Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7216. 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_HF_frreq.chk Default route: MaxDisk=10GB ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- KK_maleic_HF_freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00009 -0.12371 1.13648 C 0.00032 1.30067 0.67432 C 0.00032 1.30067 -0.67432 C -0.00009 -0.12371 -1.13648 H 0.00116 2.13129 1.38092 H 0.00116 2.13129 -1.38092 O -0.00009 -0.67063 2.22313 O -0.00009 -0.67063 -2.22313 O -0.00046 -0.957 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 estimate D2E/DX2 ! ! R2 R(1,7) 1.2165 estimate D2E/DX2 ! ! R3 R(1,9) 1.4092 estimate D2E/DX2 ! ! R4 R(2,3) 1.3486 estimate D2E/DX2 ! ! R5 R(2,5) 1.0905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4975 estimate D2E/DX2 ! ! R7 R(3,6) 1.0905 estimate D2E/DX2 ! ! R8 R(4,8) 1.2165 estimate D2E/DX2 ! ! R9 R(4,9) 1.4092 estimate D2E/DX2 ! ! A1 A(2,1,7) 134.6932 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.2733 estimate D2E/DX2 ! ! A3 A(7,1,9) 117.0335 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9764 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.6363 estimate D2E/DX2 ! ! A6 A(3,2,5) 130.3873 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.9764 estimate D2E/DX2 ! ! A8 A(2,3,6) 130.3873 estimate D2E/DX2 ! ! A9 A(4,3,6) 121.6363 estimate D2E/DX2 ! ! A10 A(3,4,8) 134.6932 estimate D2E/DX2 ! ! A11 A(3,4,9) 108.2733 estimate D2E/DX2 ! ! A12 A(8,4,9) 117.0335 estimate D2E/DX2 ! ! A13 A(1,9,4) 107.5007 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.9897 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 0.0271 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -0.0061 estimate D2E/DX2 ! ! D4 D(9,1,2,5) -179.9687 estimate D2E/DX2 ! ! D5 D(2,1,9,4) 0.0098 estimate D2E/DX2 ! ! D6 D(7,1,9,4) -179.9869 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,6) -179.9582 estimate D2E/DX2 ! ! D9 D(5,2,3,4) 179.9582 estimate D2E/DX2 ! ! D10 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,8) -179.9897 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 0.0061 estimate D2E/DX2 ! ! D13 D(6,3,4,8) -0.0271 estimate D2E/DX2 ! ! D14 D(6,3,4,9) 179.9687 estimate D2E/DX2 ! ! D15 D(3,4,9,1) -0.0098 estimate D2E/DX2 ! ! D16 D(8,4,9,1) 179.9869 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000086 -0.123709 1.136482 2 6 0 0.000317 1.300672 0.674321 3 6 0 0.000317 1.300672 -0.674321 4 6 0 -0.000086 -0.123709 -1.136482 5 1 0 0.001158 2.131293 1.380918 6 1 0 0.001158 2.131293 -1.380918 7 8 0 -0.000086 -0.670634 2.223127 8 8 0 -0.000086 -0.670634 -2.223127 9 8 0 -0.000464 -0.957002 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497483 0.000000 3 C 2.303881 1.348642 0.000000 4 C 2.272964 2.303881 1.497483 0.000000 5 H 2.268212 1.090510 2.216741 3.379695 0.000000 6 H 3.379695 2.216741 1.090510 2.268212 2.761836 7 O 1.216521 2.506960 3.504462 3.403836 2.925767 8 O 3.403836 3.504462 2.506960 1.216521 4.565078 9 O 1.409244 2.356226 2.356226 1.409244 3.382973 6 7 8 9 6 H 0.000000 7 O 4.565078 0.000000 8 O 2.925767 4.446254 0.000000 9 O 3.382973 2.241495 2.241495 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 -0.000086 -0.123709 1.136482 2 6 0 0.000317 1.300672 0.674321 3 6 0 0.000317 1.300672 -0.674321 4 6 0 -0.000086 -0.123709 -1.136482 5 1 0 0.001158 2.131293 1.380918 6 1 0 0.001158 2.131293 -1.380918 7 8 0 -0.000086 -0.670634 2.223127 8 8 0 -0.000086 -0.670634 -2.223127 9 8 0 -0.000464 -0.957002 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988178 2.4790731 1.7868137 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.1852223953 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.75D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.091930566 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.54581 -20.50463 -20.50416 -11.38238 -11.38145 Alpha occ. eigenvalues -- -11.28051 -11.28034 -1.51919 -1.44757 -1.39318 Alpha occ. eigenvalues -- -1.16665 -0.96264 -0.84970 -0.83033 -0.73276 Alpha occ. eigenvalues -- -0.69104 -0.67745 -0.66384 -0.63891 -0.60043 Alpha occ. eigenvalues -- -0.56773 -0.50306 -0.49277 -0.46266 -0.44135 Alpha virt. eigenvalues -- 0.01049 0.19585 0.23763 0.24165 0.28005 Alpha virt. eigenvalues -- 0.32804 0.34978 0.41455 0.50975 0.51745 Alpha virt. eigenvalues -- 0.63528 0.67205 0.86263 0.86713 0.95147 Alpha virt. eigenvalues -- 0.96760 0.97235 0.97463 1.03061 1.04564 Alpha virt. eigenvalues -- 1.07284 1.16075 1.23176 1.23829 1.31313 Alpha virt. eigenvalues -- 1.40419 1.51388 1.74749 1.75608 1.79247 Alpha virt. eigenvalues -- 1.88800 1.88935 1.90061 1.92596 1.98150 Alpha virt. eigenvalues -- 2.00194 2.08646 2.20738 2.47848 3.49718 Alpha virt. eigenvalues -- 3.66603 3.89064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.451123 0.122089 -0.069786 -0.093469 -0.019853 0.002093 2 C 0.122089 5.789165 0.246918 -0.069786 0.372286 -0.016950 3 C -0.069786 0.246918 5.789165 0.122089 -0.016950 0.372286 4 C -0.093469 -0.069786 0.122089 4.451123 0.002093 -0.019853 5 H -0.019853 0.372286 -0.016950 0.002093 0.343327 0.000158 6 H 0.002093 -0.016950 0.372286 -0.019853 0.000158 0.343327 7 O 0.556383 -0.069062 0.003283 -0.000985 -0.001091 -0.000001 8 O -0.000985 0.003283 -0.069062 0.556383 -0.000001 -0.001091 9 O 0.204306 -0.091588 -0.091588 0.204306 0.000916 0.000916 7 8 9 1 C 0.556383 -0.000985 0.204306 2 C -0.069062 0.003283 -0.091588 3 C 0.003283 -0.069062 -0.091588 4 C -0.000985 0.556383 0.204306 5 H -0.001091 -0.000001 0.000916 6 H -0.000001 -0.001091 0.000916 7 O 8.106683 -0.000002 -0.050417 8 O -0.000002 8.106683 -0.050417 9 O -0.050417 -0.050417 8.545700 Mulliken charges: 1 1 C 0.848098 2 C -0.286355 3 C -0.286355 4 C 0.848098 5 H 0.319117 6 H 0.319117 7 O -0.544792 8 O -0.544792 9 O -0.672136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.848098 2 C 0.032762 3 C 0.032762 4 C 0.848098 7 O -0.544792 8 O -0.544792 9 O -0.672136 Electronic spatial extent (au): = 621.0032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0025 Y= 5.7192 Z= 0.0000 Tot= 5.7192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1874 YY= -37.3200 ZZ= -49.1846 XY= 0.0031 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3766 YY= 4.2440 ZZ= -7.6206 XY= 0.0031 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0035 YYY= 7.0661 ZZZ= 0.0000 XYY= 0.0128 XXY= -5.7417 XXZ= 0.0000 XZZ= 0.0047 YZZ= 16.8269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.4576 YYYY= -207.4656 ZZZZ= -562.7290 XXXY= -0.0333 XXXZ= 0.0000 YYYX= -0.0053 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.3277 XXZZ= -80.3347 YYZZ= -109.6331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 2.721852223953D+02 E-N=-1.425146042805D+03 KE= 3.736328119843D+02 Symmetry A' KE= 2.233436429691D+02 Symmetry A" KE= 1.502891690151D+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 -0.000029823 -0.058505772 0.039996981 2 6 0.000056846 0.005408936 -0.020665826 3 6 0.000056846 0.005408936 0.020665826 4 6 -0.000029823 -0.058505772 -0.039996981 5 1 -0.000041469 -0.012951776 -0.014574018 6 1 -0.000041469 -0.012951776 0.014574018 7 8 0.000005940 0.042379287 -0.035337638 8 8 0.000005940 0.042379287 0.035337638 9 8 0.000017011 0.047338652 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.058505772 RMS 0.027249737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050617900 RMS 0.016998454 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 --- 0.00947 0.00982 0.01240 0.01608 0.01797 Eigenvalues --- 0.02189 0.16000 0.16000 0.22738 0.24750 Eigenvalues --- 0.25000 0.25000 0.31120 0.32463 0.34754 Eigenvalues --- 0.34754 0.41746 0.42994 0.53378 0.96941 Eigenvalues --- 0.96941 RFO step: Lambda=-2.31115358D-02 EMin= 9.47157041D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05819130 RMS(Int)= 0.00235435 Iteration 2 RMS(Cart)= 0.00270475 RMS(Int)= 0.00002689 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00002675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002675 ClnCor: largest displacement from symmetrization is 4.70D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82983 -0.00731 0.00000 -0.02207 -0.02208 2.80775 R2 2.29889 -0.05062 0.00000 -0.05100 -0.05100 2.24789 R3 2.66309 -0.00989 0.00000 -0.01902 -0.01898 2.64411 R4 2.54856 -0.03567 0.00000 -0.06419 -0.06423 2.48433 R5 2.06076 -0.01931 0.00000 -0.05209 -0.05209 2.00867 R6 2.82983 -0.00731 0.00000 -0.02207 -0.02208 2.80775 R7 2.06076 -0.01931 0.00000 -0.05209 -0.05209 2.00867 R8 2.29889 -0.05062 0.00000 -0.05100 -0.05100 2.24789 R9 2.66309 -0.00989 0.00000 -0.01902 -0.01898 2.64411 A1 2.35084 -0.01814 0.00000 -0.06681 -0.06682 2.28402 A2 1.88973 -0.01422 0.00000 -0.05129 -0.05127 1.83845 A3 2.04262 0.03236 0.00000 0.11810 0.11809 2.16071 A4 1.88454 0.00809 0.00000 0.02445 0.02439 1.90894 A5 2.12295 -0.00125 