Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11112. 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 06-Mar-2017 ****************************************** %chk=H:\transition part 2\Cyclooxygen2.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 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=3900000,71=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=3900000,71=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 -1.54799 -0.29412 0. H -0.42981 -0.29412 0. H -1.90915 0.76406 0. C -2.84252 -2.10471 -0.73587 H -3.37413 -2.8481 -1.32812 C -2.8426 -2.10469 0.73591 H -3.37421 -2.848 1.32831 O -2.09513 -1.05973 1.17989 O -2.09505 -1.05976 -1.17992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1182 estimate D2E/DX2 ! ! R2 R(1,3) 1.1181 estimate D2E/DX2 ! ! R3 R(1,8) 1.5092 estimate D2E/DX2 ! ! R4 R(1,9) 1.5092 estimate D2E/DX2 ! ! R5 R(4,5) 1.089 estimate D2E/DX2 ! ! R6 R(4,6) 1.4718 estimate D2E/DX2 ! ! R7 R(4,9) 1.3593 estimate D2E/DX2 ! ! R8 R(6,7) 1.0891 estimate D2E/DX2 ! ! R9 R(6,8) 1.3593 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.8451 estimate D2E/DX2 ! ! A2 A(2,1,8) 111.2562 estimate D2E/DX2 ! ! A3 A(2,1,9) 111.2528 estimate D2E/DX2 ! ! A4 A(3,1,8) 111.2847 estimate D2E/DX2 ! ! A5 A(3,1,9) 111.2866 estimate D2E/DX2 ! ! A6 A(8,1,9) 102.853 estimate D2E/DX2 ! ! A7 A(5,4,6) 122.9433 estimate D2E/DX2 ! ! A8 A(5,4,9) 127.9886 estimate D2E/DX2 ! ! A9 A(6,4,9) 109.0681 estimate D2E/DX2 ! ! A10 A(4,6,7) 122.9549 estimate D2E/DX2 ! ! A11 A(4,6,8) 109.0622 estimate D2E/DX2 ! ! A12 A(7,6,8) 127.9829 estimate D2E/DX2 ! ! A13 A(1,8,6) 109.5107 estimate D2E/DX2 ! ! A14 A(1,9,4) 109.5061 estimate D2E/DX2 ! ! D1 D(2,1,8,6) -119.2177 estimate D2E/DX2 ! ! D2 D(3,1,8,6) 119.2143 estimate D2E/DX2 ! ! D3 D(9,1,8,6) -0.0284 estimate D2E/DX2 ! ! D4 D(2,1,9,4) 119.219 estimate D2E/DX2 ! ! D5 D(3,1,9,4) -119.2141 estimate D2E/DX2 ! ! D6 D(8,1,9,4) 0.0273 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0001 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.9936 estimate D2E/DX2 ! ! D9 D(9,4,6,7) -179.9952 estimate D2E/DX2 ! ! D10 D(9,4,6,8) -0.0017 estimate D2E/DX2 ! ! D11 D(5,4,9,1) 179.988 estimate D2E/DX2 ! ! D12 D(6,4,9,1) -0.017 estimate D2E/DX2 ! ! D13 D(4,6,8,1) 0.0197 estimate D2E/DX2 ! ! D14 D(7,6,8,1) -179.9872 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547988 -0.294118 0.000000 2 1 0 -0.429813 -0.294118 0.000000 3 1 0 -1.909151 0.764058 0.000000 4 6 0 -2.842518 -2.104707 -0.735867 5 1 0 -3.374133 -2.848104 -1.328122 6 6 0 -2.842598 -2.104695 0.735909 7 1 0 -3.374215 -2.847997 1.328313 8 8 0 -2.095129 -1.059734 1.179889 9 8 0 -2.095050 -1.059757 -1.179921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118175 0.000000 3 H 1.118112 1.818840 0.000000 4 C 2.344257 3.104976 3.105235 0.000000 5 H 3.409041 4.117739 4.117984 1.089045 0.000000 6 C 2.344305 3.105041 3.105258 1.471776 2.257302 7 H 3.409079 4.117793 4.117981 2.257437 2.656435 8 O 1.509195 2.179813 2.180125 2.306660 3.335302 9 O 1.509203 2.179778 2.180154 1.359343 2.203679 6 7 8 9 6 C 0.000000 7 H 1.089062 0.000000 8 O 1.359328 2.203628 0.000000 9 O 2.306757 3.335461 2.359810 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230103 -0.000292 0.000181 2 1 0 1.880509 -0.000413 -0.909372 3 1 0 1.880774 -0.000485 0.909467 4 6 0 -0.995487 0.736112 0.000054 5 1 0 -1.909266 1.328588 0.000097 6 6 0 -0.995879 -0.735664 0.000067 7 1 0 -1.909868 -1.327847 0.000120 8 8 0 0.288791 -1.179954 -0.000141 9 8 0 0.289388 1.179856 -0.000125 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3161930 8.0531837 4.2047784 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 115.7990172703 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.576243161936E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9962 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16236 -1.07565 -0.95031 -0.87747 -0.79509 Alpha occ. eigenvalues -- -0.65486 -0.61644 -0.59646 -0.58335 -0.49584 Alpha occ. eigenvalues -- -0.47240 -0.47156 -0.46701 -0.30018 Alpha virt. eigenvalues -- 0.02155 0.03078 0.05727 0.12304 0.14844 Alpha virt. eigenvalues -- 0.15965 0.16608 0.16638 0.19810 0.20342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.772906 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869032 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.869020 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.060514 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.811964 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.060491 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 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 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.811955 0.000000 0.000000 8 O 0.000000 6.372073 0.000000 9 O 0.000000 0.000000 