Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1488. 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 02-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\wiki use\DIELS ALDER\MALEIC ANHYDRIDE W ITH DIENE\MALEIC-3-21g.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Maleic Anhydride OPT -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.13654 -0.12373 -0.00002 C 0.67434 1.30061 -0.00001 C -0.67434 1.30061 0.00002 C -1.13654 -0.12372 0. H 1.38077 2.13136 -0.00002 H -1.38077 2.13137 0.00003 O 0. -0.95693 0.00002 O -2.22321 -0.67062 -0.00002 O 2.2232 -0.67062 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4974 estimate D2E/DX2 ! ! R2 R(1,7) 1.4092 estimate D2E/DX2 ! ! R3 R(1,9) 1.2165 estimate D2E/DX2 ! ! R4 R(2,3) 1.3487 estimate D2E/DX2 ! ! R5 R(2,5) 1.0905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4974 estimate D2E/DX2 ! ! R7 R(3,6) 1.0905 estimate D2E/DX2 ! ! R8 R(4,7) 1.4092 estimate D2E/DX2 ! ! R9 R(4,8) 1.2165 estimate D2E/DX2 ! ! A1 A(2,1,7) 108.2667 estimate D2E/DX2 ! ! A2 A(2,1,9) 134.6937 estimate D2E/DX2 ! ! A3 A(7,1,9) 117.0396 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9785 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.6456 estimate D2E/DX2 ! ! A6 A(3,2,5) 130.3759 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.9784 estimate D2E/DX2 ! ! A8 A(2,3,6) 130.3759 estimate D2E/DX2 ! ! A9 A(4,3,6) 121.6456 estimate D2E/DX2 ! ! A10 A(3,4,7) 108.2667 estimate D2E/DX2 ! ! A11 A(3,4,8) 134.6937 estimate D2E/DX2 ! ! A12 A(7,4,8) 117.0396 estimate D2E/DX2 ! ! A13 A(1,7,4) 107.5097 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -0.0003 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 179.9987 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -179.9975 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 0.0016 estimate D2E/DX2 ! ! D5 D(2,1,7,4) 0.002 estimate D2E/DX2 ! ! D6 D(9,1,7,4) 179.9997 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0013 estimate D2E/DX2 ! ! D8 D(1,2,3,6) -179.9999 estimate D2E/DX2 ! ! D9 D(5,2,3,4) 179.9997 estimate D2E/DX2 ! ! D10 D(5,2,3,6) 0.0011 estimate D2E/DX2 ! ! D11 D(2,3,4,7) 0.0026 estimate D2E/DX2 ! ! D12 D(2,3,4,8) -179.9981 estimate D2E/DX2 ! ! D13 D(6,3,4,7) -179.9987 estimate D2E/DX2 ! ! D14 D(6,3,4,8) 0.0006 estimate D2E/DX2 ! ! D15 D(3,4,7,1) -0.0027 estimate D2E/DX2 ! ! D16 D(8,4,7,1) 179.9978 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136544 -0.123725 -0.000016 2 6 0 0.674344 1.300605 -0.000012 3 6 0 -0.674340 1.300607 0.000017 4 6 0 -1.136543 -0.123723 0.000000 5 1 0 1.380774 2.131364 -0.000016 6 1 0 -1.380768 2.131367 0.000028 7 8 0 0.000001 -0.956925 0.000020 8 8 0 -2.223208 -0.670619 -0.000015 9 8 0 2.223203 -0.670621 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497446 0.000000 3 C 2.303915 1.348684 0.000000 4 C 2.273087 2.303914 1.497447 0.000000 5 H 2.268276 1.090506 2.216676 3.379690 0.000000 6 H 3.379689 2.216676 1.090506 2.268276 2.761542 7 O 1.409238 2.356094 2.356096 1.409240 3.382907 8 O 3.403972 3.504502 2.506935 1.216526 4.565062 9 O 1.216521 2.506930 3.504496 3.403967 2.925886 6 7 8 9 6 H 0.000000 7 O 3.382909 0.000000 8 O 2.925890 2.241569 0.000000 9 O 4.565057 2.241561 4.446411 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 -1.136544 0.123725 -0.000016 2 6 0 -0.674344 -1.300605 -0.000012 3 6 0 0.674340 -1.300607 0.000017 4 6 0 1.136543 0.123723 0.000000 5 1 0 -1.380774 -2.131364 -0.000016 6 1 0 1.380768 -2.131367 0.000028 7 8 0 -0.000001 0.956925 0.000020 8 8 0 2.223208 0.670619 -0.000015 9 8 0 -2.223203 0.670621 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3993352 2.4788982 1.7867632 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.1842094312 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.89D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=3446844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.091943419 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54580 -20.50464 -20.50417 -11.38238 -11.38146 Alpha occ. eigenvalues -- -11.28050 -11.28033 -1.51918 -1.44758 -1.39319 Alpha occ. eigenvalues -- -1.16663 -0.96266 -0.84970 -0.83033 -0.73275 Alpha occ. eigenvalues -- -0.69104 -0.67746 -0.66383 -0.63893 -0.60042 Alpha occ. eigenvalues -- -0.56774 -0.50306 -0.49277 -0.46267 -0.44135 Alpha virt. eigenvalues -- 0.01047 0.19586 0.23763 0.24165 0.28006 Alpha virt. eigenvalues -- 0.32806 0.34978 0.41453 0.50975 0.51747 Alpha virt. eigenvalues -- 0.63530 0.67203 0.86266 0.86713 0.95146 Alpha virt. eigenvalues -- 0.96759 0.97234 0.97463 1.03061 1.04564 Alpha virt. eigenvalues -- 1.07280 1.16075 1.23173 1.23828 1.31310 Alpha virt. eigenvalues -- 1.40416 1.51397 1.74751 1.75604 1.79245 Alpha virt. eigenvalues -- 1.88799 1.88935 1.90060 1.92599 1.98148 Alpha virt. eigenvalues -- 2.00192 2.08648 2.20735 2.47849 3.49713 Alpha virt. eigenvalues -- 3.66611 3.89057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.451035 0.122059 -0.069764 -0.093433 -0.019847 0.002092 2 C 0.122059 5.789154 0.246991 -0.069764 0.372292 -0.016962 3 C -0.069764 0.246991 5.789152 0.122059 -0.016962 0.372292 4 C -0.093433 -0.069764 0.122059 4.451040 0.002092 -0.019847 5 H -0.019847 0.372292 -0.016962 0.002092 0.343340 0.000158 6 H 0.002092 -0.016962 0.372292 -0.019847 0.000158 0.343340 7 O 0.204303 -0.091611 -0.091610 0.204303 0.000916 0.000916 8 O -0.000984 0.003282 -0.069069 0.556390 -0.000001 -0.001092 9 O 0.556393 -0.069070 0.003282 -0.000984 -0.001092 -0.000001 7 8 9 1 C 0.204303 -0.000984 0.556393 2 C -0.091611 0.003282 -0.069070 3 C -0.091610 -0.069069 0.003282 4 C 0.204303 0.556390 -0.000984 5 H 0.000916 -0.000001 -0.001092 6 H 0.000916 -0.001092 -0.000001 7 O 8.545771 -0.050402 -0.050403 8 O -0.050402 8.106661 -0.000002 9 O -0.050403 -0.000002 8.106660 Mulliken charges: 1 1 C 0.848145 2 C -0.286370 3 C -0.286370 4 C 0.848142 5 H 0.319102 6 H 0.319102 7 O -0.672184 8 O -0.544784 