040 D14 -3.14119 -0.00002 -0.00018 -0.00029 -0.00047 3.14152 D15 -3.14092 -0.00003 -0.00045 -0.00059 -0.00104 3.14123 D16 0.00006 -0.00001 -0.00003 -0.00006 -0.00009 -0.00003 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002224 0.001800 NO RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-5.657385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685681 0.048101 -0.000884 2 8 0 -0.292533 0.077198 -0.001137 3 6 0 0.124950 1.407076 -0.000603 4 6 0 -1.096821 2.261915 -0.001045 5 6 0 -2.165118 1.460203 -0.000879 6 1 0 -1.040925 3.342684 -0.001393 7 1 0 -3.218423 1.708695 -0.001028 8 8 0 1.280343 1.722665 -0.001282 9 8 0 -2.312224 -0.972696 -0.001411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393451 0.000000 3 C 2.263890 1.393868 0.000000 4 C 2.290793 2.328061 1.491132 0.000000 5 C 1.491272 2.327934 2.290684 1.335665 0.000000 6 H 3.357080 3.350147 2.259612 1.082213 2.192611 7 H 2.259839 3.350017 3.356951 2.192544 1.082220 8 O 3.406092 2.276291 1.197718 2.437560 3.455443 9 O 1.197741 2.276275 3.406337 3.455419 2.437343 6 7 8 9 6 H 0.000000 7 H 2.722391 0.000000 8 O 2.830680 4.498788 0.000000 9 O 4.498745 2.830381 4.491270 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 1.131855 -0.159090 -0.000187 2 8 0 0.000043 -0.971930 0.000066 3 6 0 -1.132035 -0.158746 -0.000467 4 6 0 -0.667808 1.258282 -0.000026 5 6 0 0.667857 1.258160 -0.000192 6 1 0 -1.361153 2.089220 0.000323 7 1 0 1.361239 2.089077 -0.000042 8 8 0 -2.245613 -0.599735 0.000212 9 8 0 2.245657 -0.599577 0.000341 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8445541 2.4472293 1.8026888 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3642360054 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\maleic_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 0.000051 0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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(RB3LYP) = -379.289544459 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0088 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 -0.000099176 0.000202289 -0.000066011 2 8 0.000116608 -0.000032647 0.000085512 3 6 -0.000108455 -0.000068341 -0.000188747 4 6 -0.000019467 -0.000035792 0.000063282 5 6 0.000073231 0.000009201 0.000009440 6 1 -0.000040356 0.000016407 0.000007867 7 1 -0.000000875 0.000028975 -0.000004448 8 8 0.000059661 0.000004423 0.000065749 9 8 0.000018828 -0.000124516 0.000027356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202289 RMS 0.000078805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101732 RMS 0.000041635 Search for a local minimum. Step number 15 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 7 6 8 9 10 11 12 13 14 15 DE= -2.56D-08 DEPred=-5.66D-07 R= 4.53D-02 Trust test= 4.53D-02 RLast= 5.22D-03 DXMaxT set to 5.30D-02 ITU= -1 1 -1 1 1 1 0 0 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00448 0.00457 0.00571 0.00970 0.04423 Eigenvalues --- 0.05499 0.08714 0.10070 0.16098 0.22645 Eigenvalues --- 0.24927 0.27449 0.28576 0.29360 0.30547 Eigenvalues --- 0.31893 0.34658 0.38378 0.56717 0.59267 Eigenvalues --- 0.93868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.69630975D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45617 0.30110 0.07822 0.09543 0.06908 Iteration 1 RMS(Cart)= 