0.00000 0.00301 0.00305 2.12600 A6 2.27569 -0.00684 0.00000 -0.02747 -0.02744 2.24825 A7 1.88454 0.00809 0.00000 0.02445 0.02439 1.90894 A8 2.27569 -0.00684 0.00000 -0.02747 -0.02744 2.24825 A9 2.12295 -0.00125 0.00000 0.00301 0.00305 2.12600 A10 2.35084 -0.01814 0.00000 -0.06681 -0.06682 2.28402 A11 1.88973 -0.01422 0.00000 -0.05129 -0.05127 1.83845 A12 2.04262 0.03236 0.00000 0.11810 0.11809 2.16071 A13 1.87624 0.01227 0.00000 0.05367 0.05376 1.93000 D1 3.14141 0.00001 0.00000 0.00017 0.00016 3.14158 D2 0.00047 -0.00001 0.00000 -0.00028 -0.00028 0.00019 D3 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00003 D4 -3.14105 -0.00001 0.00000 -0.00037 -0.00037 -3.14142 D5 0.00017 -0.00001 0.00000 -0.00011 -0.00011 0.00006 D6 -3.14136 -0.00001 0.00000 -0.00018 -0.00019 -3.14155 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14086 -0.00002 0.00000 -0.00051 -0.00051 -3.14137 D9 3.14086 0.00002 0.00000 0.00051 0.00051 3.14137 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.14141 -0.00001 0.00000 -0.00017 -0.00016 -3.14158 D12 0.00011 0.00000 0.00000 -0.00007 -0.00007 0.00003 D13 -0.00047 0.00001 0.00000 0.00028 0.00028 -0.00019 D14 3.14105 0.00001 0.00000 0.00037 0.00037 3.14142 D15 -0.00017 0.00001 0.00000 0.00011 0.00011 -0.00006 D16 3.14136 0.00001 0.00000 0.00018 0.00019 3.14155 Item Value Threshold Converged? Maximum Force 0.050618 0.000450 NO RMS Force 0.016998 0.000300 NO Maximum Displacement 0.175762 0.001800 NO RMS Displacement 0.057519 0.001200 NO Predicted change in Energy=-1.229611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000039 -0.141837 1.150212 2 6 0 0.000497 1.259825 0.657326 3 6 0 0.000497 1.259825 -0.657326 4 6 0 -0.000039 -0.141837 -1.150212 5 1 0 0.001000 2.088039 1.323591 6 1 0 0.001000 2.088039 -1.323591 7 8 0 -0.000192 -0.577625 2.257045 8 8 0 -0.000192 -0.577625 -2.257045 9 8 0 -0.000390 -0.938564 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485797 0.000000 3 C 2.287324 1.314652 0.000000 4 C 2.300424 2.287324 1.485797 0.000000 5 H 2.236606 1.062943 2.147084 3.330473 0.000000 6 H 3.330473 2.147084 1.062943 2.236606 2.647182 7 O 1.189534 2.436252 3.445255 3.435013 2.824377 8 O 3.435013 3.445255 2.436252 1.189534 4.463936 9 O 1.399200 2.294557 2.294557 1.399200 3.303365 6 7 8 9 6 H 0.000000 7 O 4.463936 0.000000 8 O 2.824377 4.514091 0.000000 9 O 3.303365 2.285723 2.285723 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 -0.000005 -0.158665 1.150212 2 6 0 -0.000005 1.242996 0.657326 3 6 0 -0.000005 1.242996 -0.657326 4 6 0 -0.000005 -0.158665 -1.150212 5 1 0 0.000181 2.071211 1.323591 6 1 0 0.000181 2.071211 -1.323591 7 8 0 0.000009 -0.594453 2.257045 8 8 0 0.000009 -0.594453 -2.257045 9 8 0 -0.000050 -0.955392 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0128393 2.4225199 1.8005401 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.0842461254 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.55D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_HF_frreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000155 Ang= -0.02 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") ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103035533 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0027 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 -0.000014419 -0.008462524 -0.002116220 2 6 0.000018678 0.005906219 0.001609919 3 6 0.000018678 0.005906219 -0.001609919 4 6 -0.000014419 -0.008462524 0.002116220 5 1 -0.000008409 0.001779055 0.000593626 6 1 -0.000008409 0.001779055 -0.000593626 7 8 0.000002677 0.001777225 -0.007730886 8 8 0.000002677 0.001777225 0.007730886 9 8 0.000002948 -0.001999949 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008462524 RMS 0.003671825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007844496 RMS 0.003382968 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.11D-02 DEPred=-1.23D-02 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 5.0454D-01 7.5975D-01 Trust test= 9.03D-01 RLast= 2.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00985 0.01019 0.01240 0.01635 0.01774 Eigenvalues --- 0.02167 0.15953 0.16000 0.22698 0.24032 Eigenvalues --- 0.25000 0.28487 0.31157 0.33363 0.34754 Eigenvalues --- 0.37284 0.41771 0.43071 0.52966 0.89817 Eigenvalues --- 0.96941 RFO step: Lambda=-9.94762044D-04 EMin= 9.85099136D-03 Quartic linear search produced a step of -0.04881. Iteration 1 RMS(Cart)= 0.01179620 RMS(Int)= 0.00005254 Iteration 2 RMS(Cart)= 0.00004740 RMS(Int)= 0.00002194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002194 ClnCor: largest displacement from symmetrization is 9.37D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80775 0.00649 0.00108 0.01717 0.01826 2.82600 R2 2.24789 -0.00784 0.00249 -0.01264 -0.01015 2.23775 R3 2.64411 -0.00565 0.00093 -0.01500 -0.01410 2.63000 R4 2.48433 -0.00007 0.00313 -0.00551 -0.00234 2.48199 R5 2.00867 0.00176 0.00254 -0.00042 0.00212 2.01079 R6 2.80775 0.00649 0.00108 0.01717 0.01826 2.82600 R7 2.00867 0.00176 0.00254 -0.00042 0.00212 2.01079 R8 2.24789 -0.00784 0.00249 -0.01264 -0.01015 2.23775 R9 2.64411 -0.00565 0.00093 -0.01500 -0.01410 2.63000 A1 2.28402 -0.00147 0.00326 -0.01227 -0.00900 2.27502 A2 1.83845 0.00559 0.00250 0.01568 0.01817 1.85662 A3 2.16071 -0.00412 -0.00576 -0.00341 -0.00917 2.15154 A4 1.90894 -0.00365 -0.00119 -0.00936 -0.01050 1.89844 A5 2.12600 0.00248 -0.00015 0.01017 0.00999 2.13599 A6 2.24825 0.00117 0.00134 -0.00081 0.00050 2.24875 A7 1.90894 -0.00365 -0.00119 -0.00936 -0.01050 1.89844 A8 2.24825 0.00117 0.00134 -0.00081 0.00050 2.24875 A9 2.12600 0.00248 -0.00015 0.01017 0.00999 2.13599 A10 2.28402 -0.00147 0.00326 -0.01227 -0.00900 2.27502 A11 1.83845 0.00559 0.00250 0.01568 0.01817 1.85662 A12 2.16071 -0.00412 -0.00576 -0.00341 -0.00917 2.15154 A13 1.93000 -0.00387 -0.00262 -0.01265 -0.01535 1.91466 D1 3.14158 0.00000 -0.00001 -0.00003 -0.00004 3.14154 D2 0.00019 -0.00001 0.00001 -0.00042 -0.00040 -0.00021 D3 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00008 D4 -3.14142 0.00000 0.00002 -0.00027 -0.00025 3.14151 D5 0.00006 0.00000 0.00001 -0.00019 -0.00018 -0.00013 D6 -3.14155 0.00000 0.00001 -0.00006 -0.00005 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14137 -0.00001 0.00002 -0.00042 -0.00040 3.14142 D9 3.14137 0.00001 -0.00002 0.00042 0.00040 -3.14142 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.14158 0.00000 0.00001 0.00003 0.00004 -3.14154 D12 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D13 -0.00019 0.00001 -0.00001 0.00042 0.00040 0.00021 D14 3.14142 0.00000 -0.00002 0.00027 0.00025 -3.14151 D15 -0.00006 0.00000 -0.00001 0.00019 0.00018 0.00013 D16 3.14155 0.00000 -0.00001 0.00006 0.00005 -3.14159 Item Value Threshold Converged? Maximum Force 0.007844 0.000450 NO RMS Force 0.003383 0.000300 NO Maximum Displacement 0.033819 0.001800 NO RMS Displacement 0.011789 0.001200 NO Predicted change in Energy=-5.300268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000067 -0.147857 1.137962 2 6 0 0.000641 1.268047 0.656707 3 6 0 0.000641 1.268047 -0.656707 4 6 0 -0.000067 -0.147857 -1.137962 5 1 0 0.000913 2.096800 1.324091 6 1 0 0.000913 2.096800 -1.324091 7 8 0 -0.000234 -0.583324 2.239149 8 8 0 -0.000234 -0.583324 -2.239149 9 8 0 -0.000364 -0.949089 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495457 0.000000 3 C 2.285962 1.313413 0.000000 4 C 2.275924 2.285962 1.495457 0.000000 5 H 2.252361 1.064064 2.147182 3.331695 0.000000 6 H 3.331695 2.147182 1.064064 2.252361 2.648181 7 O 1.184164 2.435508 3.437085 3.405071 2.832031 8 O 3.405071 3.437085 2.435508 1.184164 4.458671 9 O 1.391736 2.312349 2.312349 1.391736 3.321244 6 7 8 9 6 H 0.000000 7 O 4.458671 0.000000 8 O 2.832031 4.478298 0.000000 9 O 3.321244 2.268826 2.268826 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 -0.000027 -0.162057 1.137962 2 6 0 -0.000027 1.253848 0.656707 3 6 0 -0.000027 1.253848 -0.656707 4 6 0 -0.000027 -0.162057 -1.137962 5 1 0 -0.000169 2.082601 1.324091 6 1 0 -0.000169 2.082601 -1.324091 7 8 0 0.000023 -0.597524 2.239149 8 8 0 0.000023 -0.597524 -2.239149 9 8 0 0.000077 -0.963289 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9046430 2.4610210 1.8143371 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6547564609 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.58D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_HF_frreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000035 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") ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103445528 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0025 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 0.000026078 -0.001176626 -0.000992543 2 6 -0.000018201 0.000486129 0.001444528 3 6 -0.000018201 0.000486129 -0.001444528 4 6 0.000026078 -0.001176626 0.000992543 5 1 0.000007449 0.000050820 0.000921531 6 1 0.000007449 0.000050820 -0.000921531 7 8 -0.000008772 -0.001384619 0.004072621 8 8 -0.000008772 -0.001384619 -0.004072621 9 8 -0.000013107 0.004048595 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004072621 RMS 0.001545473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004296428 RMS 0.001460109 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.10D-04 DEPred=-5.30D-04 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 5.42D-02 DXNew= 8.4853D-01 1.6245D-01 Trust test= 7.74D-01 RLast= 5.