Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1204. 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 22-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\maleic.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 -4.01381 4.61676 -2.88806 H -3.07263 5.11532 -2.78547 C -4.37247 3.4022 -2.24807 H -3.77348 2.81506 -1.58369 C -5.16331 5.02084 -3.70672 C -5.78698 3.11441 -2.73113 O -6.38636 2.03596 -2.48361 O -5.11925 5.98387 -4.51555 O -6.35501 4.20693 -3.49448 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) 1.4189 estimate D2E/DX2 ! ! R3 R(1,5) 1.4679 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,6) 1.5222 estimate D2E/DX2 ! ! R6 R(5,8) 1.2584 estimate D2E/DX2 ! ! R7 R(5,9) 1.4586 estimate D2E/DX2 ! ! R8 R(6,7) 1.2584 estimate D2E/DX2 ! ! R9 R(6,9) 1.4488 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.3043 estimate D2E/DX2 ! ! A2 A(2,1,5) 127.8795 estimate D2E/DX2 ! ! A3 A(3,1,5) 106.812 estimate D2E/DX2 ! ! A4 A(1,3,4) 127.4626 estimate D2E/DX2 ! ! A5 A(1,3,6) 104.6895 estimate D2E/DX2 ! ! A6 A(4,3,6) 127.8435 estimate D2E/DX2 ! ! A7 A(1,5,8) 122.7995 estimate D2E/DX2 ! ! A8 A(1,5,9) 113.892 estimate D2E/DX2 ! ! A9 A(8,5,9) 123.3085 estimate D2E/DX2 ! ! A10 A(3,6,7) 122.8352 estimate D2E/DX2 ! ! A11 A(3,6,9) 112.891 estimate D2E/DX2 ! ! A12 A(7,6,9) 124.2738 estimate D2E/DX2 ! ! A13 A(5,9,6) 100.2025 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0196 estimate D2E/DX2 ! ! D2 D(2,1,3,6) -179.3037 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 179.2841 estimate D2E/DX2 ! ! D4 D(5,1,3,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,8) 7.1182 estimate D2E/DX2 ! ! D6 D(2,1,5,9) -172.8076 estimate D2E/DX2 ! ! D7 D(3,1,5,8) -172.1618 estimate D2E/DX2 ! ! D8 D(3,1,5,9) 7.9124 estimate D2E/DX2 ! ! D9 D(1,3,6,7) 172.1586 estimate D2E/DX2 ! ! D10 D(1,3,6,9) -7.9062 estimate D2E/DX2 ! ! D11 D(4,3,6,7) -7.1218 estimate D2E/DX2 ! ! D12 D(4,3,6,9) 172.8134 estimate D2E/DX2 ! ! D13 D(1,5,9,6) -12.0006 estimate D2E/DX2 ! ! D14 D(8,5,9,6) 168.074 estimate D2E/DX2 ! ! D15 D(3,6,9,5) 11.83 estimate D2E/DX2 ! ! D16 D(7,6,9,5) -168.236 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.013809 4.616756 -2.888063 2 1 0 -3.072632 5.115315 -2.785473 3 6 0 -4.372467 3.402195 -2.248066 4 1 0 -3.773483 2.815063 -1.583690 5 6 0 -5.163309 5.020839 -3.706722 6 6 0 -5.786977 3.114406 -2.731129 7 8 0 -6.386362 2.035962 -2.483610 8 8 0 -5.119254 5.983868 -4.515551 9 8 0 -6.355006 4.206927 -3.494478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.418940 2.216565 0.000000 4 H 2.237240 2.688240 1.070000 0.000000 5 C 1.467936 2.286603 2.317998 3.362190 0.000000 6 C 2.329337 3.372575 1.522174 2.336746 2.230522 7 O 3.528894 4.533690 2.444964 2.871235 3.449834 8 O 2.395771 2.817128 3.516279 4.521972 1.258400 9 O 2.452937 3.478769 2.476206 3.500379 1.458644 6 7 8 9 6 C 0.000000 7 O 1.258400 0.000000 8 O 3.444390 4.617392 0.000000 9 O 1.448778 2.394979 2.393156 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.725597 1.246828 0.028537 2 1 0 -1.368031 2.102498 0.025691 3 6 0 0.692794 1.286318 0.028956 4 1 0 1.319727 2.153409 0.026266 5 6 0 -1.110898 -0.169579 0.015622 6 6 0 1.119618 -0.174729 0.015668 7 8 0 2.316395 -0.534648 -0.131821 8 8 0 -2.300968 -0.550976 -0.132162 9 8 0 0.008672 -1.087992 0.190901 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5044025 2.3262887 1.7271379 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 174.8923323652 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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) = -0.874894851111E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9963 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.52408 -1.42990 -1.37283 -1.26731 -0.98121 Alpha occ. eigenvalues -- -0.84786 -0.83558 -0.69187 -0.65045 -0.64177 Alpha occ. eigenvalues -- -0.60860 -0.57431 -0.57133 -0.54721 -0.48124 Alpha occ. eigenvalues -- -0.44882 -0.44610 -0.42565 Alpha virt. eigenvalues -- -0.07001 0.01634 0.02513 0.02823 0.05167 Alpha virt. eigenvalues -- 0.08899 0.10866 0.12514 0.13784 0.15724 Alpha virt. eigenvalues -- 0.19580 0.19856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166028 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.805584 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142011 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.803530 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.700079 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.708734 7 O 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 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.241664 0.000000 0.000000 8 O 0.000000 6.241815 0.000000 9 O 0.000000 0.000000 6.190555 Mulliken charges: 1 1 C -0.166028 2 H 0.194416 3 C -0.142011 4 H 0.196470 5 C 0.299921 6 C 0.291266 7 O -0.241664 8 O -0.241815 9 O -0.190555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028388 3 C 0.054458 5 C 0.299921 6 C 0.291266 7 O -0.241664 8 O -0.241815 9 O -0.190555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0275 Y= 4.1021 Z= 0.2196 Tot= 4.1081 N-N= 1.748923323652D+02 E-N=-2.977637459477D+02 KE=-2.350365738150D+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 -0.030491181 -0.095377268 0.049969335 2 1 0.008759273 0.011508268 -0.003675430 3 6 -0.009052953 0.086001496 -0.061234501 4 1 0.000214843 -0.010519696 0.006963832 5 6 -0.012158410 0.067786128 -0.051377551 6 6 -0.024427324 -0.059503022 0.027632145 7 8 0.020568437 0.077700803 -0.027081528 8 8 -0.027353019 -0.061813683 0.042631761 9 8 0.073940334 -0.015783027 0.016171937 ------------------------------------------------------------------- Cartesian Forces: Max 0.095377268 RMS 0.045531749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081712977 RMS 0.027324616 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00657 0.00948 0.01091 0.01162 0.01332 Eigenvalues --- 0.01546 0.15997 0.15998 0.22692 0.24603 Eigenvalues --- 0.25000 0.25000 0.29408 0.34581 0.35885 Eigenvalues --- 0.37230 0.37230 0.37436 0.41589 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-5.67260527D-02 EMin= 6.57072512D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.05644372 RMS(Int)= 0.00251589 Iteration 2 RMS(Cart)= 0.00282178 RMS(Int)= 0.00071749 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00071748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01271 0.00000 0.02462 0.02462 2.04663 R2 2.68141 -0.06848 0.00000 -0.11872 -0.11901 2.56240 R3 2.77400 0.00805 0.00000 0.01689 0.01671 2.79071 R4 2.02201 0.01022 0.00000 0.01978 0.01978 2.04179 R5 2.87649 -0.02446 0.00000 -0.05836 -0.05835 2.81814 R6 2.37803 -0.07566 0.00000 -0.07320 -0.07320 2.30484 R7 2.75644 -0.05034 0.00000 -0.09624 -0.09608 2.66036 R8 2.37803 -0.08171 0.00000 -0.07905 -0.07905 2.29898 R9 2.73779 -0.04768 0.00000 -0.08974 -0.08945 2.64834 A1 2.18697 0.00605 0.00000 0.02478 0.02514 2.21212 A2 2.23192 -0.00978 0.00000 -0.03585 -0.03548 2.19644 A3 1.86422 0.00375 0.00000 0.01122 0.01041 1.87463 A4 2.22464 0.00201 0.00000 0.01392 0.01420 2.23885 A5 1.82718 0.01100 0.00000 0.02979 0.02914 1.85632 A6 2.23129 -0.01299 0.00000 -0.04356 -0.04327 2.18802 A7 2.14326 0.04222 0.00000 0.11272 0.11271 2.25597 A8 1.98779 -0.02328 0.00000 -0.05976 -0.06016 1.92763 A9 2.15214 -0.01893 0.00000 -0.05292 -0.05286 2.09928 A10 2.14388 0.03435 0.00000 0.09344 0.09327 2.23715 A11 1.97032 -0.01465 0.00000 -0.04044 -0.04052 1.92980 A12 2.16899 -0.01970 0.00000 -0.05296 -0.05306 2.11593 A13 1.74886 0.02402 0.00000 0.07048 0.07116 1.82002 D1 -0.00034 0.00002 0.00000 -0.00015 -0.00014 -0.00048 D2 -3.12944 -0.00156 0.00000 -0.01235 -0.01179 -3.14123 D3 3.12910 0.00145 0.00000 0.01162 0.01124 3.14034 D4 0.00000 -0.00013 0.00000 -0.00058 -0.00042 -0.00042 D5 0.12424 0.00064 0.00000 0.00752 0.00801 0.13225 D6 -3.01606 -0.00211 0.00000 -0.02061 -0.02053 -3.03659 D7 -3.00479 -0.00098 0.00000 -0.00522 -0.00378 -3.00857 D8 0.13810 -0.00373 0.00000 -0.03335 -0.03233 0.10577 D9 3.00473 0.00139 0.00000 0.00616 0.00461 3.00935 D10 -0.13799 0.00351 0.00000 0.03336 0.03237 -0.10562 D11 -0.12430 -0.00034 0.00000 -0.00667 -0.00714 -0.13144 D12 3.01616 0.00178 0.00000 0.02054 0.02062 3.03679 D13 -0.20945 0.00358 0.00000 0.04469 0.04412 -0.16533 D14 2.93344 0.00076 0.00000 0.01625 0.01839 2.95184 D15 0.20647 -0.00223 0.00000 -0.04128 -0.04134 0.16514 D16 -2.93627 -0.00003 0.00000 -0.01351 -0.01570 -2.95198 Item Value Threshold Converged? Maximum Force 0.081713 0.000450 NO RMS Force 0.027325 0.000300 NO Maximum Displacement 0.186567 0.001800 NO RMS Displacement 0.056719 0.001200 NO Predicted change in Energy=-3.030648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.012374 4.585057 -2.870659 2 1 0 -3.067080 5.103834 -2.769458 3 6 0 -4.369826 3.424986 -2.266419 4 1 0 -3.789147 2.817425 -1.587379 5 6 0 -5.153070 5.020202 -3.701526 6 6 0 -5.757371 3.123975 -2.722569 7 8 0 -6.412366 2.118031 -2.524834 8 8 0 -5.217981 5.935762 -4.504723 