Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4452. 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 16-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\maleic acid energy cal.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.76732 -1.24707 0.1402 H -2.57758 -0.22 -0.09223 H -3.82672 -1.39696 0.15046 C -2.12084 -1.66062 1.44718 H -2.27324 -0.93488 2.21853 H -2.49136 -2.60179 1.79621 C -0.67755 -1.83995 0.9975 C -1.99535 -2.12043 -0.83896 O -0.62214 -2.31963 -0.38146 O 0.32965 -1.60297 1.71371 O -2.47555 -2.60784 -1.89509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.5156 estimate D2E/DX2 ! ! R4 R(1,8) 1.5223 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.5223 estimate D2E/DX2 ! ! R8 R(7,9) 1.4611 estimate D2E/DX2 ! ! R9 R(7,10) 1.2584 estimate D2E/DX2 ! ! R10 R(8,9) 1.4611 estimate D2E/DX2 ! ! R11 R(8,11) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.1874 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.9372 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.7256 estimate D2E/DX2 ! ! A4 A(3,1,4) 112.0753 estimate D2E/DX2 ! ! A5 A(3,1,8) 115.3329 estimate D2E/DX2 ! ! A6 A(4,1,8) 100.4755 estimate D2E/DX2 ! ! A7 A(1,4,5) 112.0753 estimate D2E/DX2 ! ! A8 A(1,4,6) 111.9372 estimate D2E/DX2 ! ! A9 A(1,4,7) 100.4755 estimate D2E/DX2 ! ! A10 A(5,4,6) 108.1874 estimate D2E/DX2 ! ! A11 A(5,4,7) 115.3329 estimate D2E/DX2 ! ! A12 A(6,4,7) 108.7256 estimate D2E/DX2 ! ! A13 A(4,7,9) 110.6969 estimate D2E/DX2 ! ! A14 A(4,7,10) 124.6471 estimate D2E/DX2 ! ! A15 A(9,7,10) 124.6555 estimate D2E/DX2 ! ! A16 A(1,8,9) 110.6969 estimate D2E/DX2 ! ! A17 A(1,8,11) 124.6471 estimate D2E/DX2 ! ! A18 A(9,8,11) 124.6555 estimate D2E/DX2 ! ! A19 A(7,9,8) 102.4231 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 44.8327 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 166.5984 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -78.1604 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -76.933 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 44.8327 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 160.0738 estimate D2E/DX2 ! ! D7 D(8,1,4,5) 160.0738 estimate D2E/DX2 ! ! D8 D(8,1,4,6) -78.1604 estimate D2E/DX2 ! ! D9 D(8,1,4,7) 37.0807 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 84.7384 estimate D2E/DX2 ! ! D11 D(2,1,8,11) -95.4966 estimate D2E/DX2 ! ! D12 D(3,1,8,9) -153.5861 estimate D2E/DX2 ! ! D13 D(3,1,8,11) 26.1789 estimate D2E/DX2 ! ! D14 D(4,1,8,9) -32.8963 estimate D2E/DX2 ! ! D15 D(4,1,8,11) 146.8686 estimate D2E/DX2 ! ! D16 D(1,4,7,9) -32.8963 estimate D2E/DX2 ! ! D17 D(1,4,7,10) 146.8686 estimate D2E/DX2 ! ! D18 D(5,4,7,9) -153.5861 estimate D2E/DX2 ! ! D19 D(5,4,7,10) 26.1789 estimate D2E/DX2 ! ! D20 D(6,4,7,9) 84.7384 estimate D2E/DX2 ! ! D21 D(6,4,7,10) -95.4966 estimate D2E/DX2 ! ! D22 D(4,7,9,8) 12.8509 estimate D2E/DX2 ! ! D23 D(10,7,9,8) -166.914 estimate D2E/DX2 ! ! D24 D(1,8,9,7) 12.8509 estimate D2E/DX2 ! ! D25 D(11,8,9,7) -166.914 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 65 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767323 -1.247066 0.140204 2 1 0 -2.577576 -0.219997 -0.092229 3 1 0 -3.826722 -1.396959 0.150461 4 6 0 -2.120842 -1.660618 1.447179 5 1 0 -2.273238 -0.934882 2.218530 6 1 0 -2.491356 -2.601787 1.796207 7 6 0 -0.677550 -1.839950 0.997496 8 6 0 -1.995347 -2.120427 -0.838961 9 8 0 -0.622140 -2.319626 -0.381462 10 8 0 0.329647 -1.602965 1.713711 11 8 0 -2.475546 -2.607840 -1.895090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.733351 0.000000 4 C 1.515634 2.157260 2.158939 0.000000 5 H 2.158939 2.437886 2.627496 1.070000 0.000000 6 H 2.157260 3.040814 2.437886 1.070000 1.733351 7 C 2.335297 2.724306 3.291048 1.522323 2.203700 8 C 1.522323 2.123259 2.203700 2.335297 3.291048 9 O 2.454451 2.883717 3.376922 2.454451 3.376922 10 O 3.491964 3.691336 4.445401 2.465616 2.734262 11 O 2.465616 2.993745 2.734262 3.491964 4.445401 6 7 8 9 10 6 H 0.000000 7 C 2.123259 0.000000 8 C 2.724306 2.277682 0.000000 9 O 2.883717 1.461056 1.461056 0.000000 10 O 2.993745 1.258400 3.491347 2.410239 0.000000 11 O 3.691336 3.491347 1.258400 2.410239 4.679992 11 11 O 0.000000 Stoichiometry C4H4O3 Framework group C2[C2(O),X(C4H4O2)] Deg. of freedom 14 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316737 -0.688451 -1.192947 2 1 0 1.379329 -0.639601 -1.308760 3 1 0 -0.075535 -1.311575 -1.969310 4 6 0 -0.316737 0.688451 -1.192947 5 1 0 0.075535 1.311575 -1.969310 6 1 0 -1.379329 0.639601 -1.308760 7 6 0 0.000000 1.138841 0.226311 8 6 0 0.000000 -1.138841 0.226311 9 8 0 0.000000 0.000000 1.141585 10 8 0 0.234371 2.328229 0.563944 11 8 0 -0.234371 -2.328229 0.563944 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9646162 2.2145237 1.6959980 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 190.1656652427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892191. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=7.86D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.148369968660 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 0.9941 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.52416 -1.42444 -1.36685 -1.28752 -1.01562 Alpha occ. eigenvalues -- -0.85056 -0.83364 -0.69165 -0.68122 -0.63168 Alpha occ. eigenvalues -- -0.59869 -0.58803 -0.56873 -0.54757 -0.53245 Alpha occ. eigenvalues -- -0.49344 -0.46889 -0.44024 -0.43366 Alpha virt. eigenvalues -- -0.00585 0.01042 0.03251 0.05927 0.08581 Alpha virt. eigenvalues -- 0.09392 0.10897 0.12979 0.13486 0.14170 Alpha virt. eigenvalues -- 0.15999 0.19956 0.20473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.193531 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870690 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861864 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.193531 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861864 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870690 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.711504 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.711504 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.216319 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.254251 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.254251 Mulliken charges: 1 1 C -0.193531 2 H 0.129310 3 H 0.138136 4 C -0.193531 5 H 0.138136 6 H 0.129310 7 C 0.288496 8 C 0.288496 9 O -0.216319 10 O -0.254251 11 O -0.254251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073915 4 C 0.073915 7 C 0.288496 8 C 0.288496 9 O -0.216319 10 O -0.254251 11 O -0.254251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.1065 Tot= 4.1065 N-N= 1.901656652427D+02 E-N=-3.255904016386D+02 KE=-2.507958051490D+01 Symmetry A KE=-1.393889562325D+01 Symmetry B KE=-1.114068489165D+01 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 0.023272200 -0.034403844 0.000610440 2 1 0.006948442 0.035984427 -0.008126193 3 1 -0.032591762 -0.010152667 -0.005174231 4 6 0.024512171 0.011696783 -0.031431372 5 1 0.002832631 0.024294160 0.024368879 6 1 -0.012929426 -0.033142273 0.011983929 7 6 0.054465863 0.001236664 0.029092795 8 6 -0.011692676 -0.021562417 -0.056681512 9 8 -0.053625537 0.025482773 0.034588486 10 8 -0.055012229 -0.023780464 -0.066253198 11 8 0.053820323 0.024346856 0.067021977 ------------------------------------------------------------------- Cartesian Forces: Max 0.067021977 RMS 0.033469451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086216838 RMS 0.023301362 Search for a local minimum. Step number 1 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00568 0.00570 0.00819 0.00847 0.04424 Eigenvalues --- 0.04560 0.05924 0.06291 0.07673 0.07830 Eigenvalues --- 0.08021 0.10267 0.21740 0.22787 0.25000 Eigenvalues --- 0.25000 0.28737 0.29509 0.29746 0.35510 Eigenvalues --- 0.35937 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.80209 0.80209 RFO step: Lambda=-5.84415078D-02 EMin= 5.68394157D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.06349270 RMS(Int)= 0.00273852 Iteration 2 RMS(Cart)= 0.00315347 RMS(Int)= 0.00046795 Iteration 3 RMS(Cart)= 0.00000692 RMS(Int)= 0.00046793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046793 ClnCor: largest displacement from symmetrization is 2.02D-14 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.03754 0.00000 0.07384 0.07384 2.09585 R2 2.02201 0.03364 0.00000 0.06618 0.06618 2.08819 R3 2.86413 0.01586 0.00000 0.04334 0.04303 2.90716 R4 2.87677 -0.00680 0.00000 -0.01392 -0.01421 2.86256 R5 2.02201 0.03364 0.00000 0.06618 0.06618 2.08819 R6 2.02201 0.03754 0.00000 0.07384 0.07384 2.09585 R7 2.87677 -0.00680 0.00000 -0.01392 -0.01421 2.86256 R8 2.76100 -0.05093 0.00000 -0.10594 -0.10545 2.65555 R9 2.37803 -0.08622 0.00000 -0.08490 -0.08490 2.29313 R10 2.76100 -0.05093 0.00000 -0.10594 -0.10545 2.65555 R11 2.37803 -0.08622 0.00000 -0.08490 -0.08490 2.29313 A1 1.88823 0.00000 0.00000 0.00785 0.00760 1.89583 A2 1.95367 -0.00074 0.00000 -0.01221 -0.01195 1.94172 A3 1.89762 -0.00092 0.00000 -0.01675 -0.01678 1.88084 A4 1.95608 0.00710 0.00000 0.03083 0.03100 1.98708 A5 2.01294 0.00112 0.00000 -0.00820 -0.00774 2.00520 A6 1.75363 -0.00705 0.00000 -0.00428 -0.00547 1.74816 A7 1.95608 0.00710 0.00000 0.03083 0.03100 1.98708 A8 1.95367 -0.00074 0.00000 -0.01221 -0.01195 1.94172 A9 1.75363 -0.00705 0.00000 -0.00428 -0.00547 1.74816 A10 1.88823 0.00000 0.00000 0.00785 0.00760 1.89583 A11 2.01294 0.00112 0.00000 -0.00820 -0.00774 2.00520 A12 1.89762 -0.00092 0.00000 -0.01675 -0.01678 1.88084 A13 1.93203 -0.00499 0.00000 -0.00856 -0.00861 1.92342 A14 2.17550 0.03029 0.00000 0.08061 0.08055 2.25605 A15 2.17565 -0.02530 0.00000 -0.07212 -0.07214 2.10351 A16 1.93203 -0.00499 0.00000 -0.00856 -0.00861 1.92342 A17 2.17550 0.03029 0.00000 0.08061 0.08055 2.25605 A18 2.17565 -0.02530 0.00000 -0.07212 -0.07214 2.10351 A19 1.78762 0.02692 0.00000 0.06625 0.06728 1.85490 D1 0.78248 -0.00148 0.00000 -0.02484 -0.02489 0.75759 D2 2.90769 0.00313 0.00000 -0.00115 -0.00101 2.90668 D3 -1.36416 -0.00198 0.00000 -0.02747 -0.02753 -1.39169 D4 -1.34273 -0.00608 0.00000 -0.04853 -0.04876 -1.39150 D5 0.78248 -0.00148 0.00000 -0.02484 -0.02489 0.75759 D6 2.79382 -0.00658 0.00000 -0.05116 -0.05140 2.74241 D7 2.79382 -0.00658 0.00000 -0.05116 -0.05140 2.74241 D8 -1.36416 -0.00198 0.00000 -0.02747 -0.02753 -1.39169 D9 0.64718 -0.00708 0.00000 -0.05379 -0.05405 0.59313 D10 1.47896 0.00042 0.00000 0.02512 0.02521 1.50417 D11 -1.66673 -0.00035 0.00000 0.00793 0.00743 -1.65930 D12 -2.68058 0.00049 0.00000 0.01688 0.01723 -2.66335 D13 0.45691 -0.00029 0.00000 -0.00031 -0.00055 0.45636 D14 -0.57415 0.00499 0.00000 0.04737 0.04733 -0.52682 D15 2.56334 0.00422 0.00000 0.03017 0.02955 2.59289 D16 -0.57415 0.00499 0.00000 0.04737 0.04733 -0.52682 D17 2.56334 0.00422 0.00000 0.03017 0.02955 2.59289 D18 -2.68058 0.00049 0.00000 0.01688 0.01723 -2.66335 D19 0.45691 -0.00029 0.00000 -0.00031 -0.00055 0.45636 D20 1.47896 0.00042 0.00000 0.02512 0.02521 1.50417 D21 -1.66673 -0.00035 0.00000 0.00793 0.00743 -1.65930 D22 0.22429 0.00046 0.00000 -0.01272 -0.01303 0.21127 D23 -2.91320 0.00108 0.00000 0.00405 0.00254 -2.91066 D24 0.22429 0.00046 0.00000 -0.01272 -0.01303 0.21127 D25 -2.91320 0.00108 0.00000 0.00405 0.00254 -2.91066 Item Value Threshold Converged? Maximum Force 0.086217 0.000450 NO RMS Force 0.023301 0.000300 NO Maximum Displacement 0.263536 0.001800 NO RMS Displacement 0.063526 0.001200 NO Predicted change in Energy=-3.181752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790530 -1.251387 0.137275 2 1 0 -2.599117 -0.187163 -0.109384 3 1 0 -3.881223 -1.427617 0.117199 4 6 0 -2.121103 -1.645145 1.465245 5 1 0 -2.241246 -0.893527 2.266311 6 1 0 -2.501583 -2.619525 1.833853 7 6 0 -0.696315 -1.853386 0.994884 8 6 0 -1.989611 -2.100799 -0.827946 9 8 0 -0.685077 -2.289719 -0.340867 10 8 0 0.343900 -1.676166 1.594106 11 8 0 -2.336089 -2.607681 -1.874628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109077 0.000000 3 H 1.105021 1.798294 0.000000 4 C 1.538402 2.198560 2.227682 0.000000 5 H 2.227682 2.504186 2.755622 1.105021 0.000000 6 H 2.198560 3.114813 2.504186 1.109077 1.798294 7 C 2.341716 2.759776 3.330953 1.514802 2.219160 8 C 1.514802 2.133033 2.219160 2.341716 3.330953 9 O 2.395764 2.852696 3.341914 2.395764 3.341914 10 O 3.482448 3.712190 4.482710 2.468563 2.783409 11 O 2.468563 3.007354 2.783409 3.482448 4.482710 6 7 8 9 10 6 H 0.000000 7 C 2.133033 0.000000 8 C 2.759776 2.248674 0.000000 9 O 2.852696 1.405256 1.405256 0.000000 10 O 3.007354 1.213474 3.389973 2.275821 0.000000 11 O 3.712190 3.389973 1.213474 2.275821 4.481314 11 11 O 0.000000 Stoichiometry C4H4O3 Framework group C2[C2(O),X(C4H4O2)] Deg. of freedom 14 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372119 -0.673200 -1.219143 2 1 0 1.465016 -0.528437 -1.340273 3 1 0 0.021347 -1.377646 -1.994892 4 6 0 -0.372119 0.673200 -1.219143 5 1 0 -0.021347 1.377646 -1.994892 6 1 0 -1.465016 0.528437 -1.340273 7 6 0 -0.120059 1.117909 0.206803 8 6 0 0.120059 -1.117909 0.206803 9 8 0 0.000000 0.000000 1.049780 10 8 0 0.000000 2.240657 0.651260 11 8 0 0.000000 -2.240657 0.651260 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8424127 2.3631183 1.7697995 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 192.0603563208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\maleic acid energy cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998794 0.000000 0.000000 -0.049094 Ang= -5.63 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892191. