Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7280. 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\kk2311\Desktop\Physical computational\Regioselectivity\rea ctants\KK_maleic_DFT_freq.chk Default route: MaxDisk=10GB ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ KK_maleic_DFT_freq ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00001 -0.16275 1.14057 C 0.00001 1.25534 0.65792 C 0.00001 1.25534 -0.65792 C 0.00001 -0.16275 -1.14057 H 0.00001 2.0819 1.32927 H 0.00001 2.0819 -1.32927 O -0.00001 -0.60079 2.24278 O -0.00001 -0.60079 -2.24278 O -0.00001 -0.9578 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.498 estimate D2E/DX2 ! ! R2 R(1,7) 1.1861 estimate D2E/DX2 ! ! R3 R(1,9) 1.3903 estimate D2E/DX2 ! ! R4 R(2,3) 1.3158 estimate D2E/DX2 ! ! R5 R(2,5) 1.0649 estimate D2E/DX2 ! ! R6 R(3,4) 1.498 estimate D2E/DX2 ! ! R7 R(3,6) 1.0649 estimate D2E/DX2 ! ! R8 R(4,8) 1.1861 estimate D2E/DX2 ! ! R9 R(4,9) 1.3903 estimate D2E/DX2 ! ! A1 A(2,1,7) 130.4697 estimate D2E/DX2 ! ! A2 A(2,1,9) 106.0831 estimate D2E/DX2 ! ! A3 A(7,1,9) 123.4472 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.7959 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.1198 estimate D2E/DX2 ! ! A6 A(3,2,5) 129.0843 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.7959 estimate D2E/DX2 ! ! A8 A(2,3,6) 129.0843 estimate D2E/DX2 ! ! A9 A(4,3,6) 122.1198 estimate D2E/DX2 ! ! A10 A(3,4,8) 130.4697 estimate D2E/DX2 ! ! A11 A(3,4,9) 106.0831 estimate D2E/DX2 ! ! A12 A(8,4,9) 123.4472 estimate D2E/DX2 ! ! A13 A(1,9,4) 110.242 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.9983 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 0.0015 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -0.0009 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 179.9989 estimate D2E/DX2 ! ! D5 D(2,1,9,4) 0.0015 estimate D2E/DX2 ! ! D6 D(7,1,9,4) 179.9992 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,6) 179.9998 estimate D2E/DX2 ! ! D9 D(5,2,3,4) -179.9998 estimate D2E/DX2 ! ! D10 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,8) 179.9983 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 0.0009 estimate D2E/DX2 ! ! D13 D(6,3,4,8) -0.0015 estimate D2E/DX2 ! ! D14 D(6,3,4,9) -179.9989 estimate D2E/DX2 ! ! D15 D(3,4,9,1) -0.0015 estimate D2E/DX2 ! ! D16 D(8,4,9,1) -179.9992 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 0.000012 -0.162748 1.140565 2 6 0 0.000012 1.255343 0.657921 3 6 0 0.000012 1.255343 -0.657921 4 6 0 0.000012 -0.162748 -1.140565 5 1 0 0.000009 2.081903 1.329272 6 1 0 0.000009 2.081903 -1.329272 7 8 0 -0.000014 -0.600787 2.242777 8 8 0 -0.000014 -0.600787 -2.242777 9 8 0 -0.000009 -0.957796 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497974 0.000000 3 C 2.290313 1.315842 0.000000 4 C 2.281130 2.290313 1.497974 0.000000 5 H 2.252569 1.064854 2.152240 3.337447 0.000000 6 H 3.337447 2.152240 1.064854 2.252569 2.658544 7 O 1.186065 2.440694 3.443729 3.411580 2.833958 8 O 3.411580 3.443729 2.440694 1.186065 4.467254 9 O 1.390320 2.308862 2.308862 1.390320 3.317640 6 7 8 9 6 H 0.000000 7 O 4.467254 0.000000 8 O 2.833958 4.485554 0.000000 9 O 3.317640 2.271014 2.271014 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 -0.000012 0.162748 1.140565 2 6 0 -0.000012 -1.255343 0.657921 3 6 0 -0.000012 -1.255343 -0.657921 4 6 0 -0.000012 0.162748 -1.140565 5 1 0 -0.000009 -2.081903 1.329272 6 1 0 -0.000009 -2.081903 -1.329272 7 8 0 0.000014 0.600787 2.242777 8 8 0 0.000014 0.600787 -2.242777 9 8 0 0.000009 0.957796 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9003076 2.4523206 1.8093060 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3751215568 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= 109 RedAO= T EigKep= 8.08D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") (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=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.287889378 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22452 -19.18137 -19.18137 -10.35360 -10.35358 Alpha occ. eigenvalues -- -10.25155 -10.25054 -1.15422 -1.09704 -1.05731 Alpha occ. eigenvalues -- -0.85822 -0.71009 -0.64361 -0.60722 -0.52522 Alpha occ. eigenvalues -- -0.50966 -0.48939 -0.47478 -0.45366 -0.43065 Alpha occ. eigenvalues -- -0.41657 -0.34695 -0.33413 -0.32848 -0.29974 Alpha virt. eigenvalues -- -0.11231 0.02794 0.05532 0.09651 0.13012 Alpha virt. eigenvalues -- 0.14173 0.19171 0.21076 0.27935 0.29751 Alpha virt. eigenvalues -- 0.39291 0.40006 0.46656 0.48156 0.48822 Alpha virt. eigenvalues -- 0.55387 0.56004 0.58950 0.60471 0.63648 Alpha virt. eigenvalues -- 0.64063 0.65714 0.74328 0.75215 0.81053 Alpha virt. eigenvalues -- 0.81384 0.85684 0.89850 0.92537 0.95239 Alpha virt. eigenvalues -- 0.96030 0.99584 1.01927 1.02786 1.07297 Alpha virt. eigenvalues -- 1.13044 1.13475 1.29195 1.31525 1.35177 Alpha virt. eigenvalues -- 1.36828 1.41250 1.47347 1.49734 1.50596 Alpha virt. eigenvalues -- 1.59009 1.69391 1.72628 1.74079 1.76234 Alpha virt. eigenvalues -- 1.76883 1.77643 1.78032 1.80543 1.92812 Alpha virt. eigenvalues -- 1.94419 1.97082 2.04649 2.06960 2.11785 Alpha virt. eigenvalues -- 2.21614 2.26643 2.28863 2.30885 2.50460 Alpha virt. eigenvalues -- 2.51001 2.60462 2.62155 2.62646 2.67905 Alpha virt. eigenvalues -- 2.74925 2.82664 2.93042 2.96227 3.02743 Alpha virt. eigenvalues -- 3.13178 3.20927 3.94492 3.97357 4.09365 Alpha virt. eigenvalues -- 4.31746 4.34232 4.44527 4.78861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288002 0.339010 -0.028611 -0.038392 -0.027922 0.004457 2 C 0.339010 5.215390 0.475927 -0.028611 0.359747 -0.032042 3 C -0.028611 0.475927 5.215390 0.339010 -0.032042 0.359747 4 C -0.038392 -0.028611 0.339010 4.288002 0.004457 -0.027922 5 H -0.027922 0.359747 -0.032042 0.004457 0.507934 -0.002280 6 H 0.004457 -0.032042 0.359747 -0.027922 -0.002280 0.507934 7 O 0.619884 -0.069786 0.004087 0.000054 0.000040 -0.000041 8 O 0.000054 0.004087 -0.069786 0.619884 -0.000041 0.000040 9 O 0.231676 -0.101844 -0.101844 0.231676 0.002616 0.002616 7 8 9 1 C 0.619884 0.000054 0.231676 2 C -0.069786 0.004087 -0.101844 3 C 0.004087 -0.069786 -0.101844 4 C 0.000054 0.619884 0.231676 5 H 0.000040 -0.000041 0.002616 6 H -0.000041 0.000040 0.002616 7 O 7.913873 -0.000025 -0.062715 8 O -0.000025 7.913873 -0.062715 9 O -0.062715 -0.062715 8.324700 Mulliken charges: 1 1 C 0.611842 2 C -0.161879 3 C -0.161879 4 C 0.611842 5 H 0.187492 6 H 0.187492 7 O -0.405372 8 O -0.405372 9 O -0.464166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.611842 2 C 0.025613 3 C 0.025613 4 C 0.611842 7 O -0.405372 8 O -0.405372 9 O -0.464166 Electronic spatial extent (au): = 609.2544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -3.9664 Z= 0.0000 Tot= 3.9664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5746 YY= -35.7150 ZZ= -46.7227 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0961 YY= 3.9558 ZZ= -7.0520 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -4.2023 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.2091 XXZ= 0.0000 XZZ= -0.0002 YZZ= -10.6498 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.8635 YYYY= -198.0477 ZZZZ= -544.7232 XXXY= -0.0009 XXXZ= 0.0000 YYYX= -0.0009 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0916 XXZZ= -80.3647 YYZZ= -108.7283 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 2.753751215568D+02 E-N=-1.438428372634D+03 KE= 3.761746264270D+02 Symmetry A' KE= 2.248612418843D+02 Symmetry A" KE= 1.513133845427D+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 -0.000004634 0.013695283 -0.022752810 2 6 0.000001615 -0.009145755 0.017091057 3 6 0.000001615 -0.009145755 -0.017091057 4 6 -0.000004634 0.013695283 0.022752810 5 1 -0.000000031 0.009976357 0.008892573 6 1 -0.000000031 0.009976357 -0.008892573 7 8 0.000001459 -0.007689173 0.017492000 8 8 0.000001459 -0.007689173 -0.017492000 9 8 0.000003180 -0.013673424 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022752810 RMS 0.011281517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020965218 