9 8 0 -6.264082 4.182059 -3.489215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083029 0.000000 3 C 1.355965 2.183741 0.000000 4 H 2.195714 2.673267 1.080469 0.000000 5 C 1.476780 2.286285 2.284233 3.343970 0.000000 6 C 2.280725 3.340614 1.491296 2.292714 2.217930 7 O 3.459158 4.490635 2.438623 2.872152 3.375356 8 O 2.438863 2.886108 3.468914 4.502942 1.219666 9 O 2.369643 3.404195 2.378360 3.406539 1.407803 6 7 8 9 6 C 0.000000 7 O 1.216570 0.000000 8 O 3.372411 4.463360 0.000000 9 O 1.401443 2.283031 2.280583 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.674050 1.267580 0.014942 2 1 0 -1.325129 2.133052 0.012341 3 6 0 0.681906 1.272513 0.014908 4 1 0 1.348120 2.123139 0.011923 5 6 0 -1.110746 -0.143152 0.018113 6 6 0 1.107142 -0.156866 0.018699 7 8 0 2.230183 -0.607660 -0.106223 8 8 0 -2.233176 -0.603925 -0.106087 9 8 0 -0.003070 -1.000494 0.159281 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5862926 2.4743182 1.8086605 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.3218859597 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005750 -0.000059 0.004340 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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) = -0.115659858392 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9951 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 0.006527349 -0.020309691 0.017038876 2 1 0.002867777 0.007084646 -0.003775160 3 6 0.006109391 0.019518058 -0.009466159 4 1 -0.000356853 -0.007059681 0.004143122 5 6 0.004164017 0.027792882 -0.015316240 6 6 -0.000299636 -0.022851911 0.016752682 7 8 -0.013643746 0.001941098 -0.005047447 8 8 -0.012114857 -0.003413813 0.000080276 9 8 0.006746559 -0.002701588 -0.004409949 ------------------------------------------------------------------- Cartesian Forces: Max 0.027792882 RMS 0.011653186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021320203 RMS 0.007758214 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.82D-02 DEPred=-3.03D-02 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3693D-01 Trust test= 9.30D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00931 0.01110 0.01181 0.01326 Eigenvalues --- 0.01564 0.15378 0.16001 0.20235 0.22716 Eigenvalues --- 0.24791 0.25011 0.30011 0.34104 0.36627 Eigenvalues --- 0.37052 0.37232 0.37918 0.50829 0.80104 Eigenvalues --- 0.95375 RFO step: Lambda=-9.85217914D-03 EMin= 6.34713128D-03 Quartic linear search produced a step of 0.15739. Iteration 1 RMS(Cart)= 0.05607367 RMS(Int)= 0.00363139 Iteration 2 RMS(Cart)= 0.00399116 RMS(Int)= 0.00132123 Iteration 3 RMS(Cart)= 0.00001498 RMS(Int)= 0.00132113 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00132113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04663 0.00554 0.00388 0.01501 0.01888 2.06551 R2 2.56240 0.00405 -0.01873 0.01710 -0.00160 2.56080 R3 2.79071 0.01707 0.00263 0.05245 0.05511 2.84582 R4 2.04179 0.00638 0.00311 0.01784 0.02095 2.06274 R5 2.81814 0.01015 -0.00918 0.04066 0.03147 2.84961 R6 2.30484 -0.00197 -0.01152 -0.00009 -0.01161 2.29322 R7 2.66036 0.00314 -0.01512 0.01669 0.00155 2.66191 R8 2.29898 0.00492 -0.01244 0.00985 -0.00259 2.29639 R9 2.64834 0.00543 -0.01408 0.02151 0.00740 2.65574 A1 2.21212 0.00578 0.00396 0.03550 0.04009 2.25220 A2 2.19644 -0.00746 -0.00558 -0.04571 -0.05067 2.14576 A3 1.87463 0.00168 0.00164 0.01023 0.01034 1.88497 A4 2.23885 0.00239 0.00224 0.01859 0.02144 2.26029 A5 1.85632 0.00570 0.00459 0.02581 0.02882 1.88513 A6 2.18802 -0.00809 -0.00681 -0.04439 -0.05062 2.13740 A7 2.25597 0.01975 0.01774 0.07426 0.09254 2.34851 A8 1.92763 -0.01113 -0.00947 -0.03887 -0.04980 1.87783 A9 2.09928 -0.00864 -0.00832 -0.03578 -0.04337 2.05591 A10 2.23715 0.02132 0.01468 0.08472 0.09999 2.33714 A11 1.92980 -0.01111 -0.00638 -0.04406 -0.05196 1.87785 A12 2.11593 -0.01023 -0.00835 -0.04101 -0.04859 2.06734 A13 1.82002 0.01537 0.01120 0.06808 0.07732 1.89734 D1 -0.00048 0.00002 -0.00002 -0.00069 -0.00082 -0.00130 D2 -3.14123 -0.00096 -0.00186 -0.02933 -0.03068 3.11127 D3 3.14034 0.00104 0.00177 0.02266 0.02362 -3.11923 D4 -0.00042 0.00006 -0.00007 -0.00598 -0.00625 -0.00666 D5 0.13225 -0.00017 0.00126 -0.02440 -0.02300 0.10925 D6 -3.03659 -0.00131 -0.00323 -0.04218 -0.04510 -3.08169 D7 -3.00857 -0.00119 -0.00060 -0.04753 -0.04566 -3.05424 D8 0.10577 -0.00233 -0.00509 -0.06531 -0.06776 0.03801 D9 3.00935 0.00118 0.00073 0.06004 0.05835 3.06770 D10 -0.10562 0.00233 0.00510 0.07647 0.07872 -0.02689 D11 -0.13144 0.00023 -0.00112 0.03243 0.03101 -0.10043 D12 3.03679 0.00138 0.00325 0.04886 0.05137 3.08816 D13 -0.16533 0.00224 0.00694 0.10292 0.11037 -0.05496 D14 2.95184 0.00173 0.00289 0.08897 0.09506 3.04689 D15 0.16514 -0.00216 -0.00651 -0.10724 -0.11414 0.05099 D16 -2.95198 -0.00167 -0.00247 -0.09437 -0.10012 -3.05210 Item Value Threshold Converged? Maximum Force 0.021320 0.000450 NO RMS Force 0.007758 0.000300 NO Maximum Displacement 0.162332 0.001800 NO RMS Displacement 0.056300 0.001200 NO Predicted change in Energy=-6.583214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.982467 4.579148 -2.864581 2 1 0 -3.048392 5.138663 -2.768961 3 6 0 -4.346513 3.417650 -2.268983 4 1 0 -3.789452 2.791563 -1.569561 5 6 0 -5.134003 5.047046 -3.714814 6 6 0 -5.753417 3.092026 -2.703143 7 8 0 -6.498269 2.151302 -2.510944 8 8 0 -5.300208 5.962237 -4.494198 9 8 0 -6.190577 4.131696 -3.541598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093021 0.000000 3 C 1.355118 2.212913 0.000000 4 H 2.215805 2.737994 1.091556 0.000000 5 C 1.505942 2.291900 2.316355 3.390743 0.000000 6 C 2.318158 3.392671 1.507947 2.287454 2.286757 7 O 3.514079 4.570836 2.508432 2.938337 3.419921 8 O 2.510982 2.953877 3.512269 4.570455 1.213522 9 O 2.352513 3.388846 2.351591 3.383828 1.408623 6 7 8 9 6 C 0.000000 7 O 1.215197 0.000000 8 O 3.413413 4.460030 0.000000 9 O 1.405358 2.253637 2.247461 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.677199 1.302363 0.002507 2 1 0 -1.364085 2.152434 0.018694 3 6 0 0.677902 1.299929 -0.003804 4 1 0 1.373848 2.140809 0.004748 5 6 0 -1.145092 -0.128978 0.016655 6 6 0 1.141658 -0.134804 0.015574 7 8 0 2.231312 -0.669171 -0.046144 8 8 0 -2.228716 -0.671251 -0.049191 9 8 0 -0.001768 -0.950116 0.069205 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3876832 2.4603277 1.7781473 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.8183170660 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003042 0.000028 -0.000846 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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) = -0.120982348781 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9949 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 -0.005924796 -0.005497985 0.003541719 2 1 -0.002282271 -0.000311382 -0.002424624 3 6 -0.003655919 0.008269272 -0.003444506 4 1 -0.001335967 -0.000657475 -0.001635542 5 6 0.010257748 -0.010541586 0.008250204 6 6 0.015759347 0.003198371 0.000740318 7 8 -0.003104548 0.001632929 0.000154749 8 8 -0.002705097 0.003755057 -0.001306983 9 8 -0.007008498 0.000152800 -0.003875335 ------------------------------------------------------------------- Cartesian Forces: Max 0.015759347 RMS 0.005546855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010131786 RMS 0.003169707 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.32D-03 DEPred=-6.58D-03 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 8.4853D-01 1.0190D+00 Trust test= 8.08D-01 RLast= 3.40D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.00963 0.01109 0.01212 0.01351 Eigenvalues --- 0.01588 0.13822 0.15992 0.19984 0.22742 Eigenvalues --- 0.24989 0.26603 0.30545 0.36200 0.36785 Eigenvalues --- 0.37187 0.37490 0.38240 0.52525 0.80420 Eigenvalues --- 0.94875 RFO step: Lambda=-1.93237115D-03 EMin= 5.99533432D-03 Quartic linear search produced a step of -0.04640. Iteration 1 RMS(Cart)= 0.03627815 RMS(Int)= 0.00263729 Iteration 2 RMS(Cart)= 0.00221298 RMS(Int)= 0.00138901 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00138900 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06551 -0.00232 -0.00088 -0.00227 -0.00314 2.06237 R2 2.56080 -0.01013 0.00007 -0.02412 -0.02426 2.53654 R3 2.84582 -0.00705 -0.00256 -0.00833 -0.01144 2.83437 R4 2.06274 -0.00135 -0.00097 0.00065 -0.00033 2.06242 R5 2.84961 -0.00753 -0.00146 -0.01808 -0.01912 2.83049 R6 2.29322 0.00404 0.00054 0.00236 0.00289 2.29612 R7 2.66191 -0.00149 -0.00007 -0.00315 -0.00333 2.65858 R8 2.29639 0.00066 0.00012 0.00004 0.00016 2.29655 R9 2.65574 -0.00103 -0.00034 -0.00062 -0.00050 2.65525 A1 2.25220 0.00199 -0.00186 0.02159 0.01959 2.27180 A2 2.14576 -0.00234 0.00235 -0.02197 -0.01974 2.12602 A3 1.88497 0.00036 -0.00048 0.00053 0.00028 1.88525 A4 2.26029 0.00141 -0.00099 0.01429 0.01261 2.27290 A5 1.88513 -0.00001 -0.00134 0.00286 0.00251 1.88764 A6 2.13740 -0.00138 0.00235 -0.01642 -0.01475 2.12264 A7 2.34851 0.00011 -0.00429 0.02024 0.01455 2.36306 A8 