6.372045 Mulliken charges: 1 1 C 0.227094 2 H 0.130968 3 H 0.130980 4 C -0.060514 5 H 0.188036 6 C -0.060491 7 H 0.188045 8 O -0.372073 9 O -0.372045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.489042 4 C 0.127522 6 C 0.127554 8 O -0.372073 9 O -0.372045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1403 Y= -0.0002 Z= 0.0009 Tot= 0.1403 N-N= 1.157990172703D+02 E-N=-1.975791895835D+02 KE=-1.509612138624D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017794273 -0.025049643 -0.000003963 2 1 -0.013878727 -0.011447742 0.000003057 3 1 -0.006388114 -0.016844455 -0.000001115 4 6 -0.011170437 -0.015608842 0.118146499 5 1 0.013293803 0.018589014 -0.004964393 6 6 -0.011146275 -0.015599235 -0.118151158 7 1 0.013295567 0.018591473 0.004944181 8 8 0.016902507 0.023695265 -0.001211060 9 8 0.016885948 0.023674165 0.001237951 ------------------------------------------------------------------- Cartesian Forces: Max 0.118151158 RMS 0.034979443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092967018 RMS 0.020178223 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00540 0.01383 0.01449 0.01730 0.07527 Eigenvalues --- 0.09682 0.10859 0.11361 0.16000 0.16000 Eigenvalues --- 0.22601 0.23372 0.30156 0.31013 0.31750 Eigenvalues --- 0.31756 0.34628 0.34921 0.34923 0.49755 Eigenvalues --- 0.52574 RFO step: Lambda=-4.36680857D-02 EMin= 5.40127271D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.05423531 RMS(Int)= 0.00091098 Iteration 2 RMS(Cart)= 0.00094983 RMS(Int)= 0.00013952 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00013952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11304 -0.01388 0.00000 -0.03152 -0.03152 2.08153 R2 2.11293 -0.01388 0.00000 -0.03151 -0.03151 2.08141 R3 2.85197 -0.03720 0.00000 -0.08225 -0.08211 2.76985 R4 2.85198 -0.03720 0.00000 -0.08223 -0.08210 2.76988 R5 2.05800 -0.01648 0.00000 -0.03440 -0.03440 2.02360 R6 2.78125 -0.09297 0.00000 -0.19457 -0.19474 2.58651 R7 2.56879 0.00313 0.00000 0.00368 0.00362 2.57241 R8 2.05803 -0.01649 0.00000 -0.03443 -0.03443 2.02360 R9 2.56876 0.00315 0.00000 0.00371 0.00366 2.57241 A1 1.89971 0.01175 0.00000 0.06047 0.06048 1.96019 A2 1.94179 -0.00633 0.00000 -0.02640 -0.02622 1.91557 A3 1.94173 -0.00632 0.00000 -0.02637 -0.02619 1.91554 A4 1.94229 -0.00636 0.00000 -0.02664 -0.02645 1.91583 A5 1.94232 -0.00636 0.00000 -0.02665 -0.02646 1.91585 A6 1.79512 0.01290 0.00000 0.04122 0.04174 1.83686 A7 2.14577 0.01135 0.00000 0.05469 0.05483 2.20059 A8 2.23382 -0.02280 0.00000 -0.08284 -0.08271 2.15111 A9 1.90360 0.01146 0.00000 0.02815 0.02788 1.93148 A10 2.14597 0.01132 0.00000 0.05460 0.05474 2.20070 A11 1.90349 0.01148 0.00000 0.02822 0.02796 1.93146 A12 2.23372 -0.02280 0.00000 -0.08283 -0.08270 2.15103 A13 1.91132 -0.01793 0.00000 -0.04883 -0.04882 1.86250 A14 1.91124 -0.01791 0.00000 -0.04876 -0.04876 1.86248 D1 -2.08074 0.00308 0.00000 0.02014 0.02025 -2.06050 D2 2.08068 -0.00311 0.00000 -0.02029 -0.02040 2.06029 D3 -0.00050 0.00002 0.00000 0.00014 0.00014 -0.00036 D4 2.08076 -0.00309 0.00000 -0.02015 -0.02026 2.06051 D5 -2.08068 0.00311 0.00000 0.02029 0.02040 -2.06028 D6 0.00048 -0.00002 0.00000 -0.00013 -0.00013 0.00035 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14148 0.00001 0.00000 0.00007 0.00007 3.14155 D9 -3.14151 -0.00001 0.00000 -0.00006 -0.00006 -3.14157 D10 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D11 3.14138 0.00000 0.00000 0.00002 0.00002 3.14140 D12 -0.00030 0.00001 0.00000 0.00008 0.00008 -0.00022 D13 0.00034 -0.00001 0.00000 -0.00010 -0.00010 0.00024 D14 -3.14137 0.00000 0.00000 -0.00002 -0.00002 -3.14139 Item Value Threshold Converged? Maximum Force 0.092967 0.000450 NO RMS Force 0.020178 0.000300 NO Maximum Displacement 0.126731 0.001800 NO RMS Displacement 0.054617 0.001200 NO Predicted change in Energy=-2.312647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572119 -0.328013 0.000007 2 1 0 -0.471123 -0.361181 0.000017 3 1 0 -1.959381 0.703099 -0.000011 4 6 0 -2.830495 -2.087891 -0.684342 5 1 0 -3.333914 -2.791797 -1.315045 6 6 0 -2.830542 -2.087857 0.684383 7 1 0 -3.333966 -2.791676 1.315185 8 8 0 -2.089553 -1.051899 1.164760 9 8 0 -2.089499 -1.051956 -1.164752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101496 0.000000 3 H 1.101437 1.829646 0.000000 4 C 2.269144 3.002751 3.002794 0.000000 5 H 3.302047 3.979052 3.979064 1.070841 0.000000 6 C 2.269152 3.002770 3.002791 1.368725 2.178675 7 H 3.302035 3.979051 3.979030 2.178739 2.630230 8 O 1.465742 2.110222 2.110368 2.245318 3.274922 9 O 1.465755 2.110213 2.110395 1.361261 2.144342 6 7 8 9 6 C 0.000000 7 H 1.070845 0.000000 8 O 1.361263 2.144299 0.000000 9 O 2.245336 3.274968 2.329512 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184990 -0.000054 0.000128 