RMS 0.006788465 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 --- 0.01041 0.01085 0.01370 0.01805 0.02008 Eigenvalues --- 0.02468 0.16000 0.16000 0.22708 0.24765 Eigenvalues --- 0.25000 0.25000 0.31099 0.32395 0.37888 Eigenvalues --- 0.37888 0.44400 0.45992 0.60458 1.12149 Eigenvalues --- 1.12149 RFO step: Lambda=-3.10111323D-03 EMin= 1.04079076D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01572792 RMS(Int)= 0.00008892 Iteration 2 RMS(Cart)= 0.00012072 RMS(Int)= 0.00001595 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001595 ClnCor: largest displacement from symmetrization is 7.48D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83076 -0.00083 0.00000 -0.00162 -0.00162 2.82914 R2 2.24134 0.01910 0.00000 0.01698 0.01698 2.25832 R3 2.62732 0.00371 0.00000 0.00620 0.00622 2.63355 R4 2.48658 0.02097 0.00000 0.03459 0.03456 2.52115 R5 2.01228 0.01335 0.00000 0.03495 0.03495 2.04723 R6 2.83076 -0.00083 0.00000 -0.00162 -0.00162 2.82914 R7 2.01228 0.01335 0.00000 0.03495 0.03495 2.04723 R8 2.24134 0.01910 0.00000 0.01698 0.01698 2.25832 R9 2.62732 0.00371 0.00000 0.00620 0.00622 2.63355 A1 2.27713 -0.00242 0.00000 -0.00914 -0.00914 2.26798 A2 1.85150 0.00639 0.00000 0.02435 0.02436 1.87586 A3 2.15456 -0.00396 0.00000 -0.01521 -0.01521 2.13935 A4 1.89885 -0.00401 0.00000 -0.01154 -0.01158 1.88727 A5 2.13139 0.00139 0.00000 0.00199 0.00201 2.13340 A6 2.25295 0.00262 0.00000 0.00955 0.00957 2.26252 A7 1.89885 -0.00401 0.00000 -0.01154 -0.01158 1.88727 A8 2.25295 0.00262 0.00000 0.00955 0.00957 2.26252 A9 2.13139 0.00139 0.00000 0.00199 0.00201 2.13340 A10 2.27713 -0.00242 0.00000 -0.00914 -0.00914 2.26798 A11 1.85150 0.00639 0.00000 0.02435 0.02436 1.87586 A12 2.15456 -0.00396 0.00000 -0.01521 -0.01521 2.13935 A13 1.92409 -0.00475 0.00000 -0.02561 -0.02555 1.89853 D1 -3.14156 0.00000 0.00000 -0.00011 -0.00011 3.14151 D2 0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D3 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00005 D4 3.14157 0.00000 0.00000 0.00007 0.00007 -3.14154 D5 0.00003 0.00000 0.00000 -0.00011 -0.00010 -0.00008 D6 3.14158 0.00000 0.00000 0.00005 0.00005 -3.14155 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14156 0.00000 0.00000 0.00011 0.00011 -3.14151 D12 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D13 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00008 D14 -3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14154 D15 -0.00003 0.00000 0.00000 0.00011 0.00010 0.00008 D16 -3.14158 0.00000 0.00000 -0.00005 -0.00005 3.14155 Item Value Threshold Converged? Maximum Force 0.020965 0.000450 NO RMS Force 0.006788 0.000300 NO Maximum Displacement 0.054466 0.001800 NO RMS Displacement 0.015740 0.001200 NO Predicted change in Energy=-1.562090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000038 -0.163392 1.132991 2 6 0 0.000000 1.259375 0.667066 3 6 0 0.000000 1.259375 -0.667066 4 6 0 -0.000038 -0.163392 -1.132991 5 1 0 0.000026 2.093716 1.358094 6 1 0 0.000026 2.093716 -1.358094 7 8 0 0.000024 -0.607453 2.242474 8 8 0 0.000024 -0.607453 -2.242474 9 8 0 0.000005 -0.974865 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497115 0.000000 3 C 2.294444 1.334133 0.000000 4 C 2.265982 2.294444 1.497115 0.000000 5 H 2.268305 1.083349 2.190297 3.361553 0.000000 6 H 3.361553 2.190297 1.083349 2.268305 2.716188 7 O 1.195050 2.442736 3.456946 3.404549 2.842261 8 O 3.404549 3.456946 2.442736 1.195050 4.501156 9 O 1.393613 2.331696 2.331696 1.393613 3.355683 6 7 8 9 6 H 0.000000 7 O 4.501156 0.000000 8 O 2.842261 4.484949 0.000000 9 O 3.355683 2.272374 2.272374 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 0.000034 0.159813 1.132991 2 6 0 0.000034 -1.262954 0.667066 3 6 0 0.000034 -1.262954 -0.667066 4 6 0 0.000034 0.159813 -1.132991 5 1 0 0.000030 -2.097295 1.358094 6 1 0 0.000030 -2.097295 -1.358094 7 8 0 -0.000039 0.603874 2.242474 8 8 0 -0.000039 0.603874 -2.242474 9 8 0 -0.000030 0.971286 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7982403 2.4524368 1.8022740 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.2909641871 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= 109 RedAO= T EigKep= 8.35D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_DFT_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289479559 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0088 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 0.000014823 0.003519444 -0.004604553 2 6 -0.000004754 -0.001972098 0.002322383 3 6 -0.000004754 -0.001972098 -0.002322383 4 6 0.000014823 0.003519444 0.004604553 5 1 0.000000098 -0.000855103 -0.000186828 6 1 0.000000098 -0.000855103 0.000186828 7 8 -0.000005164 -0.000938493 0.004152734 8 8 -0.000005164 -0.000938493 -0.004152734 9 8 -0.000010007 0.000492500 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004604553 RMS 0.002141040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004204124 RMS 0.001244833 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= -1.59D-03 DEPred=-1.56D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 5.0454D-01 2.5502D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01041 0.01084 0.01365 0.01791 0.02016 Eigenvalues --- 0.02474 0.15918 0.16000 0.22730 0.24372 Eigenvalues --- 0.25000 0.25677 0.31081 0.31766 0.37888 Eigenvalues --- 0.40973 0.44510 0.45948 0.59143 1.04159 Eigenvalues --- 1.12149 RFO step: Lambda=-1.08804380D-04 EMin= 1.04093166D-02 Quartic linear search produced a step of 0.04172. Iteration 1 RMS(Cart)= 0.00402800 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 ClnCor: largest displacement from symmetrization is 6.65D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82914 -0.00295 -0.00007 -0.00941 -0.00947 2.81966 R2 2.25832 0.00420 0.00071 0.00381 0.00451 2.26283 R3 2.63355 0.00018 0.00026 0.00034 0.00060 2.63414 R4 2.52115 0.00129 0.00144 0.00196 0.00340 2.52455 R5 2.04723 -0.00078 0.00146 -0.00231 -0.00085 2.04638 R6 2.82914 -0.00295 -0.00007 -0.00941 -0.00947 2.81966 R7 2.04723 -0.00078 0.00146 -0.00231 -0.00085 2.04638 R8 2.25832 0.00420 0.00071 0.00381 0.00451 2.26283 R9 2.63355 0.00018 0.00026 0.00034 0.00060 2.63414 A1 2.26798 -0.00066 -0.00038 -0.00267 -0.00305 2.26493 A2 1.87586 -0.00020 0.00102 -0.00100 0.00001 1.87587 A3 2.13935 0.00086 -0.00063 0.00367 0.00304 2.14239 A4 1.88727 0.00017 -0.00048 0.00089 0.00041 1.88767 A5 2.13340 -0.00050 0.00008 -0.00311 -0.00302 2.13038 A6 2.26252 0.00032 0.00040 0.00222 0.00262 2.26513 A7 1.88727 0.00017 -0.00048 0.00089 0.00041 1.88767 A8 2.26252 0.00032 0.00040 0.00222 0.00262 2.26513 A9 2.13340 -0.00050 0.00008 -0.00311 -0.00302 2.13038 A10 2.26798 -0.00066 -0.00038 -0.00267 -0.00305 2.26493 A11 1.87586 -0.00020 0.00102 -0.00100 0.00001 1.87587 A12 2.13935 0.00086 -0.00063 0.00367 0.00304 2.14239 A13 1.89853 0.00006 -0.00107 0.00023 -0.00084 1.89769 D1 3.14151 0.00000 0.00000 0.00040 0.00040 -3.14128 D2 -0.00008 0.00000 0.00000 0.00038 0.00038 0.00030 D3 0.00005 0.00000 0.00000 -0.00024 -0.00023 -0.00019 D4 -3.14154 0.00000 0.00000 -0.00026 -0.00025 3.14139 D5 -0.00008 0.00000 0.00000 0.00039 0.00038 0.00030 D6 -3.14155 0.00000 0.00000 -0.00020 -0.00019 3.14144 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D9 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.14151 0.00000 0.00000 -0.00040 -0.00040 3.14128 D12 -0.00005 0.00000 0.00000 0.00024 0.00023 0.00019 D13 0.00008 0.00000 0.00000 -0.00038 -0.00038 -0.00030 D14 3.14154 0.00000 0.00000 0.00026 0.00025 -3.14139 D15 0.00008 0.00000 0.00000 -0.00039 -0.00038 -0.00030 D16 3.14155 0.00000 0.00000 0.00020 0.00019 -3.14144 Item Value Threshold Converged? Maximum Force 0.004204 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.009553 0.001800 NO RMS Displacement 0.004030 0.001200 NO Predicted change in Energy=-5.682401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000145 -0.161296 1.132907 2 6 0 0.000040 1.256519 0.667967 3 6 0 0.000040 1.256519 -0.667967 4 6 0 0.000145 -0.161296 -1.132907 5 1 0 -0.000035 2.088702 