1.87783 0.00343 0.00231 0.00378 0.00525 1.88307 A9 2.05591 -0.00349 0.00201 -0.02038 -0.01970 2.03622 A10 2.33714 0.00138 -0.00464 0.02716 0.01770 2.35484 A11 1.87785 0.00374 0.00241 0.00579 0.00630 1.88415 A12 2.06734 -0.00506 0.00225 -0.02673 -0.02887 2.03847 A13 1.89734 -0.00753 -0.00359 -0.01304 -0.01483 1.88251 D1 -0.00130 -0.00005 0.00004 -0.00893 -0.00888 -0.01018 D2 3.11127 0.00042 0.00142 0.01985 0.02102 3.13229 D3 -3.11923 -0.00027 -0.00110 -0.01547 -0.01626 -3.13550 D4 -0.00666 0.00021 0.00029 0.01331 0.01363 0.00697 D5 0.10925 -0.00146 0.00107 -0.11137 -0.11046 -0.00121 D6 -3.08169 -0.00016 0.00209 -0.01591 -0.01394 -3.09562 D7 -3.05424 -0.00120 0.00212 -0.10462 -0.10320 3.12575 D8 0.03801 0.00010 0.00314 -0.00916 -0.00668 0.03133 D9 3.06770 0.00102 -0.00271 0.15525 0.15400 -3.06148 D10 -0.02689 -0.00043 -0.00365 -0.01318 -0.01624 -0.04313 D11 -0.10043 0.00151 -0.00144 0.18216 0.18133 0.08089 D12 3.08816 0.00006 -0.00238 0.01373 0.01109 3.09925 D13 -0.05496 -0.00008 -0.00512 0.00120 -0.00309 -0.05805 D14 3.04689 0.00104 -0.00441 0.07928 0.07371 3.12060 D15 0.05099 0.00022 0.00530 0.00676 0.01120 0.06220 D16 -3.05210 -0.00112 0.00465 -0.13276 -0.12497 3.10612 Item Value Threshold Converged? Maximum Force 0.010132 0.000450 NO RMS Force 0.003170 0.000300 NO Maximum Displacement 0.090309 0.001800 NO RMS Displacement 0.036555 0.001200 NO Predicted change in Energy=-1.101130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.981583 4.572252 -2.860051 2 1 0 -3.060072 5.149959 -2.769843 3 6 0 -4.343107 3.421474 -2.271216 4 1 0 -3.798361 2.787081 -1.569849 5 6 0 -5.117420 5.025982 -3.728188 6 6 0 -5.723050 3.072164 -2.737299 7 8 0 -6.524432 2.199092 -2.468145 8 8 0 -5.325913 5.979809 -4.451445 9 8 0 -6.169360 4.103519 -3.580749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091359 0.000000 3 C 1.342280 2.209631 0.000000 4 H 2.210210 2.751045 1.091383 0.000000 5 C 1.499887 2.272989 2.301472 3.378020 0.000000 6 C 2.301747 3.377831 1.497830 2.269062 2.272895 7 O 3.500223 4.560749 2.508222 2.929869 3.399808 8 O 2.514155 2.941168 3.502054 4.564046 1.215054 9 O 2.350635 3.379389 2.348459 3.376146 1.406859 6 7 8 9 6 C 0.000000 7 O 1.215282 0.000000 8 O 3.398590 4.434382 0.000000 9 O 1.405095 2.234011 2.233826 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.669088 1.304095 0.006366 2 1 0 -1.370258 2.139866 0.036571 3 6 0 0.673158 1.299978 -0.002239 4 1 0 1.380648 2.130890 0.010432 5 6 0 -1.137495 -0.120665 -0.011391 6 6 0 1.135266 -0.124389 -0.035839 7 8 0 2.216344 -0.677263 0.014276 8 8 0 -2.218018 -0.676249 0.000922 9 8 0 -0.001004 -0.949596 0.011254 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3846565 2.4907955 1.7920882 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.1595937837 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000007 0.000298 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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) = -0.121119018629 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9949 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 0.002895655 0.008194649 -0.004888921 2 1 -0.000475079 0.000089096 -0.000505419 3 6 0.000807881 -0.010648239 0.001367910 4 1 -0.000390395 0.000052232 -0.000080583 5 6 0.000560418 0.000684267 0.005386748 6 6 -0.001981861 0.006532888 0.010183857 7 8 -0.000163006 -0.005228555 -0.001872564 8 8 0.001384410 0.002273372 -0.002469340 9 8 -0.002638023 -0.001949708 -0.007121689 ------------------------------------------------------------------- Cartesian Forces: Max 0.010648239 RMS 0.004310397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008825633 RMS 0.002304813 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.37D-04 DEPred=-1.10D-03 R= 1.24D-01 Trust test= 1.24D-01 RLast= 3.26D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00589 0.00903 0.01213 0.01346 0.01594 Eigenvalues --- 0.02552 0.11640 0.16002 0.20070 0.22735 Eigenvalues --- 0.24954 0.26528 0.30451 0.36214 0.36757 Eigenvalues --- 0.37212 0.37762 0.37920 0.55831 0.80360 Eigenvalues --- 0.96033 RFO step: Lambda=-1.32833593D-03 EMin= 5.88556976D-03 Quartic linear search produced a step of -0.46307. Iteration 1 RMS(Cart)= 0.03111443 RMS(Int)= 0.00285540 Iteration 2 RMS(Cart)= 0.00224582 RMS(Int)= 0.00160090 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00160090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00160090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06237 -0.00040 0.00145 -0.00385 -0.00239 2.05998 R2 2.53654 0.00883 0.01123 -0.01579 -0.00429 2.53225 R3 2.83437 -0.00081 0.00530 -0.01173 -0.00676 2.82762 R4 2.06242 -0.00028 0.00015 -0.00014 0.00001 2.06242 R5 2.83049 0.00081 0.00885 -0.01923 -0.00987 2.82062 R6 2.29612 0.00302 -0.00134 0.00651 0.00517 2.30129 R7 2.65858 0.00392 0.00154 0.00375 0.00484 2.66341 R8 2.29655 0.00345 -0.00007 0.00412 0.00405 2.30060 R9 2.65525 0.00474 0.00023 0.00751 0.00775 2.66299 A1 2.27180 0.00066 -0.00907 0.02614 0.01773 2.28953 A2 2.12602 -0.00047 0.00914 -0.02762 -0.01780 2.10822 A3 1.88525 -0.00018 -0.00013 0.00199 0.00006 1.88531 A4 2.27290 0.00070 -0.00584 0.01736 0.01201 2.28491 A5 1.88764 -0.00084 -0.00116 0.00213 0.00015 1.88779 A6 2.12264 0.00015 0.00683 -0.01949 -0.01217 2.11048 A7 2.36306 -0.00230 -0.00674 0.01417 0.00884 2.37190 A8 1.88307 0.00117 -0.00243 0.00906 0.00452 1.88759 A9 2.03622 0.00120 0.00912 -0.02306 -0.01253 2.02369 A10 2.35484 -0.00095 -0.00820 0.02824 0.01643 2.37126 A11 1.88415 0.00064 -0.00292 0.01233 0.00424 1.88839 A12 2.03847 0.00080 0.01337 -0.02801 -0.01788 2.02059 A13 1.88251 -0.00060 0.00687 -0.01522 -0.01156 1.87095 D1 -0.01018 0.00005 0.00411 -0.00659 -0.00240 -0.01258 D2 3.13229 -0.00026 -0.00973 0.00330 -0.00600 3.12629 D3 -3.13550 -0.00072 0.00753 -0.04307 -0.03597 3.11172 D4 0.00697 -0.00102 -0.00631 -0.03318 -0.03957 -0.03259 D5 -0.00121 0.00090 0.05115 -0.08867 -0.03733 -0.03854 D6 -3.09562 -0.00141 0.00645 -0.09271 -0.08588 3.10168 D7 3.12575 0.00160 0.04779 -0.05529 -0.00754 3.11820 D8 0.03133 -0.00071 0.00309 -0.05933 -0.05610 -0.02477 D9 -3.06148 -0.00285 -0.07131 -0.01685 -0.08982 3.13188 D10 -0.04313 0.00245 0.00752 0.11533 0.12286 0.07973 D11 0.08089 -0.00313 -0.08397 -0.00800 -0.09301 -0.01211 D12 3.09925 0.00218 -0.00513 0.12418 0.11968 -3.06426 D13 -0.05805 0.00226 0.00143 0.13203 0.13209 0.07403 D14 3.12060 0.00055 -0.03413 0.12789 0.09396 -3.06862 D15 0.06220 -0.00287 -0.00519 -0.15154 -0.15556 -0.09336 D16 3.10612 0.00119 0.05787 -0.04284 0.01124 3.11736 Item Value Threshold Converged? Maximum Force 0.008826 0.000450 NO RMS Force 0.002305 0.000300 NO Maximum Displacement 0.101531 0.001800 NO RMS Displacement 0.031306 0.001200 NO Predicted change in Energy=-1.149099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.982950 4.576408 -2.848410 2 1 0 -3.060560 5.154278 -2.788687 3 6 0 -4.342526 3.425558 -2.263709 4 1 0 -3.796957 2.767606 -1.585048 5 6 0 -5.115128 5.028276 -3.716130 6 6 0 -5.736775 3.103687 -2.688373 7 8 0 -6.529618 2.204804 -2.474985 8 8 0 -5.336845 5.984442 -4.436964 9 8 0 -6.141937 4.066270 -3.634476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090093 0.000000 3 C 1.340010 2.215291 0.000000 4 H 2.214146 2.772586 1.091388 0.000000 5 C 1.496312 2.257715 2.296768 3.374865 0.000000 6 C 2.295740 3.372998 1.492605 2.256806 2.268650 7 O 3.499925 4.564227 2.513613 2.928510 3.393113 8 O 2.517756 2.930437 3.501371 4.566477 1.217791 9 O 2.353586 3.375501 2.351041 3.374258 1.409418 6 7 8 9 6 C 0.000000 7 O 1.217426 0.000000 8 O 3.393562 4.422413 0.000000 9 O 1.409196 2.227055 2.229696 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.668627 1.306395 0.002730 2 1 0 -1.384566 2.128422 0.000319 3 6 0 0.671323 1.303355 -0.009619 4 1 0 1.387786 2.126234 -0.035657 5 6 0 -1.134812 -0.115434 -0.001949 6 6 0 1.133696 -0.115444 0.023396 7 8 0 2.210279 -0.683848 0.020116 8 8 0 -2.212131 -0.682632 0.024206 9 8 0 0.000264 -0.949505 -0.050823 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3533162 2.5018654 1.7958542 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.1950601688 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000007 -0.000241 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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) = -0.120973976168 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9949 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 0.004695723 0.011031762 -0.006776506 2 1 0.001158369 -0.000496885 0.000623656 3 6 -0.001694070 -0.008849986 0.011352664 4 1 0.000586822 0.000830134 0.000379373 5 6 -0.005083985 0.002653168 -0.004422299 6 6 -0.003788825 -0.008437631 -0.010984590 7 8 0.001416551 0.000446196 0.004319092 8 8 0.003573599 -0.000605752 0.001507079 9 8 -0.000864185 0.003428994 0.004001531 ------------------------------------------------------------------- Cartesian Forces: Max 0.011352664 RMS 0.005186663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012079389 