Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14948. 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 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\maleicanhydride_2.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00105 1.26223 -0.6671 C 0.00105 1.26223 0.6671 C -0.0002 -0.15387 1.15663 C -0.0002 -0.15387 -1.15663 H 0.00156 2.09928 -1.34534 H 0.00156 2.09928 1.34534 O -0.00127 -0.99075 0. O -0.0002 -0.59831 -2.2821 O -0.0002 -0.59831 2.2821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3342 estimate D2E/DX2 ! ! R2 R(1,4) 1.4983 estimate D2E/DX2 ! ! R3 R(1,5) 1.0773 estimate D2E/DX2 ! ! R4 R(2,3) 1.4983 estimate D2E/DX2 ! ! R5 R(2,6) 1.0773 estimate D2E/DX2 ! ! R6 R(3,7) 1.4276 estimate D2E/DX2 ! ! R7 R(3,9) 1.21 estimate D2E/DX2 ! ! R8 R(4,7) 1.4276 estimate D2E/DX2 ! ! R9 R(4,8) 1.21 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.0698 estimate D2E/DX2 ! ! A2 A(2,1,5) 129.0164 estimate D2E/DX2 ! ! A3 A(4,1,5) 121.9138 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.0698 estimate D2E/DX2 ! ! A5 A(1,2,6) 129.0164 estimate D2E/DX2 ! ! A6 A(3,2,6) 121.9138 estimate D2E/DX2 ! ! A7 A(2,3,7) 106.8179 estimate D2E/DX2 ! ! A8 A(2,3,9) 130.6187 estimate D2E/DX2 ! ! A9 A(7,3,9) 122.5634 estimate D2E/DX2 ! ! A10 A(1,4,7) 106.8179 estimate D2E/DX2 ! ! A11 A(1,4,8) 130.6187 estimate D2E/DX2 ! ! A12 A(7,4,8) 122.5634 estimate D2E/DX2 ! ! A13 A(3,7,4) 108.2246 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.984 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 179.984 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 0.0138 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -179.9754 estimate D2E/DX2 ! ! D7 D(5,1,4,7) -179.9716 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.0392 estimate D2E/DX2 ! ! D9 D(1,2,3,7) -0.0138 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9754 estimate D2E/DX2 ! ! D11 D(6,2,3,7) 179.9716 estimate D2E/DX2 ! ! D12 D(6,2,3,9) -0.0392 estimate D2E/DX2 ! ! D13 D(2,3,7,4) 0.0223 estimate D2E/DX2 ! ! D14 D(9,3,7,4) -179.968 estimate D2E/DX2 ! ! D15 D(1,4,7,3) -0.0223 estimate D2E/DX2 ! ! D16 D(8,4,7,3) 179.968 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 0.001054 1.262225 -0.667104 2 6 0 0.001054 1.262225 0.667104 3 6 0 -0.000200 -0.153865 1.156634 4 6 0 -0.000200 -0.153865 -1.156634 5 1 0 0.001562 2.099284 -1.345338 6 1 0 0.001562 2.099284 1.345338 7 8 0 -0.001271 -0.990750 0.000000 8 8 0 -0.000200 -0.598306 -2.282097 9 8 0 -0.000200 -0.598306 2.282097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334208 0.000000 3 C 2.308968 1.498316 0.000000 4 C 1.498316 2.308968 2.313268 0.000000 5 H 1.077344 2.179585 3.366979 2.261038 0.000000 6 H 2.179585 1.077344 2.261038 3.366979 2.690676 7 O 2.349666 2.349666 1.427648 1.427648 3.370201 8 O 2.463692 3.487028 3.467333 1.210039 2.855611 9 O 3.487028 2.463692 1.210039 3.467333 4.520540 6 7 8 9 6 H 0.000000 7 O 3.370201 0.000000 8 O 4.520540 2.315595 0.000000 9 O 2.855611 2.315595 4.564194 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001054 1.262225 0.667104 2 6 0 -0.001054 1.262225 -0.667104 3 6 0 0.000200 -0.153865 -1.156634 4 6 0 0.000200 -0.153865 1.156634 5 1 0 -0.001562 2.099284 1.345338 6 1 0 -0.001562 2.099284 -1.345338 7 8 0 0.001271 -0.990750 0.000000 8 8 0 0.000200 -0.598306 2.282097 9 8 0 0.000200 -0.598306 -2.282097 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7687161 2.3722472 1.7566057 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 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 271.1917150582 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 67 RedAO= T EigKep= 2.81D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. 