1.360890 6 1 0 -0.000035 2.088702 -1.360890 7 8 0 -0.000115 -0.602398 2.246140 8 8 0 -0.000115 -0.602398 -2.246140 9 8 0 -0.000043 -0.973427 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492101 0.000000 3 C 2.292018 1.335935 0.000000 4 C 2.265815 2.292018 1.492101 0.000000 5 H 2.261518 1.082899 2.192895 3.358797 0.000000 6 H 3.358797 2.192895 1.082899 2.261518 2.721780 7 O 1.197438 2.438483 3.456529 3.407717 2.832964 8 O 3.407717 3.456529 2.438483 1.197438 4.500298 9 O 1.393928 2.327840 2.327840 1.393928 3.350919 6 7 8 9 6 H 0.000000 7 O 4.500298 0.000000 8 O 2.832964 4.492280 0.000000 9 O 3.350919 2.276578 2.276578 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 -0.000239 0.159182 1.132907 2 6 0 0.000700 -1.258633 0.667967 3 6 0 0.000700 -1.258633 -0.667967 4 6 0 -0.000239 0.159182 -1.132907 5 1 0 0.001265 -2.090816 1.360890 6 1 0 0.001265 -2.090816 -1.360890 7 8 0 -0.000239 0.600284 2.246140 8 8 0 -0.000239 0.600284 -2.246140 9 8 0 -0.000530 0.971313 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8403323 2.4457192 1.8015765 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.2975293374 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= 109 RedAO= T EigKep= 8.29D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_DFT_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000260 Ang= -0.03 deg. 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') (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") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289541508 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0088 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 -0.000058638 0.000775861 -0.001068455 2 6 0.000018582 0.000024412 0.000061746 3 6 0.000018582 0.000024412 -0.000061746 4 6 -0.000058638 0.000775861 0.001068455 5 1 -0.000000533 -0.000377069 -0.000279368 6 1 -0.000000533 -0.000377069 0.000279368 7 8 0.000021043 -0.000198346 0.000320660 8 8 0.000021043 -0.000198346 -0.000320660 9 8 0.000039091 -0.000449717 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068455 RMS 0.000405195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548409 RMS 0.000239549 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.19D-05 DEPred=-5.68D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 5.0454D-01 5.2421D-02 Trust test= 1.09D+00 RLast= 1.75D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01044 0.01086 0.01365 0.01793 0.02019 Eigenvalues --- 0.02478 0.15687 0.16000 0.21605 0.22731 Eigenvalues --- 0.25000 0.25900 0.31082 0.32940 0.37888 Eigenvalues --- 0.39903 0.44468 0.45947 0.62316 1.01769 Eigenvalues --- 1.12149 RFO step: Lambda=-6.46717935D-06 EMin= 1.04371434D-02 Quartic linear search produced a step of 0.09605. Iteration 1 RMS(Cart)= 0.00099268 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000060 ClnCor: largest displacement from symmetrization is 2.43D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81966 -0.00043 -0.00091 -0.00110 -0.00201 2.81765 R2 2.26283 0.00037 0.00043 0.00027 0.00071 2.26354 R3 2.63414 -0.00022 0.00006 -0.00048 -0.00042 2.63372 R4 2.52455 -0.00053 0.00033 -0.00090 -0.00057 2.52398 R5 2.04638 -0.00047 -0.00008 -0.00114 -0.00122 2.04517 R6 2.81966 -0.00043 -0.00091 -0.00110 -0.00201 2.81765 R7 2.04638 -0.00047 -0.00008 -0.00114 -0.00122 2.04517 R8 2.26283 0.00037 0.00043 0.00027 0.00071 2.26354 R9 2.63414 -0.00022 0.00006 -0.00048 -0.00042 2.63372 A1 2.26493 -0.00010 -0.00029 -0.00038 -0.00068 2.26425 A2 1.87587 0.00035 0.00000 0.00170 0.00170 1.87757 A3 2.14239 -0.00025 0.00029 -0.00131 -0.00102 2.14136 A4 1.88767 -0.00007 0.00004 -0.00052 -0.00048 1.88719 A5 2.13038 0.00001 -0.00029 0.00017 -0.00012 2.13025 A6 2.26513 0.00006 0.00025 0.00036 0.00061 2.26574 A7 1.88767 -0.00007 0.00004 -0.00052 -0.00048 1.88719 A8 2.26513 0.00006 0.00025 0.00036 0.00061 2.26574 A9 2.13038 0.00001 -0.00029 0.00017 -0.00012 2.13025 A10 2.26493 -0.00010 -0.00029 -0.00038 -0.00068 2.26425 A11 1.87587 0.00035 0.00000 0.00170 0.00170 1.87757 A12 2.14239 -0.00025 0.00029 -0.00131 -0.00102 2.14136 A13 1.89769 -0.00055 -0.00008 -0.00235 -0.00243 1.89526 D1 -3.14128 -0.00002 0.00004 -0.00172 -0.00168 3.14023 D2 0.00030 -0.00001 0.00004 -0.00163 -0.00160 -0.00130 D3 -0.00019 0.00001 -0.00002 0.00101 0.00099 0.00080 D4 3.14139 0.00001 -0.00002 0.00109 0.00107 -3.14073 D5 0.00030 -0.00002 0.00004 -0.00164 -0.00161 -0.00130 D6 3.14144 0.00001 -0.00002 0.00085 0.00083 -3.14092 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14158 0.00000 0.00000 0.00009 0.00009 -3.14152 D9 -3.14158 0.00000 0.00000 -0.00009 -0.00009 3.14152 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14128 0.00002 -0.00004 0.00172 0.00168 -3.14023 D12 0.00019 -0.00001 0.00002 -0.00101 -0.00099 -0.00080 D13 -0.00030 0.00001 -0.00004 0.00163 0.00160 0.00130 D14 -3.14139 -0.00001 0.00002 -0.00109 -0.00107 3.14073 D15 -0.00030 0.00002 -0.00004 0.00164 0.00161 0.00130 D16 -3.14144 -0.00001 0.00002 -0.00085 -0.00083 3.14092 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.002207 0.001800 NO RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-3.716444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000627 -0.160621 1.131739 2 6 0 -0.000130 1.256405 0.667815 3 6 0 -0.000130 1.256405 -0.667815 4 6 0 -0.000627 -0.160621 -1.131739 5 1 0 0.000223 2.087673 1.360831 6 1 0 0.000223 2.087673 -1.360831 7 8 0 0.000473 -0.601644 2.245405 8 8 0 0.000473 -0.601644 -2.245405 9 8 0 0.000150 -0.973998 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491036 0.000000 3 C 2.290493 1.335631 0.000000 4 C 2.263478 2.290493 1.491036 0.000000 5 H 2.259936 1.082256 2.192353 3.356744 0.000000 6 H 3.356744 2.192353 1.082256 2.259936 2.721662 7 O 1.197812 2.437445 3.455315 3.405819 2.831060 8 O 3.405819 3.455315 2.437445 1.197812 4.498596 9 O 1.393706 2.328235 2.328235 1.393706 3.350476 6 7 8 9 6 H 0.000000 7 O 4.498596 0.000000 8 O 2.831060 4.490810 0.000000 9 O 3.350476 2.276069 2.276069 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 0.001026 0.158748 1.131739 2 6 0 -0.003006 -1.258272 0.667815 3 6 0 -0.003006 -1.258272 -0.667815 4 6 0 0.001026 0.158748 -1.131739 5 1 0 -0.005433 -2.089537 1.360831 6 1 0 -0.005433 -2.089537 -1.360831 7 8 0 0.001026 0.599773 2.245405 8 8 0 0.001026 0.599773 -2.245405 9 8 0 0.002278 0.972125 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8430751 2.4477839 1.8028872 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3694908791 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= 109 RedAO= T EigKep= 8.26D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_DFT_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001455 Ang= 0.17 deg. 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') (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") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289544196 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0088 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 0.000252442 -0.000151171 0.000171666 2 6 -0.000079808 0.000044914 -0.000051362 3 6 -0.000079808 0.000044914 0.000051362 4 6 0.000252442 -0.000151171 -0.000171666 5 1 0.000002387 -0.000025943 0.000000263 6 1 0.000002387 -0.000025943 -0.000000263 7 8 -0.000090807 0.000035184 -0.000008448 8 8 -0.000090807 0.000035184 0.000008448 9 8 -0.000168427 0.000194031 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252442 RMS 0.000112321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143688 RMS 0.000054368 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.69D-06 DEPred=-3.72D-06 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-03 DXNew= 5.0454D-01 2.1251D-02 Trust test= 7.23D-01 RLast= 7.08D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01086 0.01156 0.01454 0.01792 0.02021 Eigenvalues --- 0.02478 0.15448 0.16000 0.22732 0.22996 Eigenvalues --- 0.25000 0.26856 0.31079 0.33630 0.37888 Eigenvalues --- 0.38339 0.44453 0.45941 0.61008 0.98997 Eigenvalues --- 1.12149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.22659503D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78260 