9 O -0.544784 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.848145 2 C 0.032732 3 C 0.032732 4 C 0.848142 7 O -0.672184 8 O -0.544784 9 O -0.544784 Electronic spatial extent (au): = 621.0175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -5.7188 Z= 0.0000 Tot= 5.7188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1856 YY= -37.3195 ZZ= -38.1874 XY= 0.0000 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6214 YY= 4.2446 ZZ= 3.3768 XY= 0.0000 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -7.0683 ZZZ= 0.0000 XYY= 0.0000 XXY= -16.8250 XXZ= 0.0002 XZZ= 0.0000 YZZ= 5.7416 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -562.7714 YYYY= -207.4442 ZZZZ= -32.4576 XXXY= 0.0000 XXXZ= 0.0005 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -109.6398 XXZZ= -80.3392 YYZZ= -47.3254 XXYZ= 0.0001 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.721842094312D+02 E-N=-1.425143870082D+03 KE= 3.736327259835D+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 0.039966702 -0.058476567 0.000007986 2 6 -0.020722711 0.005444504 0.000000836 3 6 0.020722674 0.005443320 -0.000004104 4 6 -0.039972849 -0.058480065 0.000003088 5 1 -0.014557749 -0.012963257 -0.000000134 6 1 0.014557518 -0.012963019 0.000000217 7 8 -0.000002058 0.047265731 -0.000004588 8 8 0.035364171 0.042366382 0.000000234 9 8 -0.035355699 0.042362970 -0.000003534 ------------------------------------------------------------------- Cartesian Forces: Max 0.058480065 RMS 0.027241643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050635170 RMS 0.016994375 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 --- 0.00948 0.00982 0.01240 0.01608 0.01797 Eigenvalues --- 0.02189 0.16000 0.16000 0.22738 0.24750 Eigenvalues --- 0.25000 0.25000 0.31124 0.32467 0.34754 Eigenvalues --- 0.34754 0.41746 0.42995 0.53370 0.96939 Eigenvalues --- 0.96941 RFO step: Lambda=-2.30801348D-02 EMin= 9.47561907D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05813524 RMS(Int)= 0.00235120 Iteration 2 RMS(Cart)= 0.00270031 RMS(Int)= 0.00002645 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00002630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82976 -0.00729 0.00000 -0.02201 -0.02202 2.80774 R2 2.66307 -0.00990 0.00000 -0.01904 -0.01900 2.64407 R3 2.29889 -0.05063 0.00000 -0.05101 -0.05101 2.24788 R4 2.54864 -0.03572 0.00000 -0.06428 -0.06433 2.48431 R5 2.06076 -0.01931 0.00000 -0.05209 -0.05209 2.00867 R6 2.82976 -0.00729 0.00000 -0.02201 -0.02203 2.80774 R7 2.06076 -0.01931 0.00000 -0.05209 -0.05209 2.00867 R8 2.66308 -0.00990 0.00000 -0.01904 -0.01900 2.64407 R9 2.29890 -0.05064 0.00000 -0.05102 -0.05102 2.24788 A1 1.88961 -0.01418 0.00000 -0.05114 -0.05113 1.83849 A2 2.35085 -0.01814 0.00000 -0.06681 -0.06681 2.28404 A3 2.04273 0.03232 0.00000 0.11795 0.11794 2.16066 A4 1.88458 0.00808 0.00000 0.02440 0.02434 1.90892 A5 2.12312 -0.00126 0.00000 0.00295 0.00298 2.12610 A6 2.27549 -0.00681 0.00000 -0.02736 -0.02732 2.24816 A7 1.88458 0.00808 0.00000 0.02440 0.02434 1.90892 A8 2.27549 -0.00681 0.00000 -0.02736 -0.02732 2.24816 A9 2.12312 -0.00126 0.00000 0.00295 0.00298 2.12610 A10 1.88961 -0.01418 0.00000 -0.05114 -0.05112 1.83849 A11 2.35085 -0.01814 0.00000 -0.06680 -0.06681 2.28404 A12 2.04273 0.03232 0.00000 0.11794 0.11794 2.16066 A13 1.87640 0.01221 0.00000 0.05348 0.05357 1.92997 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D2 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D3 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D4 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D5 0.00003 0.00000 0.00000 -0.00004 -0.00005 -0.00001 D6 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 D11 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00001 D12 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D13 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D14 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D15 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D16 3.14155 0.00000 0.00000 0.00001 0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.050635 0.000450 NO RMS Force 0.016994 0.000300 NO Maximum Displacement 0.175686 0.001800 NO RMS Displacement 0.057465 0.001200 NO Predicted change in Energy=-1.227787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150184 -0.141834 0.000007 2 6 0 0.657323 1.259831 -0.000003 3 6 0 -0.657320 1.259833 0.000012 4 6 0 -1.150184 -0.141831 0.000013 5 1 0 1.323515 2.088101 -0.000014 6 1 0 -1.323511 2.088104 0.000014 7 8 0 -0.000001 -0.938570 0.000005 8 8 0 -2.256998 -0.577650 -0.000013 9 8 0 2.256999 -0.577654 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485792 0.000000 3 C 2.287300 1.314642 0.000000 4 C 2.300368 2.287299 1.485791 0.000000 5 H 2.236661 1.062941 2.147029 3.330433 0.000000 6 H 3.330434 2.147030 1.062941 2.236660 2.647026 7 O 1.399184 2.294568 2.294568 1.399183 3.303397 8 O 3.434943 3.445229 2.436250 1.189528 4.463889 9 O 1.189528 2.436250 3.445230 3.434943 2.824471 6 7 8 9 6 H 0.000000 7 O 3.303397 0.000000 8 O 2.824472 2.285673 0.000000 9 O 4.463890 2.285675 4.513997 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 -1.150184 0.158657 0.000007 2 6 0 -0.657321 -1.243008 -0.000003 3 6 0 0.657321 -1.243008 0.000012 4 6 0 1.150184 0.158656 0.000013 5 1 0 -1.323513 -2.071278 -0.000014 6 1 0 1.323513 -2.071278 0.000014 7 8 0 0.000001 0.955394 0.000005 8 8 0 2.256998 0.594476 -0.000013 9 8 0 -2.256999 0.594476 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0126376 2.4226228 1.8005836 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.0865363236 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.60D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\wiki use\DIELS ALDER\MALEIC ANHYDRIDE WITH DIENE\MALEIC-3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103037186 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002098239 -0.008467256 -0.000005126 2 6 0.001611215 0.005908567 0.000002525 3 6 -0.001611131 0.005908389 0.000000353 4 6 0.002098056 -0.008467533 -0.000004084 5 1 0.000603469 0.001772516 -0.000000089 6 1 -0.000603417 0.001772549 -0.000000120 7 8 0.000000528 -0.001985607 0.000002450 8 8 0.007712227 0.001779268 0.000002108 9 8 -0.007712708 0.001779107 0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.008467533 RMS 0.003668989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007828235 RMS 0.003375739 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.11D-02 DEPred=-1.23D-02 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 5.0454D-01 7.5896D-01 Trust test= 9.04D-01 RLast= 2.