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=2.30D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.177553655073 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9930 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 0.005472209 -0.010026759 0.010554323 2 1 -0.000435028 0.008172861 -0.000217937 3 1 -0.004104666 -0.004945659 -0.001657246 4 6 -0.001294736 0.008041631 -0.013248794 5 1 0.003269539 0.005342510 0.002195904 6 1 -0.004654618 -0.005754269 0.003500760 7 6 -0.007691445 -0.000420108 0.010391782 8 6 -0.009599548 0.008636761 0.000760913 9 8 -0.004389081 0.002085685 0.002830958 10 8 0.014091124 -0.004470860 -0.004676461 11 8 0.009336251 -0.006661793 -0.010434202 ------------------------------------------------------------------- Cartesian Forces: Max 0.014091124 RMS 0.006860149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016815763 RMS 0.005179629 Search for a local minimum. Step number 2 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.92D-02 DEPred=-3.18D-02 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0022D+00 Trust test= 9.17D-01 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.00554 0.00812 0.00815 0.04390 Eigenvalues --- 0.04444 0.05897 0.06215 0.07758 0.07970 Eigenvalues --- 0.08078 0.10235 0.21318 0.21991 0.23718 Eigenvalues --- 0.24995 0.28736 0.29597 0.30103 0.36017 Eigenvalues --- 0.36389 0.37179 0.37230 0.37230 0.39507 Eigenvalues --- 0.80209 0.98879 RFO step: Lambda=-8.60774003D-03 EMin= 5.52755967D-03 Quartic linear search produced a step of 0.15127. Iteration 1 RMS(Cart)= 0.08410516 RMS(Int)= 0.00335628 Iteration 2 RMS(Cart)= 0.00386073 RMS(Int)= 0.00120026 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00120026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120026 ClnCor: largest displacement from symmetrization is 3.15D-14 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09585 0.00782 0.01117 0.01347 0.02464 2.12049 R2 2.08819 0.00487 0.01001 0.00571 0.01572 2.10391 R3 2.90716 -0.00097 0.00651 -0.00674 -0.00098 2.90618 R4 2.86256 0.00302 -0.00215 0.01372 0.01105 2.87361 R5 2.08819 0.00487 0.01001 0.00571 0.01572 2.10391 R6 2.09585 0.00782 0.01117 0.01347 0.02464 2.12049 R7 2.86256 0.00302 -0.00215 0.01372 0.01105 2.87361 R8 2.65555 -0.00233 -0.01595 0.00526 -0.00972 2.64583 R9 2.29313 0.00912 -0.01284 0.02215 0.00931 2.30244 R10 2.65555 -0.00233 -0.01595 0.00526 -0.00972 2.64583 R11 2.29313 0.00912 -0.01284 0.02215 0.00931 2.30244 A1 1.89583 0.00094 0.00115 -0.00005 0.00045 1.89628 A2 1.94172 -0.00277 -0.00181 -0.02473 -0.02526 1.91647 A3 1.88084 -0.00060 -0.00254 -0.00728 -0.00948 1.87136 A4 1.98708 0.00148 0.00469 0.00435 0.00968 1.99676 A5 2.00520 -0.00167 -0.00117 -0.01201 -0.01150 1.99370 A6 1.74816 0.00241 -0.00083 0.03979 0.03526 1.78342 A7 1.98708 0.00148 0.00469 0.00435 0.00968 1.99676 A8 1.94172 -0.00277 -0.00181 -0.02473 -0.02526 1.91647 A9 1.74816 0.00241 -0.00083 0.03979 0.03526 1.78342 A10 1.89583 0.00094 0.00115 -0.00005 0.00045 1.89628 A11 2.00520 -0.00167 -0.00117 -0.01201 -0.01150 1.99370 A12 1.88084 -0.00060 -0.00254 -0.00728 -0.00948 1.87136 A13 1.92342 -0.00540 -0.00130 -0.01028 -0.01402 1.90940 A14 2.25605 0.01682 0.01219 0.05539 0.06871 2.32476 A15 2.10351 -0.01144 -0.01091 -0.04536 -0.05507 2.04844 A16 1.92342 -0.00540 -0.00130 -0.01028 -0.01402 1.90940 A17 2.25605 0.01682 0.01219 0.05539 0.06871 2.32476 A18 2.10351 -0.01144 -0.01091 -0.04536 -0.05507 2.04844 A19 1.85490 0.00888 0.01018 0.04328 0.05206 1.90697 D1 0.75759 -0.00171 -0.00376 -0.11008 -0.11368 0.64391 D2 2.90668 -0.00151 -0.00015 -0.12621 -0.12553 2.78115 D3 -1.39169 -0.00199 -0.00416 -0.12349 -0.12840 -1.52009 D4 -1.39150 -0.00191 -0.00738 -0.09395 -0.10183 -1.49332 D5 0.75759 -0.00171 -0.00376 -0.11008 -0.11368 0.64391 D6 2.74241 -0.00219 -0.00778 -0.10736 -0.11655 2.62586 D7 2.74241 -0.00219 -0.00778 -0.10736 -0.11655 2.62586 D8 -1.39169 -0.00199 -0.00416 -0.12349 -0.12840 -1.52009 D9 0.59313 -0.00247 -0.00818 -0.12077 -0.13127 0.46186 D10 1.50417 0.00188 0.00381 0.10592 0.10893 1.61310 D11 -1.65930 0.00045 0.00112 0.09156 0.09192 -1.56738 D12 -2.66335 0.00156 0.00261 0.09262 0.09532 -2.56803 D13 0.45636 0.00013 -0.00008 0.07826 0.07831 0.53467 D14 -0.52682 0.00410 0.00716 0.11821 0.12483 -0.40198 D15 2.59289 0.00267 0.00447 0.10385 0.10783 2.70072 D16 -0.52682 0.00410 0.00716 0.11821 0.12483 -0.40198 D17 2.59289 0.00267 0.00447 0.10385 0.10783 2.70072 D18 -2.66335 0.00156 0.00261 0.09262 0.09532 -2.56803 D19 0.45636 0.00013 -0.00008 0.07826 0.07831 0.53467 D20 1.50417 0.00188 0.00381 0.10592 0.10893 1.61310 D21 -1.65930 0.00045 0.00112 0.09156 0.09192 -1.56738 D22 0.21127 -0.00198 -0.00197 -0.04912 -0.05082 0.16044 D23 -2.91066 -0.00110 0.00038 -0.03763 -0.03857 -2.94923 D24 0.21127 -0.00198 -0.00197 -0.04912 -0.05082 0.16044 D25 -2.91066 -0.00110 0.00038 -0.03763 -0.03857 -2.94923 Item Value Threshold Converged? Maximum Force 0.016816 0.000450 NO RMS Force 0.005180 0.000300 NO Maximum Displacement 0.269162 0.001800 NO RMS Displacement 0.083349 0.001200 NO Predicted change in Energy=-6.721012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823997 -1.285765 0.145807 2 1 0 -2.708084 -0.197181 -0.100552 3 1 0 -3.907696 -1.540559 0.131635 4 6 0 -2.115206 -1.597666 1.474496 5 1 0 -2.192986 -0.790939 2.237823 6 1 0 -2.526494 -2.545888 1.911372 7 6 0 -0.694326 -1.891034 1.019075 8 6 0 -1.986391 -2.065626 -0.855497 9 8 0 -0.707858 -2.278894 -0.326174 10 8 0 0.389879 -1.818601 1.570210 11 8 0 -2.224833 -2.539964 -1.952148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122116 0.000000 3 H 1.113340 1.815942 0.000000 4 C 1.537882 2.189438 2.240437 0.000000 5 H 2.240437 2.466956 2.817480 1.113340 0.000000 6 H 2.189438 3.097941 2.466956 1.122116 1.815942 7 C 2.380010 2.859707 3.352034 1.520650 2.222957 8 C 1.520650 2.140530 2.222957 2.380010 3.352034 9 O 2.384767 2.895745 3.315674 2.384767 3.315674 10 O 3.555536 3.875284 4.540480 2.516630 2.858844 11 O 2.516630 3.024991 2.858844 3.555536 4.540480 6 7 8 9 10 6 H 0.000000 7 C 2.140530 0.000000 8 C 2.859707 2.283404 0.000000 9 O 2.895745 1.400112 1.400112 0.000000 10 O 3.024991 1.218399 3.404663 2.239010 0.000000 11 O 3.875284 3.404663 1.218399 2.239010 4.445683 11 11 O 0.000000 Stoichiometry C4H4O3 Framework group C2[C2(O),X(C4H4O2)] Deg. of freedom 14 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296449 -0.709498 -1.257244 2 1 0 1.401380 -0.659882 -1.446482 3 1 0 -0.161563 -1.399445 -2.001370 4 6 0 -0.296449 0.709498 -1.257244 5 1 0 0.161563 1.399445 -2.001370 6 1 0 -1.401380 0.659882 -1.446482 7 6 0 -0.106249 1.136748 0.189704 8 6 0 0.106249 -1.136748 0.189704 9 8 0 0.000000 0.000000 1.000154 10 8 0 0.000000 2.222841 0.731560 11 8 0 0.000000 -2.222841 0.731560 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6342211 2.3796774 1.7417033 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 191.6107938998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\maleic acid energy cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000000 0.000000 0.008767 Ang= 1.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892191. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 12 Cut=1.00D-07 Err=1.56D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.183994423717 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9927 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 0.008561233 -0.000595982 0.001540891 2 1 -0.002694179 0.000252605 0.000012903 3 1 0.002160405 -0.003607284 -0.000263655 4 6 0.001001907 -0.003948408 -0.007709119 5 1 0.002766556 0.001265999 -0.002914236 6 1 -0.000744087 0.001381254 0.002204779 7 6 -0.008350503 0.006051976 0.003979366 8 6 -0.008451492 0.001932306 0.006857925 9 8 0.003446292 -0.001637673 -0.002222859 10 8 -0.001272238 -0.003751530 -0.002140783 11 8 0.003576105 0.002656736 0.000654788 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561233 RMS 0.003918212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007176112 RMS 0.002159549 Search for a local minimum. Step number 3 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.44D-03 DEPred=-6.72D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 8.4853D-01 1.6108D+00 Trust test= 9.58D-01 RLast= 5.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.00541 0.00772 0.00804 0.04187 Eigenvalues --- 0.04524 0.05918 0.06237 0.07973 0.08140 Eigenvalues --- 0.08442 0.10560 0.18086 0.22268 0.24329 Eigenvalues --- 0.24985 0.28895 0.30288 0.33791 0.36126 Eigenvalues --- 0.37133 0.37230 0.37230 0.37374 0.40618 Eigenvalues --- 0.80209 0.99930 RFO step: Lambda=-4.79219497D-03 EMin= 4.70171650D-03 Quartic linear search produced a step of 0.43750. Iteration 1 RMS(Cart)= 0.09688658 RMS(Int)= 0.00573643 Iteration 2 RMS(Cart)= 0.00541362 RMS(Int)= 0.00117374 Iteration 3 RMS(Cart)= 0.00001646 RMS(Int)= 0.00117360 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117360 ClnCor: largest displacement from symmetrization is 8.21D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12049 -0.00004 0.01078 -0.00511 0.00567 2.12616 R2 2.10391 -0.00127 0.00688 -0.00762 -0.00075 2.10316 R3 2.90618 -0.00695 -0.00043 -0.02690 -0.02843 2.87775 R4 2.87361 -0.00718 0.00483 -0.03160 -0.02702 2.84659 R5 2.10391 -0.00127 0.00688 -0.00762 -0.00075 2.10316 R6 2.12049 -0.00004 0.01078 -0.00511 0.00567 2.12616 R7 2.87361 -0.00718 0.00483 -0.03160 -0.02702 2.84659 R8 2.64583 -0.00058 -0.00425 -0.00090 -0.00428 2.64155 R9 2.30244 -0.00232 0.00407 -0.00544 -0.00137 2.30107 R10 2.64583 -0.00058 -0.00425 -0.00090 -0.00428 2.64155 R11 2.30244 -0.00232 0.00407 -0.00544 -0.00137 2.30107 A1 1.89628 0.00031 0.00020 0.00292 0.00261 1.89889 A2 1.91647 0.00038 -0.01105 0.01636 0.00587 1.92234 A3 1.87136 0.00006 -0.00415 0.01210 0.00835 1.87971 A4 1.99676 -0.00033 0.00424 -0.01414 -0.00873 1.98803 A5 1.99370 -0.00108 -0.00503 -0.02393 -0.02746 1.96624 A6 1.78342 0.00073 0.01542 0.00949 0.02127 1.80469 A7 1.99676 -0.00033 0.00424 -0.01414 -0.00873 1.98803 A8 1.91647 0.00038 -0.01105 0.01636 0.00587 1.92234 A9 1.78342 0.00073 0.01542 0.00949 0.02127 1.80469 A10 1.89628 0.00031 0.00020 0.00292 0.00261 1.89889 A11 1.99370 -0.00108 -0.00503 -0.02393 -0.02746 1.96624 A12 1.87136 0.00006 -0.00415 0.01210 0.00835 1.87971 A13 1.90940 0.00132 -0.00613 0.01764 0.00834 1.91774 A14 2.32476 0.00212 0.03006 -0.00563 0.02411 2.34887 A15 2.04844 -0.00342 -0.02409 -0.00887 -0.03315 2.01529 A16 1.90940 0.00132 -0.00613 0.01764 0.00834 1.91774 A17 2.32476 0.00212 0.03006 -0.00563 0.02411 2.34887 A18 2.04844 -0.00342 -0.02409 -0.00887 -0.03315 2.01529 A19 1.90697 -0.00383 0.02278 -0.02277 -0.00118 1.90579 D1 0.64391 -0.00179 -0.04973 -0.10955 -0.15922 0.48470 D2 2.78115 -0.00133 -0.05492 -0.10330 -0.15757 2.62358 D3 -1.52009 -0.00077 -0.05618 -0.07855 -0.13498 -1.65507 D4 -1.49332 -0.00224 -0.04455 -0.11581 -0.16086 -1.65418 D5 0.64391 -0.00179 -0.04973 -0.10955 -0.15922 0.48470 D6 2.62586 -0.00122 -0.05099 -0.08480 -0.13662 2.48924 D7 2.62586 -0.00122 -0.05099 -0.08480 -0.13662 2.48924 D8 -1.52009 -0.00077 -0.05618 -0.07855 -0.13498 -1.65507 D9 0.46186 -0.00020 -0.05743 -0.05380 -0.11239 0.34947 D10 1.61310 0.00099 0.04766 0.07246 0.11925 1.73235 D11 -1.56738 0.00180 0.04022 0.17667 0.21702 -1.35036 D12 -2.56803 0.00075 0.04170 0.06972 0.11131 -2.45672 D13 0.53467 0.00155 0.03426 0.17393 0.20908 0.74375 D14 -0.40198 0.00023 0.05461 0.04529 0.09945 -0.30253 D15 2.70072 0.00103 0.04717 0.14950 0.19723 2.89795 D16 -0.40198 0.00023 0.05461 