0.21740 Iteration 1 RMS(Cart)= 0.00130137 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 ClnCor: largest displacement from symmetrization is 7.63D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81765 0.00004 0.00044 -0.00089 -0.00045 2.81720 R2 2.26354 -0.00002 -0.00015 0.00035 0.00020 2.26373 R3 2.63372 0.00001 0.00009 -0.00018 -0.00009 2.63364 R4 2.52398 0.00003 0.00012 -0.00021 -0.00009 2.52389 R5 2.04517 -0.00002 0.00026 -0.00061 -0.00034 2.04483 R6 2.81765 0.00004 0.00044 -0.00089 -0.00045 2.81720 R7 2.04517 -0.00002 0.00026 -0.00061 -0.00034 2.04483 R8 2.26354 -0.00002 -0.00015 0.00035 0.00020 2.26373 R9 2.63372 0.00001 0.00009 -0.00018 -0.00009 2.63364 A1 2.26425 0.00002 0.00015 -0.00027 -0.00013 2.26412 A2 1.87757 -0.00011 -0.00037 0.00051 0.00013 1.87769 A3 2.14136 0.00009 0.00022 -0.00022 -0.00001 2.14136 A4 1.88719 0.00003 0.00010 -0.00013 -0.00002 1.88717 A5 2.13025 -0.00003 0.00003 -0.00021 -0.00018 2.13007 A6 2.26574 0.00000 -0.00013 0.00033 0.00020 2.26594 A7 1.88719 0.00003 0.00010 -0.00013 -0.00002 1.88717 A8 2.26574 0.00000 -0.00013 0.00033 0.00020 2.26594 A9 2.13025 -0.00003 0.00003 -0.00021 -0.00018 2.13007 A10 2.26425 0.00002 0.00015 -0.00027 -0.00013 2.26412 A11 1.87757 -0.00011 -0.00037 0.00051 0.00013 1.87769 A12 2.14136 0.00009 0.00022 -0.00022 -0.00001 2.14136 A13 1.89526 0.00014 0.00053 -0.00075 -0.00022 1.89504 D1 3.14023 0.00007 0.00037 0.00448 0.00484 -3.13811 D2 -0.00130 0.00006 0.00035 0.00426 0.00461 0.00331 D3 0.00080 -0.00005 -0.00021 -0.00264 -0.00285 -0.00205 D4 -3.14073 -0.00005 -0.00023 -0.00286 -0.00309 3.13937 D5 -0.00130 0.00008 0.00035 0.00429 0.00464 0.00334 D6 -3.14092 -0.00003 -0.00018 -0.00221 -0.00239 3.13987 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14152 -0.00001 -0.00002 -0.00024 -0.00026 3.14140 D9 3.14152 0.00001 0.00002 0.00024 0.00026 -3.14140 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.14023 -0.00007 -0.00037 -0.00448 -0.00484 3.13811 D12 -0.00080 0.00005 0.00021 0.00264 0.00285 0.00205 D13 0.00130 -0.00006 -0.00035 -0.00426 -0.00461 -0.00331 D14 3.14073 0.00005 0.00023 0.00286 0.00309 -3.13937 D15 0.00130 -0.00008 -0.00035 -0.00429 -0.00464 -0.00334 D16 3.14092 0.00003 0.00018 0.00221 0.00239 -3.13987 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004211 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-1.318471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001601 -0.160469 1.131612 2 6 0 0.000362 1.256337 0.667793 3 6 0 0.000362 1.256337 -0.667793 4 6 0 0.001601 -0.160469 -1.131612 5 1 0 -0.000521 2.087326 1.360861 6 1 0 -0.000521 2.087326 -1.360861 7 8 0 -0.001222 -0.601409 2.245419 8 8 0 -0.001222 -0.601409 -2.245419 9 8 0 -0.000411 -0.973943 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490796 0.000000 3 C 2.290240 1.335585 0.000000 4 C 2.263224 2.290240 1.490796 0.000000 5 H 2.259456 1.082075 2.192254 3.356339 0.000000 6 H 3.356339 2.192254 1.082075 2.259456 2.721721 7 O 1.197916 2.437238 3.455145 3.405697 2.830502 8 O 3.405697 3.455145 2.437238 1.197916 4.498283 9 O 1.393661 2.328111 2.328111 1.393661 3.350121 6 7 8 9 6 H 0.000000 7 O 4.498283 0.000000 8 O 2.830502 4.490838 0.000000 9 O 3.350121 2.276113 2.276113 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 -0.002624 0.158675 1.131612 2 6 0 0.007686 -1.258094 0.667793 3 6 0 0.007686 -1.258094 -0.667793 4 6 0 -0.002624 0.158675 -1.131612 5 1 0 0.013889 -2.089060 1.360861 6 1 0 0.013889 -2.089060 -1.360861 7 8 0 -0.002624 0.599624 2.245419 8 8 0 -0.002624 0.599624 -2.245419 9 8 0 -0.005819 0.972145 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8447407 2.4478476 1.8030385 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3809008920 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= 109 RedAO= T EigKep= 8.26D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_DFT_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004198 Ang= -0.48 deg. 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') (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") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289541841 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0088 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 -0.000646532 -0.000310601 0.000392137 2 6 0.000204361 0.000050719 -0.000087877 3 6 0.000204361 0.000050719 0.000087877 4 6 -0.000646532 -0.000310601 -0.000392137 5 1 -0.000006200 0.000084402 0.000068159 6 1 -0.000006200 0.000084402 -0.000068159 7 8 0.000232670 0.000079031 -0.000144007 8 8 0.000232670 0.000079031 0.000144007 9 8 0.000431401 0.000192899 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646532 RMS 0.000261745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202523 RMS 0.000115937 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= 2.35D-06 DEPred=-1.32D-06 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.34D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.01086 0.01264 0.01792 0.02018 0.02479 Eigenvalues --- 0.05335 0.12041 0.16000 0.18541 0.22732 Eigenvalues --- 0.25000 0.26047 0.31079 0.33766 0.37652 Eigenvalues --- 0.37888 0.44416 0.45940 0.61841 0.91557 Eigenvalues --- 1.12149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.63788999D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.22933 0.60629 0.16438 Iteration 1 RMS(Cart)= 0.00096062 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 ClnCor: largest displacement from symmetrization is 6.34D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81720 0.00017 0.00068 -0.00002 0.00066 2.81786 R2 2.26373 -0.00016 -0.00027 0.00001 -0.00026 2.26348 R3 2.63364 0.00005 0.00014 -0.00004 0.00009 2.63373 R4 2.52389 0.00010 0.00016 -0.00008 0.00008 2.52397 R5 2.04483 0.00011 0.00046 -0.00017 0.00029 2.04512 R6 2.81720 0.00017 0.00068 -0.00002 0.00066 2.81786 R7 2.04483 0.00011 0.00046 -0.00017 0.00029 2.04512 R8 2.26373 -0.00016 -0.00027 0.00001 -0.00026 2.26348 R9 2.63364 0.00005 0.00014 -0.00004 0.00009 2.63373 A1 2.26412 0.00004 0.00021 0.00002 0.00023 2.26435 A2 1.87769 -0.00012 -0.00038 -0.00011 -0.00048 1.87721 A3 2.14136 0.00009 0.00017 0.00009 0.00027 2.14162 A4 1.88717 0.00003 0.00010 0.00004 0.00014 1.88731 A5 2.13007 -0.00001 0.00016 -0.00011 0.00005 2.13012 A6 2.26594 -0.00002 -0.00026 0.00007 -0.00019 2.26576 A7 1.88717 0.00003 0.00010 0.00004 0.00014 1.88731 A8 2.26594 -0.00002 -0.00026 0.00007 -0.00019 2.26576 A9 2.13007 -0.00001 0.00016 -0.00011 0.00005 2.13012 A10 2.26412 0.00004 0.00021 0.00002 0.00023 2.26435 A11 1.87769 -0.00012 -0.00038 -0.00011 -0.00048 1.87721 A12 2.14136 0.00009 0.00017 0.00009 0.00027 2.14162 A13 1.89504 0.00019 0.00057 0.00013 0.00070 1.89574 D1 -3.13811 -0.00018 -0.00346 -0.00003 -0.00348 3.14159 D2 0.00331 -0.00016 -0.00329 -0.00003 -0.00331 0.00000 D3 -0.00205 0.00012 0.00203 0.00002 0.00205 0.00000 D4 3.13937 0.00014 0.00220 0.00002 0.00222 -3.14159 D5 0.00334 -0.00020 -0.00331 -0.00003 -0.00334 0.00000 D6 3.13987 0.00007 0.00171 0.00001 0.00172 -3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14140 0.00001 0.00019 0.00000 0.00019 -3.14159 D9 -3.14140 -0.00001 -0.00019 0.00000 -0.00019 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.13811 0.00018 0.00346 0.00003 0.00348 -3.14159 D12 0.00205 -0.00012 -0.00203 -0.00002 -0.00205 0.00000 D13 -0.00331 0.00016 0.00329 0.00003 0.00331 0.00000 D14 -3.13937 -0.00014 -0.00220 -0.00002 -0.00222 3.14159 D15 -0.00334 0.00020 0.00331 0.00003 0.00334 0.00000 D16 -3.13987 -0.00007 -0.00171 -0.00001 -0.00172 3.14159 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.003030 0.001800 NO RMS Displacement 0.000960 0.001200 YES Predicted change in Energy=-2.906702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 -0.160674 1.131937 2 6 0 0.000008 1.256403 0.667813 3 6 0 0.000008 1.256403 -0.667813 4 6 0 -0.000002 -0.160674 -1.131937 5 1 0 0.000014 2.087641 1.360824 6 1 0 0.000014 2.087641 -1.360824 7 8 0 -0.000003 -0.601665 2.245581 8 8 0 -0.000003 -0.601665 -2.245581 9 8 0 -0.000006 -0.973783 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491147 0.000000 3 C 2.290678 1.335626 0.000000 4 C 2.263874 2.290678 1.491147 0.000000 5 H 2.259936 1.082230 2.192333 3.356900 0.000000 6 H 3.356900 2.192333 1.082230 2.259936 2.721648 7 O 1.197780 2.437575 3.455471 3.406186 2.831107 8 O 3.406186 3.455471 2.437575 1.197780 4.498725 9 O 1.393710 2.328025 2.328025 1.393710 3.350248 6 7 8 9 6 H 0.000000 7 O 4.498725 0.000000 8 O 2.831107 4.491163 0.000000 9 O 3.350248 2.276205 2.276205 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 0.000002 0.158817 1.131937 2 6 0 -0.000005 -1.258260 0.667813 3 6 0 -0.000005 -1.258260 -0.667813 4 6 0 0.000002 0.158817 -1.131937 5 1 0 -0.000010 -2.089499 1.360824 6 1 0 -0.000010 -2.089499 -1.360824 7 8 0 0.000002 0.599808 2.245581 8 8 0 0.000002 0.599808 -2.245581 9 8 0 0.000004 0.971925 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8436130 2.4473578 1.8026932 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3622514158 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= 109 RedAO= T EigKep= 8.26D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_DFT_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003020 Ang= 0.35 deg. 