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00986 0.01019 0.01236 0.01619 0.01770 Eigenvalues --- 0.02161 0.16000 0.16215 0.22708 0.24004 Eigenvalues --- 0.25000 0.28597 0.31124 0.34394 0.34754 Eigenvalues --- 0.37570 0.40663 0.43039 0.55894 0.96941 Eigenvalues --- 1.03932 RFO step: Lambda=-8.47419470D-05 EMin= 9.85971310D-03 Quartic linear search produced a step of -0.18324. Iteration 1 RMS(Cart)= 0.00360472 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000597 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82600 0.00100 -0.00335 0.00739 0.00404 2.83004 R2 2.23775 0.00430 0.00186 0.00122 0.00308 2.24082 R3 2.63000 0.00009 0.00258 -0.00359 -0.00100 2.62900 R4 2.48199 0.00391 0.00043 0.00562 0.00604 2.48803 R5 2.01079 0.00062 -0.00039 0.00223 0.00184 2.01263 R6 2.82600 0.00100 -0.00335 0.00739 0.00404 2.83004 R7 2.01079 0.00062 -0.00039 0.00223 0.00184 2.01263 R8 2.23775 0.00430 0.00186 0.00122 0.00308 2.24082 R9 2.63000 0.00009 0.00258 -0.00359 -0.00100 2.62900 A1 2.27502 0.00074 0.00165 0.00051 0.00215 2.27717 A2 1.85662 -0.00194 -0.00333 -0.00153 -0.00485 1.85177 A3 2.15154 0.00121 0.00168 0.00102 0.00270 2.15425 A4 1.89844 0.00018 0.00192 -0.00139 0.00052 1.89896 A5 2.13599 -0.00078 -0.00183 -0.00159 -0.00341 2.13258 A6 2.24875 0.00060 -0.00009 0.00298 0.00289 2.25164 A7 1.89844 0.00018 0.00192 -0.00139 0.00052 1.89896 A8 2.24875 0.00060 -0.00009 0.00298 0.00289 2.25164 A9 2.13599 -0.00078 -0.00183 -0.00159 -0.00341 2.13258 A10 2.27502 0.00074 0.00165 0.00051 0.00215 2.27717 A11 1.85662 -0.00194 -0.00333 -0.00153 -0.00485 1.85177 A12 2.15154 0.00121 0.00168 0.00102 0.00270 2.15425 A13 1.91466 0.00353 0.00281 0.00583 0.00866 1.92332 D1 3.14154 0.00000 0.00001 0.00042 0.00043 -3.14122 D2 -0.00021 0.00001 0.00007 0.00051 0.00058 0.00037 D3 0.00008 -0.00001 -0.00002 -0.00028 -0.00030 -0.00022 D4 3.14151 0.00000 0.00005 -0.00020 -0.00015 3.14136 D5 -0.00013 0.00001 0.00003 0.00046 0.00050 0.00037 D6 3.14159 0.00000 0.00001 -0.00018 -0.00017 3.14141 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14142 0.00000 0.00007 0.00009 0.00016 3.14158 D9 -3.14142 0.00000 -0.00007 -0.00009 -0.00016 -3.14158 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.14154 0.00000 -0.00001 -0.00042 -0.00043 3.14122 D12 -0.00008 0.00001 0.00002 0.00028 0.00030 0.00022 D13 0.00021 -0.00001 -0.00007 -0.00051 -0.00058 -0.00037 D14 -3.14151 0.00000 -0.00005 0.00020 0.00015 -3.14136 D15 0.00013 -0.00001 -0.00003 -0.00046 -0.00050 -0.00037 D16 -3.14159 0.00000 -0.00001 0.00018 0.00017 -3.14141 Item Value Threshold Converged? Maximum Force 0.004296 0.000450 NO RMS Force 0.001460 0.000300 NO Maximum Displacement 0.008814 0.001800 NO RMS Displacement 0.003604 0.001200 NO Predicted change in Energy=-6.432089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000134 -0.148433 1.140988 2 6 0 0.000618 1.269243 0.658304 3 6 0 0.000618 1.269243 -0.658304 4 6 0 0.000134 -0.148433 -1.140988 5 1 0 0.000891 2.096820 1.328695 6 1 0 0.000891 2.096820 -1.328695 7 8 0 -0.000355 -0.586296 2.242976 8 8 0 -0.000355 -0.586296 -2.242976 9 8 0 -0.000435 -0.944425 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497594 0.000000 3 C 2.290689 1.316607 0.000000 4 C 2.281976 2.290689 1.497594 0.000000 5 H 2.253086 1.065040 2.152452 3.337738 0.000000 6 H 3.337738 2.152452 1.065040 2.253086 2.657391 7 O 1.185792 2.440126 3.443900 3.412175 2.834612 8 O 3.412175 3.443900 2.440126 1.185792 4.467209 9 O 1.391207 2.309478 2.309478 1.391207 3.318826 6 7 8 9 6 H 0.000000 7 O 4.467209 0.000000 8 O 2.834612 4.485952 0.000000 9 O 3.318826 2.271387 2.271387 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 0.000283 -0.162577 1.140988 2 6 0 -0.000817 1.255098 0.658304 3 6 0 -0.000817 1.255098 -0.658304 4 6 0 0.000283 -0.162577 -1.140988 5 1 0 -0.001468 2.082676 1.328695 6 1 0 -0.001468 2.082676 -1.328695 7 8 0 0.000283 -0.600441 2.242976 8 8 0 0.000283 -0.600441 -2.242976 9 8 0 0.000603 -0.958569 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9002423 2.4515980 1.8089082 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3403322506 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.61D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_HF_frreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000298 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") Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103510975 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0026 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 -0.000089737 -0.000265799 -0.000776745 2 6 0.000029317 0.000258892 -0.001097206 3 6 0.000029317 0.000258892 0.001097206 4 6 -0.000089737 -0.000265799 0.000776745 5 1 -0.000001818 -0.000197967 0.000015397 6 1 -0.000001818 -0.000197967 -0.000015397 7 8 0.000033212 -0.000196195 0.000487367 8 8 0.000033212 -0.000196195 -0.000487367 9 8 0.000058051 0.000802139 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097206 RMS 0.000438324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951358 RMS 0.000245592 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.54D-05 DEPred=-6.43D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0671D-02 Trust test= 1.02D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00987 0.01019 0.01240 0.01622 0.01773 Eigenvalues --- 0.02165 0.15713 0.16000 0.22708 0.23705 Eigenvalues --- 0.25000 0.26311 0.31132 0.34434 0.34754 Eigenvalues --- 0.37476 0.40392 0.43055 0.64640 0.96941 Eigenvalues --- 0.99315 RFO step: Lambda=-5.26952396D-06 EMin= 9.87060943D-03 Quartic linear search produced a step of 0.02206. Iteration 1 RMS(Cart)= 0.00083594 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 ClnCor: largest displacement from symmetrization is 6.56D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83004 0.00010 0.00009 0.00064 0.00073 2.83078 R2 2.24082 0.00053 0.00007 0.00053 0.00059 2.24142 R3 2.62900 -0.00057 -0.00002 -0.00153 -0.00155 2.62745 R4 2.48803 -0.00095 0.00013 -0.00164 -0.00150 2.48652 R5 2.01263 -0.00014 0.00004 -0.00036 -0.00032 2.01232 R6 2.83004 0.00010 0.00009 0.00064 0.00073 2.83078 R7 2.01263 -0.00014 0.00004 -0.00036 -0.00032 2.01232 R8 2.24082 0.00053 0.00007 0.00053 0.00059 2.24142 R9 2.62900 -0.00057 -0.00002 -0.00153 -0.00155 2.62745 A1 2.27717 0.00004 0.00005 0.00012 0.00017 2.27734 A2 1.85177 -0.00008 -0.00011 -0.00029 -0.00040 1.85137 A3 2.15425 0.00004 0.00006 0.00017 0.00023 2.15447 A4 1.89896 0.00002 0.00001 -0.00005 -0.00004 1.89892 A5 2.13258 -0.00015 -0.00008 -0.00091 -0.00099 2.13159 A6 2.25164 0.00013 0.00006 0.00096 0.00103 2.25267 A7 1.89896 0.00002 0.00001 -0.00005 -0.00004 1.89892 A8 2.25164 0.00013 0.00006 0.00096 0.00103 2.25267 A9 2.13258 -0.00015 -0.00008 -0.00091 -0.00099 2.13159 A10 2.27717 0.00004 0.00005 0.00012 0.00017 2.27734 A11 1.85177 -0.00008 -0.00011 -0.00029 -0.00040 1.85137 A12 2.15425 0.00004 0.00006 0.00017 0.00023 2.15447 A13 1.92332 0.00012 0.00019 0.00068 0.00087 1.92419 D1 -3.14122 -0.00002 0.00001 -0.00259 -0.00258 3.13939 D2 0.00037 -0.00002 0.00001 -0.00247 -0.00246 -0.00209 D3 -0.00022 0.00002 -0.00001 0.00149 0.00149 0.00126 D4 3.14136 0.00002 0.00000 0.00161 0.00161 -3.14022 D5 0.00037 -0.00003 0.00001 -0.00247 -0.00246 -0.00209 D6 3.14141 0.00001 0.00000 0.00125 0.00125 -3.14052 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14158 0.00000 0.00000 0.00013 0.00013 -3.14147 D9 -3.14158 0.00000 0.00000 -0.00013 -0.00013 3.14147 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14122 0.00002 -0.00001 0.00259 0.00258 -3.13939 D12 0.00022 -0.00002 0.00001 -0.00149 -0.00149 -0.00126 D13 -0.00037 0.00002 -0.00001 0.00247 0.00246 0.00209 D14 -3.14136 -0.00002 0.00000 -0.00161 -0.00161 3.14022 D15 -0.00037 0.00003 -0.00001 0.00247 0.00246 0.00209 D16 -3.14141 -0.00001 0.00000 -0.00125 -0.00125 3.14052 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.002205 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-2.664135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001033 -0.148452 1.140663 2 6 0 0.000363 1.269607 0.657906 3 6 0 0.000363 1.269607 -0.657906 4 6 0 -0.001033 -0.148452 -1.140663 5 1 0 0.001279 2.096366 1.329040 6 1 0 