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00985 0.01019 0.01240 0.01635 0.01773 Eigenvalues --- 0.02167 0.15954 0.16000 0.22698 0.24031 Eigenvalues --- 0.25000 0.28476 0.31160 0.33361 0.34754 Eigenvalues --- 0.37283 0.41766 0.43072 0.52969 0.89820 Eigenvalues --- 0.96940 RFO step: Lambda=-9.91150208D-04 EMin= 9.85461658D-03 Quartic linear search produced a step of -0.04856. Iteration 1 RMS(Cart)= 0.01176633 RMS(Int)= 0.00005236 Iteration 2 RMS(Cart)= 0.00004724 RMS(Int)= 0.00002189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80774 0.00649 0.00107 0.01718 0.01826 2.82600 R2 2.64407 -0.00564 0.00092 -0.01496 -0.01407 2.63000 R3 2.24788 -0.00783 0.00248 -0.01261 -0.01013 2.23775 R4 2.48431 -0.00005 0.00312 -0.00546 -0.00230 2.48202 R5 2.00867 0.00176 0.00253 -0.00040 0.00213 2.01080 R6 2.80774 0.00649 0.00107 0.01718 0.01826 2.82600 R7 2.00867 0.00176 0.00253 -0.00040 0.00213 2.01080 R8 2.64407 -0.00564 0.00092 -0.01496 -0.01407 2.63000 R9 2.24788 -0.00783 0.00248 -0.01261 -0.01013 2.23775 A1 1.83849 0.00557 0.00248 0.01566 0.01813 1.85661 A2 2.28404 -0.00147 0.00324 -0.01225 -0.00900 2.27504 A3 2.16066 -0.00410 -0.00573 -0.00341 -0.00913 2.15153 A4 1.90892 -0.00365 -0.00118 -0.00935 -0.01048 1.89844 A5 2.12610 0.00247 -0.00014 0.01008 0.00991 2.13601 A6 2.24816 0.00118 0.00133 -0.00073 0.00057 2.24874 A7 1.90892 -0.00365 -0.00118 -0.00935 -0.01048 1.89844 A8 2.24816 0.00118 0.00133 -0.00073 0.00057 2.24874 A9 2.12610 0.00247 -0.00014 0.01008 0.00991 2.13601 A10 1.83849 0.00557 0.00248 0.01566 0.01813 1.85661 A11 2.28404 -0.00147 0.00324 -0.01225 -0.00900 2.27504 A12 2.16066 -0.00410 -0.00573 -0.00341 -0.00913 2.15153 A13 1.92997 -0.00385 -0.00260 -0.01262 -0.01530 1.91467 D1 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D2 -3.14158 0.00000 0.00000 -0.00007 -0.00007 3.14154 D3 3.14158 0.00000 0.00000 0.00009 0.00010 -3.14151 D4 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00009 D5 -0.00001 0.00000 0.00000 0.00010 0.00010 0.00008 D6 -3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14155 D7 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D12 -3.14155 0.00000 0.00000 -0.00013 -0.00013 3.14150 D13 3.14159 0.00000 0.00000 0.00005 0.00006 -3.14154 D14 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D15 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 D16 3.14157 0.00000 0.00000 0.00007 0.00007 -3.14155 Item Value Threshold Converged? Maximum Force 0.007828 0.000450 NO RMS Force 0.003376 0.000300 NO Maximum Displacement 0.033726 0.001800 NO RMS Displacement 0.011760 0.001200 NO Predicted change in Energy=-5.278594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137969 -0.147848 -0.000046 2 6 0 0.656715 1.268056 -0.000005 3 6 0 -0.656712 1.268058 -0.000010 4 6 0 -1.137968 -0.147846 -0.000032 5 1 0 1.324087 2.096823 0.000019 6 1 0 -1.324083 2.096826 0.000014 7 8 0 -0.000001 -0.949071 0.000008 8 8 0 -2.239152 -0.583332 0.000041 9 8 0 2.239152 -0.583337 0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495456 0.000000 3 C 2.285971 1.313426 0.000000 4 C 2.275937 2.285971 1.495456 0.000000 5 H 2.252374 1.064068 2.147188 3.331705 0.000000 6 H 3.331705 2.147188 1.064068 2.252374 2.648170 7 O 1.391737 2.312342 2.312342 1.391737 3.321246 8 O 3.405083 3.437104 2.435521 1.184168 4.458689 9 O 1.184168 2.435521 3.437104 3.405083 2.832067 6 7 8 9 6 H 0.000000 7 O 3.321246 0.000000 8 O 2.832066 2.268824 0.000000 9 O 4.458689 2.268824 4.478303 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 -1.137968 0.162052 -0.000046 2 6 0 -0.656713 -1.253852 -0.000005 3 6 0 0.656713 -1.253852 -0.000010 4 6 0 1.137968 0.162052 -0.000033 5 1 0 -1.324085 -2.082619 0.000018 6 1 0 1.324085 -2.082619 0.000014 7 8 0 0.000000 0.963276 0.000008 8 8 0 2.239152 0.597540 0.000041 9 8 0 -2.239152 0.597540 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9045909 2.4610099 1.8143275 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6540912422 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.65D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\wiki use\DIELS ALDER\MALEIC ANHYDRIDE WITH DIENE\MALEIC-3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103445737 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0025 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 -0.000989308 -0.001181526 0.000021947 2 6 0.001430534 0.000489381 -0.000008134 3 6 -0.001430558 0.000489474 -0.000004683 4 6 0.000989752 -0.001181308 0.000018242 5 1 0.000920621 0.000047723 0.000000331 6 1 -0.000920617 0.000047726 0.000000224 7 8 0.000000168 0.004046360 -0.000013085 8 8 -0.004065442 -0.001379002 -0.000006939 9 8 0.004064850 -0.001378826 -0.000007903 ------------------------------------------------------------------- Cartesian Forces: Max 0.004065442 RMS 0.001542597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004287681 RMS 0.001456940 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.09D-04 DEPred=-5.28D-04 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-02 DXNew= 8.4853D-01 1.6210D-01 Trust test= 7.74D-01 RLast= 5.