2 1 0 1.798446 -0.000060 -0.914729 3 1 0 1.798443 -0.000100 0.914917 4 6 0 -0.978464 0.684404 0.000032 5 1 0 -1.843830 1.315151 0.000090 6 6 0 -0.978532 -0.684320 0.000039 7 1 0 -1.843895 -1.315079 0.000105 8 8 0 0.295128 -1.164762 -0.000103 9 8 0 0.295231 1.164750 -0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7624076 8.4493630 4.4286936 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.3287535495 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\transition part 2\Cyclooxygen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000008 -0.000098 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.803419423943E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9947 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000865211 0.001109995 -0.000003095 2 1 -0.002661956 -0.005097734 0.000001088 3 1 -0.003988441 -0.004164591 -0.000001475 4 6 -0.015907637 -0.022238447 0.031946586 5 1 0.005596511 0.007823066 -0.010835203 6 6 -0.015898457 -0.022232912 -0.031939339 7 1 0.005595319 0.007822446 0.010825180 8 8 0.013200654 0.018490679 0.015957409 9 8 0.013198797 0.018487499 -0.015951150 ------------------------------------------------------------------- Cartesian Forces: Max 0.031946586 RMS 0.014355948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021686850 RMS 0.007384280 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.27D-02 DEPred=-2.31D-02 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0805D-01 Trust test= 9.82D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00539 0.01367 0.01453 0.01678 0.07436 Eigenvalues --- 0.09563 0.11077 0.11503 0.13046 0.16000 Eigenvalues --- 0.22546 0.23326 0.30151 0.31017 0.31737 Eigenvalues --- 0.31754 0.34906 0.34922 0.40540 0.49674 Eigenvalues --- 0.62560 RFO step: Lambda=-7.48826998D-03 EMin= 5.39015959D-03 Quartic linear search produced a step of 0.20463. Iteration 1 RMS(Cart)= 0.04532625 RMS(Int)= 0.00239100 Iteration 2 RMS(Cart)= 0.00226916 RMS(Int)= 0.00010743 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00010743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08153 -0.00251 -0.00645 -0.00516 -0.01161 2.06991 R2 2.08141 -0.00250 -0.00645 -0.00512 -0.01157 2.06984 R3 2.76985 -0.00185 -0.01680 0.00200 -0.01471 2.75514 R4 2.76988 -0.00185 -0.01680 0.00199 -0.01472 2.75515 R5 2.02360 -0.00139 -0.00704 -0.00050 -0.00754 2.01606 R6 2.58651 -0.00665 -0.03985 0.00341 -0.03655 2.54996 R7 2.57241 0.02168 0.00074 0.04833 0.04903 2.62144 R8 2.02360 -0.00140 -0.00704 -0.00050 -0.00755 2.01605 R9 2.57241 0.02169 0.00075 0.04834 0.04904 2.62146 A1 1.96019 0.00528 0.01238 0.03512 0.04751 2.00770 A2 1.91557 -0.00315 -0.00537 -0.01451 -0.01971 1.89585 A3 1.91554 -0.00314 -0.00536 -0.01450 -0.01970 1.89584 A4 1.91583 -0.00316 -0.00541 -0.01471 -0.01996 1.89587 A5 1.91585 -0.00317 -0.00542 -0.01473 -0.01998 1.89587 A6 1.83686 0.00741 0.00854 0.02212 0.03104 1.86790 A7 2.20059 0.01450 0.01122 0.08943 0.10074 2.30133 A8 2.15111 -0.01468 -0.01693 -0.09001 -0.10684 2.04428 A9 1.93148 0.00017 0.00571 0.00058 0.00609 1.93758 A10 2.20070 0.01449 0.01120 0.08937 0.10066 2.30137 A11 1.93146 0.00018 0.00572 0.00059 0.00613 1.93758 A12 2.15103 -0.01467 -0.01692 -0.08996 -0.10679 2.04424 A13 1.86250 -0.00388 -0.00999 -0.01165 -0.02164 1.84086 A14 1.86248 -0.00388 -0.00998 -0.01164 -0.02162 1.84086 D1 -2.06050 0.00119 0.00414 0.01225 0.01648 -2.04401 D2 2.06029 -0.00120 -0.00417 -0.01226 -0.01652 2.04377 D3 -0.00036 0.00001 0.00003 0.00018 0.00021 -0.00014 D4 2.06051 -0.00119 -0.00415 -0.01225 -0.01648 2.04402 D5 -2.06028 0.00120 0.00417 0.01225 0.01651 -2.04377 D6 0.00035 -0.00001 -0.00003 -0.00017 -0.00020 0.00015 D7 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D8 3.14155 0.00000 0.00001 0.00003 0.00005 -3.14159 D9 -3.14157 0.00000 -0.00001 -0.00002 -0.00003 3.14158 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 3.14140 0.00000 0.00000 0.00009 0.00009 3.14150 D12 -0.00022 0.00001 0.00002 0.00011 0.00012 -0.00009 D13 0.00024 -0.00001 -0.00002 -0.00013 -0.00015 0.00009 D14 -3.14139 0.00000 0.00000 -0.00009 -0.00010 -3.14149 Item Value Threshold Converged? Maximum Force 0.021687 0.000450 NO RMS Force 0.007384 0.000300 NO Maximum Displacement 0.135085 0.001800 NO RMS Displacement 0.045216 0.001200 NO Predicted change in Energy=-5.400950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581292 -0.340983 0.000009 2 1 0 -0.487526 -0.399868 0.000026 3 1 0 -1.990734 0.674925 -0.000034 4 6 0 -2.838848 -2.099552 -0.674661 5 1 0 -3.301088 -2.745892 -1.386529 6 6 0 -2.838875 -2.099511 0.674721 7 1 0 -3.301132 -2.745782 1.386635 8 8 0 -2.085570 -1.046214 1.172182 9 8 0 -2.085525 -1.046291 -1.172147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095350 0.000000 3 H 1.095313 1.847921 0.000000 