0.00032822 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00006 0.00041 0.00007 0.00048 2.63372 R2 2.81810 -0.00002 -0.00028 0.00008 -0.00019 2.81790 R3 2.26340 0.00010 0.00001 0.00009 0.00010 2.26351 R4 2.63403 -0.00005 -0.00041 0.00004 -0.00037 2.63366 R5 2.81783 0.00002 -0.00008 0.00015 0.00007 2.81790 R6 2.26336 0.00006 0.00007 0.00008 0.00015 2.26351 R7 2.52404 -0.00008 -0.00006 -0.00003 -0.00009 2.52395 R8 2.04509 0.00001 0.00001 0.00002 0.00003 2.04512 R9 2.04510 0.00001 0.00000 0.00002 0.00002 2.04512 A1 1.87722 0.00002 -0.00005 0.00004 -0.00001 1.87721 A2 2.14217 -0.00010 -0.00048 -0.00005 -0.00053 2.14164 A3 2.26380 0.00008 0.00053 0.00001 0.00054 2.26434 A4 1.89586 -0.00005 -0.00006 -0.00006 -0.00011 1.89575 A5 1.87712 0.00003 0.00007 0.00003 0.00011 1.87723 A6 2.14162 -0.00003 0.00009 -0.00007 0.00002 2.14164 A7 2.26445 0.00000 -0.00016 0.00003 -0.00013 2.26431 A8 1.88729 0.00000 0.00003 -0.00002 0.00001 1.88730 A9 2.12963 0.00004 0.00048 -0.00003 0.00045 2.13008 A10 2.26626 -0.00004 -0.00051 0.00005 -0.00045 2.26581 A11 1.88728 0.00000 0.00000 0.00001 0.00001 1.88729 A12 2.12978 0.00003 0.00036 -0.00006 0.00030 2.13009 A13 2.26612 -0.00003 -0.00037 0.00005 -0.00031 2.26580 D1 0.00052 -0.00003 -0.00051 -0.00001 -0.00052 0.00000 D2 3.14142 0.00000 0.00017 0.00001 0.00018 -3.14158 D3 -0.00006 0.00001 0.00005 0.00002 0.00007 0.00001 D4 3.14124 0.00002 0.00034 0.00002 0.00037 -3.14158 D5 -3.14089 -0.00003 -0.00069 -0.00001 -0.00070 -3.14159 D6 0.00041 -0.00002 -0.00040 0.00000 -0.00040 0.00000 D7 -0.00075 0.00005 0.00074 0.00000 0.00074 -0.00001 D8 -3.14099 -0.00003 -0.00059 0.00000 -0.00059 -3.14159 D9 0.00072 -0.00004 -0.00071 0.00001 -0.00071 0.00002 D10 -3.14090 -0.00004 -0.00067 -0.00003 -0.00070 3.14158 D11 3.14084 0.00004 0.00074 0.00001 0.00075 3.14159 D12 -0.00079 0.00005 0.00078 -0.00003 0.00076 -0.00003 D13 -0.00040 0.00002 0.00039 -0.00001 0.00038 -0.00002 D14 3.14152 0.00001 0.00007 -0.00002 0.00005 3.14157 D15 3.14123 0.00002 0.00035 0.00003 0.00038 -3.14158 D16 -0.00003 0.00000 0.00003 0.00002 0.00005 0.00001 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-2.528081D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4913 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1977 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3939 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4911 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1977 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.3357 -DE/DX = -0.0001 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5569 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.7372 -DE/DX = -0.0001 ! ! A3 A(5,1,9) 129.7059 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 108.6249 -DE/DX = -0.0001 ! ! A5 A(2,3,4) 107.551 -DE/DX = 0.0 ! ! A6 A(2,3,8) 122.7058 -DE/DX = 0.0 ! ! A7 A(4,3,8) 129.7432 -DE/DX = 0.0 ! ! A8 A(3,4,5) 108.1339 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.0188 -DE/DX = 0.0 ! ! A10 A(5,4,6) 129.8473 -DE/DX = 0.0 ! ! A11 A(1,5,4) 108.1333 -DE/DX = 0.0 ! ! A12 A(1,5,7) 122.0277 -DE/DX = 0.0 ! ! A13 A(4,5,7) 129.839 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0298 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -180.01 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.0033 