0.001279 2.096366 -1.329040 7 8 0 0.000525 -0.586661 2.242851 8 8 0 0.000525 -0.586661 -2.242851 9 8 0 -0.000126 -0.943477 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497982 0.000000 3 C 2.290359 1.315811 0.000000 4 C 2.281326 2.290359 1.497982 0.000000 5 H 2.252710 1.064872 2.152088 3.337461 0.000000 6 H 3.337461 2.152088 1.064872 2.252710 2.658079 7 O 1.186107 2.440858 3.443853 3.411774 2.834376 8 O 3.411774 3.443853 2.440858 1.186107 4.467331 9 O 1.390387 2.308806 2.308806 1.390387 3.317679 6 7 8 9 6 H 0.000000 7 O 4.467331 0.000000 8 O 2.834376 4.485703 0.000000 9 O 3.317679 2.271057 2.271057 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 -0.001650 -0.162691 1.140663 2 6 0 0.004789 1.255355 0.657906 3 6 0 0.004789 1.255355 -0.657906 4 6 0 -0.001650 -0.162691 -1.140663 5 1 0 0.008644 2.082105 1.329040 6 1 0 0.008644 2.082105 -1.329040 7 8 0 -0.001650 -0.600903 2.242851 8 8 0 -0.001650 -0.600903 -2.242851 9 8 0 -0.003570 -0.957714 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8998423 2.4521498 1.8091816 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3673875674 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.60D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_HF_frreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002205 Ang= 0.25 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") Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103512188 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0026 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 0.000517118 -0.000070849 -0.000016501 2 6 -0.000165518 0.000028906 0.000059835 3 6 -0.000165518 0.000028906 -0.000059835 4 6 0.000517118 -0.000070849 0.000016501 5 1 0.000008021 -0.000028136 0.000022174 6 1 0.000008021 -0.000028136 -0.000022174 7 8 -0.000193732 0.000059132 -0.000064718 8 8 -0.000193732 0.000059132 0.000064718 9 8 -0.000331778 0.000021895 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517118 RMS 0.000173495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157930 RMS 0.000074461 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.21D-06 DEPred=-2.66D-06 R= 4.55D-01 Trust test= 4.55D-01 RLast= 8.04D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01019 0.01160 0.01622 0.01772 0.02150 Eigenvalues --- 0.02166 0.13351 0.16000 0.22527 0.22707 Eigenvalues --- 0.25000 0.25975 0.31131 0.34360 0.34754 Eigenvalues --- 0.36828 0.39648 0.43056 0.62317 0.96941 Eigenvalues --- 0.97041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.17402955D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64717 0.35283 Iteration 1 RMS(Cart)= 0.00187997 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83078 -0.00001 -0.00026 0.00159 0.00133 2.83210 R2 2.24142 -0.00008 -0.00021 0.00098 0.00077 2.24219 R3 2.62745 -0.00004 0.00055 -0.00270 -0.00215 2.62530 R4 2.48652 0.00005 0.00053 -0.00188 -0.00135 2.48518 R5 2.01232 -0.00001 0.00011 -0.00037 -0.00026 2.01205 R6 2.83078 -0.00001 -0.00026 0.00159 0.00133 2.83210 R7 2.01232 -0.00001 0.00011 -0.00037 -0.00026 2.01205 R8 2.24142 -0.00008 -0.00021 0.00098 0.00077 2.24219 R9 2.62745 -0.00004 0.00055 -0.00270 -0.00215 2.62530 A1 2.27734 -0.00005 -0.00006 0.00018 0.00011 2.27745 A2 1.85137 0.00004 0.00014 -0.00073 -0.00061 1.85076 A3 2.15447 0.00002 -0.00008 0.00058 0.00048 2.15496 A4 1.89892 -0.00003 0.00001 -0.00016 -0.00015 1.89878 A5 2.13159 -0.00002 0.00035 -0.00182 -0.00147 2.13012 A6 2.25267 0.00005 -0.00036 0.00198 0.00162 2.25429 A7 1.89892 -0.00003 0.00001 -0.00016 -0.00015 1.89878 A8 2.25267 0.00005 -0.00036 0.00198 0.00162 2.25429 A9 2.13159 -0.00002 0.00035 -0.00182 -0.00147 2.13012 A10 2.27734 -0.00005 -0.00006 0.00018 0.00011 2.27745 A11 1.85137 0.00004 0.00014 -0.00073 -0.00061 1.85076 A12 2.15447 0.00002 -0.00008 0.00058 0.00048 2.15496 A13 1.92419 -0.00002 -0.00031 0.00180 0.00150 1.92569 D1 3.13939 0.00014 0.00091 0.00570 0.00662 -3.13718 D2 -0.00209 0.00013 0.00087 0.00541 0.00628 0.00419 D3 0.00126 -0.00010 -0.00052 -0.00326 -0.00379 -0.00252 D4 -3.14022 -0.00011 -0.00057 -0.00356 -0.00412 3.13885 D5 -0.00209 0.00016 0.00087 0.00540 0.00627 0.00418 D6 -3.14052 -0.00006 -0.00044 -0.00277 -0.00321 3.13945 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14147 -0.00001 -0.00005 -0.00032 -0.00037 3.14135 D9 3.14147 0.00001 0.00005 0.00032 0.00037 -3.14135 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.13939 -0.00014 -0.00091 -0.00570 -0.00662 3.13718 D12 -0.00126 0.00010 0.00052 0.00326 0.00379 0.00252 D13 0.00209 -0.00013 -0.00087 -0.00541 -0.00628 -0.00419 D14 3.14022 0.00011 0.00057 0.00356 0.00412 -3.13885 D15 0.00209 -0.00016 -0.00087 -0.00540 -0.00627 -0.00418 D16 3.14052 0.00006 0.00044 0.00277 0.00321 -3.13945 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.005642 0.001800 NO RMS Displacement 0.001881 0.001200 NO Predicted change in Energy=-3.828951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001953 -0.148586 1.140325 2 6 0 0.001024 1.270211 0.657550 3 6 0 0.001024 1.270211 -0.657550 4 6 0 0.001953 -0.148586 -1.140325 5 1 0 0.000282 2.095776 1.329932 6 1 0 0.000282 2.095776 -1.329932 7 8 0 -0.001741 -0.587230 2.242775 8 8 0 -0.001741 -0.587230 -2.242775 9 8 0 -0.000894 -0.942100 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498685 0.000000 3 C 2.290270 1.315099 0.000000 4 C 2.280649 2.290270 1.498685 0.000000 5 H 2.252357 1.064733 2.152124 3.337563 0.000000 6 H 3.337563 2.152124 1.064733 2.252357 2.659863 7 O 1.186515 2.441932 3.444122 3.411420 2.834044 8 O 3.411420 3.444122 2.441932 1.186515 4.467970 9 O 1.389249 2.307964 2.307964 1.389249 3.316234 6 7 8 9 6 H 0.000000 7 O 4.467970 0.000000 8 O 2.834044 4.485550 0.000000 9 O 3.316234 2.270677 2.270677 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 0.003300 -0.162935 1.140325 2 6 0 -0.009577 1.255803 0.657550 3 6 0 -0.009577 1.255803 -0.657550 4 6 0 0.003300 -0.162935 -1.140325 5 1 0 -0.017271 2.081333 1.329932 6 1 0 -0.017271 2.081333 -1.329932 7 8 0 0.003300 -0.601595 2.242775 8 8 0 0.003300 -0.601595 -2.242775 9 8 0 0.007135 -0.956446 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8985693 2.4525762 1.8093276 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3882877405 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.60D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_HF_frreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 -0.005651 Ang= -0.65 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") Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103504639 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0026 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 -0.001034487 0.000359906 0.000907138 2 6 0.000331264 -0.000321447 0.001217923 3 6 0.000331264 -0.000321447 -0.001217923 4 6 -0.001034487 0.000359906 -0.000907138 5 1 -0.000016423 0.000162116 -0.000034658 6 1 -0.000016423 0.000162116 0.000034658 7 8 0.000389483 0.000367319 -0.000804330 8 8 0.000389483 0.000367319 0.000804330 9 8 0.000660324 -0.001135787 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217923 RMS 0.000640794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907805 RMS 0.000340141 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 7.55D-06 DEPred=-3.83D-06 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.89D-02 DXMaxT set to 2.52D-01 ITU= -1 0 1 1 1 0 Eigenvalues --- 0.01019 0.01170 0.01622 0.01775 0.02168 Eigenvalues --- 0.05972 0.11913 0.16000 0.20294 0.22707 Eigenvalues --- 0.24999 0.25875 0.31130 0.34165 0.34754 Eigenvalues --- 0.37227 0.39680 0.43057 0.64759 0.96640 Eigenvalues --- 0.96941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.81887437D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.22453 0.49067 0.28479 Iteration 1 RMS(Cart)= 0.00134345 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 ClnCor: largest displacement from symmetrization is 2.10D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83210 -0.00024 -0.00124 -0.00010 -0.00134 2.83076 R2 2.24219 -0.00088 -0.00077 -0.00008 -0.00085 2.24134 R3 2.62530 0.00063 0.00211 -0.00009 0.00202 2.62732 R4 2.48518 0.00091 0.00147 -0.00007 0.00140 2.48658 R5 2.01205 0.00010 0.00029 -0.00007 0.00023 2.01228 R6 2.83210 -0.00024 -0.00124 -0.00010 -0.00134 2.83076 R7 2.01205 0.00010 0.00029 -0.00007 0.00023 2.01228 R8 2.24219 -0.00088 -0.00077 -0.00008 -0.00085 2.24134 R9 2.62530 0.00063 0.00211 -0.00009 0.00202 2.62732 A1 2.27745 -0.00016 -0.00013 -0.00020 -0.00032 2.27712 A2 1.85076 0.00023 0.00058 0.00015 0.00074 1.85150 A3 2.15496 -0.00006 -0.00044 0.00004 -0.00040 2.15456 A4 1.89878 -0.00005 0.00012 -0.00006 0.00007 1.89885 A5 2.13012 0.00015 0.00142 -0.00015 0.00127 2.13139 A6 2.25429 -0.00011 -0.00155 0.00021 -0.00134 2.25295 A7 1.89878 -0.00005 0.00012 -0.00006 0.00007 1.89885 A8 2.25429 -0.00011 -0.00155 0.00021 -0.00134 2.25295 A9 2.13012 0.00015 0.00142 -0.00015 0.00127 2.13139 A10 2.27745 -0.00016 -0.00013 -0.00020 -0.00032 2.27712 A11 1.85076 0.00023 0.00058 0.00015 0.00074 1.85150 A12 2.15496 -0.00006 -0.00044 0.00004 -0.00040 2.15456 A13 1.92569 -0.00036 -0.00141 -0.00020 -0.00161 1.92408 D1 -3.13718 -0.00029 -0.00440 0.00001 -0.00438 -3.14156 D2 0.00419 -0.00027 -0.00417 0.00001 -0.00416 0.00003 D3 -0.00252 0.00019 0.00251 -0.00001 0.00251 -0.00002 D4 3.13885 0.00021 0.00274 -0.00001 0.00273 3.14157 D5 0.00418 -0.00032 -0.00416 0.00001 -0.00415 0.00003 D6 3.13945 0.00012 0.00214 -0.00001 0.00213 3.14158 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14135 0.00002 0.00025 -0.00001 0.00024 3.14159 D9 -3.14135 -0.00002 -0.00025 0.00001 -0.00024 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.13718 0.00029 0.00440 -0.00001 0.00438 3.14156 D12 0.00252 -0.00019 -0.00251 0.00001 -0.00251 0.00002 D13 -0.00419 0.00027 0.00417 -0.00001 0.00416 -0.00003 D14 -3.13885 -0.00021 -0.00274 0.00001 -0.00273 -3.14157 D15 -0.00418 0.00032 0.00416 -0.00001 0.00415 -0.00003 D16 -3.13945 -0.00012 -0.00214 0.00001 -0.00213 -3.14158 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.003736 0.001800 NO RMS Displacement 0.001343 0.001200 NO Predicted change in Energy=-8.939412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000024 -0.148457 1.140565 2 6 0 0.000587 1.269634 0.657921 3 6 0 0.000587 1.269634 -0.657921 4 6 0 -0.000024 -0.148457 -1.140565 5 1 0 0.000941 2.096194 1.329272 6 1 0 0.000941 2.096194 -1.329272 7 8 0 -0.000239 -0.586496 2.242777 8 8 0 -0.000239 -0.586496 -2.242777 9 8 0 -0.000387 -0.943506 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497974 0.000000 3 C 2.290313 1.315843 0.000000 4 C 2.281129 2.290313 1.497974 0.000000 5 H 2.252569 1.064854 2.152241 3.337447 0.000000 6 H 3.337447 2.152241 1.064854 2.252569 2.658545 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 2.308863 2.308863 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): 6.9003068 2.4523207 1.8093060 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3751046273 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.60D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_HF_frreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003772 Ang= 0.43 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") Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103513503 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0026 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 -0.000006536 -0.000008926 -0.000009920 2 6 0.000002018 0.000008812 -0.000001904 3 6 0.000002018 0.000008812 0.000001904 4 6 -0.000006536 -0.000008926 0.000009920 5 1 -0.000000056 -0.000003982 0.000012102 6 1 -0.000000056 -0.000003982 -0.000012102 7 8 0.000002489 0.000000426 0.000017743 8 8 0.000002489 0.000000426 -0.000017743 9 8 0.000004170 0.000007339 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017743 RMS 0.000007818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016330 RMS 0.000006696 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.86D-06 DEPred=-8.94D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 4.2426D-01 3.9179D-02 Trust test= 9.92D-01 RLast= 1.31D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 0 1 1 1 0 Eigenvalues --- 0.01019 0.01169 0.01622 0.01773 0.02166 Eigenvalues --- 0.06948 0.14279 0.16000 0.22554 0.22708 Eigenvalues --- 0.25000 0.27018 0.31131 0.34375 0.34754 Eigenvalues --- 0.37260 0.39283 0.43055 0.68673 0.96941 Eigenvalues --- 0.99237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02561 -0.00451 -0.00227 -0.01883 Iteration 1 RMS(Cart)= 0.00004191 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.59D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83076 0.00001 0.00001 0.00002 0.00003 2.83079 R2 2.24134 0.00002 0.00001 0.00001 0.00002 2.24135 R3 2.62732 0.00000 -0.00002 0.00001 -0.00002 2.62731 R4 2.48658 0.00001 -0.00002 0.00003 0.00001 2.48660 R5 2.01228 0.00000 -0.00001 0.00002 0.00001 2.01229 R6 2.83076 0.00001 0.00001 0.00002 0.00003 2.83079 R7 2.01228 0.00000 -0.00001 0.00002 0.00001 2.01229 R8 2.24134 0.00002 0.00001 0.00001 0.00002 2.24135 R9 2.62732 0.00000 -0.00002 0.00001 -0.00002 2.62731 A1 2.27712 -0.00001 0.00000 -0.00003 -0.00004 2.27709 A2 1.85150 0.00000 0.00000 0.00000 0.00000 1.85150 A3 2.15456 0.00001 0.00000 0.00003 0.00003 2.15459 A4 1.89885 0.00000 0.00000 -0.00001 -0.00001 1.89884 A5 2.13139 -0.00001 -0.00002 -0.00006 -0.00008 2.13131 A6 2.25295 0.00001 0.00002 0.00007 0.00009 2.25303 A7 1.89885 0.00000 0.00000 -0.00001 -0.00001 1.89884 A8 2.25295 0.00001 0.00002 0.00007 0.00009 2.25303 A9 2.13139 -0.00001 -0.00002 -0.00006 -0.00008 2.13131 A10 2.27712 -0.00001 0.00000 -0.00003 -0.00004 2.27709 A11 1.85150 0.00000 0.00000 0.00000 0.00000 1.85150 A12 2.15456 0.00001 0.00000 0.00003 0.00003 2.15459 A13 1.92408 0.00001 0.00001 0.00000 0.00001 1.92409 D1 -3.14156 0.00000 -0.00002 -0.00001 -0.00003 3.14159 D2 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00000 D3 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 D4 3.14157 0.00000 0.00001 0.00001 0.00002 -3.14159 D5 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 D6 3.14158 0.00000 0.00001 0.00001 0.00002 -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 3.14156 0.00000 0.00002 0.00001 0.00003 -3.14159 D12 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 D13 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 D14 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D15 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 D16 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-3.251887D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.498 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1861 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3903 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3158 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0649 -DE/DX = 0.0 ! ! R6 R(3,4) 1.498 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0649 -DE/DX = 0.0 ! ! R8 R(4,8) 1.1861 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3903 -DE/DX = 0.0 ! ! A1 A(2,1,7) 130.4696 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.0832 -DE/DX = 0.0 ! ! A3 A(7,1,9) 123.4472 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7959 -DE/DX = 0.0 ! ! A5 A(1,2,5) 122.1198 -DE/DX = 0.0 ! ! A6 A(3,2,5) 129.0843 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7959 -DE/DX = 0.0 ! ! A8 A(2,3,6) 129.0843 -DE/DX = 0.0 ! ! A9 A(4,3,6) 122.1198 -DE/DX = 0.0 ! ! A10 A(3,4,8) 130.4696 -DE/DX = 0.0 ! ! A11 A(3,4,9) 106.0832 -DE/DX = 0.0 ! ! A12 A(8,4,9) 123.4472 -DE/DX = 0.0 ! ! A13 A(1,9,4) 110.2419 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0017 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 0.0015 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.0009 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -180.001 -DE/DX = 0.0 ! ! D5 D(2,1,9,4) 0.0015 -DE/DX = 0.0 ! ! D6 D(7,1,9,4) -180.0009 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) -180.0002 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) 180.0002 -DE/DX = 0.0 ! ! D10 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,8) -180.0017 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0009 -DE/DX = 0.0 ! ! D13 D(6,3,4,8) -0.0015 -DE/DX = 0.0 ! ! D14 D(6,3,4,9) 180.001 -DE/DX = 0.0 ! ! D15 D(3,4,9,1) -0.0015 -DE/DX = 0.0 ! ! D16 D(8,4,9,1) 180.