RMS 0.002853685 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 DE= 1.45D-04 DEPred=-1.15D-03 R=-1.26D-01 Trust test=-1.26D-01 RLast= 3.37D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53311. Iteration 1 RMS(Cart)= 0.01682929 RMS(Int)= 0.00080071 Iteration 2 RMS(Cart)= 0.00063525 RMS(Int)= 0.00044921 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00044921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 0.00075 0.00128 0.00000 0.00128 2.06125 R2 2.53225 0.01208 0.00229 0.00000 0.00224 2.53449 R3 2.82762 0.00181 0.00360 0.00000 0.00374 2.83136 R4 2.06242 0.00003 0.00000 0.00000 0.00000 2.06242 R5 2.82062 0.00398 0.00526 0.00000 0.00509 2.82571 R6 2.30129 -0.00202 -0.00276 0.00000 -0.00276 2.29853 R7 2.66341 0.00280 -0.00258 0.00000 -0.00244 2.66097 R8 2.30060 -0.00049 -0.00216 0.00000 -0.00216 2.29844 R9 2.66299 0.00334 -0.00413 0.00000 -0.00418 2.65881 A1 2.28953 -0.00097 -0.00945 0.00000 -0.00960 2.27993 A2 2.10822 0.00147 0.00949 0.00000 0.00934 2.11756 A3 1.88531 -0.00048 -0.00003 0.00000 0.00038 1.88570 A4 2.28491 -0.00048 -0.00640 0.00000 -0.00646 2.27846 A5 1.88779 -0.00101 -0.00008 0.00000 0.00002 1.88782 A6 2.11048 0.00149 0.00649 0.00000 0.00643 2.11691 A7 2.37190 -0.00369 -0.00471 0.00000 -0.00492 2.36698 A8 1.88759 -0.00027 -0.00241 0.00000 -0.00177 1.88582 A9 2.02369 0.00396 0.00668 0.00000 0.00647 2.03016 A10 2.37126 -0.00318 -0.00876 0.00000 -0.00742 2.36385 A11 1.88839 -0.00100 -0.00226 0.00000 -0.00075 1.88764 A12 2.02059 0.00448 0.00953 0.00000 0.01089 2.03148 A13 1.87095 0.00306 0.00616 0.00000 0.00675 1.87770 D1 -0.01258 0.00004 0.00128 0.00000 0.00126 -0.01132 D2 3.12629 0.00105 0.00320 0.00000 0.00313 3.12942 D3 3.11172 0.00098 0.01918 0.00000 0.01926 3.13098 D4 -0.03259 0.00198 0.02109 0.00000 0.02113 -0.01147 D5 -0.03854 0.00030 0.01990 0.00000 0.01987 -0.01867 D6 3.10168 0.00057 0.04578 0.00000 0.04571 -3.13579 D7 3.11820 -0.00049 0.00402 0.00000 0.00409 3.12229 D8 -0.02477 -0.00022 0.02991 0.00000 0.02994 0.00517 D9 3.13188 0.00167 0.04789 0.00000 0.04816 -3.10315 D10 0.07973 -0.00319 -0.06550 0.00000 -0.06557 0.01416 D11 -0.01211 0.00256 0.04958 0.00000 0.04980 0.03769 D12 -3.06426 -0.00231 -0.06380 0.00000 -0.06394 -3.12820 D13 0.07403 -0.00159 -0.07042 0.00000 -0.07021 0.00383 D14 -3.06862 -0.00139 -0.05009 0.00000 -0.05005 -3.11867 D15 -0.09336 0.00275 0.08293 0.00000 0.08276 -0.01060 D16 3.11736 -0.00063 -0.00599 0.00000 -0.00540 3.11196 Item Value Threshold Converged? Maximum Force 0.012079 0.000450 NO RMS Force 0.002854 0.000300 NO Maximum Displacement 0.052898 0.001800 NO RMS Displacement 0.016751 0.001200 NO Predicted change in Energy=-4.897745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.982289 4.574133 -2.854621 2 1 0 -3.060248 5.151928 -2.778680 3 6 0 -4.342668 3.423348 -2.267578 4 1 0 -3.797216 2.778097 -1.576741 5 6 0 -5.116313 5.027285 -3.722675 6 6 0 -5.729422 3.086555 -2.714132 7 8 0 -6.527044 2.201063 -2.471138 8 8 0 -5.330483 5.982388 -4.444735 9 8 0 -6.157614 4.086534 -3.606484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090768 0.000000 3 C 1.341193 2.212197 0.000000 4 H 2.212007 2.760951 1.091385 0.000000 5 C 1.498290 2.265848 2.299662 3.376965 0.000000 6 C 2.298934 3.375562 1.495301 2.263233 2.271452 7 O 3.500614 4.562989 2.511358 2.929996 3.397652 8 O 2.515804 2.935877 3.502068 4.565499 1.216332 9 O 2.352676 3.378461 2.350853 3.376883 1.408126 6 7 8 9 6 C 0.000000 7 O 1.216283 0.000000 8 O 3.397056 4.430041 0.000000 9 O 1.406982 2.231701 2.231832 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.668883 1.305153 0.004661 2 1 0 -1.377055 2.134638 0.019533 3 6 0 0.672267 1.301894 -0.005640 4 1 0 1.383722 2.129496 -0.011044 5 6 0 -1.136501 -0.118248 -0.006968 6 6 0 1.134950 -0.120021 -0.008082 7 8 0 2.214275 -0.680181 0.016870 8 8 0 -2.215763 -0.678879 0.011722 9 8 0 -0.000720 -0.950539 -0.017632 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3698272 2.4950071 1.7929685 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.1634800605 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000003 -0.000115 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000005 0.000125 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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) = -0.121613669560 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9949 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 0.003663322 0.009538123 -0.005814887 2 1 0.000280192 -0.000182451 0.000025520 3 6 -0.000625876 -0.009781884 0.005932031 4 1 0.000070531 0.000429014 0.000135685 5 6 -0.002151711 0.001416154 0.000961134 6 6 -0.002982689 -0.000271493 0.000197197 7 8 0.000790621 -0.002353924 0.000887045 8 8 0.002394459 0.000899897 -0.000608887 9 8 -0.001438849 0.000306562 -0.001714838 ------------------------------------------------------------------- Cartesian Forces: Max 0.009781884 RMS 0.003362839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010229596 RMS 0.002107152 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 ITU= 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00747 0.01048 0.01248 0.01382 0.01592 Eigenvalues --- 0.04612 0.12989 0.16003 0.21063 0.22749 Eigenvalues --- 0.25033 0.26272 0.30295 0.35090 0.36836 Eigenvalues --- 0.37192 0.37336 0.38160 0.60975 0.80425 Eigenvalues --- 0.95018 RFO step: Lambda=-4.68662077D-04 EMin= 7.46573237D-03 Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.01301577 RMS(Int)= 0.00026510 Iteration 2 RMS(Cart)= 0.00018812 RMS(Int)= 0.00015852 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06125 0.00014 0.00000 -0.00069 -0.00069 2.06056 R2 2.53449 0.01023 0.00000 0.01623 0.01619 2.55068 R3 2.83136 0.00022 0.00000 -0.00306 -0.00302 2.82834 R4 2.06242 -0.00013 0.00000 -0.00158 -0.00158 2.06084 R5 2.82571 0.00213 0.00000 0.00265 0.00259 2.82830 R6 2.29853 0.00065 0.00000 0.00052 0.00052 2.29905 R7 2.66097 0.00323 0.00000 0.00411 0.00417 2.66514 R8 2.29844 0.00137 0.00000 0.00049 0.00049 2.29893 R9 2.65881 0.00381 0.00000 0.00459 0.00459 2.66340 A1 2.27993 -0.00004 0.00000 -0.00423 -0.00424 2.27569 A2 2.11756 0.00046 0.00000 0.00526 0.00525 2.12282 A3 1.88570 -0.00042 0.00000 -0.00103 -0.00106 1.88464 A4 2.27846 0.00013 0.00000 -0.00250 -0.00250 2.27595 A5 1.88782 -0.00091 0.00000 -0.00323 -0.00338 1.88444 A6 2.11691 0.00078 0.00000 0.00575 0.00574 2.12265 A7 2.36698 -0.00295 0.00000 -0.01341 -0.01381 2.35317 A8 1.88582 0.00049 0.00000 0.00387 0.00357 1.88939 A9 2.03016 0.00248 0.00000 0.01054 0.01012 2.04028 A10 2.36385 -0.00225 0.00000 -0.01309 -0.01308 2.35076 A11 1.88764 -0.00023 0.00000 0.00254 0.00246 1.89009 A12 2.03148 0.00249 0.00000 0.01080 0.01081 2.04229 A13 1.87770 0.00107 0.00000 -0.00186 -0.00178 1.87592 D1 -0.01132 0.00005 0.00000 0.00001 0.00003 -0.01129 D2 3.12942 0.00035 0.00000 0.01917 0.01906 -3.13471 D3 3.13098 0.00008 0.00000 0.00934 0.00944 3.14042 D4 -0.01147 0.00038 0.00000 0.02850 0.02846 0.01700 D5 -0.01867 0.00062 0.00000 0.03465 0.03450 0.01584 D6 -3.13579 -0.00048 0.00000 -0.02063 -0.02059 3.12681 D7 3.12229 0.00060 0.00000 0.02636 0.02609 -3.13481 D8 0.00517 -0.00050 0.00000 -0.02893 -0.02900 -0.02383 D9 -3.10315 -0.00076 0.00000 -0.03313 -0.03304 -3.13619 D10 0.01416 -0.00015 0.00000 -0.01907 -0.01897 -0.00482 D11 0.03769 -0.00049 0.00000 -0.01609 -0.01603 0.02165 D12 -3.12820 0.00012 0.00000 -0.00204 -0.00197 -3.13016 D13 0.00383 0.00040 0.00000 0.01637 0.01652 0.02034 D14 -3.11867 -0.00038 0.00000 -0.02641 -0.02693 3.13759 D15 -0.01060 -0.00019 0.00000 0.00041 0.00036 -0.01024 D16 3.11196 0.00022 0.00000 0.01106 0.01123 3.12319 Item Value Threshold Converged? Maximum Force 0.010230 0.000450 NO RMS Force 0.002107 0.000300 NO Maximum Displacement 0.033417 0.001800 NO RMS Displacement 0.013017 0.001200 NO Predicted change in Energy=-2.363532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.982549 4.576128 -2.860811 2 1 0 -3.053823 5.143622 -2.794526 3 6 0 -4.349243 3.425400 -2.258132 4 1 0 -3.801108 2.783064 -1.568024 5 6 0 -5.125207 5.037275 -3.710376 6 6 0 -5.733948 3.086357 -2.713833 7 8 0 -6.514736 2.183379 -2.479361 8 8 0 -5.317597 5.985586 -4.447818 9 8 0 -6.165086 4.090519 -3.603902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090402 0.000000 3 C 1.349763 2.217683 0.000000 4 H 2.217949 2.763146 1.090549 0.000000 5 C 1.496692 2.267317 2.304186 3.379997 0.000000 6 C 2.304001 3.379634 1.496670 2.267320 2.273708 7 O 3.504672 4.565117 2.506176 2.924711 3.404543 8 O 2.507492 2.926935 3.505279 4.566081 1.216604 9 O 2.356155 3.382909 2.356006 3.382696 1.410331 6 7 8 9 6 C 0.000000 7 O 1.216543 0.000000 8 O 3.403759 4.445755 0.000000 9 O 1.409412 2.241435 2.240917 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.674273 1.300965 -0.004095 2 1 0 -1.380307 2.131912 -0.008429 3 6 0 0.675468 1.300189 0.003531 4 1 0 1.382832 2.130191 -0.002191 5 6 0 -1.137223 -0.122274 0.008279 6 6 0 1.136456 -0.123703 -0.003070 7 8 0 2.222755 -0.671313 0.004206 8 8 0 -2.222999 -0.671070 0.002074 9 8 0 -0.000393 -0.956763 -0.008437 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3982296 2.4789725 1.7867515 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0161439930 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000002 -0.000243 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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) = -0.121761429435 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9949 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 -0.001044838 0.000158072 0.002593783 2 1 0.000103452 -0.000058331 0.000027094 3 6 0.001461833 0.000140839 -0.002021082 4 1 -0.000028730 0.000252479 0.000184795 5 6 0.000321630 -0.002292447 -0.003297099 6 6 -0.001164371 0.000978843 0.000826210 7 8 0.000172532 -0.000351162 -0.000365319 8 8 -0.000128263 0.000461844 0.001038600 9 8 0.000306756 0.000709864 0.001013017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003297099 RMS 0.001164996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370063 RMS 0.000483314 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 4 6 7 DE= -1.48D-04 DEPred=-2.36D-04 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 7.1352D-01 2.7259D-01 Trust test= 6.25D-01 RLast= 9.09D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00807 0.01033 0.01279 0.01563 0.02918 Eigenvalues --- 0.04519 0.13263 0.15990 0.20167 0.22746 Eigenvalues --- 0.24786 0.26163 0.30571 0.34735 0.36819 Eigenvalues --- 0.37181 0.37419 0.38267 0.60375 0.80468 Eigenvalues --- 0.93522 RFO step: Lambda=-1.42584203D-04 EMin= 8.06688989D-03 Quartic linear search produced a step of -0.26926. Iteration 1 RMS(Cart)= 0.00689484 RMS(Int)= 0.00013436 Iteration 2 RMS(Cart)= 0.00009971 RMS(Int)= 0.00009881 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06056 0.00006 0.00019 -0.00002 0.00017 2.06073 R2 2.55068 -0.00137 -0.00436 0.00866 0.00429 2.55497 R3 2.82834 0.00030 0.00081 -0.00085 -0.00002 2.82832 R4 2.06084 -0.00005 0.00043 -0.00066 -0.00023 2.06061 R5 2.82830 0.00046 -0.00070 0.00253 0.00181 2.83011 R6 2.29905 -0.00025 -0.00014 -0.00015 -0.00029 2.29876 R7 2.66514 -0.00066 -0.00112 0.00173 0.00063 2.66576 R8 2.29893 0.00008 -0.00013 0.00015 0.00001 2.29895 R9 2.66340 -0.00034 -0.00124 0.00285 0.00161 2.66502 A1 2.27569 -0.00012 0.00114 -0.00133 -0.00022 2.27547 A2 2.12282 0.00008 -0.00141 0.00186 0.00041 2.12323 A3 1.88464 0.00005 0.00028 -0.00040 -0.00017 1.88447 A4 2.27595 -0.00016 0.00067 -0.00100 -0.00037 2.27558 A5 1.88444 0.00007 0.00091 -0.00137 -0.00056 1.88388 A6 2.12265 0.00011 -0.00155 0.00265 0.00106 2.12371 A7 2.35317 -0.00030 0.00372 -0.00720 -0.00375 2.34941 A8 1.88939 0.00006 -0.00096 0.00187 0.00066 1.89005 A9 2.04028 0.00028 -0.00272 0.00624 0.00324 2.04351 A10 2.35076 0.00002 0.00352 -0.00583 -0.00233 2.34843 A11 1.89009 -0.00012 -0.00066 0.00045 -0.00028 1.88982 A12 2.04229 0.00010 -0.00291 0.00555 0.00262 2.04491 A13 1.87592 -0.00003 0.00048 0.00009 0.00058 1.87650 D1 -0.01129 0.00025 -0.00001 0.01303 0.01302 0.00173 D2 -3.13471 -0.00046 -0.00513 -0.00534 -0.01041 3.13806 D3 3.14042 -0.00031 -0.00254 -0.00182 -0.00440 3.13602 D4 0.01700 -0.00101 -0.00766 -0.02019 -0.02782 -0.01083 D5 0.01584 -0.00094 -0.00929 -0.02665 -0.03585 -0.02001 D6 3.12681 0.00062 0.00554 0.01291 0.01843 -3.13795 D7 -3.13481 -0.00044 -0.00702 -0.01339 -0.02027 3.12811 D8 -0.02383 0.00112 0.00781 0.02617 0.03401 0.01017 D9 -3.13619 0.00009 0.00890 -0.01448 -0.00559 3.14140 D10 -0.00482 0.00059 0.00511 0.00784 0.01290 0.00808 D11 0.02165 -0.00053 0.00432 -0.03087 -0.02655 -0.00490 D12 -3.13016 -0.00004 0.00053 -0.00854 -0.00805 -3.13822 D13 0.02034 -0.00073 -0.00445 -0.02073 -0.02525 -0.00490 D14 3.13759 0.00050 0.00725 0.01048 0.01802 -3.12758 D15 -0.01024 0.00013 -0.00010 0.00877 0.00870 -0.00154 D16 3.12319 0.00052 -0.00302 0.02652 0.02348 -3.13651 Item Value Threshold Converged? Maximum Force 0.001370 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.024198 0.001800 NO RMS Displacement 0.006885 0.001200 NO Predicted change in Energy=-9.431996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.984017 4.578921 -2.858928 2 1 0 -3.056881 5.148793 -2.789388 3 6 0 -4.347040 3.420860 -2.263019 4 1 0 -3.799911 2.781321 -1.569716 5 6 0 -5.119873 5.029419 -3.723182 6 6 0 -5.737576 3.088708 -2.709085 7 8 0 -6.514094 2.181114 -2.478248 8 8 0 -5.315078 5.987740 -4.446557 9 8 0 -6.168828 4.094455 -3.598661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090492 0.000000 3 C 1.352034 2.219758 0.000000 4 H 2.219759 2.764891 1.090426 0.000000 5 C 1.496680 2.267633 2.305820 3.381369 0.000000 6 C 2.306113 3.381793 1.497629 2.268742 2.275150 7 O 3.506521 4.566865 2.505877 2.924460 3.406839 8 O 2.505406 2.923952 3.506253 4.566516 1.216453 9 O 2.356970 3.383898 2.357240 3.384184 1.410662 6 7 8 9 6 C 0.000000 7 O 1.216550 0.000000 8 O 3.406127 4.449976 0.000000 9 O 1.410266 2.243972 2.243288 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.676198 1.299933 0.002005 2 1 0 -1.382822 2.130506 0.003748 3 6 0 0.675832 1.300300 -0.001584 4 1 0 1.382063 2.131123 -0.002154 5 6 0 -1.137644 -0.123808 -0.006935 6 6 0 1.137486 -0.124393 0.002447 7 8 0 2.225256 -0.669141 0.001407 8 8 0 -2.224719 -0.669620 0.003729 9 8 0 -0.000048 -0.957967 -0.002285 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4036404 2.4743596 1.7847522 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9697390580 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 -0.000179 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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) = -0.121776780915 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9949 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 -0.000579651 -0.004781252 0.000812293 2 1 -0.000060654 -0.000124741 0.000127324 3 6 0.000377813 0.004393487 -0.001444932 4 1 -0.000001451 0.000159678 -0.000020441 5 6 -0.001737854 0.000351665 0.002451136 6 6 0.000970935 0.000270001 -0.001439839 7 8 -0.000218574 0.000585196 -0.000030727 8 8 0.000057893 -0.000588124 -0.000750819 9 8 0.001191542 -0.000265910 0.000296005 ------------------------------------------------------------------- Cartesian Forces: Max 0.004781252 RMS 0.001497822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004627024 RMS 0.000906851 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 DE= -1.54D-05 DEPred=-9.43D-05 R= 1.63D-01 Trust test= 1.63D-01 RLast= 8.30D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 -1 0 1 1 0 Eigenvalues --- 0.00788 0.01084 0.01276 0.01538 0.04107 Eigenvalues --- 0.05428 0.13096 0.15975 0.19698 0.22742 Eigenvalues --- 0.24541 0.26084 0.30642 0.35213 0.36817 Eigenvalues --- 0.37182 0.37471 0.38724 0.74193 0.80717 Eigenvalues --- 0.96355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.52461831D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54465 0.45535 Iteration 1 RMS(Cart)= 0.00343411 RMS(Int)= 0.00003672 Iteration 2 RMS(Cart)= 0.00002034 RMS(Int)= 0.00003083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06073 -0.00011 -0.00008 0.00010 0.00003 2.06076 R2 2.55497 -0.00463 -0.00195 -0.00434 -0.00629 2.54868 R3 2.82832 0.00007 0.00001 0.00112 0.00113 2.82945 R4 2.06061 -0.00011 0.00011 0.00003 0.00014 2.06074 R5 2.83011 -0.00046 -0.00082 0.00084 0.00002 2.83013 R6 2.29876 -0.00003 0.00013 0.00000 0.00013 2.29890 R7 2.66576 -0.00166 -0.00029 -0.00164 -0.00193 2.66384 R8 2.29895 -0.00030 -0.00001 0.00017 0.00016 2.29911 R9 2.66502 -0.00161 -0.00074 -0.00136 -0.00209 2.66292 A1 2.27547 -0.00023 0.00010 -0.00070 -0.00060 2.27487 A2 2.12323 0.00007 -0.00019 0.00056 0.00038 2.12361 A3 1.88447 0.00016 0.00008 0.00014 0.00024 1.88471 A4 2.27558 -0.00023 0.00017 -0.00075 -0.00056 2.27503 A5 1.88388 0.00026 0.00026 0.00041 0.00071 1.88459 A6 2.12371 -0.00003 -0.00048 0.00032 -0.00014 2.12357 A7 2.34941 0.00036 0.00171 0.00052 0.00233 2.35174 A8 1.89005 0.00003 -0.00030 -0.00030 -0.00050 1.88955 A9 2.04351 -0.00037 -0.00147 -0.00024 -0.00162 2.04190 A10 2.34843 0.00038 0.00106 0.00096 0.00202 2.35046 A11 1.88982 0.00019 0.00013 -0.00039 -0.00024 1.88957 A12 2.04491 -0.00057 -0.00119 -0.00057 -0.00175 2.04315 A13 1.87650 -0.00063 -0.00027 0.00012 -0.00015 1.87636 D1 0.00173 -0.00006 -0.00593 0.00359 -0.00234 -0.00061 D2 3.13806 0.00031 0.00474 -0.00158 0.00316 3.14122 D3 3.13602 0.00033 0.00200 0.00353 0.00553 3.14156 D4 -0.01083 0.00069 0.01267 -0.00164 0.01103 0.00020 D5 -0.02001 0.00072 0.01632 0.00379 0.02010 0.00009 D6 -3.13795 -0.00035 -0.00839 0.00503 -0.00335 -3.14130 D7 3.12811 0.00038 0.00923 0.00385 0.01306 3.14117 D8 0.01017 -0.00069 -0.01549 0.00509 -0.01040 -0.00022 D9 3.14140 -0.00001 0.00255 -0.00258 -0.00004 3.14136 D10 0.00808 -0.00047 -0.00587 -0.00233 -0.00820 -0.00012 D11 -0.00490 0.00032 0.01209 -0.00721 0.00488 -0.00001 D12 -3.13822 -0.00014 0.00367 -0.00695 -0.00328 -3.14150 