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') (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") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289544695 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0088 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 0.000000463 -0.000015797 0.000001157 2 6 -0.000000143 0.000009063 -0.000014966 3 6 -0.000000143 0.000009063 0.000014966 4 6 0.000000463 -0.000015797 -0.000001157 5 1 0.000000003 -0.000001979 0.000003556 6 1 0.000000003 -0.000001979 -0.000003556 7 8 -0.000000163 0.000002877 -0.000003991 8 8 -0.000000163 0.000002877 0.000003991 9 8 -0.000000321 0.000011671 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015797 RMS 0.000007025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008600 RMS 0.000003430 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= -2.85D-06 DEPred=-2.91D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 9.77D-03 DXNew= 2.5227D-01 2.9302D-02 Trust test= 9.82D-01 RLast= 9.77D-03 DXMaxT set to 1.50D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.01086 0.01265 0.01793 0.02018 0.02478 Eigenvalues --- 0.05513 0.15629 0.16000 0.22732 0.23231 Eigenvalues --- 0.25000 0.27121 0.31080 0.34316 0.36571 Eigenvalues --- 0.37888 0.44494 0.45942 0.60078 1.00415 Eigenvalues --- 1.12149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03591 -0.00890 -0.02444 -0.00257 Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.58D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81786 0.00001 0.00001 0.00002 0.00003 2.81789 R2 2.26348 0.00000 0.00000 0.00000 -0.00001 2.26347 R3 2.63373 -0.00001 0.00000 -0.00002 -0.00002 2.63371 R4 2.52397 -0.00001 0.00000 -0.00002 -0.00002 2.52395 R5 2.04512 0.00000 0.00000 0.00000 0.00000 2.04512 R6 2.81786 0.00001 0.00001 0.00002 0.00003 2.81789 R7 2.04512 0.00000 0.00000 0.00000 0.00000 2.04512 R8 2.26348 0.00000 0.00000 0.00000 -0.00001 2.26347 R9 2.63373 -0.00001 0.00000 -0.00002 -0.00002 2.63371 A1 2.26435 0.00000 0.00000 -0.00001 0.00000 2.26435 A2 1.87721 0.00000 -0.00001 0.00001 0.00000 1.87721 A3 2.14162 0.00000 0.00001 0.00000 0.00001 2.14163 A4 1.88731 0.00000 0.00000 -0.00001 0.00000 1.88731 A5 2.13012 0.00000 0.00000 -0.00002 -0.00002 2.13010 A6 2.26576 0.00000 0.00000 0.00003 0.00003 2.26578 A7 1.88731 0.00000 0.00000 -0.00001 0.00000 1.88731 A8 2.26576 0.00000 0.00000 0.00003 0.00003 2.26578 A9 2.13012 0.00000 0.00000 -0.00002 -0.00002 2.13010 A10 2.26435 0.00000 0.00000 -0.00001 0.00000 2.26435 A11 1.87721 0.00000 -0.00001 0.00001 0.00000 1.87721 A12 2.14162 0.00000 0.00001 0.00000 0.00001 2.14163 A13 1.89574 0.00000 0.00001 0.00000 0.00001 1.89575 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.967795D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4911 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1978 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3937 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3356 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0822 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4911 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0822 -DE/DX = 0.0 ! ! R8 R(4,8) 1.1978 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3937 -DE/DX = 0.0 ! ! A1 A(2,1,7) 129.7378 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.5562 -DE/DX = 0.0 ! ! A3 A(7,1,9) 122.706 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1348 -DE/DX = 0.0 ! ! A5 A(1,2,5) 122.047 -DE/DX = 0.0 ! ! A6 A(3,2,5) 129.8183 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.1348 -DE/DX = 0.0 ! ! A8 A(2,3,6) 129.8183 -DE/DX = 0.0 ! ! A9 A(4,3,6) 122.047 -DE/DX = 0.0 ! ! A10 A(3,4,8) 129.7378 -DE/DX = 0.0 ! ! A11 A(3,4,9) 107.5562 -DE/DX = 0.0 ! ! A12 A(8,4,9) 122.706 -DE/DX = 0.0 ! ! A13 A(1,9,4) 108.6181 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -180.0001 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -0.0001 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 180.0001 -DE/DX = 0.0 ! ! D5 D(2,1,9,4) -0.0001 -DE/DX = 0.0 ! ! D6 D(7,1,9,4) -179.9999 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) 180.0 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) -180.0 -DE/DX = 0.0 ! ! D10 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,8) 180.0001 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -0.0001 -DE/DX = 0.0 ! ! D13 D(6,3,4,8) 0.0001 -DE/DX = 0.0 ! ! D14 D(6,3,4,9) -180.0001 -DE/DX = 0.0 ! ! D15 D(3,4,9,1) 0.0001 -DE/DX = 0.0 ! ! D16 D(8,4,9,1) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 -0.160674 1.131937 2 6 0 0.000008 1.256403 0.667813 3 6 0 0.000008 1.256403 -0.667813 4 6 0 -0.000002 -0.160674 -1.131937 5 1 0 0.000014 2.087641 1.360824 6 1 0 0.000014 2.087641 -1.360824 7 8 0 -0.000003 -0.601665 2.245581 8 8 0 -0.000003 -0.601665 -2.245581 9 8 0 -0.000006 -0.973783 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491147 0.000000 3 C 2.290678 1.335626 0.000000 4 C 2.263874 2.290678 1.491147 0.000000 5 H 2.259936 1.082230 2.192333 3.356900 0.000000 6 H 3.356900 2.192333 1.082230 2.259936 2.721648 7 O 1.197780 2.437575 3.455471 3.406186 2.831107 8 O 3.406186 3.455471 2.437575 1.197780 4.498725 9 O 1.393710 2.328025 2.328025 1.393710 3.350248 6 7 8 9 6 H 0.000000 7 O 4.498725 0.000000 8 O 2.831107 4.491163 0.000000 9 O 3.350248 2.276205 2.276205 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 0.000002 0.158817 1.131937 2 6 0 -0.000005 -1.258260 0.667813 3 6 0 -0.000005 -1.258260 -0.667813 4 6 0 0.000002 0.158817 -1.131937 5 1 0 -0.000010 -2.089499 1.360824 6 1 0 -0.000010 -2.089499 -1.360824 7 8 0 0.000002 0.599808 2.245581 8 8 0 0.000002 0.599808 -2.245581 9 8 0 0.000004 0.971925 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8436130 2.4473578 1.8026932 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22792 -19.18057 -19.18057 -10.35454 -10.35452 Alpha occ. eigenvalues -- -10.25824 -10.25737 -1.15252 -1.08985 -1.05186 Alpha occ. eigenvalues -- -0.85819 -0.70973 -0.64289 -0.60602 -0.52413 Alpha occ. eigenvalues -- -0.50825 -0.48822 -0.47198 -0.45194 -0.42646 Alpha occ. eigenvalues -- -0.42010 -0.34701 -0.33137 -0.32674 -0.29928 Alpha virt. eigenvalues -- -0.11713 0.02378 0.05104 0.08977 0.12216 Alpha virt. eigenvalues -- 0.14150 0.18412 0.21129 0.27819 0.29618 Alpha virt. eigenvalues -- 0.38959 0.39432 0.46757 0.48054 0.49208 Alpha virt. eigenvalues -- 0.55424 0.55905 0.58266 0.59878 0.62343 Alpha virt. eigenvalues -- 0.63886 0.64857 0.74307 0.75742 0.79810 Alpha virt. eigenvalues -- 0.80603 0.84892 0.89713 0.92559 0.95137 Alpha virt. eigenvalues -- 0.96293 0.99206 1.01925 1.02251 1.07481 Alpha virt. eigenvalues -- 1.12097 1.12772 1.29044 1.31573 1.34268 Alpha virt. eigenvalues -- 1.35574 1.41025 1.46619 1.49176 1.50485 Alpha virt. eigenvalues -- 1.59370 1.70041 1.73204 1.73932 1.76526 Alpha virt. eigenvalues -- 1.76961 