4 C 2.264772 2.978732 2.978614 0.000000 5 H 3.265543 3.916949 3.916807 1.066853 0.000000 6 C 2.264767 2.978731 2.978612 1.349382 2.209117 7 H 3.265523 3.916934 3.916788 2.209131 2.773163 8 O 1.457957 2.084576 2.084564 2.255610 3.303541 9 O 1.457964 2.084574 2.084567 1.387208 2.100523 6 7 8 9 6 C 0.000000 7 H 1.066850 0.000000 8 O 1.387216 2.100502 0.000000 9 O 2.255599 3.303533 2.344329 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172413 0.000050 0.000051 2 1 0 1.760762 0.000085 -0.923874 3 1 0 1.760582 0.000080 0.924047 4 6 0 -0.989555 0.674650 0.000011 5 1 0 -1.784198 1.386491 0.000046 6 6 0 -0.989493 -0.674732 0.000009 7 1 0 -1.784044 -1.386672 0.000048 8 8 0 0.305475 -1.172151 -0.000043 9 8 0 0.305363 1.172178 -0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8100938 8.3569470 4.4177947 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.2931710468 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\transition part 2\Cyclooxygen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000005 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.866508017775E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004379675 0.006093859 -0.000002104 2 1 0.001409446 -0.001439444 0.000000353 3 1 -0.001824269 0.000883514 -0.000000131 4 6 -0.006631258 -0.009271884 0.005490067 5 1 0.001954680 0.002731327 -0.005378889 6 6 -0.006629000 -0.009268442 -0.005483833 7 1 0.001952940 0.002729214 0.005377423 8 8 0.002692671 0.003769170 0.004216816 9 8 0.002695116 0.003772685 -0.004219702 ------------------------------------------------------------------- Cartesian Forces: Max 0.009271884 RMS 0.004486276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008699106 RMS 0.003208422 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.31D-03 DEPred=-5.40D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 8.4853D-01 7.1596D-01 Trust test= 1.17D+00 RLast= 2.39D-01 DXMaxT set to 7.16D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.01313 0.01475 0.01603 0.07357 Eigenvalues --- 0.08569 0.10689 0.11236 0.11628 0.16000 Eigenvalues --- 0.22528 0.25581 0.30336 0.31035 0.31753 Eigenvalues --- 0.32049 0.34922 0.34924 0.43121 0.49694 Eigenvalues --- 0.63756 RFO step: Lambda=-9.62803655D-04 EMin= 5.41156137D-03 Quartic linear search produced a step of 0.48358. Iteration 1 RMS(Cart)= 0.03000304 RMS(Int)= 0.00125278 Iteration 2 RMS(Cart)= 0.00117431 RMS(Int)= 0.00002207 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06991 0.00148 -0.00562 0.00748 0.00187 2.07178 R2 2.06984 0.00150 -0.00560 0.00754 0.00194 2.07179 R3 2.75514 0.00274 -0.00711 0.00779 0.00071 2.75585 R4 2.75515 0.00274 -0.00712 0.00778 0.00070 2.75585 R5 2.01606 0.00109 -0.00364 0.00329 -0.00036 2.01570 R6 2.54996 0.00322 -0.01768 0.00493 -0.01278 2.53718 R7 2.62144 0.00870 0.02371 0.00469 0.02839 2.64983 R8 2.01605 0.00109 -0.00365 0.00329 -0.00036 2.01570 R9 2.62146 0.00870 0.02372 0.00468 0.02838 2.64984 A1 2.00770 0.00132 0.02297 0.00771 0.03069 2.03838 A2 1.89585 0.00019 -0.00953 0.00391 -0.00565 1.89021 A3 1.89584 0.00019 -0.00952 0.00391 -0.00564 1.89020 A4 1.89587 0.00018 -0.00965 0.00399 -0.00569 1.89019 A5 1.89587 0.00018 -0.00966 0.00400 -0.00569 1.89018 A6 1.86790 -0.00235 0.01501 -0.02629 -0.01122 1.85668 A7 2.30133 0.00721 0.04872 0.02441 0.07315 2.37448 A8 2.04428 -0.00539 -0.05166 -0.01648 -0.06812 1.97616 A9 1.93758 -0.00182 0.00295 -0.00793 -0.00503 1.93255 A10 2.30137 0.00720 0.04868 0.02441 0.07311 2.37448 A11 1.93758 -0.00182 0.00296 -0.00795 -0.00503 1.93255 A12 2.04424 -0.00539 -0.05164 -0.01646 -0.06808 1.97616 A13 1.84086 0.00299 -0.01047 0.02109 0.01064 1.85150 A14 1.84086 0.00299 -0.01045 0.02107 0.01064 1.85150 D1 -2.04401 0.00094 0.00797 0.00750 0.01546 -2.02856 D2 2.04377 -0.00094 -0.00799 -0.00728 -0.01525 2.02851 D3 -0.00014 0.00000 0.00010 0.00004 0.00014 0.00000 D4 2.04402 -0.00095 -0.00797 -0.00751 -0.01547 2.02856 D5 -2.04377 0.00094 0.00799 0.00728 0.01525 -2.02852 D6 0.00015 0.00000 -0.00010 -0.00005 -0.00015 0.00000 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.14159 0.00000 0.00002 -0.00004 -0.00002 3.14158 D9 3.14158 0.00000 -0.00002 0.00003 0.00002 -3.14158 D10 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 D11 3.14150 0.00000 0.00005 0.00006 0.00010 -3.14158 D12 -0.00009 0.00000 0.00006 0.00004 0.00010 0.00000 D13 0.00009 0.00000 -0.00007 -0.00001 -0.00008 0.00001 D14 -3.14149 0.00000 -0.00005 -0.00006 -0.00011 3.14159 Item Value Threshold Converged? Maximum Force 0.008699 0.000450 NO RMS Force 0.003208 0.000300 NO Maximum Displacement 0.099478 0.001800 NO RMS Displacement 0.029791 0.001200 NO Predicted change in Energy=-1.221233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579620 -0.338662 0.000005 2 1 0 -0.485905 -0.414447 