D13 -0.00490 0.00039 0.01150 -0.00645 0.00505 0.00014 D14 -3.12758 -0.00047 -0.00820 -0.00547 -0.01371 -3.14129 D15 -0.00154 0.00003 -0.00396 0.00549 0.00152 -0.00002 D16 -3.13651 -0.00034 -0.01069 0.00568 -0.00502 -3.14153 Item Value Threshold Converged? Maximum Force 0.004627 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.011014 0.001800 NO RMS Displacement 0.003440 0.001200 NO Predicted change in Energy=-4.693416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.983405 4.576615 -2.859355 2 1 0 -3.055521 5.145329 -2.790091 3 6 0 -4.347073 3.423187 -2.262402 4 1 0 -3.799826 2.784128 -1.568636 5 6 0 -5.122685 5.032382 -3.717353 6 6 0 -5.735915 3.088086 -2.711561 7 8 0 -6.513946 2.181496 -2.481420 8 8 0 -5.316043 5.984759 -4.449144 9 8 0 -6.168885 4.095349 -3.596822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090505 0.000000 3 C 1.348705 2.216379 0.000000 4 H 2.216453 2.760654 1.090498 0.000000 5 C 1.497278 2.268422 2.303902 3.379583 0.000000 6 C 2.304095 3.379782 1.497638 2.268724 2.273314 7 O 3.504720 4.565116 2.507011 2.926224 3.404509 8 O 2.507234 2.926953 3.504625 4.565115 1.216523 9 O 2.356225 3.383239 2.356158 3.383087 1.409643 6 7 8 9 6 C 0.000000 7 O 1.216635 0.000000 8 O 3.403851 4.446540 0.000000 9 O 1.409159 2.241879 2.241353 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.674313 1.300747 -0.000156 2 1 0 -1.380123 2.132032 0.000098 3 6 0 0.674392 1.300583 0.000100 4 1 0 1.380532 2.131577 0.000116 5 6 0 -1.136826 -0.123305 -0.000093 6 6 0 1.136487 -0.123983 0.000052 7 8 0 2.223401 -0.670628 0.000008 8 8 0 -2.223140 -0.670891 0.000123 9 8 0 -0.000118 -0.956963 -0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3981941 2.4787375 1.7865907 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0155227941 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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) = -0.121823938973 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 0.9949 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 0.000001275 0.000006193 0.000051149 2 1 -0.000003645 0.000023477 -0.000040330 3 6 -0.000108211 -0.000020261 -0.000069592 4 1 -0.000033921 -0.000021389 0.000005780 5 6 -0.000300319 -0.000105934 -0.000070054 6 6 -0.000010197 -0.000116260 0.000059994 7 8 0.000159230 0.000234318 -0.000073830 8 8 0.000095772 -0.000044494 0.000066435 9 8 0.000200016 0.000044351 0.000070448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300319 RMS 0.000104563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290397 RMS 0.000075270 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 9 DE= -4.72D-05 DEPred=-4.69D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 7.1352D-01 1.0692D-01 Trust test= 1.00D+00 RLast= 3.56D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 -1 0 1 1 0 Eigenvalues --- 0.00818 0.01081 0.01273 0.01530 0.04397 Eigenvalues --- 0.05437 0.13371 0.15983 0.20578 0.22738 Eigenvalues --- 0.24366 0.26150 0.30715 0.35265 0.36764 Eigenvalues --- 0.37190 0.37435 0.38901 0.74956 0.80519 Eigenvalues --- 0.94041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.00923331D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00057 -0.00229 0.00172 Iteration 1 RMS(Cart)= 0.00029090 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06076 0.00001 0.00000 0.00002 0.00002 2.06078 R2 2.54868 -0.00001 -0.00001 0.00011 0.00010 2.54878 R3 2.82945 -0.00001 0.00000 0.00006 0.00006 2.82951 R4 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R5 2.83013 -0.00017 0.00000 -0.00042 -0.00042 2.82970 R6 2.29890 -0.00009 0.00000 -0.00006 -0.00006 2.29883 R7 2.66384 -0.00022 0.00000 -0.00052 -0.00052 2.66332 R8 2.29911 -0.00029 0.00000 -0.00029 -0.00029 2.29882 R9 2.66292 -0.00009 0.00000 -0.00014 -0.00015 2.66278 A1 2.27487 0.00006 0.00000 0.00035 0.00035 2.27522 A2 2.12361 -0.00003 0.00000 -0.00029 -0.00029 2.12331 A3 1.88471 -0.00003 0.00000 -0.00006 -0.00006 1.88465 A4 2.27503 0.00006 0.00000 0.00033 0.00033 2.27535 A5 1.88459 -0.00003 0.00000 -0.00008 -0.00008 1.88450 A6 2.12357 -0.00003 0.00000 -0.00024 -0.00024 2.12333 A7 2.35174 -0.00010 0.00001 -0.00038 -0.00037 2.35137 A8 1.88955 0.00000 0.00000 -0.00003 -0.00003 1.88951 A9 2.04190 0.00010 -0.00001 0.00041 0.00041 2.04231 A10 2.35046 0.00003 0.00001 0.00016 0.00017 2.35063 A11 1.88957 0.00003 0.00000 0.00009 0.00009 1.88967 A12 2.04315 -0.00006 -0.00001 -0.00025 -0.00026 2.04289 A13 1.87636 0.00003 0.00000 0.00009 0.00009 1.87645 D1 -0.00061 0.00001 -0.00002 0.00084 0.00082 0.00020 D2 3.14122 0.00001 0.00002 0.00053 0.00055 -3.14141 D3 3.14156 0.00000 0.00001 -0.00011 -0.00010 3.14145 D4 0.00020 -0.00001 0.00005 -0.00042 -0.00036 -0.00016 D5 0.00009 0.00000 0.00007 -0.00010 -0.00002 0.00007 D6 -3.14130 -0.00001 -0.00003 -0.00042 -0.00045 3.14143 D7 3.14117 0.00001 0.00004 0.00076 0.00080 -3.14122 D8 -0.00022 0.00001 -0.00006 0.00043 0.00037 0.00015 D9 3.14136 0.00000 0.00001 0.00043 0.00044 -3.14138 D10 -0.00012 0.00000 -0.00003 0.00027 0.00024 0.00012 D11 -0.00001 0.00000 0.00005 0.00016 0.00021 0.00019 D12 -3.14150 0.00000 0.00001 0.00000 0.00001 -3.14149 D13 0.00014 0.00000 0.00005 -0.00026 -0.00021 -0.00007 D14 -3.14129 -0.00001 -0.00004 -0.00051 -0.00055 3.14134 D15 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 D16 -3.14153 0.00000 -0.00004 -0.00012 -0.00016 3.14149 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-2.439562D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3487 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4973 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(3,6) 1.4976 -DE/DX = -0.0002 ! ! R6 R(5,8) 1.2165 -DE/DX = -0.0001 ! ! R7 R(5,9) 1.4096 -DE/DX = -0.0002 ! ! R8 R(6,7) 1.2166 -DE/DX = -0.0003 ! ! R9 R(6,9) 1.4092 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 130.3402 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 121.6737 -DE/DX = 0.0 ! ! A3 A(3,1,5) 107.9861 -DE/DX = 0.0 ! ! A4 A(1,3,4) 130.3493 -DE/DX = 0.0001 ! ! A5 A(1,3,6) 107.9788 -DE/DX = 0.0 ! ! A6 A(4,3,6) 121.6718 -DE/DX = 0.0 ! ! A7 A(1,5,8) 134.7448 -DE/DX = -0.0001 ! ! A8 A(1,5,9) 108.2631 -DE/DX = 0.0 ! ! A9 A(8,5,9) 116.9921 -DE/DX = 0.0001 ! ! A10 A(3,6,7) 134.6712 -DE/DX = 0.0 ! ! A11 A(3,6,9) 108.2646 -DE/DX = 0.0 ! ! A12 A(7,6,9) 117.0641 -DE/DX = -0.0001 ! ! A13 A(5,9,6) 107.5073 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.035 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -180.0213 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.9979 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 0.0115 -DE/DX = 0.0 ! ! D5 D(2,1,5,8) 0.0052 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 180.0167 -DE/DX = 0.0 ! ! D7 D(3,1,5,8) -180.0242 -DE/DX = 0.0 ! ! D8 D(3,1,5,9) -0.0127 -DE/DX = 0.0 ! ! D9 D(1,3,6,7) -180.0131 -DE/DX = 0.0 ! ! D10 D(1,3,6,9) -0.0068 -DE/DX = 0.0 ! ! D11 D(4,3,6,7) -0.0009 -DE/DX = 0.0 ! ! D12 D(4,3,6,9) -179.9946 -DE/DX = 0.0 ! ! D13 D(1,5,9,6) 0.0081 -DE/DX = 0.0 ! ! D14 D(8,5,9,6) 180.0174 -DE/DX = 0.0 ! ! D15 D(3,6,9,5) -0.0013 -DE/DX = 0.0 ! ! D16 D(7,6,9,5) 180.0037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.983405 4.576615 -2.859355 2 1 0 -3.055521 5.145329 -2.790091 3 6 0 -4.347073 3.423187 -2.262402 4 1 0 -3.799826 2.784128 -1.568636 5 6 0 -5.122685 5.032382 -3.717353 6 6 0 -5.735915 3.088086 -2.711561 7 8 0 -6.513946 2.181496 -2.481420 8 8 0 -5.316043 5.984759 -4.449144 9 8 0 -6.168885 4.095349 -3.596822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090505 0.000000 3 C 1.348705 2.216379 0.000000 4 H 2.216453 2.760654 1.090498 0.000000 5 C 1.497278 2.268422 2.303902 3.379583 0.000000 6 C 2.304095 3.379782 1.497638 2.268724 2.273314 7 O 3.504720 4.565116 2.507011 2.926224 3.404509 8 O 2.507234 2.926953 3.504625 4.565115 1.216523 9 O 2.356225 3.383239 2.356158 3.383087 1.409643 6 7 8 9 6 C 0.000000 7 O 1.216635 0.000000 8 O 3.403851 4.446540 0.000000 9 O 1.409159 2.241879 2.241353 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.674313 1.300747 -0.000156 2 1 0 -1.380123 2.132032 0.000098 3 6 0 0.674392 1.300583 0.000100 4 1 0 1.380532 2.131577 0.000116 5 6 0 -1.136826 -0.123305 -0.000093 6 6 0 1.136487 -0.123983 0.000052 7 8 0 2.223401 -0.670628 0.000008 8 8 0 -2.223140 -0.670891 0.000123 9 8 0 -0.000118 -0.956963 -0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3981941 2.4787375 1.7865907 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56131 -1.46435 -1.39459 -1.28146 -0.99103 Alpha occ. eigenvalues -- -0.85090 -0.84157 -0.69440 -0.65597 -0.65400 Alpha occ. eigenvalues -- -0.61328 -0.57420 -0.56930 -0.56429 -0.47705 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44186 Alpha virt. eigenvalues -- -0.05951 0.03455 0.03502 0.04414 0.06281 Alpha virt. eigenvalues -- 0.08132 0.11909 0.12554 0.13331 0.17663 Alpha virt. eigenvalues -- 0.20774 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153159 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.809194 