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000024 -0.148457 1.140565 2 6 0 0.000587 1.269634 0.657921 3 6 0 0.000587 1.269634 -0.657921 4 6 0 -0.000024 -0.148457 -1.140565 5 1 0 0.000941 2.096194 1.329272 6 1 0 0.000941 2.096194 -1.329272 7 8 0 -0.000239 -0.586496 2.242777 8 8 0 -0.000239 -0.586496 -2.242777 9 8 0 -0.000387 -0.943506 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497974 0.000000 3 C 2.290313 1.315843 0.000000 4 C 2.281129 2.290313 1.497974 0.000000 5 H 2.252569 1.064854 2.152241 3.337447 0.000000 6 H 3.337447 2.152241 1.064854 2.252569 2.658545 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 2.308863 2.308863 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): 6.9003068 2.4523207 1.8093060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.54920 -20.50771 -20.50728 -11.38166 -11.38076 Alpha occ. eigenvalues -- -11.25973 -11.25964 -1.53419 -1.47273 -1.42139 Alpha occ. eigenvalues -- -1.16633 -0.96177 -0.86325 -0.83343 -0.73608 Alpha occ. eigenvalues -- -0.70384 -0.68710 -0.67420 -0.64493 -0.60630 Alpha occ. eigenvalues -- -0.58453 -0.50049 -0.49933 -0.46724 -0.44750 Alpha virt. eigenvalues -- 0.02548 0.21102 0.24738 0.25836 0.29866 Alpha virt. eigenvalues -- 0.33598 0.37919 0.41161 0.53626 0.53658 Alpha virt. eigenvalues -- 0.64370 0.68238 0.86478 0.86619 0.96331 Alpha virt. eigenvalues -- 0.96853 0.97567 0.97633 1.05170 1.06305 Alpha virt. eigenvalues -- 1.08584 1.17241 1.24278 1.27271 1.30135 Alpha virt. eigenvalues -- 1.42453 1.55317 1.74139 1.76863 1.77957 Alpha virt. eigenvalues -- 1.87358 1.87510 1.89772 1.94638 1.96166 Alpha virt. eigenvalues -- 1.99197 2.10288 2.22940 2.49909 3.49013 Alpha virt. eigenvalues -- 3.75723 3.89744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.359219 0.167018 -0.077330 -0.085651 -0.018588 0.002222 2 C 0.167018 5.848569 0.187624 -0.077330 0.379771 -0.021833 3 C -0.077330 0.187624 5.848569 0.167018 -0.021833 0.379771 4 C -0.085651 -0.077330 0.167018 4.359219 0.002222 -0.018588 5 H -0.018588 0.379771 -0.021833 0.002222 0.347120 0.000139 6 H 0.002222 -0.021833 0.379771 -0.018588 0.000139 0.347120 7 O 0.568246 -0.079303 0.004512 -0.001365 -0.001705 -0.000002 8 O -0.001365 0.004512 -0.079303 0.568246 -0.000002 -0.001705 9 O 0.194514 -0.102518 -0.102518 0.194514 0.001070 0.001070 7 8 9 1 C 0.568246 -0.001365 0.194514 2 C -0.079303 0.004512 -0.102518 3 C 0.004512 -0.079303 -0.102518 4 C -0.001365 0.568246 0.194514 5 H -0.001705 -0.000002 0.001070 6 H -0.000002 -0.001705 0.001070 7 O 8.096837 -0.000001 -0.043279 8 O -0.000001 8.096837 -0.043279 9 O -0.043279 -0.043279 8.606566 Mulliken charges: 1 1 C 0.891715 2 C -0.306510 3 C -0.306510 4 C 0.891715 5 H 0.311806 6 H 0.311806 7 O -0.543940 8 O -0.543940 9 O -0.706141 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.891715 2 C 0.005296 3 C 0.005296 4 C 0.891715 7 O -0.543940 8 O -0.543940 9 O -0.706141 Electronic spatial extent (au): = 613.4675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 4.9415 Z= 0.0000 Tot= 4.9415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8493 YY= -37.2997 ZZ= -49.5301 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7104 YY= 4.2600 ZZ= -7.9704 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 6.0631 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.4196 XXZ= 0.0000 XZZ= 0.0004 YZZ= 14.5061 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.9598 YYYY= -196.0266 ZZZZ= -569.2324 XXXY= -0.0010 XXXZ= 0.0000 YYYX= -0.0009 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.4656 XXZZ= -80.2383 YYZZ= -108.5986 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 2.753751046273D+02 E-N=-1.431783594104D+03 KE= 3.741275904040D+02 Symmetry A' KE= 2.236587275129D+02 Symmetry A" KE= 1.504688628912D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C4H2O3|KK2311|05-Dec-201 3|0||# opt freq hf/3-21g geom=connectivity||KK_maleic_HF_freq||0,1|C,- 0.0000242245,-0.1484570879,1.1405647142|C,0.0005872194,1.2696335577,0. 6579213587|C,0.0005872194,1.2696335577,-0.6579213587|C,-0.0000242245,- 0.1484570879,-1.1405647142|H,0.0009410744,2.0961935257,1.3292723954|H, 0.0009410744,2.0961935257,-1.3292723954|O,-0.0002393191,-0.5864961537, 2.2427769771|O,-0.0002393191,-0.5864961537,-2.2427769771|O,-0.00038749 6,-0.9435056836,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-375.103513 5|RMSD=6.706e-009|RMSF=7.818e-006|Dipole=0.0008915,1.9441314,0.|Quadru pole=2.7585944,3.1672154,-5.9258098,0.0001042,0.,0.|PG=CS [SG(O1),X(C4 H2O2)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 15:04:10 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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_HF_frreq.chk" ----------------- KK_maleic_HF_freq ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0000242245,-0.1484570879,1.1405647142 C,0,0.0005872194,1.2696335577,0.6579213587 C,0,0.0005872194,1.2696335577,-0.6579213587 C,0,-0.0000242245,-0.1484570879,-1.1405647142 H,0,0.0009410744,2.0961935257,1.3292723954 H,0,0.0009410744,2.0961935257,-1.3292723954 O,0,-0.0002393191,-0.5864961537,2.2427769771 O,0,-0.0002393191,-0.5864961537,-2.2427769771 O,0,-0.000387496,-0.9435056836,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.498 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1861 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3158 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0649 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.498 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0649 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.1861 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3903 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 130.4696 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 106.0832 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 123.4472 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7959 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 122.1198 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 129.0843 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.7959 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 129.0843 calculate D2E/DX2 analytically ! ! A9 A(4,3,6) 122.1198 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 130.4696 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 106.0832 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 123.4472 calculate D2E/DX2 analytically ! ! A13 A(1,9,4) 110.2419 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -179.9983 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 0.0015 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -0.0009 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) 179.999 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,4) 0.0015 calculate D2E/DX2 analytically ! ! D6 D(7,1,9,4) 179.9991 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,6) 179.9998 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,4) -179.9998 calculate D2E/DX2 analytically ! ! D10 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,8) 179.9983 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 0.0009 calculate D2E/DX2 analytically ! ! D13 D(6,3,4,8) -0.0015 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,9) -179.999 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,1) -0.0015 calculate D2E/DX2 analytically ! ! D16 D(8,4,9,1) -179.9991 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 -0.000024 -0.148457 1.140565 2 6 0 0.000587 1.269634 0.657921 3 6 0 0.000587 1.269634 -0.657921 4 6 0 -0.000024 -0.148457 -1.140565 5 1 0 0.000941 2.096194 1.329272 6 1 0 0.000941 2.096194 -1.329272 7 8 0 -0.000239 -0.586496 2.242777 8 8 0 -0.000239 -0.586496 -2.242777 9 8 0 -0.000387 -0.943506 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497974 0.000000 3 C 2.290313 1.315843 0.000000 4 C 2.281129 2.290313 1.497974 0.000000 5 H 2.252569 1.064854 2.152241 3.337447 0.000000 6 H 3.337447 2.152241 1.064854 2.252569 2.658545 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 2.308863 2.308863 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): 6.9003068 2.4523207 1.8093060 Standard basis: 3-21G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3751046273 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 2.60D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_maleic_HF_frreq.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") Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -375.103513503 A.U. after 1 cycles NFock= 1 Conv=0.92D-09 -V/T= 2.0026 Range of M.O.s used for correlation: 1 67 NBasis= 67 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 67 NOA= 25 NOB= 25 NVA= 42 NVB= 42 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=3900806. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.50D-14 3.33D-08 XBig12= 2.52D+01 3.94D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.50D-14 3.33D-08 XBig12= 1.70D+00 3.16D-01. 3 vectors produced by pass 2 Test12= 3.50D-14 3.33D-08 XBig12= 3.07D-01 2.33D-01. 3 vectors produced by pass 3 Test12= 3.50D-14 3.33D-08 XBig12= 4.26D-02 6.49D-02. 3 vectors produced by pass 4 Test12= 3.50D-14 3.33D-08 XBig12= 4.68D-03 2.30D-02. 3 vectors produced by pass 5 Test12= 3.50D-14 3.33D-08 XBig12= 2.67D-04 4.56D-03. 3 vectors produced by pass 6 Test12= 3.50D-14 3.33D-08 XBig12= 2.00D-05 1.71D-03. 3 vectors produced by pass 7 Test12= 3.50D-14 3.33D-08 XBig12= 3.87D-07 1.75D-04. 3 vectors produced by pass 8 Test12= 3.50D-14 3.33D-08 XBig12= 6.49D-09 2.15D-05. 2 vectors produced by pass 9 Test12= 3.50D-14 3.33D-08 XBig12= 8.16D-11 2.52D-06. 2 vectors produced by pass 10 Test12= 3.50D-14 3.33D-08 XBig12= 1.36D-12 3.30D-07. 1 vectors produced by pass 11 Test12= 3.50D-14 3.33D-08 XBig12= 1.81D-14 4.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.32D-16 Solved reduced A of dimension 32 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2278 ScalPx= 1.63D+00 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=3901013. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 5.83D-15 5.56D-09 XBig12= 1.33D-01 1.01D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.83D-15 5.56D-09 XBig12= 2.49D-02 7.10D-02. 