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00986 0.01020 0.01237 0.01619 0.01770 Eigenvalues --- 0.02161 0.16000 0.16214 0.22708 0.23992 Eigenvalues --- 0.25000 0.28589 0.31128 0.34393 0.34754 Eigenvalues --- 0.37574 0.40666 0.43040 0.55871 0.96940 Eigenvalues --- 1.03944 RFO step: Lambda=-8.46666541D-05 EMin= 9.86335424D-03 Quartic linear search produced a step of -0.18295. Iteration 1 RMS(Cart)= 0.00360029 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82600 0.00100 -0.00334 0.00739 0.00404 2.83004 R2 2.63000 0.00009 0.00257 -0.00359 -0.00101 2.62900 R3 2.23775 0.00429 0.00185 0.00121 0.00307 2.24082 R4 2.48202 0.00389 0.00042 0.00560 0.00602 2.48803 R5 2.01080 0.00061 -0.00039 0.00223 0.00184 2.01263 R6 2.82600 0.00100 -0.00334 0.00739 0.00404 2.83005 R7 2.01080 0.00061 -0.00039 0.00223 0.00184 2.01263 R8 2.63000 0.00009 0.00257 -0.00359 -0.00100 2.62900 R9 2.23775 0.00429 0.00185 0.00121 0.00307 2.24082 A1 1.85661 -0.00194 -0.00332 -0.00154 -0.00485 1.85176 A2 2.27504 0.00073 0.00165 0.00049 0.00214 2.27717 A3 2.15153 0.00121 0.00167 0.00104 0.00271 2.15425 A4 1.89844 0.00018 0.00192 -0.00138 0.00052 1.89896 A5 2.13601 -0.00078 -0.00181 -0.00162 -0.00343 2.13259 A6 2.24874 0.00060 -0.00010 0.00300 0.00290 2.25164 A7 1.89844 0.00018 0.00192 -0.00138 0.00052 1.89896 A8 2.24874 0.00060 -0.00010 0.00300 0.00290 2.25164 A9 2.13601 -0.00078 -0.00181 -0.00162 -0.00343 2.13259 A10 1.85661 -0.00194 -0.00332 -0.00154 -0.00485 1.85176 A11 2.27504 0.00073 0.00165 0.00049 0.00214 2.27717 A12 2.15153 0.00121 0.00167 0.00105 0.00271 2.15425 A13 1.91467 0.00353 0.00280 0.00584 0.00866 1.92333 D1 -0.00006 0.00000 0.00001 0.00027 0.00028 0.00022 D2 3.14154 0.00000 0.00001 0.00027 0.00029 -3.14136 D3 -3.14151 -0.00001 -0.00002 -0.00043 -0.00045 3.14123 D4 0.00009 -0.00001 -0.00002 -0.00042 -0.00044 -0.00036 D5 0.00008 -0.00001 -0.00002 -0.00041 -0.00043 -0.00034 D6 3.14155 0.00000 0.00001 0.00023 0.00024 -3.14140 D7 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D9 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14156 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00004 0.00000 -0.00001 -0.00022 -0.00022 -0.00019 D12 3.14150 0.00001 0.00002 0.00041 0.00043 -3.14126 D13 -3.14154 0.00000 -0.00001 -0.00026 -0.00027 3.14138 D14 -0.00008 0.00000 0.00002 0.00037 0.00039 0.00031 D15 -0.00008 0.00001 0.00001 0.00039 0.00041 0.00033 D16 -3.14155 0.00000 -0.00001 -0.00018 -0.00019 3.14145 Item Value Threshold Converged? Maximum Force 0.004288 0.000450 NO RMS Force 0.001457 0.000300 NO Maximum Displacement 0.008803 0.001800 NO RMS Displacement 0.003599 0.001200 NO Predicted change in Energy=-6.411350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140989 -0.148426 0.000166 2 6 0 0.658306 1.269251 0.000033 3 6 0 -0.658303 1.269252 0.000042 4 6 0 -1.140989 -0.148424 0.000153 5 1 0 1.328694 2.096832 -0.000059 6 1 0 -1.328689 2.096835 -0.000042 7 8 0 -0.000001 -0.944412 -0.000046 8 8 0 -2.242977 -0.586287 -0.000110 9 8 0 2.242976 -0.586291 -0.000130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497595 0.000000 3 C 2.290691 1.316609 0.000000 4 C 2.281978 2.290691 1.497595 0.000000 5 H 2.253091 1.065040 2.152451 3.337740 0.000000 6 H 3.337740 2.152451 1.065040 2.253091 2.657383 7 O 1.391205 2.309475 2.309475 1.391205 3.318825 8 O 3.412176 3.443903 2.440127 1.185792 4.467210 9 O 1.185792 2.440127 3.443903 3.412176 2.834619 6 7 8 9 6 H 0.000000 7 O 3.318825 0.000000 8 O 2.834619 2.271386 0.000000 9 O 4.467209 2.271386 4.485953 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 -1.140989 0.162578 0.000166 2 6 0 -0.658305 -1.255099 0.000033 3 6 0 0.658305 -1.255099 0.000043 4 6 0 1.140989 0.162578 0.000154 5 1 0 -1.328692 -2.082680 -0.000058 6 1 0 1.328692 -2.082680 -0.000042 7 8 0 0.000000 0.958566 -0.000045 8 8 0 2.242977 0.600442 -0.000110 9 8 0 -2.242976 0.600443 -0.000130 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9002418 2.4515967 1.8089074 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3403356338 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.69D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\wiki use\DIELS ALDER\MALEIC ANHYDRIDE WITH DIENE\MALEIC-3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103510979 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000778087 -0.000263059 -0.000088655 2 6 -0.001099760 0.000258905 0.000029247 3 6 0.001099745 0.000258926 0.000023763 4 6 0.000778055 -0.000263048 -0.000077254 5 1 0.000015810 -0.000198386 -0.000001034 6 1 -0.000015814 -0.000198390 -0.000001427 7 8 -0.000000046 0.000798852 0.000053515 8 8 -0.000488190 -0.000196897 0.000028946 9 8 0.000488286 -0.000196902 0.000032900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099760 RMS 0.000438595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000953714 RMS 0.000245801 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.52D-05 DEPred=-6.41D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0610D-02 Trust test= 1.02D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00987 0.01020 0.01240 0.01622 0.01773 Eigenvalues --- 0.02165 0.15702 0.16000 0.22708 0.23695 Eigenvalues --- 0.25000 0.26317 0.31135 0.34435 0.34754 Eigenvalues --- 0.37479 0.40398 0.43056 0.64637 0.96940 Eigenvalues --- 0.99318 RFO step: Lambda=-5.20521754D-06 EMin= 9.87193856D-03 Quartic linear search produced a step of 0.02211. Iteration 1 RMS(Cart)= 0.00079906 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83004 0.00010 0.00009 0.00064 0.00073 2.83077 R2 2.62900 -0.00057 -0.00002 -0.00152 -0.00155 2.62745 R3 2.24082 0.00053 0.00007 0.00053 0.00059 2.24142 R4 2.48803 -0.00095 0.00013 -0.00165 -0.00151 2.48652 R5 2.01263 -0.00014 0.00004 -0.00036 -0.00032 2.01231 R6 2.83005 0.00010 0.00009 0.00064 0.00073 2.83077 R7 2.01263 -0.00014 0.00004 -0.00036 -0.00032 2.01231 R8 2.62900 -0.00057 -0.00002 -0.00152 -0.00155 2.62745 R9 2.24082 0.00053 0.00007 0.00053 0.00059 2.24142 A1 1.85176 -0.00008 -0.00011 -0.00029 -0.00040 1.85137 A2 2.27717 0.00004 0.00005 0.00012 0.00017 