0.04529 0.09945 -0.30253 D17 2.70072 0.00103 0.04717 0.14950 0.19723 2.89795 D18 -2.56803 0.00075 0.04170 0.06972 0.11131 -2.45672 D19 0.53467 0.00155 0.03426 0.17393 0.20908 0.74375 D20 1.61310 0.00099 0.04766 0.07246 0.11925 1.73235 D21 -1.56738 0.00180 0.04022 0.17667 0.21702 -1.35036 D22 0.16044 -0.00015 -0.02224 -0.01798 -0.03997 0.12047 D23 -2.94923 -0.00093 -0.01688 -0.10348 -0.11834 -3.06757 D24 0.16044 -0.00015 -0.02224 -0.01798 -0.03997 0.12047 D25 -2.94923 -0.00093 -0.01688 -0.10348 -0.11834 -3.06757 Item Value Threshold Converged? Maximum Force 0.007176 0.000450 NO RMS Force 0.002160 0.000300 NO Maximum Displacement 0.324289 0.001800 NO RMS Displacement 0.097712 0.001200 NO Predicted change in Energy=-3.404727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840331 -1.326729 0.155093 2 1 0 -2.835824 -0.232487 -0.106636 3 1 0 -3.892327 -1.689946 0.160138 4 6 0 -2.102354 -1.555047 1.467456 5 1 0 -2.125554 -0.680899 2.155913 6 1 0 -2.529143 -2.448622 2.001557 7 6 0 -0.706347 -1.909071 1.025957 8 6 0 -1.983979 -2.043023 -0.856180 9 8 0 -0.713161 -2.276373 -0.322753 10 8 0 0.372218 -1.990207 1.585279 11 8 0 -2.141190 -2.399713 -2.009776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125117 0.000000 3 H 1.112945 1.819768 0.000000 4 C 1.522838 2.182867 2.220649 0.000000 5 H 2.220649 2.413438 2.850049 1.112945 0.000000 6 H 2.182867 3.074050 2.413438 1.125117 1.819768 7 C 2.377271 2.937410 3.308796 1.506350 2.190744 8 C 1.506350 2.136702 2.190744 2.377271 3.308796 9 O 2.378027 2.954636 3.268666 2.378027 3.268666 10 O 3.578562 4.030346 4.506388 2.515303 2.877287 11 O 2.515303 2.966703 2.877287 3.578562 4.506388 6 7 8 9 10 6 H 0.000000 7 C 2.136702 0.000000 8 C 2.937410 2.278756 0.000000 9 O 2.954636 1.397847 1.397847 0.000000 10 O 2.966703 1.217672 3.393402 2.213713 0.000000 11 O 4.030346 3.393402 1.217672 2.213713 4.405602 11 11 O 0.000000 Stoichiometry C4H4O3 Framework group C2[C2(O),X(C4H4O2)] Deg. of freedom 14 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197517 -0.735354 -1.268328 2 1 0 1.284141 -0.844647 -1.538872 3 1 0 -0.408679 -1.365166 -1.957176 4 6 0 -0.197517 0.735354 -1.268328 5 1 0 0.408679 1.365166 -1.957176 6 1 0 -1.284141 0.844647 -1.538872 7 6 0 -0.042054 1.138602 0.174694 8 6 0 0.042054 -1.138602 0.174694 9 8 0 0.000000 0.000000 0.984505 10 8 0 0.000000 2.202801 0.764979 11 8 0 0.000000 -2.202801 0.764979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6118686 2.4163367 1.7411716 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 191.9323088936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\maleic acid energy cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.000000 0.000000 0.014543 Ang= 1.67 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892191. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=2.65D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.187174308419 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9926 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 -0.002236792 0.004633957 -0.002466508 2 1 -0.002540888 -0.001561519 -0.000266058 3 1 -0.000358943 -0.001879369 0.000299675 4 6 -0.001232419 -0.002985393 0.004704150 5 1 0.000774136 0.001682071 -0.000567475 6 1 0.000558661 0.002503470 0.001544595 7 6 0.000350640 -0.005695588 0.000600960 8 6 0.002901269 0.004150286 -0.002698442 9 8 0.003136183 -0.001490309 -0.002022839 10 8 0.001833029 0.001598667 0.003384652 11 8 -0.003184875 -0.000956272 -0.002512711 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695588 RMS 0.002506308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004932617 RMS 0.001825441 Search for a local minimum. Step number 4 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.18D-03 DEPred=-3.40D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 7.48D-01 DXNew= 1.4270D+00 2.2452D+00 Trust test= 9.34D-01 RLast= 7.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00533 0.00728 0.00993 0.04181 Eigenvalues --- 0.04640 0.05814 0.06168 0.08139 0.08218 Eigenvalues --- 0.08698 0.10707 0.21194 0.22476 0.24704 Eigenvalues --- 0.24966 0.28965 0.30589 0.33832 0.36150 Eigenvalues --- 0.37135 0.37230 0.37230 0.40300 0.41877 Eigenvalues --- 0.80209 1.01722 RFO step: Lambda=-3.55583294D-03 EMin= 2.79383355D-03 Quartic linear search produced a step of 0.25020. Iteration 1 RMS(Cart)= 0.09328678 RMS(Int)= 0.00469534 Iteration 2 RMS(Cart)= 0.00491259 RMS(Int)= 0.00150494 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00150491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00150491 ClnCor: largest displacement from symmetrization is 1.84D-14 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12616 -0.00147 0.00142 -0.00734 -0.00592 2.12024 R2 2.10316 0.00095 -0.00019 -0.00166 -0.00185 2.10131 R3 2.87775 0.00486 -0.00711 0.00475 -0.00377 2.87398 R4 2.84659 0.00278 -0.00676 -0.00537 -0.01247 2.83412 R5 2.10316 0.00095 -0.00019 -0.00166 -0.00185 2.10131 R6 2.12616 -0.00147 0.00142 -0.00734 -0.00592 2.12024 R7 2.84659 0.00278 -0.00676 -0.00537 -0.01247 2.83412 R8 2.64155 0.00493 -0.00107 0.01338 0.01343 2.65498 R9 2.30107 0.00307 -0.00034 0.00192 0.00158 2.30265 R10 2.64155 0.00493 -0.00107 0.01338 0.01343 2.65498 R11 2.30107 0.00307 -0.00034 0.00192 0.00158 2.30265 A1 1.89889 -0.00034 0.00065 -0.00591 -0.00592 1.89298 A2 1.92234 0.00111 0.00147 0.01980 0.02214 1.94448 A3 1.87971 -0.00058 0.00209 -0.00335 -0.00047 1.87923 A4 1.98803 -0.00068 -0.00219 -0.01660 -0.01710 1.97093 A5 1.96624 0.00024 -0.00687 -0.00969 -0.01465 1.95159 A6 1.80469 0.00030 0.00532 0.01780 0.01790 1.82259 A7 1.98803 -0.00068 -0.00219 -0.01660 -0.01710 1.97093 A8 1.92234 0.00111 0.00147 0.01980 0.02214 1.94448 A9 1.80469 0.00030 0.00532 0.01780 0.01790 1.82259 A10 1.89889 -0.00034 0.00065 -0.00591 -0.00592 1.89298 A11 1.96624 0.00024 -0.00687 -0.00969 -0.01465 1.95159 A12 1.87971 -0.00058 0.00209 -0.00335 -0.00047 1.87923 A13 1.91774 0.00024 0.00209 0.01595 0.01378 1.93152 A14 2.34887 -0.00306 0.00603 -0.01811 -0.01262 2.33625 A15 2.01529 0.00290 -0.00829 0.00805 -0.00086 2.01443 A16 1.91774 0.00024 0.00209 0.01595 0.01378 1.93152 A17 2.34887 -0.00306 0.00603 -0.01811 -0.01262 2.33625 A18 2.01529 0.00290 -0.00829 0.00805 -0.00086 2.01443 A19 1.90579 -0.00058 -0.00030 -0.00690 -0.00873 1.89706 D1 0.48470 -0.00094 -0.03984 -0.16372 -0.20367 0.28103 D2 2.62358 -0.00103 -0.03942 -0.16832 -0.20710 2.41647 D3 -1.65507 -0.00106 -0.03377 -0.15445 -0.18797 -1.84303 D4 -1.65418 -0.00085 -0.04025 -0.15911 -0.20023 -1.85442 D5 0.48470 -0.00094 -0.03984 -0.16372 -0.20367 0.28103 D6 2.48924 -0.00097 -0.03418 -0.14985 -0.18453 2.30470 D7 2.48924 -0.00097 -0.03418 -0.14985 -0.18453 2.30470 D8 -1.65507 -0.00106 -0.03377 -0.15445 -0.18797 -1.84303 D9 0.34947 -0.00108 -0.02812 -0.14058 -0.16883 0.18064 D10 1.73235 0.00221 0.02984 0.15116 0.18025 1.91260 D11 -1.35036 0.00026 0.05430 0.01595 0.07003 -1.28033 D12 -2.45672 0.00156 0.02785 0.13568 0.16387 -2.29285 D13 0.74375 -0.00039 0.05231 0.00046 0.05365 0.79740 D14 -0.30253 0.00106 0.02488 0.12168 0.14645 -0.15608 D15 2.89795 -0.00089 0.04935 -0.01353 0.03623 2.93418 D16 -0.30253 0.00106 0.02488 0.12168 0.14645 -0.15608 D17 2.89795 -0.00089 0.04935 -0.01353 0.03623 2.93418 D18 -2.45672 0.00156 0.02785 0.13568 0.16387 -2.29285 D19 0.74375 -0.00039 0.05231 0.00046 0.05365 0.79740 D20 1.73235 0.00221 0.02984 0.15116 0.18025 1.91260 D21 -1.35036 0.00026 0.05430 0.01595 0.07003 -1.28033 D22 0.12047 -0.00037 -0.01000 -0.04813 -0.05824 0.06223 D23 -3.06757 0.00097 -0.02961 0.05747 0.02918 -3.03839 D24 0.12047 -0.00037 -0.01000 -0.04813 -0.05824 0.06223 D25 -3.06757 0.00097 -0.02961 0.05747 0.02918 -3.03839 Item Value Threshold Converged? Maximum Force 0.004933 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.271142 0.001800 NO RMS Displacement 0.093102 0.001200 NO Predicted change in Energy=-2.587338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848822 -1.355546 0.156693 2 1 0 -2.975675 -0.271370 -0.102768 3 1 0 -3.852728 -1.833427 0.173177 4 6 0 -2.088782 -1.528645 1.462579 5 1 0 -2.044105 -0.594939 2.064797 6 1 0 -2.540182 -2.338036 2.095012 7 6 0 -0.723902 -1.986887 1.042609 8 6 0 -1.955848 -1.970232 -0.879654 9 8 0 -0.700765 -2.282264 -0.330748 10 8 0 0.341789 -2.106172 1.621261 11 8 0 -2.108972 -2.284598 -2.046912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121984 0.000000 3 H 1.111966 1.812565 0.000000 4 C 1.520843 2.194910 2.206118 0.000000 5 H 2.206118 2.381356 2.895375 1.111966 0.000000 6 H 2.194910 3.048114 2.381356 1.121984 1.812565 7 C 2.387201 3.053747 3.251002 1.499753 2.173781 8 C 1.499753 2.128317 2.173781 2.387201 3.251002 9 O 2.389677 3.044812 3.223393 2.389677 3.223393 10 O 3.590042 4.164653 4.445819 2.503276 2.858852 11 O 2.503276 2.929839 2.858852 3.590042 4.445819 6 7 8 9 10 6 H 0.000000 7 C 2.128317 0.000000 8 C 3.053747 2.283214 0.000000 9 O 3.044812 1.404954 1.404954 0.000000 10 O 2.929839 1.218508 3.398852 2.219971 0.000000 11 O 4.164653 3.398852 1.218508 2.219971 4.415151 11 11 O 0.000000 Stoichiometry C4H4O3 Framework group C2[C2(O),X(C4H4O2)] Deg. of freedom 14 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125948 -0.749919 -1.269449 2 1 0 1.156946 -0.992081 -1.639918 3 1 0 -0.610246 -1.312783 -1.883999 4 6 0 -0.125948 0.749919 -1.269449 5 1 0 0.610246 1.312783 -1.883999 6 1 0 -1.156946 0.992081 -1.639918 7 6 0 -0.058635 1.140100 0.177094 8 6 0 0.058635 -1.140100 0.177094 9 8 0 0.000000 0.000000 0.996013 10 8 0 0.000000 2.207576 0.761749 11 8 0 0.000000 -2.207576 0.761749 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6306217 2.4070099 1.7301597 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 191.7735747738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\maleic acid energy cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000000 0.000000 0.007458 Ang= 0.85 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892191. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 5 Cut=1.00D-07 Err=2.86D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.188938944344 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9925 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 -0.001800966 0.008030560 -0.002057346 2 1 -0.001944668 0.000408655 0.001268546 3 1 -0.002273473 -0.002414662 -0.000379817 4 6 -0.003424988 -0.005547194 0.005428088 5 1 0.001200229 0.002924666 0.001072060 6 1 -0.001657479 0.001303080 0.001054840 7 6 0.007891099 0.003206672 -0.009648199 8 6 0.007445831 -0.010494757 -0.000244125 9 8 -0.005108211 0.002427414 0.003294798 10 8 0.000230480 -0.002469007 0.002593015 11 8 -0.000557853 0.002624574 -0.002381859 ------------------------------------------------------------------- Cartesian Forces: Max 0.010494757 RMS 0.004182222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006346243 RMS 0.001921144 Search for a local minimum. Step number 5 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.76D-03 DEPred=-2.59D-03 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 7.25D-01 DXNew= 2.4000D+00 2.1752D+00 Trust test= 6.82D-01 RLast= 7.25D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00536 0.00710 0.01654 0.04153 Eigenvalues --- 0.05187 0.05697 0.06156 0.08306 0.08398 Eigenvalues --- 0.09159 0.10839 0.19607 0.22638 0.24974 Eigenvalues --- 0.25027 0.29072 0.30874 0.34919 0.36178 Eigenvalues --- 0.37067 0.37230 0.37230 0.38975 0.43971 Eigenvalues --- 0.80209 1.00487 RFO step: Lambda=-1.88715776D-03 EMin= 2.55025199D-03 Quartic linear search produced a step of 0.01323. Iteration 1 RMS(Cart)= 0.05797868 RMS(Int)= 0.00176685 Iteration 2 RMS(Cart)= 0.00185731 RMS(Int)= 0.00027958 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00027958 ClnCor: largest displacement from symmetrization is 5.77D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12024 0.00032 -0.00008 -0.00228 -0.00236 2.11789 R2 2.10131 0.00308 -0.00002 0.00786 0.00784 2.10915 R3 2.87398 0.00455 -0.00005 0.01889 0.01873 2.89271 R4 2.83412 0.00635 -0.00016 0.01882 0.01862 2.85274 R5 2.10131 0.00308 -0.00002 0.00786 0.00784 2.10915 R6 2.12024 0.00032 -0.00008 -0.00228 -0.00236 2.11789 R7 2.83412 0.00635 -0.00016 0.01882 0.01862 2.85274 R8 2.65498 -0.00334 0.00018 -0.00011 0.00017 2.65515 R9 2.30265 0.00167 0.00002 0.00318 0.00320 2.30585 R10 2.65498 -0.00334 0.00018 -0.00011 0.00017 2.65515 R11 2.30265 0.00167 0.00002 0.00318 0.00320 2.30585 A1 1.89298 -0.00044 -0.00008 -0.00560 -0.00563 1.88735 A2 1.94448 -0.00004 0.00029 0.01081 0.01111 1.95559 A3 1.87923 0.00171 -0.00001 0.01917 0.01924 1.89847 A4 1.97093 0.00059 -0.00023 -0.00791 -0.00814 1.96279 A5 1.95159 -0.00014 -0.00019 -0.01414 -0.01432 1.93726 A6 1.82259 -0.00162 0.00024 -0.00074 -0.00098 1.82161 A7 1.97093 0.00059 -0.00023 -0.00791 -0.00814 1.96279 A8 1.94448 -0.00004 0.00029 0.01081 0.01111 1.95559 A9 1.82259 -0.00162 0.00024 -0.00074 -0.00098 1.82161 A10 1.89298 -0.00044 -0.00008 -0.00560 -0.00563 1.88735 A11 1.95159 -0.00014 -0.00019 -0.01414 -0.01432 1.93726 A12 1.87923 0.00171 -0.00001 0.01917 0.01924 1.89847 A13 1.93152 -0.00001 0.00018 0.00428 0.00381 1.93533 A14 2.33625 -0.00146 -0.00017 -0.01279 -0.01351 2.32274 A15 2.01443 0.00155 -0.00001 0.01116 0.01058 2.02501 A16 1.93152 -0.00001 0.00018 0.00428 0.00381 1.93533 A17 2.33625 -0.00146 -0.00017 -0.01279 -0.01351 2.32274 A18 2.01443 0.00155 -0.00001 0.01116 0.01058 2.02501 A19 1.89706 0.00302 -0.00012 0.00472 0.00470 1.90175 D1 0.28103 -0.00117 -0.00269 -0.10474 -0.10746 0.17357 D2 2.41647 -0.00135 -0.00274 -0.10978 -0.11252 2.30395 D3 -1.84303 -0.00027 -0.00249 -0.08251 -0.08492 -1.92796 D4 -1.85442 -0.00099 -0.00265 -0.09971 -0.10239 -1.95681 D5 0.28103 -0.00117 -0.00269 -0.10474 -0.10746 0.17357 D6 2.30470 -0.00009 -0.00244 -0.07748 -0.07986 2.22485 D7 2.30470 -0.00009 -0.00244 -0.07748 -0.07986 2.22485 D8 -1.84303 -0.00027 -0.00249 -0.08251 -0.08492 -1.92796 D9 0.18064 0.00081 -0.00223 -0.05524 -0.05732 0.12332 D10 1.91260 -0.00104 0.00238 0.06795 0.07056 1.98316 D11 -1.28033 0.00109 0.00093 0.13732 0.13809 -1.14225 D12 -2.29285 -0.00058 0.00217 0.06495 0.06729 -2.22557 D13 0.79740 0.00155 0.00071 0.13431 0.13481 0.93221 D14 -0.15608 -0.00098 0.00194 0.04698 0.04904 -0.10704 D15 2.93418 0.00116 0.00048 0.11635 0.11657 3.05074 D16 -0.15608 -0.00098 0.00194 0.04698 0.04904 -0.10704 D17 2.93418 0.00116 0.00048 0.11635 0.11657 3.05074 D18 -2.29285 -0.00058 0.00217 0.06495 0.06729 -2.22557 D19 0.79740 0.00155 0.00071 0.13431 0.13481 0.93221 D20 1.91260 -0.00104 0.00238 0.06795 0.07056 1.98316 D21 -1.28033 0.00109 0.00093 0.13732 0.13809 -1.14225 D22 0.06223 0.00042 -0.00077 -0.01858 -0.01945 0.04277 D23 -3.03839 -0.00120 0.00039 -0.07321 -0.07359 -3.11198 D24 0.06223 0.00042 -0.00077 -0.01858 -0.01945 0.04277 D25 -3.03839 -0.00120 0.00039 -0.07321 -0.07359 -3.11198 Item Value Threshold Converged? Maximum Force 0.006346 0.000450 NO RMS Force 0.001921 0.000300 NO Maximum Displacement 0.179783 0.001800 NO RMS Displacement 0.058115 0.001200 NO Predicted change in Energy=-1.139350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.861148 -1.373578 0.156046 2 1 0 -3.062072 -0.302438 -0.105375 3 1 0 -3.837606 -1.913448 0.183995 4 6 0 -2.080525 -1.508680 1.465850 5 1 0 -2.002985 -0.541645 2.017703 6 1 0 -2.538997 -2.266475 2.152581 7 6 0 -0.717749 -1.999744 1.040875 8 6 0 -1.945701 -1.965122 -0.888434 9 8 0 -0.694667 -2.285162 -0.334682 10 8 0 0.321910 -2.201308 1.646991 11 8 0 -2.078454 -2.194518 -2.079504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120737 0.000000 3 H 1.116115 1.811226 0.000000 4 C 1.530755 2.210701 2.212312 0.000000 5 H 2.212312 2.384606 2.934308 1.116115 0.000000 6 H 2.210701 3.037995 2.384606 1.120737 1.811226 7 C 2.401909 3.112971 3.236542 1.509605 2.175335 8 C 1.509605 2.150345 2.175335 2.401909 3.236542 9 O 2.401133 3.096511 3.207065 2.401133 3.207065 10 O 3.611082 4.257679 4.418687 2.506838 2.880460 11 O 2.506838 2.905969 2.880460 3.611082 4.418687 6 7 8 9 10 6 H 0.000000 7 C 2.150345 0.000000 8 C 3.112971 2.287203 0.000000 9 O 3.096511 1.405045 1.405045 0.000000 10 O 2.905969 1.220203 3.409724 2.228786 0.000000 11 O 4.257679 3.409724 1.220203 2.228786 4.432669 11 11 O 0.000000 Stoichiometry C4H4O3 Framework group C2[C2(O),X(C4H4O2)] Deg. of freedom 14 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071481 -0.762032 -1.276449 2 1 0 1.055624 -1.092250 -1.698905 3 1 0 -0.740660 -1.266477 -1.852361 4 6 0 -0.071481 0.762032 -1.276449 5 1 0 0.740660 1.266477 -1.852361 6 1 0 -1.055624 1.092250 -1.698905 7 6 0 -0.016754 1.143479 0.183143 8 6 0 0.016754 -1.143479 0.183143 9 8 0 0.000000 0.000000 0.999432 10 8 0 0.000000 2.216335 0.764172 11 8 0 0.000000 -2.216335 0.764172 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5989611 2.3886504 1.7135966 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 191.3759686938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\maleic acid energy cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000000 0.000000 0.008726 Ang= 1.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892191. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=1.72D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.189941594698 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9925 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 0.003252489 -0.000433919 0.001236753 2 1 0.000003598 -0.000477500 0.000999673 3 1 -0.000008921 -0.001204436 -0.000117362 4 6 -0.000011026 -0.001106420 -0.003327498 5 1 0.000787467 0.000834472 -0.000384801 6 1 -0.000508256 0.000717313 -0.000674168 7 6 0.000314512 -0.001872987 -0.004769047 8 6 0.004899871 -0.000604880 0.001405768 9 8 -0.006667198 0.003168242 0.004300344 10 8 -0.002703765 0.000581025 -0.001994869 11 8 0.000641229 0.000399089 0.003325206 ------------------------------------------------------------------- Cartesian Forces: Max 0.006667198 RMS 0.002328451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007212666 RMS 0.001762541 Search for a local minimum. Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.00D-03 DEPred=-1.14D-03 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 3.6582D+00 1.3982D+00 Trust test= 8.80D-01 RLast= 4.66D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00530 0.00699 0.01952 0.04172 Eigenvalues --- 0.05304 0.05666 0.06145 0.08302 0.08329 Eigenvalues --- 0.08939 0.10825 0.19931 0.22675 0.24997 Eigenvalues --- 0.25185 0.29090 0.30775 0.33451 0.36190 Eigenvalues --- 0.36865 0.37230 0.37230 0.39713 0.48693 Eigenvalues --- 0.80209 1.05211 RFO step: Lambda=-7.43579946D-04 EMin= 2.28812478D-03 Quartic linear search produced a step of 0.07986. Iteration 1 RMS(Cart)= 0.04732706 RMS(Int)= 0.00104854 Iteration 2 RMS(Cart)= 0.00116305 RMS(Int)= 0.00022233 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022233 ClnCor: largest displacement from symmetrization is 7.49D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11789 -0.00069 -0.00019 -0.00353 -0.00371 2.11417 R2 2.10915 0.00059 0.00063 0.00318 0.00381 2.11296 R3 2.89271 -0.00476 0.00150 -0.01232 -0.01099 2.88171 R4 2.85274 -0.00249 0.00149 -0.00326 -0.00181 2.85093 R5 2.10915 0.00059 0.00063 0.00318 0.00381 2.11296 R6 2.11789 -0.00069 -0.00019 -0.00353 -0.00371 2.11417 R7 2.85274 -0.00249 0.00149 -0.00326 -0.00181 2.85093 R8 2.65515 -0.00721 0.00001 -0.01793 -0.01778 2.63738 R9 2.30585 -0.00339 0.00026 -0.00071 -0.00045 2.30540 R10 2.65515 -0.00721 0.00001 -0.01793 -0.01778 2.63738 R11 2.30585 -0.00339 0.00026 -0.00071 -0.00045 2.30540 A1 1.88735 0.00023 -0.00045 0.00238 0.00187 1.88922 A2 1.95559 -0.00034 0.00089 -0.00036 0.00061 1.95620 A3 1.89847 0.00047 0.00154 0.01404 0.01590 1.91437 A4 1.96279 0.00020 -0.00065 -0.00549 -0.00594 1.95685 A5 1.93726 0.00017 -0.00114 -0.01074 -0.01176 1.92550 A6 1.82161 -0.00074 -0.00008 0.00052 -0.00039 1.82122 A7 1.96279 0.00020 -0.00065 -0.00549 -0.00594 1.95685 A8 1.95559 -0.00034 0.00089 -0.00036 0.00061 1.95620 A9 1.82161 -0.00074 -0.00008 0.00052 -0.00039 1.82122 A10 1.88735 0.00023 -0.00045 0.00238 0.00187 1.88922 A11 1.93726 0.00017 -0.00114 -0.01074 -0.01176 1.92550 A12 1.89847 0.00047 0.00154 0.01404 0.01590 1.91437 A13 1.93533 0.00025 0.00030 0.00290 0.00273 1.93806 A14 2.32274 0.00027 -0.00108 -0.00160 -0.00252 2.32022 A15 2.02501 -0.00052 0.00085 -0.00116 -0.00015 2.02486 A16 1.93533 0.00025 0.00030 0.00290 0.00273 1.93806 A17 2.32274 0.00027 -0.00108 -0.00160 -0.00252 2.32022 A18 2.02501 -0.00052 0.00085 -0.00116 -0.00015 2.02486 A19 1.90175 0.00102 0.00037 0.00268 0.00267 1.90442 D1 0.17357 -0.00050 -0.00858 -0.09683 -0.10539 0.06818 D2 2.30395 -0.00030 -0.00899 -0.09803 -0.10686 2.19709 D3 -1.92796 -0.00035 -0.00678 -0.08121 -0.08783 -2.01579 D4 -1.95681 -0.00069 -0.00818 -0.09563 -0.10392 -2.06073 D5 0.17357 -0.00050 -0.00858 -0.09683 -0.10539 0.06818 D6 2.22485 -0.00055 -0.00638 -0.08001 -0.08636 2.13849 D7 2.22485 -0.00055 -0.00638 -0.08001 -0.08636 2.13849 D8 -1.92796 -0.00035 -0.00678 -0.08121 -0.08783 -2.01579 D9 0.12332 -0.00040 -0.00458 -0.06439 -0.06881 0.05451 D10 1.98316 -0.00034 0.00563 0.06220 0.06791 2.05107 D11 -1.14225 -0.00048 0.01103 0.05096 0.06194 -1.08030 D12 -2.22557 0.00034 0.00537 0.06747 0.07300 -2.15257 D13 0.93221 0.00020 0.01077 0.05623 0.06703 0.99924 D14 -0.10704 0.00023 0.00392 0.05547 0.05952 -0.04752 D15 3.05074 0.00009 0.00931 0.04423 0.05355 3.10429 D16 -0.10704 0.00023 0.00392 0.05547 0.05952 -0.04752 D17 3.05074 0.00009 0.00931 0.04423 0.05355 3.10429 D18 -2.22557 0.00034 0.00537 0.06747 0.07300 -2.15257 D19 0.93221 0.00020 0.01077 0.05623 0.06703 0.99924 D20 1.98316 -0.00034 0.00563 0.06220 0.06791 2.05107 D21 -1.14225 -0.00048 0.01103 0.05096 0.06194 -1.08030 D22 0.04277 -0.00010 -0.00155 -0.02221 -0.02380 0.01897 D23 -3.11198 0.00002 -0.00588 -0.01309 -0.01897 -3.13094 D24 0.04277 -0.00010 -0.00155 -0.02221 -0.02380 0.01897 D25 -3.11198 0.00002 -0.00588 -0.01309 -0.01897 -3.13094 Item Value Threshold Converged? Maximum Force 0.007213 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.136621 0.001800 NO RMS Displacement 0.047329 0.001200 NO Predicted change in Energy=-4.141292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864966 -1.389439 0.160295 2 1 0 -3.127056 -0.330790 -0.089144 3 1 0 -3.810258 -1.985745 0.192785 4 6 0 -2.075515 -1.493385 1.460832 5 1 0 -1.962076 -0.501784 1.964887 6 1 0 -2.549514 -2.202245 2.185049 7 6 0 -0.727756 -2.023820 1.038687 8 6 0 -1.932228 -1.942693 -0.888481 9 8 0 -0.698383 -2.283396 -0.332285 10 8 0 0.298611 -2.267372 1.651519 11 8 0 -2.048852 -2.131449 -2.088097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118771 0.000000 3 H 1.118130 1.812491 0.000000 4 C 1.524937 2.204494 2.204472 0.000000 5 H 2.204472 2.367586 2.959436 1.118130 0.000000 6 H 2.204494 3.001309 2.367586 1.118771 1.812491 7 C 2.396179 3.145631 3.196689 1.508648 2.167484 8 C 1.508648 2.159811 2.167484 2.396179 3.196689 9 O 2.394969 3.125739 3.169868 2.394969 3.169868 10 O 3.605930 4.302958 4.369213 2.504374 2.885517 11 O 2.504374 2.898398 2.885517 3.605930 4.369213 6 7 8 9 10 6 H 0.000000 7 C 2.159811 0.000000 8 C 3.145631 2.274051 0.000000 9 O 3.125739 1.395639 1.395639 0.000000 10 O 2.898398 1.219963 3.396124 2.220300 0.000000 11 O 4.302958 3.396124 1.219963 2.220300 4.417441 11 11 O 0.000000 Stoichiometry C4H4O3 Framework group C2[C2(O),X(C4H4O2)] Deg. of freedom 14 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030739 -0.761849 -1.276705 2 1 0 0.970180 -1.144864 -1.748297 3 1 0 -0.839782 -1.218332 -1.809650 4 6 0 -0.030739 0.761849 -1.276705 5 1 0 0.839782 1.218332 -1.809650 6 1 0 -0.970180 1.144864 -1.748297 7 6 0 -0.006010 1.137010 0.184343 8 6 0 0.006010 -1.137010 0.184343 9 8 0 0.000000 0.000000 0.993651 10 8 0 0.000000 2.208720 0.767189 11 8 0 0.000000 -2.208720 0.767189 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6053845 2.4066391 1.7220413 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 191.6497347970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\maleic acid energy cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 0.005185 Ang= 0.59 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892191. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 9 Cut=1.00D-07 Err=7.92D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.190332718310 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9925 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 -0.000701605 -0.000779859 -0.000454003 2 1 0.000015920 0.000093722 -0.000130799 3 1 0.000058280 -0.000316593 -0.000404334 4 6 0.000655090 0.000801963 0.000484005 5 1 0.000513664 0.000044806 0.000035430 6 1 0.000051991 -0.000125993 0.000086997 7 6 0.001465571 -0.000829933 0.004032132 8 6 -0.002367940 0.001258737 -0.003450104 9 8 0.001311430 -0.000623190 -0.000845873 10 8 -0.000854821 0.000446546 -0.000378494 11 8 -0.000147580 0.000029793 0.001025043 ------------------------------------------------------------------- Cartesian Forces: Max 0.004032132 RMS 0.001185258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002659800 RMS 0.000681717 Search for a local minimum. Step number 7 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -3.91D-04 DEPred=-4.14D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 3.6582D+00 1.0918D+00 Trust test= 9.44D-01 RLast= 3.64D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00530 0.00697 0.01897 0.04187 Eigenvalues --- 0.05371 0.05681 0.06107 0.08277 0.08452 Eigenvalues --- 0.08853 0.10818 0.19953 0.22707 0.24902 Eigenvalues --- 0.24999 0.29095 0.31314 0.34404 0.36193 Eigenvalues --- 0.36827 0.37230 0.37230 0.41058 0.60833 Eigenvalues --- 0.80209 1.03980 RFO step: Lambda=-1.37198071D-04 EMin= 1.95291188D-03 Quartic linear search produced a step of 0.04554. Iteration 1 RMS(Cart)= 0.02535944 RMS(Int)= 0.00029182 Iteration 2 RMS(Cart)= 0.00033000 RMS(Int)= 0.00008759 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008759 ClnCor: largest displacement from symmetrization is 4.51D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11417 0.00011 -0.00017 -0.00075 -0.00092 2.11325 R2 2.11296 0.00011 0.00017 0.00090 0.00108 2.11404 R3 2.88171 0.00188 -0.00050 0.00284 0.00227 2.88398 R4 2.85093 -0.00019 -0.00008 -0.00246 -0.00256 2.84837 R5 2.11296 0.00011 0.00017 0.00090 0.00108 2.11404 R6 2.11417 0.00011 -0.00017 -0.00075 -0.00092 2.11325 R7 2.85093 -0.00019 -0.00008 -0.00246 -0.00256 2.84837 R8 2.63738 0.00266 -0.00081 0.00468 0.00392 2.64130 R9 2.30540 -0.00100 -0.00002 -0.00149 -0.00151 2.30389 R10 2.63738 0.00266 -0.00081 0.00468 0.00392 2.64130 R11 2.30540 -0.00100 -0.00002 -0.00149 -0.00151 2.30389 A1 1.88922 0.00013 0.00009 0.00082 0.00086 1.89008 A2 1.95620 -0.00019 0.00003 0.00140 0.00152 1.95772 A3 1.91437 -0.00039 0.00072 0.00135 0.00213 1.91650 A4 1.95685 0.00015 -0.00027 0.00108 0.00087 1.95772 A5 1.92550 -0.00036 -0.00054 -0.00719 -0.00759 1.91791 A6 1.82122 0.00064 -0.00002 0.00234 0.00201 1.82323 A7 1.95685 0.00015 -0.00027 0.00108 0.00087 1.95772 A8 1.95620 -0.00019 0.00003 0.00140 0.00152 1.95772 A9 1.82122 0.00064 -0.00002 0.00234 0.00201 1.82323 A10 1.88922 0.00013 0.00009 0.00082 0.00086 1.89008 A11 1.92550 -0.00036 -0.00054 -0.00719 -0.00759 1.91791 A12 1.91437 -0.00039 0.00072 0.00135 0.00213 1.91650 A13 1.93806 -0.00094 0.00012 -0.00217 -0.00222 1.93584 A14 2.32022 0.00026 -0.00011 -0.00020 -0.00024 2.31998 A15 2.02486 0.00069 -0.00001 0.00242 0.00250 2.02736 A16 1.93806 -0.00094 0.00012 -0.00217 -0.00222 1.93584 A17 2.32022 0.00026 -0.00011 -0.00020 -0.00024 2.31998 A18 2.02486 0.00069 -0.00001 0.00242 0.00250 2.02736 A19 1.90442 0.00063 0.00012 0.00214 0.00211 1.90653 D1 0.06818 -0.00009 -0.00480 -0.04784 -0.05265 0.01553 D2 2.19709 0.00006 -0.00487 -0.04496 -0.04977 2.14732 D3 -2.01579 -0.00012 -0.00400 -0.04122 -0.04522 -2.06101 D4 -2.06073 -0.00023 -0.00473 -0.05073 -0.05552 -2.11625 D5 0.06818 -0.00009 -0.00480 -0.04784 -0.05265 0.01553 D6 2.13849 -0.00027 -0.00393 -0.04410 -0.04810 2.09039 D7 2.13849 -0.00027 -0.00393 -0.04410 -0.04810 2.09039 D8 -2.01579 -0.00012 -0.00400 -0.04122 -0.04522 -2.06101 D9 0.05451 -0.00030 -0.00313 -0.03747 -0.04067 0.01384 D10 2.05107 0.00027 0.00309 0.03648 0.03951 2.09058 D11 -1.08030 -0.00001 0.00282 0.02994 0.03273 -1.04757 D12 -2.15257 -0.00004 0.00332 0.03390 0.03721 -2.11535 D13 0.99924 -0.00031 0.00305 0.02736 0.03044 1.02968 D14 -0.04752 0.00033 0.00271 0.03283 0.03549 -0.01203 D15 3.10429 0.00005 0.00244 0.02629 0.02872 3.13301 D16 -0.04752 0.00033 0.00271 0.03283 0.03549 -0.01203 D17 3.10429 0.00005 0.00244 0.02629 0.02872 3.13301 D18 -2.15257 -0.00004 0.00332 0.03390 0.03721 -2.11535 D19 0.99924 -0.00031 0.00305 0.02736 0.03044 1.02968 D20 2.05107 0.00027 0.00309 0.03648 0.03951 2.09058 D21 -1.08030 -0.00001 0.00282 0.02994 0.03273 -1.04757 D22 0.01897 -0.00013 -0.00108 -0.01310 -0.01417 0.00480 D23 -3.13094 0.00009 -0.00086 -0.00778 -0.00865 -3.13960 D24 0.01897 -0.00013 -0.00108 -0.01310 -0.01417 0.00480 D25 -3.13094 0.00009 -0.00086 -0.00778 -0.00865 -3.13960 Item Value Threshold Converged? Maximum Force 0.002660 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.072260 0.001800 NO RMS Displacement 0.025351 0.001200 NO Predicted change in Energy=-7.116466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868349 -1.399071 0.160954 2 1 0 -3.161405 -0.348547 -0.086192 3 1 0 -3.795678 -2.023983 0.193140 4 6 0 -2.071195 -1.484198 1.459568 5 1 0 -1.937039 -0.482372 1.938979 6 1 0 -2.549047 -2.168387 2.203951 7 6 0 -0.732057 -2.037099 1.043709 8 6 0 -1.929425 -1.928702 -0.892537 9 8 0 -0.699128 -2.283042 -0.331805 10 8 0 0.285188 -2.301508 1.661496 11 8 0 -2.039859 -2.095208 -2.095217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118286 0.000000 3 H 1.118700 1.813122 0.000000 4 C 1.526138 2.206272 2.206592 0.000000 5 H 2.206592 2.370295 2.979774 1.118700 0.000000 6 H 2.206272 2.988571 2.370295 1.118286 1.813122 7 C 2.397932 3.166957 3.179530 1.507292 2.161174 8 C 1.507292 2.159828 2.161174 2.397932 3.179530 9 O 2.393687 3.140924 3.151396 2.393687 3.151396 10 O 3.607051 4.329836 4.345866 2.502262 2.885230 11 O 2.502262 2.888749 2.885230 3.607051 4.345866 6 7 8 9 10 6 H 0.000000 7 C 2.159828 0.000000 8 C 3.166957 2.279142 0.000000 9 O 3.140924 1.397716 1.397716 0.000000 10 O 2.888749 1.219164 3.400967 2.223166 0.000000 11 O 4.329836 3.400967 1.219164 2.223166 4.422816 11 11 O 0.000000 Stoichiometry C4H4O3 Framework group C2[C2(O),X(C4H4O2)] Deg. of freedom 14 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006764 -0.763039 -1.275144 2 1 0 0.920725 -1.176926 -1.769043 3 1 0 -0.892269 -1.193156 -1.783307 4 6 0 -0.006764 0.763039 -1.275144 5 1 0 0.892269 1.193156 -1.783307 6 1 0 -0.920725 1.176926 -1.769043 7 6 0 0.000000 1.139571 0.184345 8 6 0 0.000000 -1.139571 0.184345 9 8 0 0.000000 0.000000 0.993658 10 8 0 0.002184 2.211407 0.765313 11 8 0 -0.002184 -2.211407 0.765313 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6211610 2.4001986 1.7199461 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 191.6175877280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\maleic acid energy cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003307 Ang= 0.38 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892191. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=3.52D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.190409627015 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 0.9925 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 -0.000752366 -0.000275711 0.000416960 2 1 -0.000040013 0.000275938 0.000029772 3 1 0.000046761 0.000000472 0.000073678 4 6 -0.000332135 0.000791064 0.000282543 5 1 -0.000047962 0.000000099 -0.000072904 6 1 -0.000191851 -0.000165757 0.000119780 7 6 0.000106136 -0.000397305 0.000377627 8 6 -0.000043565 0.000367572 -0.000417985 9 8 0.000629191 -0.000298991 -0.000405828 10 8 0.000367294 -0.000064288 -0.000179675 11 8 0.000258509 -0.000233093 -0.000223969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791064 RMS 0.000321945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881409 RMS 0.000228933 Search for a local minimum. Step number 8 out of a maximum of 65 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 6 7 8 DE= -7.69D-05 DEPred=-7.12D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 3.6582D+00 5.7164D-01 Trust test= 1.08D+00 RLast= 1.91D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00530 0.00696 0.01840 0.04180 Eigenvalues --- 0.05263 0.05665 0.06054 0.08307 0.08566 Eigenvalues --- 0.08928 0.10829 0.19707 0.22715 0.25000 Eigenvalues --- 0.26279 0.29103 0.32194 0.35684 0.36198 Eigenvalues --- 0.37230 0.37230 0.37232 0.42098 0.58981 Eigenvalues --- 0.80209 1.05904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.02778503D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12701 -0.12701 Iteration 1 RMS(Cart)= 0.00858469 RMS(Int)= 0.00003784 Iteration 2 RMS(Cart)= 0.00003843 RMS(Int)= 0.00001907 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001907 ClnCor: largest displacement from symmetrization is 2.77D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11325 0.00026 -0.00012 0.00060 0.00048 2.11374 R2 2.11404 -0.00004 0.00014 0.00002 0.00016 2.11420 R3 2.88398 0.00021 0.00029 -0.00045 -0.00017 2.88381 R4 2.84837 0.00088 -0.00033 0.00246 0.00213 2.85050 R5 2.11404 -0.00004 0.00014 0.00002 0.00016 2.11420 R6 2.11325 0.00026 -0.00012 0.00060 0.00048 2.11374 R7 2.84837 0.00088 -0.00033 0.00246 0.00213 2.85050 R8 2.64130 0.00038 0.00050 0.00019 0.00070 2.64200 R9 2.30389 0.00023 -0.00019 0.00006 -0.00013 2.30376 R10 2.64130 0.00038 0.00050 0.00019 0.00070 2.64200 R11 2.30389 0.00023 -0.00019 0.00006 -0.00013 2.30376 A1 1.89008 0.00003 0.00011 0.00056 0.00066 1.89074 A2 1.95772 -0.00008 0.00019 -0.00052 -0.00031 1.95740 A3 1.91650 0.00001 0.00027 0.00137 0.00166 1.91816 A4 1.95772 -0.00002 0.00011 -0.00098 -0.00086 1.95686 A5 1.91791 0.00009 -0.00096 -0.00008 -0.00102 1.91689 A6 1.82323 -0.00003 0.00026 -0.00032 -0.00013 1.82310 A7 1.95772 -0.00002 0.00011 -0.00098 -0.00086 1.95686 A8 1.95772 -0.00008 0.00019 -0.00052 -0.00031 1.95740 A9 1.82323 -0.00003 0.00026 -0.00032 -0.00013 1.82310 A10 1.89008 0.00003 0.00011 0.00056 0.00066 1.89074 A11 1.91791 0.00009 -0.00096 -0.00008 -0.00102 1.91689 A12 1.91650 0.00001 0.00027 0.00137 0.00166 1.91816 A13 1.93584 0.00008 -0.00028 0.00088 0.00056 1.93640 A14 2.31998 0.00034 -0.00003 0.00135 0.00134 2.32132 A15 2.02736 -0.00042 0.00032 -0.00222 -0.00189 2.02546 A16 1.93584 0.00008 -0.00028 0.00088 0.00056 1.93640 A17 2.31998 0.00034 -0.00003 0.00135 0.00134 2.32132 A18 2.02736 -0.00042 0.00032 -0.00222 -0.00189 2.02546 A19 1.90653 -0.00009 0.00027 -0.00098 -0.00074 1.90579 D1 0.01553 0.00000 -0.00669 -0.01139 -0.01808 -0.00255 D2 2.14732 -0.00003 -0.00632 -0.01177 -0.01808 2.12923 D3 -2.06101 -0.00007 -0.00574 -0.01060 -0.01633 -2.07735 D4 -2.11625 0.00003 -0.00705 -0.01101 -0.01808 -2.13433 D5 0.01553 0.00000 -0.00669 -0.01139 -0.01808 -0.00255 D6 2.09039 -0.00004 -0.00611 -0.01021 -0.01633 2.07405 D7 2.09039 -0.00004 -0.00611 -0.01021 -0.01633 2.07405 D8 -2.06101 -0.00007 -0.00574 -0.01060 -0.01633 -2.07735 D9 0.01384 -0.00012 -0.00517 -0.00942 -0.01459 -0.00075 D10 2.09058 0.00000 0.00502 0.00807 0.01308 2.10366 D11 -1.04757 -0.00011 0.00416 0.00437 0.00852 -1.03905 D12 -2.11535 0.00010 0.00473 0.00955 0.01428 -2.10107 D13 1.02968 -0.00001 0.00387 0.00584 0.00972 1.03940 D14 -0.01203 0.00010 0.00451 0.00817 0.01268 0.00065 D15 3.13301 0.00000 0.00365 0.00447 0.00811 3.14112 D16 -0.01203 0.00010 0.00451 0.00817 0.01268 0.00065 D17 3.13301 0.00000 0.00365 0.00447 0.00811 3.14112 D18 -2.11535 0.00010 0.00473 0.00955 0.01428 -2.10107 D19 1.02968 -0.00001 0.00387 0.00584 0.00972 1.03940 D20 2.09058 0.00000 0.00502 0.00807 0.01308 2.10366 D21 -1.04757 -0.00011 0.00416 0.00437 0.00852 -1.03905 D22 0.00480 -0.00004 -0.00180 -0.00327 -0.00506 -0.00026 D23 -3.13960 0.00005 -0.00110 -0.00024 -0.00134 -3.14094 D24 0.00480 -0.00004 -0.00180 -0.00327 -0.00506 -0.00026 D25 -3.13960 0.00005 -0.00110 -0.00024 -0.00134 -3.14094 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.023364 0.001800 NO RMS Displacement 0.008585 0.001200 NO Predicted change in Energy=-8.095642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870111 -1.401906 0.161913 2 1 0 -3.173769 -0.353675 -0.083318 3 1 0 -3.791010 -2.036345 0.195258 4 6 0 -2.070692 -1.480765 1.459421 5 1 0 -1.930529 -0.475321 1.929651 6 1 0 -2.551034 -2.156440 2.210333 7 6 0 -0.733675 -2.042431 1.044396 8 6 0 -1.927231 -1.923643 -0.893595 9 8 0 -0.698343 -2.283415 -0.332311 10 8 0 0.282035 -2.313632 1.661631 11 8 0 -2.033635 -2.084544 -2.097333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118541 0.000000 3 H 1.118785 1.813827 0.000000 4 C 1.526046 2.206163 2.205963 0.000000 5 H 2.205963 2.369069 2.984343 1.118785 0.000000 6 H 2.206163 2.983051 2.369069 1.118541 1.813827 7 C 2.398626 3.174538 3.173069 1.508420 2.161475 8 C 1.508420 2.162222 2.161475 2.398626 3.173069 9 O 2.395390 3.148591 3.147056 2.395390 3.147056 10 O 3.607828 4.339223 4.337837 2.503973 2.889059 11 O 2.503973 2.889994 2.889059 3.607828 4.337837 6 7 8 9 10 6 H 0.000000 7 C 2.162222 0.000000 8 C 3.174538 2.279143 0.000000 9 O 3.148591 1.398085 1.398085 0.000000 10 O 2.889994 1.219097 3.400313 2.222129 0.000000 11 O 4.339223 3.400313 1.219097 2.222129 4.420930 11 11 O 0.000000 Stoichiometry C4H4O3 Framework group C2[C2(O),X(C4H4O2)] Deg. of freedom 14 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000365 -0.763023 -1.276531 2 1 0 0.905508 -1.185202 -1.778817 3 1 0 -0.908317 -1.183865 -1.776726 4 6 0 0.000365 0.763023 -1.276531 5 1 0 0.908317 1.183865 -1.776726 6 1 0 -0.905508 1.185202 -1.778817 7 6 0 0.000000 1.139572 0.184133 8 6 0 0.000000 -1.139572 0.184133 9 8 0 0.000000 0.000000 0.994083 10 8 0 0.000717 2.210465 0.766700 11 8 0 -0.000717 -2.210465 0.766700 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6094724 2.4017720 1.7196685 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 191.5974804403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\maleic acid energy cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000544 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892191. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=8.95D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.190416413043 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9925 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 -0.000051463 -0.000186077 -0.000189636 2 1 0.000046375 -0.000001344 -0.000037724 3 1 0.000074383 0.000059067 -0.000021422 4 6 0.000245484 0.000093878 0.000064493 5 1 -0.000001134 -0.000093875 -0.000025824 6 1 0.000040534 -0.000039955 -0.000018333 7 6 -0.000225679 0.000144892 0.000025282 8 6 -0.000152967 0.000035040 0.000218945 9 8 -0.000226708 0.000107731 0.000146227 10 8 0.000271043 -0.000110442 0.000181909 11 8 -0.000019869 -0.000008916 -0.000343916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343916 RMS 0.000139219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342495 RMS 0.000101062 Search for a local minimum. Step number 9 out of a maximum of 65 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 7 8 9 DE= -6.79D-06 DEPred=-8.10D-06 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 3.6582D+00 1.9470D-01 Trust test= 8.38D-01 RLast= 6.49D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00530 0.00696 0.01946 0.04182 Eigenvalues --- 0.05147 0.05669 0.06027 0.08301 0.08592 Eigenvalues --- 0.08935 0.10828 0.18754 0.22716 0.25000 Eigenvalues --- 0.26812 0.29103 0.33330 0.36197 0.36589 Eigenvalues --- 0.37230 0.37230 0.38027 0.43288 0.58878 Eigenvalues --- 0.80209 1.04612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-8.21849898D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82864 0.20993 -0.03857 Iteration 1 RMS(Cart)= 0.00056407 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000361 ClnCor: largest displacement from symmetrization is 1.62D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11374 -0.00001 -0.00012 0.00017 0.00005 2.11379 R2 2.11420 -0.00010 0.00001 -0.00026 -0.00024 2.11396 R3 2.88381 0.00024 0.00012 0.00043 0.00054 2.88435 R4 2.85050 -0.00020 -0.00046 -0.00006 -0.00053 2.84997 R5 2.11420 -0.00010 0.00001 -0.00026 -0.00024 2.11396 R6 2.11374 -0.00001 -0.00012 0.00017 0.00005 2.11379 R7 2.85050 -0.00020 -0.00046 -0.00006 -0.00053 2.84997 R8 2.64200 0.00002 0.00003 -0.00005 -0.00002 2.64198 R9 2.30376 0.00034 -0.00004 0.00034 0.00031 2.30407 R10 2.64200 0.00002 0.00003 -0.00005 -0.00002 2.64198 R11 2.30376 0.00034 -0.00004 0.00034 0.00031 2.30407 A1 1.89074 0.00001 -0.00008 0.00022 0.00014 1.89088 A2 1.95740 -0.00001 0.00011 -0.00026 -0.00014 1.95726 A3 1.91816 -0.00004 -0.00020 -0.00044 -0.00064 1.91752 A4 1.95686 0.00001 0.00018 0.00009 0.00027 1.95713 A5 1.91689 -0.00002 -0.00012 0.00032 0.00020 1.91710 A6 1.82310 0.00005 0.00010 0.00006 0.00015 1.82324 A7 1.95686 0.00001 0.00018 0.00009 0.00027 1.95713 A8 1.95740 -0.00001 0.00011 -0.00026 -0.00014 1.95726 A9 1.82310 0.00005 0.00010 0.00006 0.00015 1.82324 A10 1.89074 0.00001 -0.00008 0.00022 0.00014 1.89088 A11 1.91689 -0.00002 -0.00012 0.00032 0.00020 1.91710 A12 1.91816 -0.00004 -0.00020 -0.00044 -0.00064 1.91752 A13 1.93640 -0.00017 -0.00018 -0.00032 -0.00051 1.93589 A14 2.32132 0.00008 -0.00024 0.00061 0.00038 2.32170 A15 2.02546 0.00009 0.00042 -0.00029 0.00013 2.02559 A16 1.93640 -0.00017 -0.00018 -0.00032 -0.00051 1.93589 A17 2.32132 0.00008 -0.00024 0.00061 0.00038 2.32170 A18 2.02546 0.00009 0.00042 -0.00029 0.00013 2.02559 A19 1.90579 0.00025 0.00021 0.00052 0.00072 1.90651 D1 -0.00255 0.00002 0.00107 0.00066 0.00173 -0.00082 D2 2.12923 0.00004 0.00118 0.00083 0.00201 2.13125 D3 -2.07735 0.00001 0.00105 0.00020 0.00126 -2.07609 D4 -2.13433 0.00000 0.00096 0.00049 0.00145 -2.13288 D5 -0.00255 0.00002 0.00107 0.00066 0.00173 -0.00082 D6 2.07405 -0.00001 0.00094 0.00003 0.00097 2.07503 D7 2.07405 -0.00001 0.00094 0.00003 0.00097 2.07503 D8 -2.07735 0.00001 0.00105 0.00020 0.00126 -2.07609 D9 -0.00075 -0.00001 0.00093 -0.00042 0.00050 -0.00024 D10 2.10366 0.00000 -0.00072 -0.00013 -0.00085 2.10281 D11 -1.03905 0.00002 -0.00020 0.00024 0.00004 -1.03902 D12 -2.10107 -0.00002 -0.00101 0.00007 -0.00094 -2.10202 D13 1.03940 0.00000 -0.00049 0.00043 -0.00006 1.03934 D14 0.00065 0.00001 -0.00080 0.00037 -0.00044 0.00021 D15 3.14112 0.00003 -0.00028 0.00073 0.00045 3.14157 D16 0.00065 0.00001 -0.00080 0.00037 -0.00044 0.00021 D17 3.14112 0.00003 -0.00028 0.00073 0.00045 3.14157 D18 -2.10107 -0.00002 -0.00101 0.00007 -0.00094 -2.10202 D19 1.03940 0.00000 -0.00049 0.00043 -0.00006 1.03934 D20 2.10366 0.00000 -0.00072 -0.00013 -0.00085 2.10281 D21 -1.03905 0.00002 -0.00020 0.00024 0.00004 -1.03902 D22 -0.00026 0.00000 0.00032 -0.00015 0.00017 -0.00008 D23 -3.14094 -0.00002 -0.00010 -0.00045 -0.00055 -3.14149 D24 -0.00026 0.00000 0.00032 -0.00015 0.00017 -0.00008 D25 -3.14094 -0.00002 -0.00010 -0.00045 -0.00055 -3.14149 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.001598 0.001800 YES RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-7.167133D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1185 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1188 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.526 -DE/DX = 0.0002 ! ! R4 R(1,8) 1.5084 -DE/DX = -0.0002 ! ! R5 R(4,5) 1.1188 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.1185 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5084 -DE/DX = -0.0002 ! ! R8 R(7,9) 1.3981 -DE/DX = 0.0 ! ! R9 R(7,10) 1.2191 -DE/DX = 0.0003 ! ! R10 R(8,9) 1.3981 -DE/DX = 0.0 ! ! R11 R(8,11) 1.2191 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 108.3312 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.151 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.9026 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.12 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.8299 -DE/DX = 0.0 ! ! A6 A(4,1,8) 104.4557 -DE/DX = 0.0 ! ! A7 A(1,4,5) 112.12 -DE/DX = 0.0 ! ! A8 A(1,4,6) 112.151 -DE/DX = 0.0 ! ! A9 A(1,4,7) 104.4557 -DE/DX = 0.0 ! ! A10 A(5,4,6) 108.3312 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.8299 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9026 -DE/DX = 0.0 ! ! A13 A(4,7,9) 110.9476 -DE/DX = -0.0002 ! ! A14 A(4,7,10) 133.0019 -DE/DX = 0.0001 ! ! A15 A(9,7,10) 116.0505 -DE/DX = 0.0001 ! ! A16 A(1,8,9) 110.9476 -DE/DX = -0.0002 ! ! A17 A(1,8,11) 133.0019 -DE/DX = 0.0001 ! ! A18 A(9,8,11) 116.0505 -DE/DX = 0.0001 ! ! A19 A(7,9,8) 109.1934 -DE/DX = 0.0002 ! ! D1 D(2,1,4,5) -0.146 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 121.9961 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -119.0233 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -122.2881 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -0.146 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 118.8346 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 118.8346 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -119.0233 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) -0.0428 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 120.5309 -DE/DX = 0.0 ! ! D11 D(2,1,8,11) -59.5334 -DE/DX = 0.0 ! ! D12 D(3,1,8,9) -120.3827 -DE/DX = 0.0 ! ! D13 D(3,1,8,11) 59.553 -DE/DX = 0.0 ! ! D14 D(4,1,8,9) 0.0372 -DE/DX = 0.0 ! ! D15 D(4,1,8,11) 179.9729 -DE/DX = 0.0 ! ! D16 D(1,4,7,9) 0.0372 -DE/DX = 0.0 ! ! D17 D(1,4,7,10) 179.9729 -DE/DX = 0.0 ! ! D18 D(5,4,7,9) -120.3827 -DE/DX = 0.0 ! ! D19 D(5,4,7,10) 59.553 -DE/DX = 0.0 ! ! D20 D(6,4,7,9) 120.5309 -DE/DX = 0.0 ! ! D21 D(6,4,7,10) -59.5334 -DE/DX = 0.0 ! ! D22 D(4,7,9,8) -0.0149 -DE/DX = 0.0 ! ! D23 D(10,7,9,8) -179.9625 -DE/DX = 0.0 ! ! D24 D(1,8,9,7) -0.0149 -DE/DX = 0.0 ! ! D25 D(11,8,9,7) -179.9625 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870111 -1.401906 0.161913 2 1 0 -3.173769 -0.353675 -0.083318 3 1 0 -3.791010 -2.036345 0.195258 4 6 0 -2.070692 -1.480765 1.459421 5 1 0 -1.930529 -0.475321 1.929651 6 1 0 -2.551034 -2.156440 2.210333 7 6 0 -0.733675 -2.042431 1.044396 8 6 0 -1.927231 -1.923643 -0.893595 9 8 0 -0.698343 -2.283415 -0.332311 10 8 0 0.282035 -2.313632 1.661631 11 8 0 -2.033635 -2.084544 -2.097333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118541 0.000000 3 H 1.118785 1.813827 0.000000 4 C 1.526046 2.206163 2.205963 0.000000 5 H 2.205963 2.369069 2.984343 1.118785 0.000000 6 H 2.206163 2.983051 2.369069 1.118541 1.813827 7 C 2.398626 3.174538 3.173069 1.508420 2.161475 8 C 1.508420 2.162222 2.161475 2.398626 3.173069 9 O 2.395390 3.148591 3.147056 2.395390 3.147056 10 O 3.607828 4.339223 4.337837 2.503973 2.889059 11 O 2.503973 2.889994 2.889059 3.607828 4.337837 6 7 8 9 10 6 H 0.000000 7 C 2.162222 0.000000 8 C 3.174538 2.279143 0.000000 9 O 3.148591 1.398085 1.398085 0.000000 10 O 2.889994 1.219097 3.400313 2.222129 0.000000 11 O 4.339223 3.400313 1.219097 2.222129 4.420930 11 11 O 0.000000 Stoichiometry C4H4O3 Framework group C2[C2(O),X(C4H4O2)] Deg. of freedom 14 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000365 -0.763023 -1.276531 2 1 0 0.905508 -1.185202 -1.778817 3 1 0 -0.908317 -1.183865 -1.776726 4 6 0 0.000365 0.763023 -1.276531 5 1 0 0.908317 1.183865 -1.776726 6 1 0 -0.905508 1.185202 -1.778817 7 6 0 0.000000 1.139572 0.184133 8 6 0 0.000000 -1.139572 0.184133 9 8 0 0.000000 0.000000 0.994083 10 8 0 0.000717 2.210465 0.766700 11 8 0 -0.000717 -2.210465 0.766700 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6094724 2.4017720 1.7196685 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55526 -1.45679 -1.38177 -1.27986 -1.02207 Alpha occ. eigenvalues -- -0.87079 -0.82257 -0.68094 -0.67713 -0.65717 Alpha occ. eigenvalues -- -0.59586 -0.57229 -0.57135 -0.56528 -0.53498 Alpha occ. eigenvalues -- -0.47992 -0.46441 -0.44194 -0.43413 Alpha virt. eigenvalues -- 0.00421 0.03019 0.05097 0.07623 0.08814 Alpha virt. eigenvalues -- 0.09187 0.09996 0.12482 0.12859 0.13237 Alpha virt. eigenvalues -- 0.18296 0.21506 0.21915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.202558 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861459 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861541 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.202558 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861541 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861459 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.701523 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.701523 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.245928 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.249955 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.249955 Mulliken charges: 1 1 C -0.202558 2 H 0.138541 3 H 0.138459 4 C -0.202558 5 H 0.138459 6 H 0.138541 7 C 0.298477 8 C 0.298477 9 O -0.245928 10 O -0.249955 11 O -0.249955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074442 4 C 0.074442 7 C 0.298477 8 C 0.298477 9 O -0.245928 10 O -0.249955 11 O -0.249955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -5.0707 Tot= 5.0707 N-N= 1.915974804403D+02 E-N=-3.281915409100D+02 KE=-2.525523426914D+01 Symmetry A KE=-1.399878782241D+01 Symmetry B KE=-1.125644644673D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RAM1|ZDO|C4H4O3|RW1813|16-Dec-2015 |0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.8701110502,-1.4019056601,0.161913402|H,-3.173768 5824,-0.3536752442,-0.0833179978|H,-3.7910096452,-2.0363452378,0.19525 83641|C,-2.0706919055,-1.4807651387,1.4594214649|H,-1.9305293094,-0.47 53210023,1.9296514318|H,-2.5510341876,-2.1564400357,2.2103329554|C,-0. 7336748263,-2.0424311756,1.0443955978|C,-1.9272312708,-1.9236431413,-0 .8935948167|O,-0.698342972,-2.283414905,-0.3323107786|O,0.2820353982,- 2.3136319053,1.6616307097|O,-2.0336347815,-2.0845435783,-2.0973330032| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.1904164|RMSD=4.625e-009|RMSF =1.392e-004|Dipole=-1.5569426,0.7398568,1.0042284|PG=C02 [C2(O1),X(C4H 4O2)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 19:38:13 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\maleic acid energy cal.