1.77834 1.78250 1.79954 1.90510 Alpha virt. eigenvalues -- 1.92710 1.97068 2.03897 2.05351 2.10197 Alpha virt. eigenvalues -- 2.22312 2.24733 2.27979 2.30518 2.49426 Alpha virt. eigenvalues -- 2.50505 2.59196 2.61031 2.61890 2.66442 Alpha virt. eigenvalues -- 2.73551 2.79885 2.90844 2.95321 3.00334 Alpha virt. eigenvalues -- 3.12297 3.20111 3.93492 3.97150 4.07769 Alpha virt. eigenvalues -- 4.31384 4.33419 4.42570 4.78289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302628 0.337189 -0.028201 -0.038049 -0.027269 0.004140 2 C 0.337189 5.221356 0.464452 -0.028201 0.358005 -0.029650 3 C -0.028201 0.464452 5.221356 0.337189 -0.029650 0.358005 4 C -0.038049 -0.028201 0.337189 4.302628 0.004140 -0.027269 5 H -0.027269 0.358005 -0.029650 0.004140 0.501438 -0.001871 6 H 0.004140 -0.029650 0.358005 -0.027269 -0.001871 0.501438 7 O 0.608662 -0.069350 0.004180 -0.000110 -0.000043 -0.000037 8 O -0.000110 0.004180 -0.069350 0.608662 -0.000037 -0.000043 9 O 0.229002 -0.097190 -0.097190 0.229002 0.002361 0.002361 7 8 9 1 C 0.608662 -0.000110 0.229002 2 C -0.069350 0.004180 -0.097190 3 C 0.004180 -0.069350 -0.097190 4 C -0.000110 0.608662 0.229002 5 H -0.000043 -0.000037 0.002361 6 H -0.000037 -0.000043 0.002361 7 O 7.933999 -0.000026 -0.062873 8 O -0.000026 7.933999 -0.062873 9 O -0.062873 -0.062873 8.316889 Mulliken charges: 1 1 C 0.612009 2 C -0.160790 3 C -0.160790 4 C 0.612009 5 H 0.192926 6 H 0.192926 7 O -0.414402 8 O -0.414402 9 O -0.459487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.612009 2 C 0.032136 3 C 0.032136 4 C 0.612009 7 O -0.414402 8 O -0.414402 9 O -0.459487 Electronic spatial extent (au): = 611.7053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0716 Z= 0.0000 Tot= 4.0716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7062 YY= -35.6258 ZZ= -46.9570 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0568 YY= 4.1372 ZZ= -7.1940 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4524 ZZZ= 0.0000 XYY= -0.0001 XXY= 4.2864 XXZ= 0.0000 XZZ= 0.0000 YZZ= -11.1327 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0825 YYYY= -199.1485 ZZZZ= -547.7960 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.5432 XXZZ= -80.8959 YYZZ= -108.4870 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.743622514158D+02 E-N=-1.436268795547D+03 KE= 3.759867408489D+02 Symmetry A' KE= 2.247401356728D+02 Symmetry A" KE= 1.512466051762D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C4H2O3|KK2311|05-D ec-2013|0||# opt freq b3lyp/6-31g(d) geom=connectivity||KK_maleic_DFT_ freq||0,1|C,-0.0000019513,-0.1606742729,1.1319368492|C,0.0000080754,1. 2564025736,0.6678128099|C,0.0000080754,1.2564025736,-0.6678128099|C,-0 .0000019513,-0.1606742729,-1.1319368492|H,0.0000140591,2.0876413733,1. 3608238219|H,0.0000140591,2.0876413733,-1.3608238219|O,-0.0000028535,- 0.6016652108,2.2455813955|O,-0.0000028535,-0.6016652108,-2.2455813955| O,-0.0000056608,-0.9737829263,0.||Version=EM64W-G09RevD.01|State=1-A'| HF=-379.2895447|RMSD=3.452e-009|RMSF=7.025e-006|Dipole=0.0000078,1.601 8941,0.|Quadrupole=2.2726394,3.0759278,-5.3485671,0.0000097,0.,0.|PG=C S [SG(O1),X(C4H2O2)]||@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 15:06:59 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_DFT_freq.chk" ------------------ KK_maleic_DFT_freq ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0000019513,-0.1606742729,1.1319368492 C,0,0.0000080754,1.2564025736,0.6678128099 C,0,0.0000080754,1.2564025736,-0.6678128099 C,0,-0.0000019513,-0.1606742729,-1.1319368492 H,0,0.0000140591,2.0876413733,1.3608238219 H,0,0.0000140591,2.0876413733,-1.3608238219 O,0,-0.0000028535,-0.6016652108,2.2455813955 O,0,-0.0000028535,-0.6016652108,-2.2455813955 O,0,-0.0000056608,-0.9737829263,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4911 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1978 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3937 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3356 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0822 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4911 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0822 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.1978 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3937 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 129.7378 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 107.5562 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 122.706 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.1348 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 122.047 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 129.8183 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.1348 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 129.8183 calculate D2E/DX2 analytically ! ! A9 A(4,3,6) 122.047 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 129.7378 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 107.5562 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 122.706 calculate D2E/DX2 analytically ! ! A13 A(1,9,4) 108.6181 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) -179.9999 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,4) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(7,1,9,4) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,6) -180.0 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,8) -179.9999 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -0.0001 calculate D2E/DX2 analytically ! ! D13 D(6,3,4,8) 0.0001 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,9) 179.9999 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,1) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(8,4,9,1) 179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 -0.160674 1.131937 2 6 0 0.000008 1.256403 0.667813 3 6 0 0.000008 1.256403 -0.667813 4 6 0 -0.000002 -0.160674 -1.131937 5 1 0 0.000014 2.087641 1.360824 6 1 0 0.000014 2.087641 -1.360824 7 8 0 -0.000003 -0.601665 2.245581 8 8 0 -0.000003 -0.601665 -2.245581 9 8 0 -0.000006 -0.973783 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491147 0.000000 3 C 2.290678 1.335626 0.000000 4 C 2.263874 2.290678 1.491147 0.000000 5 H 2.259936 1.082230 2.192333 3.356900 0.000000 6 H 3.356900 2.192333 1.082230 2.259936 2.721648 7 O 1.197780 2.437575 3.455471 3.406186 2.831107 8 O 3.406186 3.455471 2.437575 1.197780 4.498725 9 O 1.393710 2.328025 2.328025 1.393710 3.350248 6 7 8 9 6 H 0.000000 7 O 4.498725 0.000000 8 O 2.831107 4.491163 0.000000 9 O 3.350248 2.276205 2.276205 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 0.000002 0.158817 1.131937 2 6 0 -0.000005 -1.258260 0.667813 3 6 0 -0.000005 -1.258260 -0.667813 4 6 0 0.000002 0.158817 -1.131937 5 1 0 -0.000010 -2.089499 1.360824 6 1 0 -0.000010 -2.089499 -1.360824 7 8 0 0.000002 0.599808 2.245581 8 8 0 0.000002 0.599808 -2.245581 9 8 0 0.000004 0.971925 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8436130 2.4473578 1.8026932 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3622514158 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= 109 RedAO= T EigKep= 8.26D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_DFT_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289544695 A.U. after 1 cycles NFock= 1 Conv=0.88D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=26978725. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.17D-14 5.56D-09 XBig12= 1.20D+02 9.39D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.17D-14 5.56D-09 XBig12= 2.66D+01 1.19D+00. 18 vectors produced by pass 2 Test12= 1.17D-14 5.56D-09 XBig12= 8.54D-01 1.95D-01. 18 vectors produced by pass 3 Test12= 1.17D-14 5.56D-09 XBig12= 1.73D-02 4.12D-02. 18 vectors produced by pass 4 Test12= 1.17D-14 5.56D-09 XBig12= 1.35D-04 2.59D-03. 18 vectors produced by pass 5 Test12= 1.17D-14 5.56D-09 XBig12= 2.70D-07 1.13D-04. 10 vectors produced by pass 6 Test12= 1.17D-14 5.56D-09 XBig12= 3.09D-10 3.66D-06. 5 vectors produced by pass 7 Test12= 1.17D-14 5.56D-09 XBig12= 4.09D-13 1.23D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 123 with 18 vectors. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22792 -19.18057 -19.18057 -10.35454 -10.35452 Alpha occ. eigenvalues -- -10.25824 -10.25737 -1.15252 -1.08985 -1.05186 Alpha occ. eigenvalues -- -0.85819 -0.70973 -0.64289 -0.60602 -0.52413 Alpha occ. eigenvalues -- -0.50825 -0.48822 -0.47198 -0.45194 -0.42646 Alpha occ. eigenvalues -- -0.42010 -0.34701 -0.33137 -0.32674 -0.29928 Alpha virt. eigenvalues -- -0.11713 0.02378 0.05104 0.08977 0.12216 Alpha virt. eigenvalues -- 0.14150 0.18412 0.21129 0.27819 0.29618 Alpha virt. eigenvalues -- 0.38959 0.39432 0.46757 0.48054 0.49208 Alpha virt. eigenvalues -- 0.55424 0.55905 0.58266 0.59878 0.62343 Alpha virt. eigenvalues -- 0.63886 0.64857 0.74307 0.75742 0.79810 Alpha virt. eigenvalues -- 0.80603 0.84892 0.89713 0.92559 0.95137 Alpha virt. eigenvalues -- 0.96293 0.99206 1.01925 1.02251 1.07481 Alpha virt. eigenvalues -- 1.12097 1.12772 1.29044 1.31573 1.34268 Alpha virt. eigenvalues -- 1.35574 1.41025 1.46619 1.49176 1.50485 Alpha virt. eigenvalues -- 1.59370 1.70041 1.73204 1.73932 1.76526 Alpha virt. eigenvalues -- 1.76961 1.77834 1.78250 1.79954 1.90510 Alpha virt. eigenvalues -- 1.92710 1.97068 2.03897 2.05351 2.10197 Alpha virt. eigenvalues -- 2.22312 2.24733 2.27979 2.30518 2.49426 Alpha virt. eigenvalues -- 2.50505 2.59196 2.61031 2.61890 2.66442 Alpha virt. eigenvalues -- 2.73551 2.79885 2.90844 2.95321 3.00334 Alpha virt. eigenvalues -- 3.12297 3.20111 3.93492 3.97150 4.07769 Alpha virt. eigenvalues -- 4.31384 4.33419 4.42570 4.78289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302628 0.337189 -0.028201 -0.038049 -0.027269 0.004140 2 C 0.337189 5.221356 0.464451 -0.028201 0.358005 -0.029650 3 C -0.028201 0.464451 5.221356 0.337189 -0.029650 0.358005 4 C -0.038049 -0.028201 0.337189 4.302628 0.004140 -0.027269 5 H -0.027269 0.358005 -0.029650 0.004140 0.501438 -0.001871 6 H 0.004140 -0.029650 0.358005 -0.027269 -0.001871 0.501438 7 O 0.608662 -0.069350 0.004180 -0.000110 -0.000043 -0.000037 8 O -0.000110 0.004180 -0.069350 0.608662 -0.000037 -0.000043 9 O 0.229002 -0.097190 -0.097190 0.229002 0.002361 0.002361 7 8 9 1 C 0.608662 -0.000110 0.229002 2 C -0.069350 0.004180 -0.097190 3 C 0.004180 -0.069350 -0.097190 4 C -0.000110 0.608662 0.229002 5 H -0.000043 -0.000037 0.002361 6 H -0.000037 -0.000043 0.002361 7 O 7.933999 -0.000026 -0.062873 8 O -0.000026 7.933999 -0.062873 9 O -0.062873 -0.062873 8.316889 Mulliken charges: 1 1 C 0.612009 2 C -0.160790 3 C -0.160790 4 C 0.612009 5 H 0.192926 6 H 0.192926 7 O -0.414402 8 O -0.414402 9 O -0.459487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.612009 2 C 0.032136 3 C 0.032136 4 C 0.612009 7 O -0.414402 8 O -0.414402 9 O -0.459487 APT charges: 1 1 C 1.035274 2 C -0.085756 3 C -0.085756 4 C 1.035274 5 H 0.086426 6 H 0.086426 7 O -0.643770 8 O -0.643770 9 O -0.784349 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.035274 2 C 0.000670 3 C 0.000670 4 C 1.035274 7 O -0.643770 8 O -0.643770 9 O -0.784349 Electronic spatial extent (au): = 611.7053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0716 Z= 0.0000 Tot= 4.0716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7062 YY= -35.6258 ZZ= -46.9570 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0568 YY= 4.1372 ZZ= -7.1940 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4524 ZZZ= 0.0000 XYY= -0.0001 XXY= 4.2864 XXZ= 0.0000 XZZ= 0.0000 YZZ= -11.1327 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0825 YYYY= -199.1485 ZZZZ= -547.7960 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.5432 XXZZ= -80.8959 YYZZ= -108.4870 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.743622514158D+02 E-N=-1.436268794419D+03 KE= 3.759867403913D+02 Symmetry A' KE= 2.247401354188D+02 Symmetry A" KE= 1.512466049724D+02 Exact polarizability: 19.918 0.000 41.291 0.000 0.000 71.238 Approx polarizability: 29.984 0.000 59.988 0.000 0.000 142.017 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.9378 -7.0250 0.0008 0.0009 0.0009 11.4758 Low frequencies --- 167.8375 263.9579 400.3617 Diagonal vibrational polarizability: 5.4829471 5.5885142 11.2464513 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 167.8374 263.9579 400.3617 Red. masses -- 15.3947 4.1725 12.9171 Frc consts -- 0.2555 0.1713 1.2199 IR Inten -- 3.0237 0.0000 10.6142 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.13 0.00 0.00 0.00 -0.13 -0.02 2 6 0.08 0.00 0.00 0.32 0.00 0.00 0.00 -0.24 0.02 3 6 0.08 0.00 0.00 -0.32 0.00 0.00 0.00 -0.24 -0.02 4 6 0.11 0.00 0.00 -0.13 0.00 0.00 0.00 -0.13 0.02 5 1 -0.12 0.00 0.00 0.60 0.00 0.00 0.00 -0.29 -0.04 6 1 -0.12 0.00 0.00 -0.60 0.00 0.00 0.00 -0.29 0.04 7 8 -0.48 0.00 0.00 -0.14 0.00 0.00 0.00 0.47 -0.25 8 8 -0.48 0.00 0.00 0.14 0.00 0.00 0.00 0.47 0.25 9 8 0.69 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 0.00 4 5 6 A" A' A' Frequencies -- 558.2736 636.3637 639.7853 Red. masses -- 4.7680 10.6701 2.5033 Frc consts -- 0.8755 2.5458 0.6037 IR Inten -- 2.3574 0.5121 0.7816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.13 0.00 -0.02 0.38 0.22 0.00 0.00 2 6 0.00 0.17 0.15 0.00 0.03 0.03 0.01 0.00 0.00 3 6 0.00 -0.17 0.15 0.00 0.03 -0.03 0.01 0.00 0.00 4 6 0.00 -0.13 -0.13 0.00 -0.02 -0.38 0.22 0.00 0.00 5 1 0.00 0.40 0.43 0.00 -0.24 -0.28 -0.66 0.00 0.00 6 1 0.00 -0.40 0.43 0.00 -0.24 0.28 -0.66 0.00 0.00 7 8 0.00 -0.23 0.02 0.00 0.13 0.40 -0.06 0.00 0.00 8 8 0.00 0.23 0.02 0.00 0.13 -0.40 -0.06 0.00 0.00 9 8 0.00 0.00 -0.14 0.00 -0.25 0.00 -0.15 0.00 0.00 7 8 9 A" A" A' Frequencies -- 702.9658 762.0618 853.5287 Red. masses -- 8.8093 8.2986 1.8577 Frc consts -- 2.5648 2.8395 0.7974 IR Inten -- 34.8423 0.0000 68.8380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.33 -0.03 0.51 0.00 0.00 -0.14 0.00 0.00 2 6 0.00 -0.22 0.35 -0.21 0.00 0.00 0.12 0.00 0.00 3 6 0.00 0.22 0.35 0.21 0.00 0.00 0.12 0.00 0.00 4 6 0.00 0.33 -0.03 -0.51 0.00 0.00 -0.14 0.00 0.00 5 1 0.00 -0.25 0.32 -0.42 0.00 0.00 -0.68 0.00 0.00 6 1 0.00 0.25 0.32 0.42 0.00 0.00 -0.68 0.00 0.00 7 8 0.00 -0.06 -0.21 -0.13 0.00 0.00 0.03 0.00 0.00 8 8 0.00 0.06 -0.21 0.13 0.00 0.00 0.03 0.00 0.00 9 8 0.00 0.00 -0.10 0.00 0.00 0.00 0.05 0.00 0.00 10 11 12 A' A" A" Frequencies -- 876.9739 911.3450 977.5480 Red. masses -- 9.4423 9.0591 1.2858 Frc consts -- 4.2786 4.4330 0.7239 IR Inten -- 6.0753 112.9106 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.07 0.00 0.01 0.18 0.00 0.00 0.00 2 6 0.00 0.44 -0.01 0.00 -0.12 -0.01 -0.11 0.00 0.00 3 6 0.00 0.44 0.01 0.00 0.12 -0.01 0.11 0.00 0.00 4 6 0.00 -0.07 0.07 0.00 -0.01 0.18 0.00 0.00 0.00 5 1 0.00 0.39 -0.12 0.00 -0.36 -0.29 0.70 0.00 0.00 6 1 0.00 0.39 0.12 0.00 0.36 -0.29 -0.70 0.00 0.00 7 8 0.00 -0.07 -0.10 0.00 -0.01 0.20 0.00 0.00 0.00 8 8 0.00 -0.07 0.10 0.00 0.01 0.20 0.00 0.00 0.00 9 8 0.00 -0.48 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 13 14 15 A" A' A' Frequencies -- 1065.4394 1086.0452 1277.7823 Red. masses -- 3.2567 1.1620 6.9499 Frc consts -- 2.1781 0.8075 6.6856 IR Inten -- 48.2121 22.2623 158.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 -0.11 0.00 0.03 -0.01 0.00 0.41 -0.16 2 6 0.00 -0.17 0.09 0.00 -0.04 0.04 0.00 -0.13 -0.04 3 6 0.00 0.17 0.09 0.00 -0.04 -0.04 0.00 -0.13 0.04 4 6 0.00 -0.22 -0.11 0.00 0.03 0.01 0.00 0.41 0.16 5 1 0.00 -0.54 -0.33 0.00 0.40 0.58 0.00 -0.37 -0.32 6 1 0.00 0.54 -0.33 0.00 0.40 -0.58 0.00 -0.37 0.32 7 8 0.00 -0.03 0.01 0.00 0.00 0.03 0.00 -0.06 0.05 8 8 0.00 0.03 0.01 0.00 0.00 -0.03 0.00 -0.06 -0.05 9 8 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 -0.26 0.00 16 17 18 A" A' A" Frequencies -- 1341.6358 1665.9542 1867.0270 Red. masses -- 1.7673 6.6299 12.8611 Frc consts -- 1.8743 10.8414 26.4137 IR Inten -- 2.5815 2.9123 557.6365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.03 0.00 0.00 0.27 0.51 2 6 0.00 0.16 0.07 0.00 0.04 0.50 0.00 -0.03 -0.05 3 6 0.00 -0.16 0.07 0.00 0.04 -0.50 0.00 0.03 -0.05 4 6 0.00 0.04 0.02 0.00 0.03 0.00 0.00 -0.27 0.51 5 1 0.00 -0.36 -0.58 0.00 -0.49 -0.01 0.00 0.07 0.10 6 1 0.00 0.36 -0.58 0.00 -0.49 0.01 0.00 -0.07 0.10 7 8 0.00 -0.01 -0.03 0.00 -0.03 -0.03 0.00 -0.15 -0.35 8 8 0.00 0.01 -0.03 0.00 -0.03 0.03 0.00 0.15 -0.35 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 20 21 A' A" A' Frequencies -- 1928.9136 3264.1006 3283.8843 Red. masses -- 12.6089 1.0895 1.1088 Frc consts -- 27.6410 6.8391 7.0447 IR Inten -- 56.7638 0.1182 0.