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) = -377.185382977 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0081 ********************************************************************** 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 -- -19.11626 -19.08011 -19.07959 -10.29850 -10.29750 Alpha occ. eigenvalues -- -10.19980 -10.19863 -1.14945 -1.10683 -1.06249 Alpha occ. eigenvalues -- -0.86583 -0.71295 -0.63587 -0.60977 -0.52959 Alpha occ. eigenvalues -- -0.50313 -0.48548 -0.46445 -0.44848 -0.42888 Alpha occ. eigenvalues -- -0.40414 -0.33922 -0.32698 -0.32203 -0.29414 Alpha virt. eigenvalues -- -0.11913 0.02068 0.05138 0.10213 0.13218 Alpha virt. eigenvalues -- 0.13639 0.18995 0.21681 0.31208 0.34330 Alpha virt. eigenvalues -- 0.38922 0.46996 0.62773 0.63334 0.70736 Alpha virt. eigenvalues -- 0.72242 0.72398 0.73336 0.75517 0.79685 Alpha virt. eigenvalues -- 0.80085 0.92248 0.96649 0.98500 1.07414 Alpha virt. eigenvalues -- 1.16635 1.29040 1.41418 1.48603 1.48821 Alpha virt. eigenvalues -- 1.52082 1.53442 1.56638 1.58090 1.63404 Alpha virt. eigenvalues -- 1.63607 1.73828 1.92941 2.11926 3.09032 Alpha virt. eigenvalues -- 3.32293 3.49260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.821489 0.183686 -0.046809 0.081953 0.379851 -0.030457 2 C 0.183686 5.821489 0.081953 -0.046809 -0.030457 0.379851 3 C -0.046809 0.081953 4.681341 -0.084071 0.003832 -0.027184 4 C 0.081953 -0.046809 -0.084071 4.681341 -0.027184 0.003832 5 H 0.379851 -0.030457 0.003832 -0.027184 0.430447 -0.000892 6 H -0.030457 0.379851 -0.027184 0.003832 -0.000892 0.430447 7 O -0.095586 -0.095586 0.188719 0.188719 0.001218 0.001218 8 O -0.076150 0.004052 -0.000875 0.546897 -0.001536 -0.000005 9 O 0.004052 -0.076150 0.546897 -0.000875 -0.000005 -0.001536 7 8 9 1 C -0.095586 -0.076150 0.004052 2 C -0.095586 0.004052 -0.076150 3 C 0.188719 -0.000875 0.546897 4 C 0.188719 0.546897 -0.000875 5 H 0.001218 -0.001536 -0.000005 6 H 0.001218 -0.000005 -0.001536 7 O 8.393632 -0.040492 -0.040492 8 O -0.040492 7.996329 -0.000001 9 O -0.040492 -0.000001 7.996329 Mulliken charges: 1 1 C -0.222029 2 C -0.222029 3 C 0.656198 4 C 0.656198 5 H 0.244726 6 H 0.244726 7 O -0.501351 8 O -0.428219 9 O -0.428219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022696 2 C 0.022696 3 C 0.656198 4 C 0.656198 7 O -0.501351 8 O -0.428219 9 O -0.428219 Electronic spatial extent (au): = 625.6932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0026 Y= 4.2131 Z= 0.0000 Tot= 4.2131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4498 YY= -36.3804 ZZ= -46.6043 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6951 YY= 3.7644 ZZ= -6.4595 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0123 YYY= 4.2107 ZZZ= 0.0000 XYY= -0.0114 XXY= -5.3000 XXZ= 0.0000 XZZ= -0.0019 YZZ= 11.6420 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3580 YYYY= -198.2847 ZZZZ= -557.2661 XXXY= 0.0849 XXXZ= 0.0000 YYYX= 0.0606 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.0622 XXZZ= -80.8214 YYZZ= -109.0857 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0217 N-N= 2.711917150582D+02 E-N=-1.425106953810D+03 KE= 3.741471724361D+02 Symmetry A' KE= 2.237676001040D+02 Symmetry