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152984 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809186 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687641 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687722 7 O 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 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.224028 0.000000 0.000000 8 O 0.000000 6.223791 0.000000 9 O 0.000000 0.000000 6.252295 Mulliken charges: 1 1 C -0.153159 2 H 0.190806 3 C -0.152984 4 H 0.190814 5 C 0.312359 6 C 0.312278 7 O -0.224028 8 O -0.223791 9 O -0.252295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037647 3 C 0.037830 5 C 0.312359 6 C 0.312278 7 O -0.224028 8 O -0.223791 9 O -0.252295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0029 Y= 4.5794 Z= 0.0001 Tot= 4.5794 N-N= 1.770155227941D+02 E-N=-3.014669880547D+02 KE=-2.375756425126D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RAM1|ZDO|C4H2O3|PN813|22-Oct-2015| 0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-3.9834049476,4.5766145495,-2.8593554397|H,-3.055520 9023,5.1453288078,-2.7900914534|C,-4.3470727374,3.4231865193,-2.262401 5563|H,-3.7998259799,2.7841280658,-1.5686361375|C,-5.1226846539,5.0323 81599,-3.7173529589|C,-5.735915198,3.0880861271,-2.7115608564|O,-6.513 9458242,2.1814964277,-2.4814197094|O,-5.3160425279,5.9847593913,-4.449 1435189|O,-6.1688849088,4.0953490926,-3.5968216996||Version=EM64W-G09R evD.01|State=1-A|HF=-0.1218239|RMSD=2.005e-009|RMSF=1.046e-004|Dipole= 1.5993259,-0.0750753,0.8261436|PG=C01 [X(C4H2O3)]||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 15:10:18 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\maleic.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.9834049476,4.5766145495,-2.8593554397 H,0,-3.0555209023,5.1453288078,-2.7900914534 C,0,-4.3470727374,3.4231865193,-2.2624015563 H,0,-3.7998259799,2.7841280658,-1.5686361375 C,0,-5.1226846539,5.032381599,-3.7173529589 C,0,-5.735915198,3.0880861271,-2.7115608564 O,0,-6.5139458242,2.1814964277,-2.4814197094 O,0,-5.3160425279,5.9847593913,-4.4491435189 O,0,-6.1688849088,4.0953490926,-3.5968216996 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3487 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4973 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.4976 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.2165 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4096 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.2166 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.4092 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.3402 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6737 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 107.9861 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 130.3493 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 107.9788 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 121.6718 calculate D2E/DX2 analytically ! ! A7 A(1,5,8) 134.7448 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 108.2631 calculate D2E/DX2 analytically ! ! A9 A(8,5,9) 116.9921 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 134.6712 calculate D2E/DX2 analytically ! ! A11 A(3,6,9) 108.2646 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 117.0641 calculate D2E/DX2 analytically ! ! A13 A(5,9,6) 107.5073 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.035 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 179.9787 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.9979 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 0.0115 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,8) 0.0052 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -179.9833 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,8) 179.9758 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,9) -0.0127 calculate D2E/DX2 analytically ! ! D9 D(1,3,6,7) 179.9869 calculate D2E/DX2 analytically ! ! D10 D(1,3,6,9) -0.0068 calculate D2E/DX2 analytically ! ! D11 D(4,3,6,7) -0.0009 calculate D2E/DX2 analytically ! ! D12 D(4,3,6,9) -179.9946 calculate D2E/DX2 analytically ! ! D13 D(1,5,9,6) 0.0081 calculate D2E/DX2 analytically ! ! D14 D(8,5,9,6) -179.9826 calculate D2E/DX2 analytically ! ! D15 D(3,6,9,5) -0.0013 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,5) -179.9963 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 -3.983405 4.576615 -2.859355 2 1 0 -3.055521 5.145329 -2.790091 3 6 0 -4.347073 3.423187 -2.262402 4 1 0 -3.799826 2.784128 -1.568636 5 6 0 -5.122685 5.032382 -3.717353 6 6 0 -5.735915 3.088086 -2.711561 7 8 0 -6.513946 2.181496 -2.481420 8 8 0 -5.316043 5.984759 -4.449144 9 8 0 -6.168885 4.095349 -3.596822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090505 0.000000 3 C 1.348705 2.216379 0.000000 4 H 2.216453 2.760654 1.090498 0.000000 5 C 1.497278 2.268422 2.303902 3.379583 0.000000 6 C 2.304095 3.379782 1.497638 2.268724 2.273314 7 O 3.504720 4.565116 2.507011 2.926224 3.404509 8 O 2.507234 2.926953 3.504625 4.565115 1.216523 9 O 2.356225 3.383239 2.356158 3.383087 1.409643 6 7 8 9 6 C 0.000000 7 O 1.216635 0.000000 8 O 3.403851 4.446540 0.000000 9 O 1.409159 2.241879 2.241353 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.674313 1.300747 -0.000156 2 1 0 -1.380123 2.132032 0.000098 3 6 0 0.674392 1.300583 0.000100 4 1 0 1.380532 2.131577 0.000116 5 6 0 -1.136826 -0.123305 -0.000093 6 6 0 1.136487 -0.123983 0.000052 7 8 0 2.223401 -0.670628 0.000008 8 8 0 -2.223140 -0.670891 0.000123 9 8 0 -0.000118 -0.956963 -0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3981941 2.4787375 1.7865907 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0155227941 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\maleic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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) = -0.121823938973 A.U. after 2 cycles NFock= 1 Conv=0.21D-09 -V/T= 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.16D-01 Max=4.35D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.01D-02 Max=2.25D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.66D-03 Max=6.14D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.65D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.83D-04 Max=8.33D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.85D-05 Max=9.00D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=2.02D-06 Max=1.05D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 26 RMS=2.87D-07 Max=1.22D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 9 RMS=5.43D-08 Max=2.36D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=7.77D-08 NDo= 30 LinEq1: Iter= 10 NonCon= 0 RMS=1.77D-09 Max=8.87D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 41.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56131 -1.46435 -1.39459 -1.28146 -0.99103 Alpha occ. eigenvalues -- -0.85090 -0.84157 -0.69440 -0.65597 -0.65400 Alpha occ. eigenvalues -- -0.61328 -0.57420 -0.56930 -0.56429 -0.47705 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44186 Alpha virt. eigenvalues -- -0.05951 0.03455 0.03502 0.04414 0.06281 Alpha virt. eigenvalues -- 0.08132 0.11909 0.12554 0.13331 0.17663 Alpha virt. eigenvalues -- 0.20774 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153159 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.809194 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152984 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809186 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687641 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687722 7 O 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 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.224028 0.000000 0.000000 8 O 0.000000 6.223791 0.000000 9 O 0.000000 0.000000 6.252295 Mulliken charges: 1 1 C -0.153159 2 H 0.190806 3 C -0.152984 4 H 0.190814 5 C 0.312359 6 C 0.312278 7 O -0.224028 8 O -0.223791 9 O -0.252295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037647 3 C 0.037830 5 C 0.312359 6 C 0.312278 7 O -0.224028 8 O -0.223791 9 O -0.252295 APT charges: 1 1 C -0.227793 2 H 0.204165 3 C -0.227006 4 H 0.204118 5 C 1.146884 6 C 1.146788 7 O -0.689171 8 O -0.688987 9 O -0.868991 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023628 3 C -0.022888 5 C 1.146884 6 C 1.146788 7 O -0.689171 8 O -0.688987 9 O -0.868991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0029 Y= 4.5794 Z= 0.0001 Tot= 4.5794 N-N= 1.770155227941D+02 E-N=-3.014669880538D+02 KE=-2.375756425123D+01 Exact polarizability: 78.560 0.003 37.663 0.002 0.000 8.028 Approx polarizability: 71.444 0.007 28.191 0.002 0.000 6.097 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0097 -0.0079 -0.0008 5.7871 7.6180 10.3341 Low frequencies --- 156.0793 265.9546 382.8189 Diagonal vibrational polarizability: 11.9173410 7.3142252 5.1600093 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 156.0792 265.9546 382.8189 