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8701110502,-1.4019056601,0.161913402 H,0,-3.1737685824,-0.3536752442,-0.0833179978 H,0,-3.7910096452,-2.0363452378,0.1952583641 C,0,-2.0706919055,-1.4807651387,1.4594214649 H,0,-1.9305293094,-0.4753210023,1.9296514318 H,0,-2.5510341876,-2.1564400357,2.2103329554 C,0,-0.7336748263,-2.0424311756,1.0443955978 C,0,-1.9272312708,-1.9236431413,-0.8935948167 O,0,-0.698342972,-2.283414905,-0.3323107786 O,0,0.2820353982,-2.3136319053,1.6616307097 O,0,-2.0336347815,-2.0845435783,-2.0973330032 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1185 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1188 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.526 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5084 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1188 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1185 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5084 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.3981 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.2191 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3981 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.2191 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3312 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 112.151 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.9026 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.12 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 109.8299 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 104.4557 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 112.12 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 112.151 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 104.4557 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 108.3312 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 109.8299 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 109.9026 calculate D2E/DX2 analytically ! ! A13 A(4,7,9) 110.9476 calculate D2E/DX2 analytically ! ! A14 A(4,7,10) 133.0019 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 116.0505 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 110.9476 calculate D2E/DX2 analytically ! ! A17 A(1,8,11) 133.0019 calculate D2E/DX2 analytically ! ! A18 A(9,8,11) 116.0505 calculate D2E/DX2 analytically ! ! A19 A(7,9,8) 109.1934 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.146 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 121.9961 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -119.0233 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -122.2881 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -0.146 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 118.8346 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) 118.8346 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) -119.0233 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,7) -0.0428 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 120.5309 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,11) -59.5334 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,9) -120.3827 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,11) 59.553 calculate D2E/DX2 analytically ! ! D14 D(4,1,8,9) 0.0372 calculate D2E/DX2 analytically ! ! D15 D(4,1,8,11) 179.9729 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,9) 0.0372 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,10) 179.9729 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,9) -120.3827 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,10) 59.553 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,9) 120.5309 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,10) -59.5334 calculate D2E/DX2 analytically ! ! D22 D(4,7,9,8) -0.0149 calculate D2E/DX2 analytically ! ! D23 D(10,7,9,8) -179.9625 calculate D2E/DX2 analytically ! ! D24 D(1,8,9,7) -0.0149 calculate D2E/DX2 analytically ! ! D25 D(11,8,9,7) -179.9625 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 -2.870111 -1.401906 0.161913 2 1 0 -3.173769 -0.353675 -0.083318 3 1 0 -3.791010 -2.036345 0.195258 4 6 0 -2.070692 -1.480765 1.459421 5 1 0 -1.930529 -0.475321 1.929651 6 1 0 -2.551034 -2.156440 2.210333 7 6 0 -0.733675 -2.042431 1.044396 8 6 0 -1.927231 -1.923643 -0.893595 9 8 0 -0.698343 -2.283415 -0.332311 10 8 0 0.282035 -2.313632 1.661631 11 8 0 -2.033635 -2.084544 -2.097333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118541 0.000000 3 H 1.118785 1.813827 0.000000 4 C 1.526046 2.206163 2.205963 0.000000 5 H 2.205963 2.369069 2.984343 1.118785 0.000000 6 H 2.206163 2.983051 2.369069 1.118541 1.813827 7 C 2.398626 3.174538 3.173069 1.508420 2.161475 8 C 1.508420 2.162222 2.161475 2.398626 3.173069 9 O 2.395390 3.148591 3.147056 2.395390 3.147056 10 O 3.607828 4.339223 4.337837 2.503973 2.889059 11 O 2.503973 2.889994 2.889059 3.607828 4.337837 6 7 8 9 10 6 H 0.000000 7 C 2.162222 0.000000 8 C 3.174538 2.279143 0.000000 9 O 3.148591 1.398085 1.398085 0.000000 10 O 2.889994 1.219097 3.400313 2.222129 0.000000 11 O 4.339223 3.400313 1.219097 2.222129 4.420930 11 11 O 0.000000 Stoichiometry C4H4O3 Framework group C2[C2(O),X(C4H4O2)] Deg. of freedom 14 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000365 -0.763023 -1.276531 2 1 0 0.905508 -1.185202 -1.778817 3 1 0 -0.908317 -1.183865 -1.776726 4 6 0 0.000365 0.763023 -1.276531 5 1 0 0.908317 1.183865 -1.776726 6 1 0 -0.905508 1.185202 -1.778817 7 6 0 0.000000 1.139572 0.184133 8 6 0 0.000000 -1.139572 0.184133 9 8 0 0.000000 0.000000 0.994083 10 8 0 0.000717 2.210465 0.766700 11 8 0 -0.000717 -2.210465 0.766700 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6094724 2.4017720 1.7196685 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 191.5974804403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\maleic acid energy cal.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) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892191. 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(RAM1) = -0.190416413045 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 0.9925 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 32 NOA= 19 NOB= 19 NVA= 13 NVB= 13 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=875138. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=3.07D-01 Max=2.89D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.54D-02 Max=2.01D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=5.86D-03 Max=4.93D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=1.32D-03 Max=1.03D-02 NDo= 21 LinEq1: Iter= 4 NonCon= 21 RMS=1.87D-04 Max=1.09D-03 NDo= 21 LinEq1: Iter= 5 NonCon= 21 RMS=1.96D-05 Max=8.59D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 21 RMS=1.91D-06 Max=9.00D-06 NDo= 21 LinEq1: Iter= 7 NonCon= 19 RMS=2.23D-07 Max=1.04D-06 NDo= 21 LinEq1: Iter= 8 NonCon= 2 RMS=2.39D-08 Max=1.03D-07 NDo= 21 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=1.35D-08 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 40.50 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) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55526 -1.45679 -1.38177 -1.27986 -1.02207 Alpha occ. eigenvalues -- -0.87079 -0.82257 -0.68094 -0.67713 -0.65717 Alpha occ. eigenvalues -- -0.59586 -0.57229 -0.57135 -0.56528 -0.53498 Alpha occ. eigenvalues -- -0.47992 -0.46441 -0.44194 -0.43413 Alpha virt. eigenvalues -- 0.00421 0.03019 0.05097 0.07623 0.08814 Alpha virt. eigenvalues -- 0.09187 0.09996 0.12482 0.12859 0.13237 Alpha virt. eigenvalues -- 0.18296 0.21506 0.21915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.202558 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861459 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861541 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.202558 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861541 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861459 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.701523 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.701523 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.245928 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.249955 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.249955 Mulliken charges: 1 1 C -0.202558 2 H 0.138541 3 H 0.138459 4 C -0.202558 5 H 0.138459 6 H 0.138541 7 C 0.298477 8 C 0.298477 9 O -0.245928 10 O -0.249955 11 O -0.249955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074442 4 C 0.074442 7 C 0.298477 8 C 0.298477 9 O -0.245928 10 O -0.249955 11 O -0.249955 APT charges: 1 1 C -0.210853 2 H 0.109353 3 H 0.109211 4 C -0.210853 5 H 0.109211 6 H 0.109353 7 C 1.210837 8 C 1.210837 9 O -0.971067 10 O -0.733015 11 O -0.733015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007711 4 C 0.007711 7 C 1.210837 8 C 1.210837 9 O -0.971067 10 O -0.733015 11 O -0.733015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -5.0707 Tot= 5.0707 N-N= 1.915974804403D+02 E-N=-3.281915409145D+02 KE=-2.525523426892D+01 Symmetry A KE=-1.399878782233D+01 Symmetry B KE=-1.125644644659D+01 Exact polarizability: 20.129 0.022 61.462 0.000 0.000 39.903 Approx polarizability: 13.393 0.019 51.528 0.000 0.000 28.894 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 --- -9.0124 -4.9829 -0.0126 -0.0005 0.0060 11.9964 Low frequencies --- 128.5334 151.5744 388.0271 Diagonal vibrational polarizability: 3.6368316 16.5914303 7.7533962 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 B A Frequencies -- 128.5333 151.5710 388.0271 Red. masses -- 2.0015 15.8296 12.7713 Frc consts -- 0.0195 0.2143 1.1329 IR Inten -- 0.0000 1.6538 24.9542 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.03 0.00 0.00 0.00 0.04 0.19 2 1 0.38 0.23 0.17 0.01 0.00 -0.04 0.00 0.00 0.21 3 1 0.38 -0.23 -0.17 0.01 0.00 0.04 0.00 0.00 0.21 4 6 -0.18 0.00 0.00 0.03 0.00 0.00 0.00 -0.04 0.19 5 1 -0.38 0.23 -0.17 0.01 0.00 -0.04 0.00 0.00 0.21 6 1 -0.38 -0.23 0.17 0.01 0.00 0.04 0.00 0.00 0.21 7 6 -0.02 0.00 0.00 0.10 0.00 0.00 0.00 -0.03 0.17 8 6 0.02 0.00 0.00 0.10 0.00 0.00 0.00 0.03 0.17 9 8 0.00 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.31 10 8 0.09 0.00 0.00 -0.46 0.00 0.00 0.00 0.30 -0.45 11 8 -0.09 0.00 0.00 -0.46 0.00 0.00 0.00 -0.30 -0.45 4 5 6 A B B Frequencies -- 524.1675 532.8403 545.1098 Red. masses -- 3.1786 5.8933 2.4323 Frc consts -- 0.5145 0.9858 0.4258 IR Inten -- 0.0000 23.0754 6.4612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.13 -0.16 -0.01 0.00 0.00 2 1 0.21 0.01 0.40 0.01 0.28 -0.28 0.26 0.08 0.38 3 1 0.21 -0.01 -0.40 0.00 0.28 -0.28 0.26 -0.08 -0.38 4 6 0.03 0.00 0.00 0.00 0.13 0.16 -0.01 0.00 0.00 5 1 -0.21 0.01 -0.40 0.00 0.28 0.28 0.26 -0.08 0.38 6 1 -0.21 -0.01 0.40 0.01 0.28 0.28 0.26 0.08 -0.38 7 6 0.29 0.00 0.00 0.00 -0.15 0.19 -0.21 0.00 0.00 8 6 -0.29 0.00 0.00 0.00 -0.15 -0.19 -0.21 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.20 0.00 0.13 0.00 0.00 10 8 -0.10 0.00 0.00 0.00 0.08 -0.25 0.07 0.00 0.00 11 8 0.10 0.00 0.00 0.00 0.08 0.25 0.07 0.00 0.00 7 8 9 B A B Frequencies -- 683.9836 688.0281 853.1571 Red. masses -- 5.7603 13.9207 1.4498 Frc consts -- 1.5878 3.8826 0.6218 IR Inten -- 12.4725 0.0054 21.0417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 0.19 0.00 -0.07 0.13 0.09 0.00 0.00 2 1 0.03 0.31 0.22 0.00 0.10 0.00 -0.22 -0.41 -0.17 3 1 -0.03 0.32 0.22 0.00 0.10 0.00 -0.22 0.41 0.17 4 6 0.00 0.29 -0.19 0.00 0.07 0.13 0.09 0.00 0.00 5 1 -0.03 0.32 -0.22 0.00 -0.10 0.00 -0.22 0.41 -0.17 6 1 0.03 0.31 -0.22 0.00 -0.10 0.00 -0.22 -0.41 0.17 7 6 0.00 -0.09 -0.19 0.00 0.41 0.00 -0.10 0.00 0.00 8 6 0.00 -0.09 0.19 0.00 -0.41 0.00 -0.10 0.00 0.00 9 8 0.00 -0.02 0.00 0.00 0.00 -0.46 0.04 0.00 0.00 10 8 0.00 -0.18 -0.09 0.00 0.41 0.14 0.02 0.00 0.00 11 8 0.00 -0.18 0.09 0.00 -0.41 0.14 0.02 0.00 0.00 10 11 12 A A B Frequencies -- 1041.0558 1043.7132 1073.0584 Red. masses -- 5.4883 1.7877 3.1045 Frc consts -- 3.5046 1.1474 2.1062 IR Inten -- 4.8381 0.0005 4.3786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.32 0.14 0.00 0.00 0.00 -0.03 -0.18 2 1 0.06 0.03 0.41 -0.12 0.06 -0.46 -0.03 0.21 -0.41 3 1 -0.06 0.04 0.38 -0.12 -0.06 0.46 0.03 0.21 -0.40 4 6 0.00 -0.01 0.32 -0.14 0.00 0.00 0.00 -0.03 0.18 5 1 0.06 -0.04 0.38 0.12 0.06 0.46 0.03 0.21 0.40 6 1 -0.06 -0.03 0.41 0.12 -0.06 -0.46 -0.03 0.21 0.41 7 6 0.00 -0.07 -0.08 0.13 0.00 0.00 0.00 -0.02 -0.11 8 6 0.00 0.07 -0.08 -0.13 0.00 0.00 0.00 -0.02 0.11 