A" KE= 1.503795723321D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022729 0.000124236 -0.000007457 2 6 -0.000022729 0.000124236 0.000007457 3 6 0.000019392 -0.000127728 -0.000163845 4 6 0.000019392 -0.000127728 0.000163845 5 1 0.000013312 -0.000024837 -0.000011427 6 1 0.000013312 -0.000024837 0.000011427 7 8 0.000011642 0.000038170 0.000000000 8 8 -0.000015796 0.000009244 -0.000198992 9 8 -0.000015796 0.000009244 0.000198992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198992 RMS 0.000086579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181688 RMS 0.000057001 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00918 0.00941 0.01105 0.01680 0.01804 Eigenvalues --- 0.02289 0.16000 0.16000 0.22707 0.24746 Eigenvalues --- 0.25000 0.25000 0.31082 0.32349 0.36317 Eigenvalues --- 0.36317 0.39357 0.40419 0.56204 0.99936 Eigenvalues --- 0.99936 RFO step: Lambda=-3.47315354D-07 EMin= 9.17750729D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035075 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 9.63D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52129 0.00002 0.00000 0.00004 0.00004 2.52133 R2 2.83141 0.00009 0.00000 0.00029 0.00029 2.83170 R3 2.03588 -0.00001 0.00000 -0.00003 -0.00003 2.03585 R4 2.83141 0.00009 0.00000 0.00029 0.00029 2.83170 R5 2.03588 -0.00001 0.00000 -0.00003 -0.00003 2.03585 R6 2.69786 0.00002 0.00000 0.00004 0.00004 2.69790 R7 2.28664 0.00018 0.00000 0.00018 0.00018 2.28682 R8 2.69786 0.00002 0.00000 0.00004 0.00004 2.69790 R9 2.28664 0.00018 0.00000 0.00018 0.00018 2.28682 A1 1.90363 -0.00001 0.00000 -0.00003 -0.00003 1.90360 A2 2.25176 0.00003 0.00000 0.00017 0.00017 2.25193 A3 2.12780 -0.00002 0.00000 -0.00014 -0.00014 2.12765 A4 1.90363 -0.00001 0.00000 -0.00003 -0.00003 1.90360 A5 2.25176 0.00003 0.00000 0.00017 0.00017 2.25193 A6 2.12780 -0.00002 0.00000 -0.00014 -0.00014 2.12765 A7 1.86432 0.00000 0.00000 0.00002 0.00002 1.86434 A8 2.27973 -0.00010 0.00000 -0.00038 -0.00038 2.27934 A9 2.13914 0.00009 0.00000 0.00037 0.00037 2.13950 A10 1.86432 0.00000 0.00000 0.00002 0.00002 1.86434 A11 2.27973 -0.00010 0.00000 -0.00038 -0.00038 2.27934 A12 2.13914 0.00009 0.00000 0.00037 0.00037 2.13950 A13 1.88887 0.00001 0.00000 0.00002 0.00002 1.88889 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14131 0.00000 0.00000 -0.00032 -0.00032 3.14155 D3 3.14131 0.00000 0.00000 0.00032 0.00032 -3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00024 0.00000 0.00000 -0.00008 -0.00008 0.00016 D6 -3.14116 -0.00001 0.00000 -0.00093 -0.00093 3.14110 D7 -3.14110 -0.00001 0.00000 -0.00038 -0.00038 -3.14148 D8 0.00068 -0.00001 0.00000 -0.00122 -0.00122 -0.00054 D9 -0.00024 0.00000 0.00000 0.00008 0.00008 -0.00016 D10 3.14116 0.00001 0.00000 0.00093 0.00093 -3.14110 D11 3.14110 0.00001 0.00000 0.00038 0.00038 3.14148 D12 -0.00068 0.00001 0.00000 0.00122 0.00122 0.00054 D13 0.00039 0.00000 0.00000 -0.00013 -0.00013 0.00025 D14 -3.14103 -0.00001 0.00000 -0.00089 -0.00089 3.14126 D15 -0.00039 0.00000 0.00000 0.00013 0.00013 -0.00025 D16 3.14103 0.00001 0.00000 0.00089 0.00089 -3.14126 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-1.736535D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3342 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4983 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0773 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4983 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0773 -DE/DX = 0.0 ! ! R6 R(3,7) 1.4276 -DE/DX = 0.0 ! ! R7 R(3,9) 1.21 -DE/DX = 0.0002 ! ! R8 R(4,7) 1.4276 -DE/DX = 0.0 ! ! R9 R(4,8) 1.21 -DE/DX = 0.0002 ! ! A1 A(2,1,4) 109.0698 -DE/DX = 0.0 ! ! A2 A(2,1,5) 129.0164 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.9138 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.0698 -DE/DX = 0.0 ! ! A5 A(1,2,6) 129.0164 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.9138 -DE/DX = 0.0 ! ! A7 A(2,3,7) 106.8179 -DE/DX = 0.0 ! ! A8 A(2,3,9) 130.6187 -DE/DX = -0.0001 ! ! A9 A(7,3,9) 122.5634 -DE/DX = 0.0001 ! ! A10 A(1,4,7) 106.8179 -DE/DX = 0.0 ! ! A11 A(1,4,8) 130.6187 -DE/DX = -0.0001 ! ! A12 A(7,4,8) 122.5634 -DE/DX = 0.0001 ! ! A13 A(3,7,4) 108.2246 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.016 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -180.016 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 0.0138 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 180.0246 -DE/DX = 0.0 ! ! D7 D(5,1,4,7) -179.9716 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0392 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) -0.0138 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -180.0246 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) 179.9716 -DE/DX = 0.0 ! ! D12 D(6,2,3,9) -0.0392 -DE/DX = 0.0 ! ! D13 D(2,3,7,4) 0.0223 -DE/DX = 0.0 ! ! D14 D(9,3,7,4) 180.032 -DE/DX = 0.0 ! ! D15 D(1,4,7,3) -0.0223 -DE/DX = 0.0 ! ! D16 D(8,4,7,3) -180.032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001054 1.262225 -0.667104 2 6 0 0.001054 1.262225 0.667104 3 6 0 -0.000200 -0.153865 1.156634 4 6 0 -0.000200 -0.153865 -1.156634 5 1 0 0.001562 2.099284 -1.345338 6 1 0 0.001562 2.099284 1.345338 7 8 0 -0.001271 -0.990750 0.000000 8 8 0 -0.000200 -0.598306 -2.282097 9 8 0 -0.000200 -0.598306 2.282097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334208 0.000000 3 C 2.308968 1.498316 0.000000 4 C 1.498316 2.308968 2.313268 0.000000 5 H 1.077344 2.179585 3.366979 2.261038 0.000000 6 H 2.179585 1.077344 2.261038 3.366979 2.690676 7 O 2.349666 2.349666 1.427648 1.427648 3.370201 8 O 2.463692 3.487028 3.467333 1.210039 2.855611 9 O 3.487028 2.463692 1.210039 3.467333 4.520540 6 7 8 9 6 H 0.000000 7 O 3.370201 0.000000 8 O 4.520540 2.315595 0.000000 9 O 2.855611 2.315595 4.564194 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001054 1.262225 0.667104 2 6 0 -0.001054 1.262225 -0.667104 3 6 0 0.000200 -0.153865 -1.156634 4 6 0 0.000200 -0.153865 1.156634 5 1 0 -0.001562 2.099284 1.345338 6 1 0 -0.001562 2.099284 -1.345338 7 8 0 0.001271 -0.990750 0.000000 8 8 0 0.000200 -0.598306 2.282097 9 8 0 0.000200 -0.598306 -2.282097 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7687161 2.3722472 1.7566057 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RB3LYP|3-21G|C4H2O3|AS11511|05-D ec-2013|0||# opt b3lyp/3-21g geom=connectivity||Title Card Required||0 ,1|C,0.001054,1.262225,-0.667104|C,0.001054,1.262225,0.667104|C,-0.000 2,-0.153865,1.156634|C,-0.0002,-0.153865,-1.156634|H,0.001562,2.099284 ,-1.345338|H,0.001562,2.099284,1.345338|O,-0.001271,-0.99075,0.|O,-0.0 002,-0.598306,-2.282097|O,-0.0002,-0.598306,2.282097||Version=EM64W-G0 9RevD.01|State=1-A'|HF=-377.185383|RMSD=3.573e-009|RMSF=8.658e-005|Dip ole=0.0010412,1.6575643,0.|Quadrupole=2.0037158,2.7987726,-4.8024885,- 0.000089,0.,0.|PG=CS [SG(O1),X(C4H2O2)]||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 19:29:34 2013.