0.000025 3 1 0 -2.004946 0.671815 -0.000041 4 6 0 -2.850753 -2.116193 -0.671271 5 1 0 -3.281374 -2.718411 -1.439170 6 6 0 -2.850781 -2.116148 0.671348 7 1 0 -3.281431 -2.718315 1.439268 8 8 0 -2.087910 -1.049365 1.167597 9 8 0 -2.087871 -1.049442 -1.167559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096338 0.000000 3 H 1.096342 1.867471 0.000000 4 C 2.286046 2.989830 2.989804 0.000000 5 H 3.260429 3.897971 3.897948 1.066663 0.000000 6 C 2.286046 2.989833 2.989806 1.342619 2.236608 7 H 3.260428 3.897973 3.897949 2.236607 2.878438 8 O 1.458331 2.081530 2.081520 2.258647 3.317424 9 O 1.458332 2.081529 2.081514 1.402229 2.069705 6 7 8 9 6 C 0.000000 7 H 1.066661 0.000000 8 O 1.402234 2.069708 0.000000 9 O 2.258643 3.317418 2.335155 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181728 0.000013 -0.000001 2 1 0 1.756288 0.000022 -0.933723 3 1 0 1.756252 0.000025 0.933748 4 6 0 -1.003536 0.671299 -0.000001 5 1 0 -1.743872 1.439201 -0.000008 6 6 0 -1.003522 -0.671320 0.000003 7 1 0 -1.743840 -1.439237 -0.000003 8 8 0 0.307962 -1.167575 -0.000002 9 8 0 0.307932 1.167580 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7036188 8.3730269 4.3980944 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1528027177 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\transition part 2\Cyclooxygen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000004 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.879875072198E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385577 0.000545402 -0.000000486 2 1 0.000693072 0.000330594 0.000000156 3 1 0.000090695 0.000763182 0.000000380 4 6 -0.000302971 -0.000424130 -0.003248546 5 1 -0.000066200 -0.000092159 -0.001385065 6 6 -0.000301190 -0.000422521 0.003249332 7 1 -0.000066511 -0.000092340 0.001385722 8 8 -0.000217203 -0.000304855 0.000378097 9 8 -0.000215269 -0.000303173 -0.000379589 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249332 RMS 0.001013034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004435515 RMS 0.000935896 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.34D-03 DEPred=-1.22D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.2041D+00 4.6641D-01 Trust test= 1.09D+00 RLast= 1.55D-01 DXMaxT set to 7.16D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00552 0.01278 0.01495 0.01552 0.07504 Eigenvalues --- 0.08211 0.10339 0.11106 0.11496 0.16000 Eigenvalues --- 0.22527 0.25611 0.30438 0.31026 0.31753 Eigenvalues --- 0.32058 0.34921 0.34923 0.45355 0.49663 Eigenvalues --- 0.61192 RFO step: Lambda=-5.93811804D-05 EMin= 5.52389440D-03 Quartic linear search produced a step of 0.10933. Iteration 1 RMS(Cart)= 0.00526587 RMS(Int)= 0.00002600 Iteration 2 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07178 0.00067 0.00020 0.00108 0.00128 2.07306 R2 2.07179 0.00067 0.00021 0.00107 0.00128 2.07307 R3 2.75585 0.00107 0.00008 0.00056 0.00063 2.75648 R4 2.75585 0.00107 0.00008 0.00056 0.00063 2.75648 R5 2.01570 0.00108 -0.00004 0.00227 0.00223 2.01794 R6 2.53718 0.00444 -0.00140 0.00889 0.00749 2.54467 R7 2.64983 0.00052 0.00310 -0.00147 0.00163 2.65146 R8 2.01570 0.00108 -0.00004 0.00228 0.00224 2.01793 R9 2.64984 0.00052 0.00310 -0.00147 0.00163 2.65147 A1 2.03838 -0.00038 0.00335 -0.00414 -0.00079 2.03760 A2 1.89021 0.00017 -0.00062 0.00100 0.00037 1.89058 A3 1.89020 0.00017 -0.00062 0.00100 0.00038 1.89058 A4 1.89019 0.00017 -0.00062 0.00101 0.00038 1.89057 A5 1.89018 0.00017 -0.00062 0.00102 0.00039 1.89057 A6 1.85668 -0.00031 -0.00123 0.00047 -0.00077 1.85591 A7 2.37448 0.00125 0.00800 0.00243 0.01042 2.38490 A8 1.97616 -0.00052 -0.00745 -0.00118 -0.00863 1.96753 A9 1.93255 -0.00073 -0.00055 -0.00125 -0.00179 1.93076 A10 2.37448 0.00125 0.00799 0.00243 0.01042 2.38490 A11 1.93255 -0.00073 -0.00055 -0.00124 -0.00179 1.93076 A12 1.97616 -0.00052 -0.00744 -0.00118 -0.00863 1.96753 A13 1.85150 0.00088 0.00116 0.00101 0.00218 1.85368 A14 1.85150 0.00088 0.00116 0.00101 0.00217 1.85368 D1 -2.02856 -0.00012 0.00169 -0.00188 -0.00020 -2.02876 D2 2.02851 0.00012 -0.00167 0.00194 0.00028 2.02879 D3 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 D4 2.02856 0.00012 -0.00169 0.00189 0.00020 2.02876 D5 -2.02852 -0.00012 0.00167 -0.00193 -0.00026 -2.02879 D6 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D9 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D11 -3.14158 0.00000 0.00001 -0.00002 -0.00001 3.14159 D12 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D13 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 D14 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.004436 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.019872 0.001800 NO RMS Displacement 0.005262 0.001200 NO Predicted change in Energy=-4.232032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579965 -0.339131 0.000004 2 1 0 -0.485545 -0.414553 0.000029 3 1 0 -2.005138 0.672145 -0.000041 4 6 0 -2.852447 -2.118578 -0.673253 5 1 0 -3.278871 -2.714909 -1.449685 6 6 0 -2.852470 -2.118535 0.673329 7 1 0 -3.278923 -2.714814 1.449783 8 8 0 -2.088639 -1.050357 1.167529 9 8 0 -2.088594 -1.050438 -1.167494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097016 0.000000 3 H 1.097020 1.868175 0.000000 4 C 2.288868 2.993199 2.993207 0.000000 5 H 3.260705 3.898202 3.898204 1.067846 0.000000 6 C 2.288868 2.993197 2.993209 1.346582 2.246033 7 H 3.260704 3.898199 3.898207 2.246032 2.899468 8 O 1.458666 2.082598 2.082596 2.261190 3.322227 9 O 1.458668 2.082601 2.082595 1.403093 2.065637 6 7 8 9 6 C 0.000000 7 H 1.067845 0.000000 8 O 1.403096 2.065638 0.000000 9 O 2.261187 3.322224 2.335023 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182446 0.000012 -0.000007 2 1 0 1.757703 0.000017 -0.934096 3 1 0 1.757717 0.000022 0.934079 4 6 0 -1.005162 0.673280 -0.000003 5 1 0 -1.738266 1.449716 0.000008 6 6 0 -1.005148 -0.673301 -0.000006 7 1 0 -1.738235 -1.449752 0.000004 8 8 0 0.308030 -1.167508 0.000007 9 8 0 0.308003 1.167515 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6928003 8.3561989 4.3907896 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1009910628 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\transition part 2\Cyclooxygen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.880266012406E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068664 0.000100262 -0.000000361 2 1 0.000295798 0.000278536 -0.000000178 3 1 0.000169006 0.000369035 0.000000085 4 6 0.000143060 0.000201174 0.001290711 5 1 -0.000099608 -0.000140268 -0.000142307 6 6 0.000142906 0.000202246 -0.001290359 7 1 -0.000099667 -0.000140422 0.000142722 8 8 -0.000310504 -0.000436069 -0.000421492 9 8 -0.000309655 -0.000434493 0.000421180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290711 RMS 0.000422689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001318948 RMS 0.000302331 Search for a local minimum. Step number 5 out of a maximum of 47 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 2 3 4 5 DE= -3.91D-05 DEPred=-4.23D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 1.2041D+00 6.4311D-02 Trust test= 9.24D-01 RLast= 2.14D-02 DXMaxT set to 7.16D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00554 0.01273 0.01497 0.01545 0.07505 Eigenvalues --- 0.07689 0.09820 0.11102 0.11493 0.16000 Eigenvalues --- 0.22529 0.24989 0.31026 0.31134 0.31753 Eigenvalues --- 0.32235 0.34545 0.34922 0.46759 0.49662 Eigenvalues --- 0.69492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.52139736D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92600 0.07400 Iteration 1 RMS(Cart)= 0.00134468 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07306 0.00028 -0.00009 0.00103 0.00094 2.07400 R2 2.07307 0.00027 -0.00009 0.00103 0.00094 2.07400 R3 2.75648 0.00008 -0.00005 0.00056 0.00051 2.75699 R4 2.75648 0.00007 -0.00005 0.00055 0.00051 2.75699 R5 2.01794 0.00022 -0.00017 0.00102 0.00086 2.01879 R6 2.54467 -0.00132 -0.00055 -0.00192 -0.00247 2.54220 R7 2.65146 -0.00013 -0.00012 0.00017 0.00005 2.65151 R8 2.01793 0.00022 -0.00017 0.00102 0.00086 2.01879 R9 2.65147 -0.00013 -0.00012 0.00017 0.00005 2.65151 A1 2.03760 -0.00031 0.00006 -0.00240 -0.00234 2.03525 A2 1.89058 0.00026 -0.00003 0.00127 0.00124 1.89182 A3 1.89058 0.00026 -0.00003 0.00127 0.00124 1.89182 A4 1.89057 0.00027 -0.00003 0.00128 0.00125 1.89182 A5 1.89057 0.00027 -0.00003 0.00128 0.00125 1.89182 A6 1.85591 -0.00082 0.00006 -0.00285 -0.00279 1.85312 A7 2.38490 -0.00004 -0.00077 0.00181 0.00104 2.38594 A8 1.96753 0.00001 0.00064 -0.00140 -0.00076 1.96676 A9 1.93076 0.00003 0.00013 -0.00041 -0.00027 1.93048 A10 2.38490 -0.00004 -0.00077 0.00181 0.00104 2.38594 A11 1.93076 0.00003 0.00013 -0.00041 -0.00028 1.93048 A12 1.96753 0.00001 0.00064 -0.00140 -0.00076 1.96677 A13 1.85368 0.00038 -0.00016 0.00183 0.00167 1.85535 A14 1.85368 0.00038 -0.00016 0.00183 0.00167 1.85535 D1 -2.02876 -0.00001 0.00001 -0.00066 -0.00065 -2.02940 D2 2.02879 0.00001 -0.00002 0.00062 0.00060 2.02939 D3 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D4 2.02876 0.00001 -0.00002 0.00066 0.00064 2.02940 D5 -2.02879 -0.00001 0.00002 -0.00063 -0.00061 -2.02939 D6 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D9 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14157 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 3.14159 0.00000 0.00000 0.00001 0.00002 -3.14158 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.003676 0.001800 NO RMS Displacement 0.001344 0.001200 NO Predicted change in Energy=-4.864638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579469 -0.338437 