2.27734 A3 2.15425 0.00004 0.00006 0.00017 0.00022 2.15447 A4 1.89896 0.00002 0.00001 -0.00005 -0.00004 1.89892 A5 2.13259 -0.00015 -0.00008 -0.00092 -0.00099 2.13159 A6 2.25164 0.00013 0.00006 0.00097 0.00103 2.25267 A7 1.89896 0.00002 0.00001 -0.00005 -0.00004 1.89892 A8 2.25164 0.00013 0.00006 0.00097 0.00103 2.25267 A9 2.13259 -0.00015 -0.00008 -0.00092 -0.00099 2.13159 A10 1.85176 -0.00008 -0.00011 -0.00029 -0.00040 1.85137 A11 2.27717 0.00004 0.00005 0.00012 0.00017 2.27734 A12 2.15425 0.00004 0.00006 0.00017 0.00022 2.15447 A13 1.92333 0.00011 0.00019 0.00067 0.00086 1.92419 D1 0.00022 -0.00002 0.00001 -0.00147 -0.00146 -0.00124 D2 -3.14136 -0.00002 0.00001 -0.00154 -0.00153 3.14029 D3 3.14123 0.00002 -0.00001 0.00249 0.00248 -3.13948 D4 -0.00036 0.00002 -0.00001 0.00242 0.00241 0.00205 D5 -0.00034 0.00003 -0.00001 0.00232 0.00231 0.00197 D6 -3.14140 -0.00001 0.00001 -0.00129 -0.00128 3.14050 D7 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00008 D8 -3.14158 0.00000 0.00000 -0.00009 -0.00009 3.14152 D9 3.14156 0.00000 0.00000 0.00018 0.00018 -3.14144 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -0.00019 0.00001 0.00000 0.00130 0.00129 0.00111 D12 -3.14126 -0.00002 0.00001 -0.00233 -0.00232 3.13961 D13 3.14138 0.00002 -0.00001 0.00147 0.00147 -3.14034 D14 0.00031 -0.00002 0.00001 -0.00215 -0.00214 -0.00184 D15 0.00033 -0.00002 0.00001 -0.00226 -0.00225 -0.00192 D16 3.14145 0.00001 0.00000 0.00104 0.00104 -3.14070 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.002151 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-2.631942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140661 -0.148444 -0.000972 2 6 0 0.657906 1.269616 -0.000197 3 6 0 -0.657903 1.269617 -0.000209 4 6 0 -1.140661 -0.148442 -0.000877 5 1 0 1.329039 2.096375 0.000321 6 1 0 -1.329034 2.096377 0.000302 7 8 0 -0.000001 -0.943470 0.000239 8 8 0 -2.242850 -0.586648 0.000695 9 8 0 2.242850 -0.586652 0.000704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497981 0.000000 3 C 2.290356 1.315809 0.000000 4 C 2.281322 2.290356 1.497981 0.000000 5 H 2.252709 1.064871 2.152084 3.337457 0.000000 6 H 3.337457 2.152084 1.064871 2.252709 2.658073 7 O 1.390387 2.308807 2.308807 1.390387 3.317680 8 O 3.411770 3.443850 2.440856 1.186106 4.467326 9 O 1.186106 2.440856 3.443850 3.411770 2.834375 6 7 8 9 6 H 0.000000 7 O 3.317680 0.000000 8 O 2.834375 2.271056 0.000000 9 O 4.467326 2.271056 4.485700 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 -1.140661 0.162696 -0.001005 2 6 0 -0.657904 -1.255363 0.000062 3 6 0 0.657904 -1.255363 0.000045 4 6 0 1.140661 0.162696 -0.000919 5 1 0 -1.329036 -2.082122 0.000755 6 1 0 1.329036 -2.082122 0.000725 7 8 0 0.000000 0.957723 0.000037 8 8 0 2.242850 0.600904 0.000557 9 8 0 -2.242850 0.600904 0.000584 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8998460 2.4521544 1.8091842 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3675584868 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.68D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\wiki use\DIELS ALDER\MALEIC ANHYDRIDE WITH DIENE\MALEIC-3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103512360 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016087 -0.000071008 0.000504636 2 6 0.000062346 0.000028825 -0.000164867 3 6 -0.000062333 0.000028774 -0.000142543 4 6 0.000015999 -0.000071023 0.000455575 5 1 0.000022771 -0.000027915 0.000006485 6 1 -0.000022767 -0.000027917 0.000008473 7 8 -0.000000037 0.000023137 -0.000308028 8 8 0.000063493 0.000058574 -0.000171253 9 8 -0.000063384 0.000058554 -0.000188477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504636 RMS 0.000161890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148658 RMS 0.000070072 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.38D-06 DEPred=-2.63D-06 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 7.60D-03 DXNew= 8.4853D-01 2.2805D-02 Trust test= 5.25D-01 RLast= 7.60D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01020 0.01158 0.01620 0.01771 0.02014 Eigenvalues --- 0.02167 0.13454 0.16000 0.22679 0.22707 Eigenvalues --- 0.25000 0.26139 0.31134 0.34371 0.34754 Eigenvalues --- 0.36839 0.39655 0.43057 0.62568 0.96940 Eigenvalues --- 0.97474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.06053000D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67758 0.32242 Iteration 1 RMS(Cart)= 0.00187336 RMS(Int)= 0.00000930 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83077 -0.00001 -0.00024 0.00150 0.00126 2.83204 R2 2.62745 -0.00004 0.00050 -0.00257 -0.00208 2.62538 R3 2.24142 -0.00008 -0.00019 0.00093 0.00074 2.24216 R4 2.48652 0.00005 0.00049 -0.00181 -0.00132 2.48520 R5 2.01231 -0.00001 0.00010 -0.00037 -0.00026 2.01205 R6 2.83077 -0.00001 -0.00024 0.00150 0.00126 2.83204 R7 2.01231 -0.00001 0.00010 -0.00037 -0.00026 2.01205 R8 2.62745 -0.00004 0.00050 -0.00257 -0.00208 2.62538 R9 2.24142 -0.00008 -0.00019 0.00093 0.00074 2.24216 A1 1.85137 0.00004 0.00013 -0.00068 -0.00057 1.85080 A2 2.27734 -0.00005 -0.00005 0.00016 0.00009 2.27743 A3 2.15447 0.00002 -0.00007 0.00055 0.00046 2.15493 A4 1.89892 -0.00003 0.00001 -0.00016 -0.00014 1.89878 A5 2.13159 -0.00002 0.00032 -0.00175 -0.00143 2.13016 A6 2.25267 0.00005 -0.00033 0.00191 0.00158 2.25425 A7 1.89892 -0.00003 0.00001 -0.00016 -0.00014 1.89878 A8 2.25267 0.00005 -0.00033 0.00191 0.00158 2.25425 A9 2.13159 -0.00002 0.00032 -0.00175 -0.00143 2.13016 A10 1.85137 0.00004 0.00013 -0.00068 -0.00057 1.85080 A11 2.27734 -0.00005 -0.00005 0.00016 0.00009 2.27743 A12 2.15447 0.00002 -0.00007 0.00055 0.00046 2.15493 A13 1.92419 -0.00002 -0.00028 0.00169 0.00142 1.92561 D1 -0.00124 0.00009 0.00047 0.00347 0.00394 0.00270 D2 3.14029 0.00010 0.00049 0.00370 0.00419 -3.13871 D3 -3.13948 -0.00014 -0.00080 -0.00598 -0.00678 3.13693 D4 0.00205 -0.00013 -0.00078 -0.00575 -0.00653 -0.00448 D5 0.00197 -0.00015 -0.00075 -0.00559 -0.00634 -0.00437 D6 3.14050 0.00006 0.00041 0.00302 0.00343 -3.13925 D7 0.00008 -0.00001 -0.00003 -0.00014 -0.00018 -0.00009 D8 3.14152 0.00001 0.00003 0.00025 0.00028 -3.14139 D9 -3.14144 -0.00001 -0.00006 -0.00039 -0.00045 3.14130 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.00111 -0.00008 -0.00042 -0.00324 -0.00365 -0.00254 D12 3.13961 0.00013 0.00075 0.00573 0.00648 -3.13709 D13 -3.14034 -0.00010 -0.00047 -0.00360 -0.00407 3.13877 D14 -0.00184 0.00012 0.00069 0.00537 0.00606 0.00423 D15 -0.00192 0.00014 0.00073 0.00551 0.00624 0.00432 D16 -3.14070 -0.00005 -0.00034 -0.00267 -0.00300 3.13949 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.005836 0.001800 NO RMS Displacement 0.001874 0.001200 NO Predicted change in Energy=-3.574212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140323 -0.148566 0.002116 2 6 0 0.657556 1.270195 0.000448 3 6 0 -0.657553 1.270197 0.000469 4 6 0 -1.140322 -0.148563 0.002020 5 1 0 1.329905 2.095786 -0.000706 6 1 0 -1.329900 2.095789 -0.000666 7 8 0 -0.000001 -0.942152 -0.000532 8 8 0 -2.242766 -0.587175 -0.001548 9 8 0 2.242766 -0.587180 -0.001593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498649 0.000000 3 C 2.290250 1.315109 0.000000 4 C 2.280645 2.290250 1.498649 0.000000 5 H 2.252346 1.064732 2.152112 3.337534 0.000000 6 H 3.337534 2.152112 1.064732 2.252346 2.659805 7 O 1.389289 2.308000 2.308000 1.389289 3.316281 8 O 3.411405 3.444082 2.441871 1.186497 4.467915 9 O 1.186497 2.441871 3.444082 3.411405 2.834011 6 7 8 9 6 H 0.000000 7 O 3.316281 0.000000 8 O 2.834012 2.270685 0.000000 9 O 4.467915 2.270684 4.485532 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 -1.140323 0.162945 0.002204 2 6 0 -0.657555 -1.255814 -0.000130 3 6 0 0.657555 -1.255814 -0.000111 4 6 0 1.140323 0.162945 0.002102 5 1 0 -1.329902 -2.081405 -0.001668 6 1 0 1.329902 -2.081405 -0.001635 7 8 0 0.000000 0.956534 -0.000076 8 8 0 2.242766 0.601560 -0.001264 9 8 0 -2.242766 0.601560 -0.001297 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8986954 2.4525926 1.8093454 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3889651029 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.67D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\wiki use\DIELS ALDER\MALEIC ANHYDRIDE WITH DIENE\MALEIC-3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103504512 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000878385 0.000339521 -0.001104201 2 6 0.001191537 -0.000308270 0.000357402 3 6 -0.001191492 -0.000308371 0.000331573 4 6 -0.000878583 0.000339472 -0.001046360 5 1 -0.000030672 0.000159407 -0.000015968 6 1 0.000030682 0.000159411 -0.000018386 7 8 -0.000000008 -0.001086050 0.000686935 8 8 0.000769433 0.000352461 0.000394279 9 8 -0.000769281 0.000352419 0.000414724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191537 RMS 0.000633032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898771 RMS 0.000332542 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 7.85D-06 DEPred=-3.57D-06 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.89D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.01020 0.01170 0.01621 0.01775 0.02167 Eigenvalues --- 0.05909 0.11663 0.16000 0.20177 0.22707 Eigenvalues --- 0.24999 0.25846 0.31134 0.34174 0.34754 Eigenvalues --- 0.37215 0.39682 0.43058 0.65219 0.96388 Eigenvalues --- 0.96940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.67695672D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.21643 0.52167 0.26190 Iteration 1 RMS(Cart)= 0.00136724 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83204 -0.00023 -0.00118 -0.00009 -0.00127 2.83077 R2 2.62538 0.00061 0.00203 -0.00009 0.00194 2.62732 R3 2.24216 -0.00085 -0.00074 -0.00008 -0.00081 2.24134 R4 2.48520 0.00090 0.00143 -0.00004 0.00139 2.48659 R5 2.01205 0.00010 0.00029 -0.00006 0.00023 2.01228 R6 2.83204 -0.00023 -0.00118 -0.00009 -0.00127 2.83077 R7 2.01205 0.00010 0.00029 -0.00006 0.00023 2.01228 R8 2.62538 0.00061 0.00203 -0.00009 0.00194 2.62732 R9 2.24216 -0.00085 -0.00073 -0.00008 -0.00081 2.24134 A1 1.85080 0.00022 0.00055 0.00014 0.00070 1.85150 A2 2.27743 -0.00015 -0.00011 -0.00019 -0.00030 2.27712 A3 2.15493 -0.00006 -0.00042 0.00005 -0.00037 2.15456 A4 1.89878 -0.00005 0.00012 -0.00006 0.00006 1.89885 A5 2.13016 0.00015 0.00138 -0.00016 0.00123 2.13139 A6 2.25425 -0.00010 -0.00151 0.00021 -0.00129 2.25295 A7 1.89878 -0.00005 0.00012 -0.00006 0.00006 1.89885 A8 2.25425 -0.00010 -0.00151 0.00021 -0.00129 2.25295 A9 2.13016 0.00015 0.00138 -0.00016 0.00123 2.13139 A10 1.85080 0.00022 0.00055 0.00015 0.00070 1.85150 A11 2.27743 -0.00015 -0.00011 -0.00019 -0.00030 2.27712 A12 2.15493 -0.00006 -0.00042 0.00005 -0.00037 2.15456 A13 1.92561 -0.00034 -0.00134 -0.00017 -0.00151 1.92409 D1 0.00270 -0.00020 -0.00271 0.00008 -0.00263 0.00007 D2 -3.13871 -0.00022 -0.00288 0.00003 -0.00285 -3.14156 D3 3.13693 0.00030 0.00466 -0.00008 0.00459 3.14151 D4 -0.00448 0.00028 0.00449 -0.00012 0.00437 -0.00011 D5 -0.00437 0.00033 0.00436 -0.00003 0.00433 -0.00004 D6 -3.13925 -0.00013 -0.00236 0.00011 -0.00224 -3.14149 D7 -0.00009 0.00001 0.00011 -0.00009 0.00002 -0.00007 D8 -3.14139 -0.00002 -0.00020 -0.00004 -0.00024 3.14156 D9 3.14130 0.00003 0.00030 -0.00004 0.00026 3.14156 D10 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D11 -0.00254 0.00019 0.00252 0.00007 0.00259 0.00005 D12 -3.13709 -0.00029 -0.00447 -0.00007 -0.00454 3.14155 D13 3.13877 0.00022 0.00280 0.00003 0.00283 -3.14158 D14 0.00423 -0.00027 -0.00419 -0.00012 -0.00430 -0.00008 D15 0.00432 -0.00033 -0.00430 -0.00002 -0.00432 0.00000 D16 3.13949 0.00012 0.00208 0.00011 0.00218 -3.14151 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.003916 0.001800 NO RMS Displacement 0.001367 0.001200 NO Predicted change in Energy=-9.052615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140566 -0.148450 0.000044 2 6 0 