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.54 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 -0.04 0.00 -0.05 0.04 0.00 -0.05 0.05 3 6 0.00 -0.03 0.04 0.00 0.05 0.04 0.00 -0.05 -0.05 4 6 0.00 0.23 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.07 0.12 0.00 0.54 -0.45 0.00 0.54 -0.45 6 1 0.00 0.07 -0.12 0.00 -0.54 -0.45 0.00 0.54 0.45 7 8 0.00 -0.14 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.14 0.33 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.71176 737.424331001.13609 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32844 0.11745 0.08652 Rotational constants (GHZ): 6.84361 2.44736 1.80269 Zero-point vibrational energy 146732.7 (Joules/Mol) 35.06995 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 241.48 379.78 576.03 803.23 915.58 (Kelvin) 920.51 1011.41 1096.44 1228.04 1261.77 1311.22 1406.47 1532.93 1562.57 1838.44 1930.31 2396.93 2686.23 2775.27 4696.31 4724.77 Zero-point correction= 0.055888 (Hartree/Particle) Thermal correction to Energy= 0.061071 Thermal correction to Enthalpy= 0.062016 Thermal correction to Gibbs Free Energy= 0.026815 Sum of electronic and zero-point Energies= -379.233657 Sum of electronic and thermal Energies= -379.228473 Sum of electronic and thermal Enthalpies= -379.227529 Sum of electronic and thermal Free Energies= -379.262730 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.323 18.571 74.087 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.768 Vibrational 36.545 12.609 7.661 Vibration 1 0.625 1.882 2.460 Vibration 2 0.671 1.739 1.635 Vibration 3 0.766 1.469 0.961 Vibration 4 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.463673D-12 -12.333788 -28.399596 Total V=0 0.235847D+14 13.372631 30.791621 Vib (Bot) 0.769837D-25 -25.113601 -57.826204 Vib (Bot) 1 0.120156D+01 0.079747 0.183624 Vib (Bot) 2 0.734402D+00 -0.134066 -0.308698 Vib (Bot) 3 0.445071D+00 -0.351571 -0.809523 Vib (Bot) 4 0.278866D+00 -0.554604 -1.277023 Vib (V=0) 0.391578D+01 0.592818 1.365013 Vib (V=0) 1 0.180144D+01 0.255621 0.588589 Vib (V=0) 2 0.138845D+01 0.142531 0.328189 Vib (V=0) 3 0.116939D+01 0.067961 0.156485 Vib (V=0) 4 0.107251D+01 0.030401 0.070001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.157949D+06 5.198516 11.970026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000465 -0.000015805 0.000001172 2 6 -0.000000146 0.000009055 -0.000014970 3 6 -0.000000146 0.000009055 0.000014970 4 6 0.000000465 -0.000015805 -0.000001172 5 1 0.000000004 -0.000001976 0.000003558 6 1 0.000000004 -0.000001976 -0.000003558 7 8 -0.000000165 0.000002885 -0.000004008 8 8 -0.000000165 0.000002885 0.000004008 9 8 -0.000000316 0.000011681 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015805 RMS 0.000007028 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008602 RMS 0.000003431 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01255 0.01285 0.01738 0.01993 0.05506 Eigenvalues --- 0.05931 0.09194 0.10201 0.13138 0.21006 Eigenvalues --- 0.21827 0.23562 0.24838 0.30048 0.31203 Eigenvalues --- 0.34345 0.37708 0.37781 0.59044 0.93220 Eigenvalues --- 0.94349 Angle between quadratic step and forces= 34.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.25D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81786 0.00001 0.00000 0.00004 0.00004 2.81789 R2 2.26348 0.00000 0.00000 -0.00001 -0.00001 2.26347 R3 2.63373 -0.00001 0.00000 -0.00003 -0.00003 2.63370 R4 2.52397 -0.00001 0.00000 -0.00002 -0.00002 2.52395 R5 2.04512 0.00000 0.00000 0.00000 0.00000 2.04512 R6 2.81786 0.00001 0.00000 0.00004 0.00004 2.81789 R7 2.04512 0.00000 0.00000 0.00000 0.00000 2.04512 R8 2.26348 0.00000 0.00000 -0.00001 -0.00001 2.26347 R9 2.63373 -0.00001 0.00000 -0.00003 -0.00003 2.63370 A1 2.26435 0.00000 0.00000 -0.00001 -0.00001 2.26434 A2 1.87721 0.00000 0.00000 0.00000 0.00000 1.87721 A3 2.14162 0.00000 0.00000 0.00001 0.00001 2.14164 A4 1.88731 0.00000 0.00000 -0.00001 -0.00001 1.88730 A5 2.13012 0.00000 0.00000 -0.00005 -0.00005 2.13008 A6 2.26576 0.00000 0.00000 0.00005 0.00005 2.26581 A7 1.88731 0.00000 0.00000 -0.00001 -0.00001 1.88730 A8 2.26576 0.00000 0.00000 0.00005 0.00005 2.26581 A9 2.13012 0.00000 0.00000 -0.00005 -0.00005 2.13008 A10 2.26435 0.00000 0.00000 -0.00001 -0.00001 2.26434 A11 1.87721 0.00000 0.00000 0.00000 0.00000 1.87721 A12 2.14162 0.00000 0.00000 0.00001 0.00001 2.14164 A13 1.89574 0.00000 0.00000 0.00001 0.00001 1.89576 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-1.077558D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4911 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1978 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3937 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3356 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0822 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4911 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0822 -DE/DX = 0.0 ! ! R8 R(4,8) 1.1978 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3937 -DE/DX = 0.0 ! ! A1 A(2,1,7) 129.7378 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.5562 -DE/DX = 0.0 ! ! A3 A(7,1,9) 122.706 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1348 -DE/DX = 0.0 ! ! A5 A(1,2,5) 122.047 -DE/DX = 0.0 ! ! A6 A(3,2,5) 129.8183 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.1348 -DE/DX = 0.0 ! ! A8 A(2,3,6) 129.8183 -DE/DX = 0.0 ! ! A9 A(4,3,6) 122.047 -DE/DX = 0.0 ! ! A10 A(3,4,8) 129.7378 -DE/DX = 0.0 ! ! A11 A(3,4,9) 107.5562 -DE/DX = 0.0 ! ! A12 A(8,4,9) 122.706 -DE/DX = 0.0 ! ! A13 A(1,9,4) 108.6181 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.9999 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -0.0001 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 180.0001 -DE/DX = 0.0 ! ! D5 D(2,1,9,4) -0.0001 -DE/DX = 0.0 ! ! D6 D(7,1,9,4) -179.9999 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) 180.0 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) -180.0 -DE/DX = 0.0 ! ! D10 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,8) -179.9999 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -0.0001 -DE/DX = 0.0 ! ! D13 D(6,3,4,8) 0.0001 -DE/DX = 0.0 ! ! D14 D(6,3,4,9) -180.0001 -DE/DX = 0.0 ! ! D15 D(3,4,9,1) 0.0001 -DE/DX = 0.0 ! ! D16 D(8,4,9,1) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C4H2O3|KK2311|05-D ec-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||KK_maleic_DFT_freq||0,1|C,-0.0000019513,-0.1606742729,1.131 9368492|C,0.0000080754,1.2564025736,0.6678128099|C,0.0000080754,1.2564 025736,-0.6678128099|C,-0.0000019513,-0.1606742729,-1.1319368492|H,0.0 000140591,2.0876413733,1.3608238219|H,0.0000140591,2.0876413733,-1.360 8238219|O,-0.0000028535,-0.6016652108,2.2455813955|O,-0.0000028535,-0. 6016652108,-2.2455813955|O,-0.0000056608,-0.9737829263,0.||Version=EM6 4W-G09RevD.01|State=1-A'|HF=-379.2895447|RMSD=8.837e-010|RMSF=7.028e-0 06|ZeroPoint=0.0558875|Thermal=0.0610715|Dipole=0.0000078,1.601894,0.| DipoleDeriv=0.3850582,0.0000039,-0.0000017,0.0000041,1.0175585,-0.1503 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00009,0.01995756,-0.00554425,0.00000016,0.03846401,-0.08229906,-0.0000 0002,-0.00202347,0.00280106,0.00000002,0.00202347,0.00280106,-0.000000 19,-0.02195755,-0.10285823,0.00000019,0.02195756,-0.10285823,0.,0.,0.3 7580094||-0.00000046,0.00001581,-0.00000117,0.00000015,-0.00000906,0.0 0001497,0.00000015,-0.00000906,-0.00001497,-0.00000046,0.00001581,0.00 000117,0.,0.00000198,-0.00000356,0.,0.00000198,0.00000356,0.00000016,- 0.00000288,0.00000401,0.00000016,-0.00000288,-0.00000401,0.00000032,-0 .00001168,0.|||@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 15:07:30 2013.