0.000003 2 1 0 -0.484465 -0.412607 0.000025 3 1 0 -2.003652 0.673792 -0.000038 4 6 0 -2.853093 -2.119463 -0.672599 5 1 0 -3.279215 -2.715403 -1.450120 6 6 0 -2.853120 -2.119418 0.672675 7 1 0 -3.279271 -2.715305 1.450220 8 8 0 -2.089175 -1.051125 1.166524 9 8 0 -2.089132 -1.051202 -1.166489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097513 0.000000 3 H 1.097515 1.867670 0.000000 4 C 2.290538 2.996027 2.996024 0.000000 5 H 3.262201 3.900822 3.900825 1.068299 0.000000 6 C 2.290538 2.996028 2.996024 1.345274 2.245666 7 H 3.262201 3.900823 3.900825 2.245666 2.900340 8 O 1.458936 2.084110 2.084111 2.259931 3.321572 9 O 1.458936 2.084110 2.084111 1.403120 2.065504 6 7 8 9 6 C 0.000000 7 H 1.068299 0.000000 8 O 1.403121 2.065505 0.000000 9 O 2.259931 3.321572 2.333013 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183819 0.000000 0.000000 2 1 0 1.760439 0.000000 -0.933833 3 1 0 1.760436 0.000000 0.933837 4 6 0 -1.005729 0.672637 0.000002 5 1 0 -1.738331 1.450170 -0.000010 6 6 0 -1.005730 -0.672637 0.000003 7 1 0 -1.738332 -1.450170 -0.000008 8 8 0 0.307602 -1.166507 -0.000002 9 8 0 0.307602 1.166507 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6812252 8.3692842 4.3913673 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1003052896 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\transition part 2\Cyclooxygen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.880308438881E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263750 -0.000367729 -0.000000160 2 1 -0.000030857 0.000106291 0.000000036 3 1 0.000110833 0.000004578 0.000000019 4 6 0.000116776 0.000162235 -0.000252510 5 1 -0.000024977 -0.000034033 -0.000013048 6 6 0.000117472 0.000162502 0.000252391 7 1 -0.000025022 -0.000034043 0.000013144 8 8 -0.000000432 -0.000000012 -0.000042353 9 8 -0.000000043 0.000000210 0.000042481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367729 RMS 0.000128305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235495 RMS 0.000076576 Search for a local minimum. Step number 6 out of a maximum of 47 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 2 3 4 5 6 DE= -4.24D-06 DEPred=-4.86D-06 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-03 DXNew= 1.2041D+00 1.8959D-02 Trust test= 8.72D-01 RLast= 6.32D-03 DXMaxT set to 7.16D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00555 0.01273 0.01498 0.01544 0.07516 Eigenvalues --- 0.08092 0.08599 0.11084 0.11476 0.16000 Eigenvalues --- 0.22529 0.25824 0.31024 0.31156 0.31753 Eigenvalues --- 0.33845 0.34908 0.34922 0.49657 0.50367 Eigenvalues --- 0.70370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.87809658D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88134 0.11080 0.00786 Iteration 1 RMS(Cart)= 0.00029662 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07400 -0.00004 -0.00012 0.00008 -0.00004 2.07396 R2 2.07400 -0.00004 -0.00012 0.00008 -0.00005 2.07396 R3 2.75699 -0.00010 -0.00007 -0.00020 -0.00026 2.75673 R4 2.75699 -0.00010 -0.00007 -0.00020 -0.00026 2.75673 R5 2.01879 0.00004 -0.00012 0.00025 0.00013 2.01893 R6 2.54220 0.00024 0.00023 0.00024 0.00047 2.54267 R7 2.65151 -0.00016 -0.00002 -0.00040 -0.00042 2.65110 R8 2.01879 0.00004 -0.00012 0.00025 0.00013 2.01893 R9 2.65151 -0.00016 -0.00002 -0.00040 -0.00042 2.65110 A1 2.03525 -0.00010 0.00028 -0.00157 -0.00128 2.03397 A2 1.89182 -0.00001 -0.00015 0.00038 0.00023 1.89205 A3 1.89182 -0.00001 -0.00015 0.00038 0.00023 1.89205 A4 1.89182 -0.00001 -0.00015 0.00038 0.00023 1.89205 A5 1.89182 -0.00001 -0.00015 0.00038 0.00023 1.89205 A6 1.85312 0.00018 0.00034 0.00018 0.00051 1.85364 A7 2.38594 -0.00002 -0.00020 -0.00034 -0.00054 2.38539 A8 1.96676 0.00002 0.00016 0.00034 0.00049 1.96726 A9 1.93048 0.00000 0.00005 0.00000 0.00005 1.93053 A10 2.38594 -0.00002 -0.00020 -0.00034 -0.00054 2.38540 A11 1.93048 0.00000 0.00005 0.00000 0.00005 1.93053 A12 1.96677 0.00002 0.00016 0.00033 0.00049 1.96726 A13 1.85535 -0.00009 -0.00022 -0.00009 -0.00031 1.85504 A14 1.85535 -0.00009 -0.00021 -0.00009 -0.00031 1.85504 D1 -2.02940 -0.00007 0.00008 -0.00071 -0.00063 -2.03004 D2 2.02939 0.00007 -0.00007 0.00073 0.00066 2.03005 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D4 2.02940 0.00007 -0.00008 0.00071 0.00064 2.03004 D5 -2.02939 -0.00007 0.00007 -0.00073 -0.00066 -2.03005 D6 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00003 3.14158 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00002 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-4.059891D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4589 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.4589 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0683 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3453 -DE/DX = 0.0002 ! ! R7 R(4,9) 