0.657924 1.269646 -0.000005 3 6 0 -0.657921 1.269647 0.000013 4 6 0 -1.140566 -0.148448 -0.000027 5 1 0 1.329282 2.096201 -0.000017 6 1 0 -1.329278 2.096203 0.000016 7 8 0 -0.000001 -0.943490 -0.000002 8 8 0 -2.242779 -0.586487 0.000010 9 8 0 2.242779 -0.586492 -0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497978 0.000000 3 C 2.290317 1.315845 0.000000 4 C 2.281132 2.290317 1.497978 0.000000 5 H 2.252570 1.064855 2.152247 3.337453 0.000000 6 H 3.337453 2.152247 1.064855 2.252570 2.658560 7 O 1.390317 2.308860 2.308860 1.390317 3.317637 8 O 3.411583 3.443735 2.440698 1.186066 4.467263 9 O 1.186066 2.440698 3.443735 3.411583 2.833957 6 7 8 9 6 H 0.000000 7 O 3.317637 0.000000 8 O 2.833957 2.271014 0.000000 9 O 4.467263 2.271014 4.485558 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 -1.140566 0.162749 0.000044 2 6 0 -0.657923 -1.255346 -0.000005 3 6 0 0.657923 -1.255346 0.000013 4 6 0 1.140566 0.162749 -0.000027 5 1 0 -1.329280 -2.081902 -0.000017 6 1 0 1.329280 -2.081902 0.000016 7 8 0 0.000000 0.957790 -0.000003 8 8 0 2.242779 0.600790 0.000010 9 8 0 -2.242779 0.600790 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9002979 2.4523159 1.8093028 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A symmetry. There are 67 symmetry adapted basis functions of A symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3749347633 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 3.68D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\wiki use\DIELS ALDER\MALEIC ANHYDRIDE WITH DIENE\MALEIC-3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3446872. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103513502 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008761 -0.000005855 -0.000026088 2 6 -0.000003609 0.000007561 0.000011211 3 6 0.000003611 0.000007573 -0.000008569 4 6 0.000008805 -0.000005803 0.000017487 5 1 0.000011082 -0.000003924 0.000000852 6 1 -0.000011086 -0.000003924 -0.000000921 7 8 0.000000010 0.000002247 0.000002731 8 8 -0.000015124 0.000001044 -0.000006005 9 8 0.000015071 0.000001079 0.000009301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026088 RMS 0.000009466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013669 RMS 0.000006380 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.99D-06 DEPred=-9.05D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 4.2426D-01 4.0324D-02 Trust test= 9.93D-01 RLast= 1.34D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.01024 0.01170 0.01628 0.01773 0.02167 Eigenvalues --- 0.06948 0.14236 0.16000 0.22568 0.22708 Eigenvalues --- 0.25000 0.27017 0.31134 0.34367 0.34754 Eigenvalues --- 0.37263 0.39271 0.43056 0.68724 0.96940 Eigenvalues --- 0.99113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.83476 0.03595 0.09484 0.03445 Iteration 1 RMS(Cart)= 0.00008828 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83077 0.00000 0.00002 0.00000 0.00002 2.83079 R2 2.62732 0.00000 0.00000 -0.00001 -0.00001 2.62731 R3 2.24134 0.00001 0.00002 -0.00001 0.00001 2.24135 R4 2.48659 0.00001 -0.00001 0.00002 0.00001 2.48660 R5 2.01228 0.00000 0.00001 0.00000 0.00001 2.01229 R6 2.83077 0.00000 0.00002 0.00000 0.00002 2.83079 R7 2.01228 0.00000 0.00001 0.00000 0.00001 2.01229 R8 2.62732 0.00000 0.00000 -0.00001 -0.00001 2.62731 R9 2.24134 0.00001 0.00002 -0.00001 0.00001 2.24135 A1 1.85150 0.00000 -0.00003 0.00003 0.00001 1.85150 A2 2.27712 -0.00001 0.00003 -0.00007 -0.00003 2.27709 A3 2.15456 0.00001 -0.00001 0.00003 0.00003 2.15459 A4 1.89885 0.00000 0.00001 -0.00002 -0.00001 1.89884 A5 2.13139 -0.00001 0.00002 -0.00008 -0.00007 2.13132 A6 2.25295 0.00001 -0.00003 0.00010 0.00007 2.25303 A7 1.89885 0.00000 0.00001 -0.00002 -0.00001 1.89884 A8 2.25295 0.00001 -0.00003 0.00010 0.00007 2.25303 A9 2.13139 -0.00001 0.00002 -0.00008 -0.00007 2.13132 A10 1.85150 0.00000 -0.00003 0.00003 0.00001 1.85150 A11 2.27712 -0.00001 0.00003 -0.00007 -0.00003 2.27709 A12 2.15456 0.00001 -0.00001 0.00003 0.00003 2.15459 A13 1.92409 0.00000 0.00004 -0.00004 0.00000 1.92410 D1 0.00007 -0.00001 -0.00002 -0.00024 -0.00027 -0.00020 D2 -3.14156 0.00000 -0.00002 -0.00010 -0.00011 3.14152 D3 3.14151 0.00000 0.00003 0.00024 0.00027 -3.14140 D4 -0.00011 0.00001 0.00004 0.00039 0.00043 0.00031 D5 -0.00004 0.00000 0.00002 0.00007 0.00010 0.00006 D6 -3.14149 -0.00001 -0.00003 -0.00036 -0.00039 3.14130 D7 -0.00007 0.00001 0.00002 0.00030 0.00031 0.00024 D8 3.14156 0.00000 0.00001 0.00014 0.00014 -3.14148 D9 3.14156 0.00000 0.00001 0.00014 0.00015 -3.14148 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D11 0.00005 0.00000 0.00000 -0.00025 -0.00026 -0.00021 D12 3.14155 0.00000 -0.00001 0.00026 0.00025 -3.14138 D13 -3.14158 0.00000 0.00001 -0.00011 -0.00010 3.14151 D14 -0.00008 0.00000 0.00000 0.00040 0.00040 0.00033 D15 0.00000 0.00000 -0.00001 0.00010 0.00008 0.00008 D16 -3.14151 0.00000 -0.00001 -0.00037 -0.00038 3.14129 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.214841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.498 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3903 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3158 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0649 -DE/DX = 0.0 ! ! R6 R(3,4) 1.498 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0649 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3903 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1861 -DE/DX = 0.0 ! ! A1 A(2,1,7) 106.0829 -DE/DX = 0.0 ! ! A2 A(2,1,9) 130.4696 -DE/DX = 0.0 ! ! A3 A(7,1,9) 123.4474 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7958 -DE/DX = 0.0 ! ! A5 A(1,2,5) 122.1195 -DE/DX = 0.0 ! ! A6 A(3,2,5) 129.0847 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7958 -DE/DX = 0.0 ! ! A8 A(2,3,6) 129.0847 -DE/DX = 0.0 ! ! A9 A(4,3,6) 122.1195 -DE/DX = 0.0 ! ! A10 A(3,4,7) 106.0829 -DE/DX = 0.0 ! ! A11 A(3,4,8) 130.4696 -DE/DX = 0.0 ! ! A12 A(7,4,8) 