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -180.0203 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) -179.9598 -DE/DX = 0.0 ! ! D6 D(9,1,5,7) 0.0232 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0431 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -179.9657 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0414 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) 180.0395 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 179.9567 -DE/DX = 0.0 ! ! D12 D(8,3,4,6) -0.0452 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) -0.0227 -DE/DX = 0.0 ! ! D14 D(3,4,5,7) 179.996 -DE/DX = 0.0 ! ! D15 D(6,4,5,1) -180.0206 -DE/DX = 0.0 ! ! D16 D(6,4,5,7) -0.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685681 0.048101 -0.000884 2 8 0 -0.292533 0.077198 -0.001137 3 6 0 0.124950 1.407076 -0.000603 4 6 0 -1.096821 2.261915 -0.001045 5 6 0 -2.165118 1.460203 -0.000879 6 1 0 -1.040925 3.342684 -0.001393 7 1 0 -3.218423 1.708695 -0.001028 8 8 0 1.280343 1.722665 -0.001282 9 8 0 -2.312224 -0.972696 -0.001411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393451 0.000000 3 C 2.263890 1.393868 0.000000 4 C 2.290793 2.328061 1.491132 0.000000 5 C 1.491272 2.327934 2.290684 1.335665 0.000000 6 H 3.357080 3.350147 2.259612 1.082213 2.192611 7 H 2.259839 3.350017 3.356951 2.192544 1.082220 8 O 3.406092 2.276291 1.197718 2.437560 3.455443 9 O 1.197741 2.276275 3.406337 3.455419 2.437343 6 7 8 9 6 H 0.000000 7 H 2.722391 0.000000 8 O 2.830680 4.498788 0.000000 9 O 4.498745 2.830381 4.491270 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 1.131855 -0.159090 -0.000187 2 8 0 0.000043 -0.971930 0.000066 3 6 0 -1.132035 -0.158746 -0.000467 4 6 0 -0.667808 1.258282 -0.000026 5 6 0 0.667857 1.258160 -0.000192 6 1 0 -1.361153 2.089220 0.000323 7 1 0 1.361239 2.089077 -0.000042 8 8 0 -2.245613 -0.599735 0.000212 9 8 0 2.245657 -0.599577 0.000341 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8445541 2.4472293 1.8026888 ********************************************************************** 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) (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 -- -19.22793 -19.18062 -19.18054 -10.35455 -10.35450 Alpha occ. eigenvalues -- -10.25823 -10.25736 -1.15254 -1.08989 -1.05190 Alpha occ. eigenvalues -- -0.85815 -0.70973 -0.64292 -0.60597 -0.52414 Alpha occ. eigenvalues -- -0.50826 -0.48821 -0.47201 -0.45193 -0.42648 Alpha occ. eigenvalues -- -0.42009 -0.34702 -0.33137 -0.32674 -0.29929 Alpha virt. eigenvalues -- -0.11711 0.02381 0.05103 0.08982 0.12217 Alpha virt. eigenvalues -- 0.14148 0.18417 0.21127 0.27820 0.29623 Alpha virt. eigenvalues -- 0.38960 0.39432 0.46758 0.48052 0.49206 Alpha virt. eigenvalues -- 0.55425 0.55905 0.58260 0.59882 0.62347 Alpha virt. eigenvalues -- 0.63885 0.64860 0.74305 0.75743 0.79812 Alpha virt. eigenvalues -- 0.80605 0.84889 0.89714 0.92557 0.95136 Alpha virt. eigenvalues -- 0.96296 0.99210 1.01924 1.02247 1.07493 Alpha virt. eigenvalues -- 1.12087 1.12777 1.29043 1.31575 1.34269 Alpha virt. eigenvalues -- 1.35587 1.41026 1.46619 1.49173 1.50490 Alpha virt. eigenvalues -- 1.59374 1.70030 1.73202 1.73936 1.76521 Alpha virt. eigenvalues -- 1.76956 1.77832 1.78250 1.79964 1.90502 Alpha virt. eigenvalues -- 1.92707 1.97073 2.03899 2.05358 2.10202 Alpha virt. eigenvalues -- 2.22305 2.24734 2.27979 2.30525 2.49427 Alpha virt. eigenvalues -- 2.50507 2.59198 2.61032 2.61893 2.66452 Alpha virt. eigenvalues -- 2.73560 2.79898 2.90850 2.95321 3.00335 Alpha virt. eigenvalues -- 3.12301 3.20114 3.93495 3.97153 4.07771 Alpha virt. eigenvalues -- 4.31404 4.33424 4.42572 4.78286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302433 0.229063 -0.038044 -0.028226 0.337259 0.004138 2 O 0.229063 8.316886 0.228933 -0.097195 -0.097223 0.002362 3 C -0.038044 0.228933 4.302652 0.337252 -0.028225 -0.027293 4 C -0.028226 -0.097195 0.337252 5.221292 0.464449 0.357987 5 C 0.337259 -0.097223 -0.028225 0.464449 5.221482 -0.029623 6 H 0.004138 0.002362 -0.027293 0.357987 -0.029623 0.501460 7 H -0.027268 0.002363 0.004141 -0.029642 0.357995 -0.001869 8 O -0.000112 -0.062861 0.608718 -0.069341 0.004179 -0.000040 9 O 0.608645 -0.062826 -0.000112 0.004186 -0.069397 -0.000037 7 8 9 1 C -0.027268 -0.000112 0.608645 2 O 0.002363 -0.062861 -0.062826 3 C 0.004141 0.608718 -0.000112 4 C -0.029642 -0.069341 0.004186 5 C 0.357995 0.004179 -0.069397 6 H -0.001869 -0.000040 -0.000037 7 H 0.501444 -0.000037 -0.000040 8 O -0.000037 7.933843 -0.000026 9 O -0.000040 -0.000026 7.934042 Mulliken charges: 1 1 C 0.612113 2 O -0.459503 3 C 0.611978 4 C -0.160762 5 C -0.160896 6 H 0.192916 7 H 0.192913 8 O -0.414324 9 O -0.414435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.612113 2 O -0.459503 3 C 0.611978 4 C 0.032154 5 C 0.032017 8 O -0.414324 9 O -0.414435 Electronic spatial extent (au): = 611.7051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= 4.0697 Z= -0.0019 Tot= 4.0697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9552 YY= -35.6280 ZZ= -36.7061 XY= 0.0001 XZ= -0.0004 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1921 YY= 4.1351 ZZ= 3.0570 XY= 0.0001 XZ= -0.0004 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0103 YYY= 4.4424 ZZZ= 0.0025 XYY= 0.0002 XXY= 11.1333 XXZ= -0.0044 XZZ= -0.0001 YZZ= -4.2867 YYZ= 0.0023 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.8135 YYYY= -199.1511 ZZZZ= -31.0825 XXXY= 0.0051 XXXZ= -0.0110 YYYX= 0.0022 YYYZ= 0.0127 ZZZX= -0.0063 ZZZY= 0.0084 XXYY= -108.4816 XXZZ= -80.8994 YYZZ= -43.5389 XXYZ= 0.0070 YYXZ= -0.0046 ZZXY= 0.0010 N-N= 2.743642360054D+02 E-N=-1.436272744740D+03 KE= 3.759870032436D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C4H2O3|ML4111|17-M ar-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||maleic_opt_631g||0, 1|C,-1.6856809171,0.0481009507,-0.000883733|O,-0.2925333988,0.07719784 67,-0.0011367625|C,0.1249503067,1.4070756843,-0.0006031879|C,-1.096820 6502,2.2619154883,-0.0010446807|C,-2.1651177635,1.4602032158,-0.000878 9607|H,-1.0409251386,3.3426836747,-0.0013931185|H,-3.2184227993,1.7086 954239,-0.0010281385|O,1.2803432005,1.7226646229,-0.001282087|O,-2.312 2242898,-0.9726959173,-0.0014113911||Version=EM64W-G09RevD.01|State=1- A|HF=-379.2895445|RMSD=9.743e-009|RMSF=7.881e-005|Dipole=-0.9604631,1. 2811044,0.0007365|Quadrupole=-2.3137011,0.0408844,2.2728167,-4.0428244 ,0.0006525,-0.0013371|PG=C01 [X(C4H2O3)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 2 minutes 57.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 16:07:22 2014.