1.4031 -DE/DX = -0.0002 ! ! R8 R(6,7) 1.0683 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4031 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 116.6115 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 108.3934 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.3934 -DE/DX = 0.0 ! ! A4 A(3,1,8) 108.3934 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.3934 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.1762 -DE/DX = 0.0002 ! ! A7 A(5,4,6) 136.7042 -DE/DX = 0.0 ! ! A8 A(5,4,9) 112.6873 -DE/DX = 0.0 ! ! A9 A(6,4,9) 110.6085 -DE/DX = 0.0 ! ! A10 A(4,6,7) 136.7043 -DE/DX = 0.0 ! ! A11 A(4,6,8) 110.6084 -DE/DX = 0.0 ! ! A12 A(7,6,8) 112.6873 -DE/DX = 0.0 ! ! A13 A(1,8,6) 106.3035 -DE/DX = -0.0001 ! ! A14 A(1,9,4) 106.3035 -DE/DX = -0.0001 ! ! D1 D(2,1,8,6) -116.2762 -DE/DX = -0.0001 ! ! D2 D(3,1,8,6) 116.2755 -DE/DX = 0.0001 ! ! D3 D(9,1,8,6) -0.0003 -DE/DX = 0.0 ! ! D4 D(2,1,9,4) 116.2761 -DE/DX = 0.0001 ! ! D5 D(3,1,9,4) -116.2757 -DE/DX = -0.0001 ! ! D6 D(8,1,9,4) 0.0002 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -180.0011 -DE/DX = 0.0 ! ! D9 D(9,4,6,7) 180.001 -DE/DX = 0.0 ! ! D10 D(9,4,6,8) -0.0002 -DE/DX = 0.0 ! ! D11 D(5,4,9,1) 180.0007 -DE/DX = 0.0 ! ! D12 D(6,4,9,1) 0.0 -DE/DX = 0.0 ! ! D13 D(4,6,8,1) 0.0003 -DE/DX = 0.0 ! ! D14 D(7,6,8,1) -180.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579469 -0.338437 0.000003 2 1 0 -0.484465 -0.412607 0.000025 3 1 0 -2.003652 0.673792 -0.000038 4 6 0 -2.853093 -2.119463 -0.672599 5 1 0 -3.279215 -2.715403 -1.450120 6 6 0 -2.853120 -2.119418 0.672675 7 1 0 -3.279271 -2.715305 1.450220 8 8 0 -2.089175 -1.051125 1.166524 9 8 0 -2.089132 -1.051202 -1.166489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097513 0.000000 3 H 1.097515 1.867670 0.000000 4 C 2.290538 2.996027 2.996024 0.000000 5 H 3.262201 3.900822 3.900825 1.068299 0.000000 6 C 2.290538 2.996028 2.996024 1.345274 2.245666 7 H 3.262201 3.900823 3.900825 2.245666 2.900340 8 O 1.458936 2.084110 2.084111 2.259931 3.321572 9 O 1.458936 2.084110 2.084111 1.403120 2.065504 6 7 8 9 6 C 0.000000 7 H 1.068299 0.000000 8 O 1.403121 2.065505 0.000000 9 O 2.259931 3.321572 2.333013 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183819 0.000000 0.000000 2 1 0 1.760439 0.000000 -0.933833 3 1 0 1.760436 0.000000 0.933837 4 6 0 -1.005729 0.672637 0.000002 5 1 0 -1.738331 1.450170 -0.000010 6 6 0 -1.005730 -0.672637 0.000003 7 1 0 -1.738332 -1.450170 -0.000008 8 8 0 0.307602 -1.166507 -0.000002 9 8 0 0.307602 1.166507 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6812252 8.3692842 4.3913673 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18405 -1.07409 -0.98209 -0.88861 -0.81679 Alpha occ. eigenvalues -- -0.66266 -0.63582 -0.58501 -0.58043 -0.50998 Alpha occ. eigenvalues -- -0.49654 -0.47095 -0.46532 -0.32467 Alpha virt. eigenvalues -- 0.02397 0.04722 0.06920 0.09751 0.14993 Alpha virt. eigenvalues -- 0.16281 0.17389 0.18080 0.19876 0.20039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801525 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866971 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.866971 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.027868 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810741 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.027869 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 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 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.810741 0.000000 0.000000 8 O 0.000000 6.393657 0.000000 9 O 0.000000 0.000000 6.393657 Mulliken charges: 1 1 C 0.198475 2 H 0.133029 3 H 0.133029 4 C -0.027868 5 H 0.189259 6 C -0.027869 7 H 0.189259 8 O -0.393657 9 O -0.393657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464533 4 C 0.161391 6 C 0.161390 8 O -0.393657 9 O -0.393657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3961 Y= 0.0000 Z= 0.0000 Tot= 0.3961 N-N= 1.171003052896D+02 E-N=-1.997850705893D+02 KE=-1.523755586784D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C3H4O2|MHB314|06-Mar-2017 |0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Re quired||0,1|C,-1.5794692408,-0.3384371541,0.000003275|H,-0.4844652193, -0.4126072389,0.0000253574|H,-2.0036518455,0.6737918329,-0.000038346|C ,-2.8530927398,-2.1194631573,-0.6725985678|H,-3.2792145553,-2.71540250 63,-1.4501201127|C,-2.8531197682,-2.1194180221,0.6726752063|H,-3.27927 10449,-2.7153054446,1.4502199326|O,-2.0891747912,-1.0511250735,1.16652 36973|O,-2.0891321951,-1.051201996,-1.166489442||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0880308|RMSD=3.784e-009|RMSF=1.283e-004|Dipole=-0. 0906449,-0.1267648,0.0000014|PG=C01 [X(C3H4O2)]||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 14:39:08 2017.