123.4474 -DE/DX = 0.0 ! ! A13 A(1,7,4) 110.2425 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.004 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 180.0021 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -180.0045 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -0.0065 -DE/DX = 0.0 ! ! D5 D(2,1,7,4) -0.0021 -DE/DX = 0.0 ! ! D6 D(9,1,7,4) 180.0057 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0042 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) -180.0018 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) -180.0021 -DE/DX = 0.0 ! ! D10 D(5,2,3,6) 0.0003 -DE/DX = 0.0 ! ! D11 D(2,3,4,7) 0.0029 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) -180.0023 -DE/DX = 0.0 ! ! D13 D(6,3,4,7) 180.0007 -DE/DX = 0.0 ! ! D14 D(6,3,4,8) -0.0045 -DE/DX = 0.0 ! ! D15 D(3,4,7,1) -0.0002 -DE/DX = 0.0 ! ! D16 D(8,4,7,1) 180.0045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140566 -0.148450 0.000044 2 6 0 0.657924 1.269646 -0.000005 3 6 0 -0.657921 1.269647 0.000013 4 6 0 -1.140566 -0.148448 -0.000027 5 1 0 1.329282 2.096201 -0.000017 6 1 0 -1.329278 2.096203 0.000016 7 8 0 -0.000001 -0.943490 -0.000002 8 8 0 -2.242779 -0.586487 0.000010 9 8 0 2.242779 -0.586492 -0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497978 0.000000 3 C 2.290317 1.315845 0.000000 4 C 2.281132 2.290317 1.497978 0.000000 5 H 2.252570 1.064855 2.152247 3.337453 0.000000 6 H 3.337453 2.152247 1.064855 2.252570 2.658560 7 O 1.390317 2.308860 2.308860 1.390317 3.317637 8 O 3.411583 3.443735 2.440698 1.186066 4.467263 9 O 1.186066 2.440698 3.443735 3.411583 2.833957 6 7 8 9 6 H 0.000000 7 O 3.317637 0.000000 8 O 2.833957 2.271014 0.000000 9 O 4.467263 2.271014 4.485558 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 -1.140566 0.162749 0.000044 2 6 0 -0.657923 -1.255346 -0.000005 3 6 0 0.657923 -1.255346 0.000013 4 6 0 1.140566 0.162749 -0.000027 5 1 0 -1.329280 -2.081902 -0.000017 6 1 0 1.329280 -2.081902 0.000016 7 8 0 0.000000 0.957790 -0.000003 8 8 0 2.242779 0.600790 0.000010 9 8 0 -2.242779 0.600790 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9002979 2.4523159 1.8093028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54920 -20.50771 -20.50728 -11.38166 -11.38076 Alpha occ. eigenvalues -- -11.25973 -11.25964 -1.53419 -1.47273 -1.42139 Alpha occ. eigenvalues -- -1.16632 -0.96177 -0.86325 -0.83343 -0.73608 Alpha occ. eigenvalues -- -0.70384 -0.68710 -0.67420 -0.64493 -0.60629 Alpha occ. eigenvalues -- -0.58453 -0.50049 -0.49933 -0.46724 -0.44750 Alpha virt. eigenvalues -- 0.02548 0.21103 0.24738 0.25836 0.29866 Alpha virt. eigenvalues -- 0.33598 0.37920 0.41161 0.53626 0.53658 Alpha virt. eigenvalues -- 0.64369 0.68238 0.86478 0.86619 0.96331 Alpha virt. eigenvalues -- 0.96853 0.97567 0.97633 1.05170 1.06305 Alpha virt. eigenvalues -- 1.08584 1.17241 1.24278 1.27271 1.30135 Alpha virt. eigenvalues -- 1.42453 1.55317 1.74138 1.76863 1.77957 Alpha virt. eigenvalues -- 1.87358 1.87510 1.89772 1.94638 1.96166 Alpha virt. eigenvalues -- 1.99197 2.10288 2.22940 2.49910 3.49013 Alpha virt. eigenvalues -- 3.75724 3.89744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.359214 0.167025 -0.077333 -0.085649 -0.018588 0.002222 2 C 0.167025 5.848558 0.187632 -0.077333 0.379771 -0.021833 3 C -0.077333 0.187632 5.848558 0.167025 -0.021833 0.379771 4 C -0.085649 -0.077333 0.167025 4.359214 0.002222 -0.018588 5 H -0.018588 0.379771 -0.021833 0.002222 0.347120 0.000139 6 H 0.002222 -0.021833 0.379771 -0.018588 0.000139 0.347120 7 O 0.194511 -0.102518 -0.102518 0.194511 0.001070 0.001070 8 O -0.001365 0.004512 -0.079303 0.568245 -0.000002 -0.001705 9 O 0.568245 -0.079303 0.004512 -0.001365 -0.001705 -0.000002 7 8 9 1 C 0.194511 -0.001365 0.568245 2 C -0.102518 0.004512 -0.079303 3 C -0.102518 -0.079303 0.004512 4 C 0.194511 0.568245 -0.001365 5 H 0.001070 -0.000002 -0.001705 6 H 0.001070 -0.001705 -0.000002 7 O 8.606575 -0.043278 -0.043278 8 O -0.043278 8.096838 -0.000001 9 O -0.043278 -0.000001 8.096838 Mulliken charges: 1 1 C 0.891717 2 C -0.306510 3 C -0.306510 4 C 0.891717 5 H 0.311806 6 H 0.311806 7 O -0.706145 8 O -0.543940 9 O -0.543940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.891717 2 C 0.005295 3 C 0.005295 4 C 0.891717 7 O -0.706145 8 O -0.543940 9 O -0.543940 Electronic spatial extent (au): = 613.4685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.9415 Z= 0.0001 Tot= 4.9415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5301 YY= -37.2997 ZZ= -37.8493 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9704 YY= 4.2600 ZZ= 3.7104 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -6.0629 ZZZ= -0.0001 XYY= 0.0000 XXY= -14.5063 XXZ= 0.0002 XZZ= 0.0000 YZZ= 5.4197 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.2336 YYYY= -196.0272 ZZZZ= -31.9598 XXXY= 0.0000 XXXZ= -0.0013 YYYX= 0.0000 YYYZ= 0.0004 ZZZX= -0.0003 ZZZY= 0.0003 XXYY= -108.5987 XXZZ= -80.2385 YYZZ= -44.4657 XXYZ= 0.0003 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.753749347633D+02 E-N=-1.431783223519D+03 KE= 3.741275632317D+02 1|1| IMPERIAL COLLEGE-CHWS-143|FOpt|RHF|3-21G|C4H2O3|XW6613|02-Dec-201 5|0||# opt hf/3-21g geom=connectivity||Maleic Anhydride OPT||0,1|C,1.1 405659374,-0.1484499684,0.000043732|C,0.6579241902,1.2696455345,-0.000 005165|C,-0.6579211035,1.2696467854,0.0000134413|C,-1.1405655962,-0.14 84477936,-0.0000268616|H,1.3292822625,2.0962008124,-0.0000167749|H,-1. 3292775733,2.0962033629,0.0000164887|O,-0.0000006114,-0.9434900301,-0. 0000024028|O,-2.2427790519,-0.5864871497,0.0000104157|O,2.2427785374,- 0.5864915534,-0.0000258734||Version=EM64W-G09RevD.01|State=1-A|HF=-375 .1035135|RMSD=6.516e-009|RMSF=9.466e-006|Dipole=0.000002,1.9441209,0.0 000292|Quadrupole=-5.9258019,3.1672063,2.7585956,0.0000089,0.0002594,- 0.0000488|PG=C01 [X(C4H2O3)]||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 15:14:58 2015.