15 vectors produced by pass 2 Test12= 5.83D-15 5.56D-09 XBig12= 6.31D-04 5.35D-03. 15 vectors produced by pass 3 Test12= 5.83D-15 5.56D-09 XBig12= 1.12D-05 7.91D-04. 15 vectors produced by pass 4 Test12= 5.83D-15 5.56D-09 XBig12= 9.50D-08 6.15D-05. 15 vectors produced by pass 5 Test12= 5.83D-15 5.56D-09 XBig12= 1.02D-09 7.57D-06. 15 vectors produced by pass 6 Test12= 5.83D-15 5.56D-09 XBig12= 9.17D-12 5.75D-07. 10 vectors produced by pass 7 Test12= 5.83D-15 5.56D-09 XBig12= 9.66D-14 5.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 115 with 15 vectors. Isotropic polarizability for W= 0.000000 37.48 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.54920 -20.50771 -20.50728 -11.38166 -11.38076 Alpha occ. eigenvalues -- -11.25973 -11.25964 -1.53419 -1.47273 -1.42139 Alpha occ. eigenvalues -- -1.16633 -0.96177 -0.86325 -0.83343 -0.73608 Alpha occ. eigenvalues -- -0.70384 -0.68710 -0.67420 -0.64493 -0.60630 Alpha occ. eigenvalues -- -0.58453 -0.50049 -0.49933 -0.46724 -0.44750 Alpha virt. eigenvalues -- 0.02548 0.21102 0.24738 0.25836 0.29866 Alpha virt. eigenvalues -- 0.33598 0.37919 0.41161 0.53626 0.53658 Alpha virt. eigenvalues -- 0.64370 0.68238 0.86478 0.86619 0.96331 Alpha virt. eigenvalues -- 0.96853 0.97567 0.97633 1.05170 1.06305 Alpha virt. eigenvalues -- 1.08584 1.17241 1.24278 1.27271 1.30135 Alpha virt. eigenvalues -- 1.42453 1.55317 1.74139 1.76863 1.77957 Alpha virt. eigenvalues -- 1.87358 1.87510 1.89772 1.94638 1.96166 Alpha virt. eigenvalues -- 1.99197 2.10288 2.22940 2.49909 3.49013 Alpha virt. eigenvalues -- 3.75723 3.89744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.359219 0.167018 -0.077330 -0.085651 -0.018588 0.002222 2 C 0.167018 5.848569 0.187624 -0.077330 0.379771 -0.021833 3 C -0.077330 0.187624 5.848569 0.167018 -0.021833 0.379771 4 C -0.085651 -0.077330 0.167018 4.359219 0.002222 -0.018588 5 H -0.018588 0.379771 -0.021833 0.002222 0.347120 0.000139 6 H 0.002222 -0.021833 0.379771 -0.018588 0.000139 0.347120 7 O 0.568246 -0.079303 0.004512 -0.001365 -0.001705 -0.000002 8 O -0.001365 0.004512 -0.079303 0.568246 -0.000002 -0.001705 9 O 0.194514 -0.102518 -0.102518 0.194514 0.001070 0.001070 7 8 9 1 C 0.568246 -0.001365 0.194514 2 C -0.079303 0.004512 -0.102518 3 C 0.004512 -0.079303 -0.102518 4 C -0.001365 0.568246 0.194514 5 H -0.001705 -0.000002 0.001070 6 H -0.000002 -0.001705 0.001070 7 O 8.096837 -0.000001 -0.043279 8 O -0.000001 8.096837 -0.043279 9 O -0.043279 -0.043279 8.606566 Mulliken charges: 1 1 C 0.891715 2 C -0.306510 3 C -0.306510 4 C 0.891715 5 H 0.311806 6 H 0.311806 7 O -0.543940 8 O -0.543940 9 O -0.706141 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.891715 2 C 0.005296 3 C 0.005296 4 C 0.891715 7 O -0.543940 8 O -0.543940 9 O -0.706141 APT charges: 1 1 C 1.184695 2 C -0.143418 3 C -0.143418 4 C 1.184695 5 H 0.125014 6 H 0.125014 7 O -0.715308 8 O -0.715308 9 O -0.901968 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.184695 2 C -0.018404 3 C -0.018404 4 C 1.184695 7 O -0.715308 8 O -0.715308 9 O -0.901968 Electronic spatial extent (au): = 613.4675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 4.9415 Z= 0.0000 Tot= 4.9415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8493 YY= -37.2997 ZZ= -49.5301 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7104 YY= 4.2600 ZZ= -7.9704 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 6.0631 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.4196 XXZ= 0.0000 XZZ= 0.0004 YZZ= 14.5061 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.9598 YYYY= -196.0266 ZZZZ= -569.2324 XXXY= -0.0010 XXXZ= 0.0000 YYYX= -0.0009 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.4656 XXZZ= -80.2383 YYZZ= -108.5986 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 2.753751046273D+02 E-N=-1.431783594161D+03 KE= 3.741275904158D+02 Symmetry A' KE= 2.236587275274D+02 Symmetry A" KE= 1.504688628884D+02 Exact polarizability: 13.664 0.000 32.684 0.000 0.000 66.095 Approx polarizability: 12.632 0.000 29.262 0.000 0.000 65.178 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 --- -2.4307 -2.0930 -0.4790 0.0008 0.0049 0.1423 Low frequencies --- 185.7267 321.4007 427.3877 Diagonal vibrational polarizability: 5.7852910 6.7391242 9.5724772 Diagonal vibrational hyperpolarizability: 0.0026993 41.2416976 -0.0000016 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 -- 185.7267 321.4007 427.3877 Red. masses -- 15.7644 4.0152 12.8540 Frc consts -- 0.3204 0.2444 1.3834 IR Inten -- 1.6308 0.0000 16.2144 Raman Activ -- 0.0434 3.5494 2.0205 Depolar (P) -- 0.7500 0.7500 0.7442 Depolar (U) -- 0.8571 0.8571 0.8534 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 0.13 0.00 0.00 0.00 -0.12 0.01 2 6 0.07 0.00 0.00 0.30 0.00 0.00 0.00 -0.24 -0.02 3 6 0.07 0.00 0.00 -0.30 0.00 0.00 0.00 -0.24 0.02 4 6 0.10 0.00 0.00 -0.13 0.00 0.00 0.00 -0.12 -0.01 5 1 -0.06 0.00 0.00 0.61 0.00 0.00 0.00 -0.29 0.03 6 1 -0.06 0.00 0.00 -0.61 0.00 0.00 0.00 -0.29 -0.03 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 0.71 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 0.00 4 5 6 A" A' A' Frequencies -- 589.7485 694.0840 719.6061 Red. masses -- 4.7315 11.4080 2.7497 Frc consts -- 0.9696 3.2381 0.8389 IR Inten -- 2.5289 0.1565 5.6013 Raman Activ -- 0.3211 6.6992 0.5384 Depolar (P) -- 0.7500 0.2420 0.7500 Depolar (U) -- 0.8571 0.3897 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 -0.13 0.00 0.01 0.39 0.24 0.00 0.00 2 6 0.00 -0.18 0.17 0.00 -0.03 0.03 0.00 0.00 0.00 3 6 0.00 0.18 0.17 0.00 -0.03 -0.03 0.00 0.00 0.00 4 6 0.00 0.11 -0.13 0.00 0.01 -0.39 0.24 0.00 0.00 5 1 0.00 -0.40 0.44 0.00 0.21 -0.26 -0.65 0.00 0.00 6 1 0.00 0.40 0.44 0.00 0.21 0.26 -0.65 0.00 0.00 7 8 0.00 0.23 0.01 0.00 -0.13 0.43 -0.07 0.00 0.00 8 8 0.00 -0.23 0.01 0.00 -0.13 -0.43 -0.07 0.00 0.00 9 8 0.00 0.00 -0.13 0.00 0.26 0.00 -0.15 0.00 0.00 7 8 9 A" A" A' Frequencies -- 781.6121 845.6544 897.2776 Red. masses -- 9.2363 6.4462 9.4582 Frc consts -- 3.3245 2.7160 4.4866 IR Inten -- 20.1199 0.0000 3.1293 Raman Activ -- 0.0449 15.1748 8.8185 Depolar (P) -- 0.7500 0.7500 0.4432 Depolar (U) -- 0.8571 0.8571 0.6141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.36 -0.03 0.45 0.00 0.00 0.00 -0.10 0.06 2 6 0.00 0.20 0.34 -0.18 0.00 0.00 0.00 0.46 0.01 3 6 0.00 -0.20 0.34 0.18 0.00 0.00 0.00 0.46 -0.01 4 6 0.00 -0.36 -0.03 -0.45 0.00 0.00 0.00 -0.10 -0.06 5 1 0.00 0.24 0.30 -0.51 0.00 0.00 0.00 0.36 0.16 6 1 0.00 -0.24 0.30 0.51 0.00 0.00 0.00 0.36 -0.16 7 8 0.00 0.04 -0.24 -0.11 0.00 0.00 0.00 -0.06 0.11 8 8 0.00 -0.04 -0.24 0.11 0.00 0.00 0.00 -0.06 -0.11 9 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.46 0.00 10 11 12 A" A' A" Frequencies -- 1001.7645 1005.9085 1134.9434 Red. masses -- 6.5084 1.7377 5.3869 Frc consts -- 3.8482 1.0360 4.0882 IR Inten -- 75.6112 158.7414 95.4568 Raman Activ -- 2.6183 4.3564 8.2325 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.08 -0.13 0.00 0.00 0.00 0.27 0.17 2 6 0.00 -0.22 -0.07 0.12 0.00 0.00 0.00 -0.20 -0.10 3 6 0.00 0.22 -0.07 0.12 0.00 0.00 0.00 0.20 -0.10 4 6 0.00 -0.07 -0.08 -0.13 0.00 0.00 0.00 -0.27 0.17 5 1 0.00 -0.49 0.25 -0.68 0.00 0.00 0.00 -0.50 0.25 6 1 0.00 0.49 0.25 -0.68 0.00 0.00 0.00 0.50 0.25 7 8 0.00 -0.04 -0.15 0.03 0.00 0.00 0.00 -0.04 0.05 8 8 0.00 0.04 -0.15 0.03 0.00 0.00 0.00 0.04 0.05 9 8 0.00 0.00 0.48 0.04 0.00 0.00 0.00 0.00 -0.24 13 14 15 A" A' A' Frequencies -- 1174.8630 1188.4820 1321.0708 Red. masses -- 1.3616 1.4211 3.3262 Frc consts -- 1.1073 1.1827 3.4202 IR Inten -- 0.0000 74.7415 155.5060 Raman Activ -- 6.4723 9.8900 17.5565 Depolar (P) -- 0.7500 0.6401 0.3071 Depolar (U) -- 0.8571 0.7806 0.4699 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 -0.08 -0.03 0.00 0.26 0.10 2 6 -0.13 0.00 0.00 0.00 0.05 0.04 0.00 -0.06 0.05 3 6 0.13 0.00 0.00 0.00 0.05 -0.04 0.00 -0.06 -0.05 4 6 -0.02 0.00 0.00 0.00 -0.08 0.03 0.00 0.26 -0.10 5 1 0.70 0.00 0.00 0.00 -0.38 0.58 0.00 -0.41 0.48 6 1 -0.70 0.00 0.00 0.00 -0.38 -0.58 0.00 -0.41 -0.48 7 8 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.04 -0.01 8 8 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.04 0.01 9 8 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.16 0.00 16 17 18 A" A' A" Frequencies -- 1464.7208 1807.0016 2011.9379 Red. masses -- 1.5393 6.3691 12.9055 Frc consts -- 1.9457 12.2531 30.7790 IR Inten -- 7.2691 0.8631 656.9957 Raman Activ -- 2.2486 55.0800 28.0540 Depolar (P) -- 0.7500 0.2128 0.7500 Depolar (U) -- 0.8571 0.3509 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.03 0.01 0.00 -0.25 0.52 2 6 0.00 0.14 -0.06 0.00 -0.04 0.49 0.00 0.01 -0.05 3 6 0.00 -0.14 -0.06 0.00 -0.04 -0.49 0.00 -0.01 -0.05 4 6 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 