9 8 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.23 0.00 10 8 0.00 -0.15 -0.09 -0.02 0.00 0.00 0.00 -0.10 -0.02 11 8 0.00 0.15 -0.09 0.02 0.00 0.00 0.00 -0.10 0.02 13 14 15 B A A Frequencies -- 1111.4436 1135.7364 1167.7905 Red. masses -- 1.1993 1.2366 1.3771 Frc consts -- 0.8729 0.9398 1.1065 IR Inten -- 5.8477 0.0006 7.9107 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.10 0.00 0.00 0.00 0.12 0.04 2 1 0.00 0.34 -0.36 0.06 0.48 -0.13 0.00 0.43 -0.24 3 1 0.00 -0.34 0.36 0.06 -0.47 0.12 0.00 0.43 -0.24 4 6 0.05 0.00 0.00 0.10 0.00 0.00 0.00 -0.12 0.04 5 1 0.00 -0.34 -0.36 -0.06 0.47 0.12 0.00 -0.43 -0.24 6 1 0.00 0.34 0.36 -0.06 -0.48 -0.13 0.00 -0.43 -0.24 7 6 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 8 6 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 9 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 17 18 B A B Frequencies -- 1300.0588 1304.2305 1355.7136 Red. masses -- 5.5061 2.7530 1.8909 Frc consts -- 5.4831 2.7591 2.0476 IR Inten -- 568.4000 22.7394 17.6302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.04 0.00 0.25 -0.10 0.00 -0.10 0.16 2 1 0.08 -0.19 0.35 0.14 -0.08 0.43 0.03 0.42 -0.23 3 1 -0.08 -0.19 0.35 -0.14 -0.08 0.43 -0.03 0.42 -0.23 4 6 0.00 0.05 -0.04 0.00 -0.25 -0.10 0.00 -0.10 -0.16 5 1 -0.08 -0.19 -0.35 0.14 0.08 0.43 -0.03 0.42 0.23 6 1 0.08 -0.19 -0.35 -0.14 0.08 0.43 0.03 0.42 0.23 7 6 0.00 -0.21 0.24 0.00 0.00 0.04 0.00 -0.03 0.05 8 6 0.00 -0.21 -0.24 0.00 0.00 0.04 0.00 -0.03 -0.05 9 8 0.00 0.37 0.00 0.00 0.00 -0.05 0.00 0.03 0.00 10 8 0.00 -0.04 0.00 0.00 0.02 0.02 0.00 0.03 0.02 11 8 0.00 -0.04 0.00 0.00 -0.02 0.02 0.00 0.03 -0.02 19 20 21 B A A Frequencies -- 1375.5851 1393.1521 1425.0983 Red. masses -- 1.1698 1.3200 5.6506 Frc consts -- 1.3042 1.5095 6.7614 IR Inten -- 25.9882 0.0369 155.6989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.07 0.00 -0.09 -0.04 0.00 -0.09 -0.10 2 1 -0.31 -0.25 -0.29 0.31 0.28 0.26 0.14 0.34 -0.12 3 1 0.31 -0.25 -0.29 -0.31 0.28 0.26 -0.14 0.34 -0.12 4 6 0.00 0.05 -0.07 0.00 0.09 -0.04 0.00 0.09 -0.10 5 1 0.31 -0.25 0.29 0.31 -0.28 0.26 0.14 -0.34 -0.12 6 1 -0.31 -0.25 0.29 -0.31 -0.28 0.26 -0.14 -0.34 -0.12 7 6 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 -0.19 0.33 8 6 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 0.19 0.33 9 8 0.00 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.26 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 22 23 24 B A A Frequencies -- 2100.2820 2178.7809 3034.4705 Red. masses -- 13.1233 13.0166 1.0906 Frc consts -- 34.1074 36.4061 5.9169 IR Inten -- 630.4328 83.6265 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 -0.06 -0.06 0.00 0.00 2 1 0.04 0.02 0.00 -0.01 -0.03 0.00 0.39 -0.19 -0.24 3 1 -0.04 0.02 0.00 0.01 -0.03 0.00 0.40 0.19 0.24 4 6 0.00 -0.04 -0.04 0.00 0.00 -0.06 0.06 0.00 0.00 5 1 -0.04 0.02 0.00 -0.01 0.03 0.00 -0.40 -0.19 0.24 6 1 0.04 0.02 0.00 0.01 0.03 0.00 -0.39 0.19 -0.24 7 6 0.00 0.48 0.33 0.00 0.53 0.28 0.00 0.00 0.00 8 6 0.00 0.48 -0.33 0.00 -0.53 0.28 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 8 0.00 -0.34 -0.19 0.00 -0.32 -0.17 0.00 0.00 0.00 11 8 0.00 -0.34 0.19 0.00 0.32 -0.17 0.00 0.00 0.00 25 26 27 B A B Frequencies -- 3055.2370 3112.7359 3116.1023 Red. masses -- 1.0970 1.0476 1.0521 Frc consts -- 6.0331 5.9801 6.0194 IR Inten -- 72.5045 42.8997 21.7892 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 -0.03 2 1 -0.38 0.20 0.23 0.42 -0.18 -0.22 -0.42 0.18 0.22 3 1 -0.40 -0.20 -0.24 -0.41 -0.18 -0.21 0.41 0.18 0.21 4 6 0.06 0.00 0.00 0.00 -0.03 0.03 0.00 -0.03 0.03 5 1 -0.40 -0.20 0.24 0.41 0.18 -0.21 0.41 0.18 -0.21 6 1 -0.38 0.20 -0.23 -0.42 0.18 -0.22 -0.42 0.18 -0.22 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Molecular mass: 100.01604 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 321.73101 751.420711049.47044 X 0.00030 0.00000 1.00000 Y 1.00000 0.00000 -0.00030 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26921 0.11527 0.08253 Rotational constants (GHZ): 5.60947 2.40177 1.71967 Zero-point vibrational energy 214249.2 (Joules/Mol) 51.20678 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.93 218.08 558.28 754.16 766.64 (Kelvin) 784.29 984.10 989.92 1227.50 1497.85 1501.67 1543.89 1599.12 1634.07 1680.19 1870.49 1876.49 1950.57 1979.16 2004.43 2050.40 3021.83 3134.78 4365.92 4395.80 4478.53 4483.37 Zero-point correction= 0.081603 (Hartree/Particle) Thermal correction to Energy= 0.087190 Thermal correction to Enthalpy= 0.088134 Thermal correction to Gibbs Free Energy= 0.052466 Sum of electronic and zero-point Energies= -0.108813 Sum of electronic and thermal Energies= -0.103227 Sum of electronic and thermal Enthalpies= -0.102282 Sum of electronic and thermal Free Energies= -0.137950 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.712 19.557 75.070 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.719 Rotational 0.889 2.981 25.653 Vibrational 52.935 13.595 9.698 Vibration 1 0.611 1.925 2.968 Vibration 2 0.619 1.901 2.652 Vibration 3 0.756 1.496 1.008 Vibration 4 0.879 1.196 0.600 Vibration 5 0.888 1.177 0.581 Vibration 6 0.900 1.150 0.554 Q Log10(Q) Ln(Q) Total Bot 0.736776D-24 -24.132664 -55.567513 Total V=0 0.252418D+14 13.402120 30.859522 Vib (Bot) 0.207867D-36 -36.682214 -84.463918 Vib (Bot) 1 0.158667D+01 0.200487 0.461638 Vib (Bot) 2 0.133717D+01 0.126187 0.290557 Vib (Bot) 3 0.463329D+00 -0.334111 -0.769318 Vib (Bot) 4 0.306765D+00 -0.513194 -1.181674 Vib (Bot) 5 0.299350D+00 -0.523821 -1.206143 Vib (Bot) 6 0.289241D+00 -0.538740 -1.240494 Vib (V=0) 0.712149D+01 0.852571 1.963116 Vib (V=0) 1 0.216359D+01 0.335174 0.771768 Vib (V=0) 2 0.192760D+01 0.285016 0.656274 Vib (V=0) 3 0.118167D+01 0.072496 0.166929 Vib (V=0) 4 0.108660D+01 0.036071 0.083058 Vib (V=0) 5 0.108276D+01 0.034533 0.079514 Vib (V=0) 6 0.107763D+01 0.032471 0.074767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393151D+08 7.594560 17.487120 Rotational 0.901549D+05 4.954990 11.409285 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051464 -0.000186077 -0.000189636 2 1 0.000046375 -0.000001344 -0.000037723 3 1 0.000074383 0.000059067 -0.000021422 4 6 0.000245484 0.000093879 0.000064493 5 1 -0.000001134 -0.000093875 -0.000025824 6 1 0.000040534 -0.000039955 -0.000018333 7 6 -0.000225679 0.000144891 0.000025281 8 6 -0.000152966 0.000035040 0.000218945 9 8 -0.000226708 0.000107731 0.000146227 10 8 0.000271043 -0.000110442 0.000181910 11 8 -0.000019870 -0.000008915 -0.000343917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343917 RMS 0.000139219 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000342495 RMS 0.000101062 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 --- 0.00169 0.00670 0.01783 0.03127 0.03695 Eigenvalues --- 0.04007 0.04207 0.04928 0.07151 0.07482 Eigenvalues --- 0.07925 0.08930 0.13989 0.17528 0.25550 Eigenvalues --- 0.27263 0.31841 0.32528 0.32586 0.32948 Eigenvalues --- 0.37591 0.39528 0.42838 0.43596 0.60369 Eigenvalues --- 1.19112 1.20378 Angle between quadratic step and forces= 74.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00076894 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 5.36D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11374 -0.00001 0.00000 0.00008 0.00008 2.11382 R2 2.11420 -0.00010 0.00000 -0.00038 -0.00038 2.11382 R3 2.88381 0.00024 0.00000 0.00064 0.00064 2.88445 R4 2.85050 -0.00020 0.00000 -0.00051 -0.00051 2.84999 R5 2.11420 -0.00010 0.00000 -0.00038 -0.00038 2.11382 R6 2.11374 -0.00001 0.00000 0.00008 0.00008 2.11382 R7 2.85050 -0.00020 0.00000 -0.00051 -0.00051 2.84999 R8 2.64200 0.00002 0.00000 -0.00002 -0.00002 2.64198 R9 2.30376 0.00034 0.00000 0.00027 0.00027 2.30403 R10 2.64200 0.00002 0.00000 -0.00002 -0.00002 2.64198 R11 2.30376 0.00034 0.00000 0.00027 0.00027 2.30403 A1 1.89074 0.00001 0.00000 0.00025 0.00025 1.89099 A2 1.95740 -0.00001 0.00000 -0.00034 -0.00034 1.95707 A3 1.91816 -0.00004 0.00000 -0.00076 -0.00076 1.91740 A4 1.95686 0.00001 0.00000 0.00020 0.00020 1.95707 A5 1.91689 -0.00002 0.00000 0.00051 0.00051 1.91740 A6 1.82310 0.00005 0.00000 0.00012 0.00012 1.82322 A7 1.95686 0.00001 0.00000 0.00020 0.00020 1.95707 A8 1.95740 -0.00001 0.00000 -0.00034 -0.00034 1.95707 A9 1.82310 0.00005 0.00000 0.00012 0.00012 1.82322 A10 1.89074 0.00001 0.00000 0.00025 0.00025 1.89099 A11 1.91689 -0.00002 0.00000 0.00051 0.00051 1.91740 A12 1.91816 -0.00004 0.00000 -0.00076 -0.00076 1.91740 A13 1.93640 -0.00017 0.00000 -0.00048 -0.00048 1.93592 A14 2.32132 0.00008 0.00000 0.00045 0.00045 2.32178 A15 2.02546 0.00009 0.00000 0.00003 0.00003 2.02549 A16 1.93640 -0.00017 0.00000 -0.00048 -0.00048 1.93592 A17 2.32132 0.00008 0.00000 0.00045 0.00045 2.32178 A18 2.02546 0.00009 0.00000 0.00003 0.00003 2.02549 A19 1.90579 0.00025 0.00000 0.00072 0.00072 1.90650 D1 -0.00255 0.00002 0.00000 0.00254 0.00254 0.00000 D2 2.12923 0.00004 0.00000 0.00277 0.00277 2.13201 D3 -2.07735 0.00001 0.00000 0.00176 0.00176 -2.07559 D4 -2.13433 0.00000 0.00000 0.00231 0.00232 -2.13201 D5 -0.00255 0.00002 0.00000 0.00254 0.00254 0.00000 D6 2.07405 -0.00001 0.00000 0.00153 0.00153 2.07558 D7 2.07405 -0.00001 0.00000 0.00153 0.00153 2.07558 D8 -2.07735 0.00001 0.00000 0.00176 0.00176 -2.07559 D9 -0.00075 -0.00001 0.00000 0.00074 0.00074 0.00000 D10 2.10366 0.00000 0.00000 -0.00137 -0.00137 2.10229 D11 -1.03905 0.00002 0.00000 -0.00024 -0.00024 -1.03930 D12 -2.10107 -0.00002 0.00000 -0.00122 -0.00122 -2.10229 D13 1.03940 0.00000 0.00000 -0.00009 -0.00009 1.03930 D14 0.00065 0.00001 0.00000 -0.00065 -0.00065 0.00000 D15 3.14112 0.00003 0.00000 0.00047 0.00047 -3.14159 D16 0.00065 0.00001 0.00000 -0.00065 -0.00065 0.00000 D17 3.14112 0.00003 0.00000 0.00047 0.00047 -3.14159 D18 -2.10107 -0.00002 0.00000 -0.00122 -0.00122 -2.10229 D19 1.03940 0.00000 0.00000 -0.00009 -0.00009 1.03930 D20 2.10366 0.00000 0.00000 -0.00137 -0.00137 2.10229 D21 -1.03905 0.00002 0.00000 -0.00024 -0.00024 -1.03930 D22 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D23 -3.14094 -0.00002 0.00000 -0.00066 -0.00066 3.14159 D24 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D25 -3.14094 -0.00002 0.00000 -0.00066 -0.00066 3.14159 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.002368 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-7.218438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RAM1|ZDO|C4H4O3|RW1813|16-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Tit le Card Required||0,1|C,-2.8701110502,-1.4019056601,0.161913402|H,-3.1 737685824,-0.3536752442,-0.0833179978|H,-3.7910096452,-2.0363452378,0. 1952583641|C,-2.0706919055,-1.4807651387,1.4594214649|H,-1.9305293094, -0.4753210023,1.9296514318|H,-2.5510341876,-2.1564400357,2.2103329554| C,-0.7336748263,-2.0424311756,1.0443955978|C,-1.9272312708,-1.92364314 13,-0.8935948167|O,-0.698342972,-2.283414905,-0.3323107786|O,0.2820353 982,-2.3136319053,1.6616307097|O,-2.0336347815,-2.0845435783,-2.097333 0032||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1904164|RMSD=4.649e-010 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0.00016382,0.00032473,0.00038842,-0.00008985,0.00024104,-0.00682448,0. 00580165,0.01181576,-0.05206763,-0.01315218,-0.07105193,-0.02117635,0. 00015473,-0.07155057,-0.00194313,-0.00048065,-0.00585057,0.07774586,0. 00589270,0.01289326,-0.01999913,-0.00100054,0.00065268,0.00128676,0.00 074213,-0.00131177,-0.00176177,0.00171742,-0.00032112,-0.00090737,-0.0 0008385,0.00007744,0.00001468,-0.00036184,-0.00005064,-0.00016266,0.00 303008,0.00227907,-0.00132993,-0.00873923,-0.07423041,-0.13090107,0.00 057753,0.01261222,0.00826864,-0.00021772,-0.00034853,0.00110145,-0.001 55656,0.04774805,0.00887176,-0.01461991,-0.05003821,-0.00004631,0.0010 6678,-0.00226270,-0.00124208,-0.00108427,-0.00135066,0.00408208,-0.002 02404,-0.00270738,-0.00014295,0.00059730,0.00003276,-0.00044518,-0.000 32040,0.00021629,-0.00490252,0.00481627,0.02178880,-0.04455421,-0.1406 6393,-1.00068417,-0.06892786,0.00732462,-0.09745653,-0.00426391,0.0005 1706,-0.00695216,0.11157126,0.14439039,1.13941378||0.00005146,0.000186 08,0.00018964,-0.00004637,0.00000134,0.00003772,-0.00007438,-0.0000590 7,0.00002142,-0.00024548,-0.00009388,-0.00006449,0.00000113,0.00009387 ,0.00002582,-0.00004053,0.00003995,0.00001833,0.00022568,-0.00014489,- 0.00002528,0.00015297,-0.00003504,-0.00021895,0.00022671,-0.00010773,- 0.00014623,-0.00027104,0.00011044,-0.00018191,0.00001987,0.00000892,0. 00034392|||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 19:38:18 2015.