0.25 0.52 5 1 0.00 -0.37 0.58 0.00 0.51 -0.04 0.00 -0.08 0.08 6 1 0.00 0.37 0.58 0.00 0.51 0.04 0.00 0.08 0.08 7 8 0.00 -0.01 0.02 0.00 0.03 -0.04 0.00 0.15 -0.35 8 8 0.00 0.01 0.02 0.00 0.03 0.04 0.00 -0.15 -0.35 9 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 19 20 21 A' A" A' Frequencies -- 2099.3408 3454.6489 3479.0248 Red. masses -- 12.4247 1.0909 1.1104 Frc consts -- 32.2628 7.6707 7.9187 IR Inten -- 65.7048 4.2407 3.0235 Raman Activ -- 109.0029 53.8894 81.4905 Depolar (P) -- 0.2679 0.7500 0.1111 Depolar (U) -- 0.4225 0.8571 0.2001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.21 0.55 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.06 0.00 -0.05 -0.04 0.00 -0.05 -0.05 3 6 0.00 0.03 0.06 0.00 0.05 -0.04 0.00 -0.05 0.05 4 6 0.00 -0.21 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.10 0.13 0.00 0.55 0.44 0.00 0.55 0.45 6 1 0.00 -0.10 -0.13 0.00 -0.55 0.44 0.00 0.55 -0.45 7 8 0.00 0.13 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.13 0.32 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.02 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 -- 261.54507 735.93197 997.47704 X 0.00000 0.00001 1.00000 Y 0.00000 1.00000 -0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33116 0.11769 0.08683 Rotational constants (GHZ): 6.90031 2.45232 1.80931 Zero-point vibrational energy 159140.4 (Joules/Mol) 38.03548 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 267.22 462.42 614.91 848.52 998.63 (Kelvin) 1035.35 1124.56 1216.71 1290.98 1441.31 1447.28 1632.93 1690.36 1709.96 1900.72 2107.40 2599.87 2894.73 3020.48 4970.46 5005.53 Zero-point correction= 0.060613 (Hartree/Particle) Thermal correction to Energy= 0.065446 Thermal correction to Enthalpy= 0.066390 Thermal correction to Gibbs Free Energy= 0.031789 Sum of electronic and zero-point Energies= -375.042900 Sum of electronic and thermal Energies= -375.038067 Sum of electronic and thermal Enthalpies= -375.037123 Sum of electronic and thermal Free Energies= -375.071725 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.068 17.013 72.825 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.754 Vibrational 39.291 11.052 6.413 Vibration 1 0.632 1.859 2.270 Vibration 2 0.707 1.633 1.303 Vibration 3 0.789 1.411 0.867 Vibration 4 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.238893D-14 -14.621796 -33.667930 Total V=0 0.181289D+14 13.258370 30.528526 Vib (Bot) 0.399408D-27 -27.398583 -63.087569 Vib (Bot) 1 0.107926D+01 0.033128 0.076279 Vib (Bot) 2 0.584395D+00 -0.233294 -0.537179 Vib (Bot) 3 0.408513D+00 -0.388795 -0.895233 Vib (Bot) 4 0.255858D+00 -0.592001 -1.363133 Vib (V=0) 0.303098D+01 0.481584 1.108887 Vib (V=0) 1 0.168946D+01 0.227747 0.524408 Vib (V=0) 2 0.126910D+01 0.103496 0.238309 Vib (V=0) 3 0.114566D+01 0.059057 0.135985 Vib (V=0) 4 0.106166D+01 0.025986 0.059835 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.156852D+06 5.195490 11.963058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006534 -0.000008923 -0.000009918 2 6 0.000002017 0.000008811 -0.000001904 3 6 0.000002017 0.000008811 0.000001904 4 6 -0.000006534 -0.000008923 0.000009918 5 1 -0.000000053 -0.000003981 0.000012102 6 1 -0.000000053 -0.000003981 -0.000012102 7 8 0.000002485 0.000000427 0.000017743 8 8 0.000002485 0.000000427 -0.000017743 9 8 0.000004171 0.000007332 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017743 RMS 0.000007818 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016331 RMS 0.000006696 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 --- 0.01405 0.01699 0.02653 0.02838 0.06953 Eigenvalues --- 0.07245 0.11077 0.12167 0.15648 0.21416 Eigenvalues --- 0.23231 0.25575 0.29623 0.35682 0.37408 Eigenvalues --- 0.39181 0.42324 0.42384 0.69529 1.05401 Eigenvalues --- 1.07094 Angle between quadratic step and forces= 40.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005306 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83076 0.00001 0.00000 0.00003 0.00003 2.83079 R2 2.24134 0.00002 0.00000 0.00001 0.00001 2.24135 R3 2.62732 0.00000 0.00000 -0.00001 -0.00001 2.62732 R4 2.48658 0.00001 0.00000 0.00001 0.00001 2.48659 R5 2.01228 0.00000 0.00000 0.00001 0.00001 2.01229 R6 2.83076 0.00001 0.00000 0.00003 0.00003 2.83079 R7 2.01228 0.00000 0.00000 0.00001 0.00001 2.01229 R8 2.24134 0.00002 0.00000 0.00001 0.00001 2.24135 R9 2.62732 0.00000 0.00000 -0.00001 -0.00001 2.62732 A1 2.27712 -0.00001 0.00000 -0.00004 -0.00004 2.27708 A2 1.85150 0.00000 0.00000 0.00001 0.00001 1.85151 A3 2.15456 0.00001 0.00000 0.00003 0.00003 2.15459 A4 1.89885 0.00000 0.00000 -0.00001 -0.00001 1.89884 A5 2.13139 -0.00001 0.00000 -0.00011 -0.00011 2.13129 A6 2.25295 0.00001 0.00000 0.00011 0.00011 2.25306 A7 1.89885 0.00000 0.00000 -0.00001 -0.00001 1.89884 A8 2.25295 0.00001 0.00000 0.00011 0.00011 2.25306 A9 2.13139 -0.00001 0.00000 -0.00011 -0.00011 2.13129 A10 2.27712 -0.00001 0.00000 -0.00004 -0.00004 2.27708 A11 1.85150 0.00000 0.00000 0.00001 0.00001 1.85151 A12 2.15456 0.00001 0.00000 0.00003 0.00003 2.15459 A13 1.92408 0.00001 0.00000 0.00000 0.00000 1.92409 D1 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D4 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D5 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -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 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D12 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D13 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D14 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D15 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D16 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-3.935887D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.498 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1861 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3903 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3158 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0649 -DE/DX = 0.0 ! ! R6 R(3,4) 1.498 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0649 -DE/DX = 0.0 ! ! R8 R(4,8) 1.1861 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3903 -DE/DX = 0.0 ! ! A1 A(2,1,7) 130.4696 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.0832 -DE/DX = 0.0 ! ! A3 A(7,1,9) 123.4472 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7959 -DE/DX = 0.0 ! ! A5 A(1,2,5) 122.1198 -DE/DX = 0.0 ! ! A6 A(3,2,5) 129.0843 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7959 -DE/DX = 0.0 ! ! A8 A(2,3,6) 129.0843 -DE/DX = 0.0 ! ! A9 A(4,3,6) 122.1198 -DE/DX = 0.0 ! ! A10 A(3,4,8) 130.4696 -DE/DX = 0.0 ! ! A11 A(3,4,9) 106.0832 -DE/DX = 0.0 ! ! A12 A(8,4,9) 123.4472 -DE/DX = 0.0 ! ! A13 A(1,9,4) 110.2419 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0017 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 0.0015 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.0009 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 179.999 -DE/DX = 0.0 ! ! D5 D(2,1,9,4) 0.0015 -DE/DX = 0.0 ! ! D6 D(7,1,9,4) -180.0009 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) 179.9998 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) 180.0002 -DE/DX = 0.0 ! ! D10 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,8) -180.0017 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0009 -DE/DX = 0.0 ! ! D13 D(6,3,4,8) -0.0015 -DE/DX = 0.0 ! ! D14 D(6,3,4,9) -179.999 -DE/DX = 0.0 ! ! D15 D(3,4,9,1) -0.0015 -DE/DX = 0.0 ! ! D16 D(8,4,9,1) 180.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RHF|3-21G|C4H2O3|KK2311|05-Dec-201 3|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||K K_maleic_HF_freq||0,1|C,-0.0000242245,-0.1484570879,1.1405647142|C,0.0 005872194,1.2696335577,0.6579213587|C,0.0005872194,1.2696335577,-0.657 9213587|C,-0.0000242245,-0.1484570879,-1.1405647142|H,0.0009410744,2.0 961935257,1.3292723954|H,0.0009410744,2.0961935257,-1.3292723954|O,-0. 0002393191,-0.5864961537,2.2427769771|O,-0.0002393191,-0.5864961537,-2 .2427769771|O,-0.000387496,-0.9435056836,0.||Version=EM64W-G09RevD.01| State=1-A'|HF=-375.1035135|RMSD=9.175e-010|RMSF=7.818e-006|ZeroPoint=0 .0606134|Thermal=0.0654462|Dipole=0.0008915,1.9441313,0.|DipoleDeriv=0 .5981918,0.0002381,-0.0000708,0.0002323,1.1350608,-0.1767204,-0.000042 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.03487504,-0.10543205,0.00001484,0.03487504,-0.10543201,0.,-0.00000002 ,0.48692772||0.00000653,0.00000892,0.00000992,-0.00000202,-0.00000881, 0.00000190,-0.00000202,-0.00000881,-0.00000190,0.00000653,0.00000892,- 0.00000992,0.00000005,0.00000398,-0.00001210,0.00000005,0.00000398,0.0 0001210,-0.00000249,-0.00000043,-0.00001774,-0.00000249,-0.00000043,0. 00001774,-0.00000417,-0.00000733,0.|||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 15:04:18 2013.