Red. masses -- 15.8569 3.6749 13.5048 Frc consts -- 0.2276 0.1531 1.1661 IR Inten -- 1.0480 0.0000 23.8126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.27 0.02 -0.21 0.00 2 1 0.00 0.00 -0.03 0.00 0.00 0.62 -0.03 -0.25 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.27 -0.02 -0.21 0.00 4 1 0.00 0.00 -0.03 0.00 0.00 -0.62 0.03 -0.25 0.00 5 6 0.00 0.00 0.11 0.00 0.00 0.14 0.01 -0.19 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.14 -0.01 -0.19 0.00 7 8 0.00 0.00 -0.47 0.00 0.00 0.14 0.31 0.47 0.00 8 8 0.00 0.00 -0.47 0.00 0.00 -0.14 -0.31 0.47 0.00 9 8 0.00 0.00 0.72 0.00 0.00 0.00 0.00 -0.30 0.00 4 5 6 A A A Frequencies -- 522.2443 598.1386 696.9047 Red. masses -- 6.3624 3.2303 11.6594 Frc consts -- 1.0224 0.6809 3.3364 IR Inten -- 12.1438 3.2909 0.0852 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.16 0.00 0.00 0.00 0.02 0.03 0.12 0.00 2 1 0.39 0.37 0.00 0.00 0.00 0.64 -0.28 -0.15 0.00 3 6 0.14 -0.16 0.00 0.00 0.00 0.02 -0.03 0.12 0.00 4 1 0.39 -0.37 0.00 0.00 0.00 0.64 0.28 -0.15 0.00 5 6 -0.15 0.23 0.00 0.00 0.00 -0.28 0.38 -0.02 0.00 6 6 -0.15 -0.23 0.00 0.00 0.00 -0.27 -0.38 -0.02 0.00 7 8 0.09 0.25 0.00 0.00 0.00 0.07 -0.37 0.14 0.00 8 8 0.09 -0.25 0.00 0.00 0.00 0.07 0.37 0.14 0.00 9 8 -0.21 0.00 0.00 0.00 0.00 0.16 0.00 -0.40 0.00 7 8 9 A A A Frequencies -- 704.0007 761.2721 912.8607 Red. masses -- 3.6156 8.2809 1.5791 Frc consts -- 1.0558 2.8275 0.7753 IR Inten -- 0.0000 9.5170 116.2674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.37 -0.21 0.00 0.00 0.00 0.12 2 1 0.00 0.00 -0.62 0.39 -0.20 0.00 0.00 0.00 -0.69 3 6 0.00 0.00 0.10 0.37 0.21 0.00 0.00 0.00 0.12 4 1 0.00 0.00 0.62 0.39 0.20 0.00 0.00 0.00 -0.69 5 6 0.00 0.00 0.32 -0.09 -0.24 0.00 0.00 0.00 -0.11 6 6 0.00 0.00 -0.32 -0.09 0.24 0.00 0.00 0.00 -0.11 7 8 0.00 0.00 0.08 -0.21 0.12 0.00 0.00 0.00 0.02 8 8 0.00 0.00 -0.08 -0.21 -0.12 0.00 0.00 0.00 0.02 9 8 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 10 11 12 A A A Frequencies -- 976.9305 1051.4925 1086.0188 Red. masses -- 1.6995 2.3647 4.7763 Frc consts -- 0.9556 1.5404 3.3190 IR Inten -- 0.0000 22.7322 0.8615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.04 -0.13 0.00 -0.01 0.32 0.00 2 1 0.00 0.00 -0.68 -0.42 -0.52 0.00 -0.57 -0.15 0.00 3 6 0.00 0.00 -0.17 0.04 0.13 0.00 0.01 0.32 0.00 4 1 0.00 0.00 0.68 -0.42 0.52 0.00 0.57 -0.15 0.00 5 6 0.00 0.00 -0.06 0.03 0.07 0.00 -0.06 -0.08 0.00 6 6 0.00 0.00 0.06 0.03 -0.07 0.00 0.06 -0.08 0.00 7 8 0.00 0.00 -0.01 0.08 -0.01 0.00 0.14 -0.08 0.00 8 8 0.00 0.00 0.01 0.08 0.01 0.00 -0.14 -0.08 0.00 9 8 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 -0.19 0.00 13 14 15 A A A Frequencies -- 1098.0366 1198.2905 1300.7584 Red. masses -- 1.2328 5.0832 2.4820 Frc consts -- 0.8757 4.3004 2.4742 IR Inten -- 19.0907 274.3179 0.3569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.06 0.06 0.00 0.08 0.23 0.00 2 1 0.52 0.47 0.00 0.39 0.44 0.00 -0.57 -0.34 0.00 3 6 -0.01 0.04 0.00 -0.06 -0.06 0.00 0.08 -0.23 0.00 4 1 -0.52 0.48 0.00 0.39 -0.43 0.00 -0.57 0.34 0.00 5 6 -0.02 0.01 0.00 0.19 -0.23 0.00 0.03 -0.08 0.00 6 6 0.02 0.01 0.00 0.19 0.22 0.00 0.03 0.08 0.00 7 8 0.01 -0.01 0.00 0.06 -0.01 0.00 -0.04 0.02 0.00 8 8 -0.01 -0.01 0.00 0.05 0.01 0.00 -0.04 -0.02 0.00 9 8 0.00 -0.11 0.00 -0.36 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 1383.3361 1771.7651 2112.8760 Red. masses -- 8.1962 8.1992 13.1810 Frc consts -- 9.2410 15.1648 34.6694 IR Inten -- 135.3656 3.7282 711.3356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 0.00 0.57 0.03 0.00 -0.04 -0.04 0.00 2 1 -0.29 -0.33 0.00 0.20 -0.36 0.00 0.01 0.03 0.00 3 6 0.02 -0.13 0.00 -0.57 0.03 0.00 -0.04 0.04 0.00 4 1 0.29 -0.34 0.00 -0.20 -0.36 0.00 0.01 -0.03 0.00 5 6 -0.22 0.42 0.00 -0.03 0.01 0.00 0.50 0.31 0.00 6 6 0.22 0.43 0.00 0.03 0.01 0.00 0.50 -0.31 0.00 7 8 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 0.18 0.00 8 8 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 -0.18 0.00 9 8 0.00 -0.35 0.00 0.00 0.01 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 2195.0734 3240.4032 3252.6823 Red. masses -- 12.8633 1.0817 1.0971 Frc consts -- 36.5175 6.6921 6.8390 IR Inten -- 50.3650 112.6868 107.8254 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 0.04 -0.04 0.00 0.04 -0.05 0.00 2 1 0.07 -0.04 0.00 -0.46 0.54 0.00 -0.46 0.54 0.00 3 6 -0.02 -0.06 0.00 0.04 0.04 0.00 -0.04 -0.05 0.00 4 1 -0.07 -0.04 0.00 -0.46 -0.54 0.00 0.46 0.54 0.00 5 6 0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.32 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.32 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 282.07041 728.088881010.15928 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30706 0.11896 0.08574 Rotational constants (GHZ): 6.39819 2.47874 1.78659 Zero-point vibrational energy 153528.4 (Joules/Mol) 36.69416 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.56 382.65 550.79 751.39 860.59 (Kelvin) 1002.69 1012.90 1095.30 1313.40 1405.58 1512.86 1562.54 1579.83 1724.07 1871.50 1990.31 2549.17 3039.95 3158.22 4662.21 4679.88 Zero-point correction= 0.058476 (Hartree/Particle) Thermal correction to Energy= 0.063628 Thermal correction to Enthalpy= 0.064572 Thermal correction to Gibbs Free Energy= 0.029327 Sum of electronic and zero-point Energies= -0.063348 Sum of electronic and thermal Energies= -0.058196 Sum of electronic and thermal Enthalpies= -0.057252 Sum of electronic and thermal Free Energies= -0.092497 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.927 18.001 74.179 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.831 Vibrational 38.150 12.039 7.691 Vibration 1 0.620 1.896 2.597 Vibration 2 0.672 1.736 1.622 Vibration 3 0.752 1.507 1.028 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.323868D-13 -13.489632 -31.061027 Total V=0 0.255470D+14 13.407340 30.871542 Vib (Bot) 0.520905D-26 -26.283242 -60.519401 Vib (Bot) 1 0.129682D+01 0.112879 0.259914 Vib (Bot) 2 0.728161D+00 -0.137773 -0.317234 Vib (Bot) 3 0.471368D+00 -0.326640 -0.752117 Vib (Bot) 4 0.308441D+00 -0.510828 -1.176225 Vib (Bot) 5 0.250119D+00 -0.601854 -1.385820 Vib (V=0) 0.410895D+01 0.613731 1.413168 Vib (V=0) 1 0.188987D+01 0.276432 0.636508 Vib (V=0) 2 0.138330D+01 0.140916 0.324471 Vib (V=0) 3 0.118716D+01 0.074509 0.171563 Vib (V=0) 4 0.108748D+01 0.036422 0.083865 Vib (V=0) 5 0.105907D+01 0.024925 0.057391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163047D+06 5.212312 12.001793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001275 0.000006193 0.000051148 2 1 -0.000003645 0.000023477 -0.000040330 3 6 -0.000108212 -0.000020261 -0.000069592 4 1 -0.000033921 -0.000021389 0.000005780 5 6 -0.000300319 -0.000105935 -0.000070054 6 6 -0.000010197 -0.000116260 0.000059994 7 8 0.000159229 0.000234318 -0.000073830 8 8 0.000095772 -0.000044494 0.000066435 9 8 0.000200016 0.000044351 0.000070449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300319 RMS 0.000104563 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000290397 RMS 0.000075270 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 --- 0.00916 0.01017 0.02073 0.02678 0.04405 Eigenvalues --- 0.05433 0.09037 0.09530 0.12219 0.16710 Eigenvalues --- 0.23831 0.29592 0.32978 0.36219 0.38109 Eigenvalues --- 0.39395 0.42043 0.51506 0.77566 1.19022 Eigenvalues --- 1.20313 Angle between quadratic step and forces= 52.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033962 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06076 0.00001 0.00000 0.00000 0.00000 2.06075 R2 2.54868 -0.00001 0.00000 -0.00002 -0.00002 2.54867 R3 2.82945 -0.00001 0.00000 0.00030 0.00030 2.82975 R4 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R5 2.83013 -0.00017 0.00000 -0.00038 -0.00038 2.82975 R6 2.29890 -0.00009 0.00000 -0.00003 -0.00003 2.29886 R7 2.66384 -0.00022 0.00000 -0.00077 -0.00077 2.66307 R8 2.29911 -0.00029 0.00000 -0.00025 -0.00025 2.29886 R9 2.66292 -0.00009 0.00000 0.00015 0.00015 2.66307 A1 2.27487 0.00006 0.00000 0.00056 0.00056 2.27542 A2 2.12361 -0.00003 0.00000 -0.00042 -0.00042 2.12318 A3 1.88471 -0.00003 0.00000 -0.00014 -0.00014 1.88458 A4 2.27503 0.00006 0.00000 0.00040 0.00040 2.27542 A5 1.88459 -0.00003 0.00000 -0.00001 -0.00001 1.88458 A6 2.12357 -0.00003 0.00000 -0.00039 -0.00039 2.12318 A7 2.35174 -0.00010 0.00000 -0.00090 -0.00090 2.35084 A8 1.88955 0.00000 0.00000 0.00006 0.00006 1.88961 A9 2.04190 0.00010 0.00000 0.00084 0.00084 2.04274 A10 2.35046 0.00003 0.00000 0.00038 0.00038 2.35084 A11 1.88957 0.00003 0.00000 0.00003 0.00003 1.88961 A12 2.04315 -0.00006 0.00000 -0.00042 -0.00042 2.04274 A13 1.87636 0.00003 0.00000 0.00005 0.00005 1.87640 D1 -0.00061 0.00001 0.00000 0.00061 0.00061 0.00000 D2 3.14122 0.00001 0.00000 0.00037 0.00037 3.14159 D3 3.14156 0.00000 0.00000 0.00004 0.00004 3.14159 D4 0.00020 -0.00001 0.00000 -0.00020 -0.00020 0.00000 D5 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D6 -3.14130 -0.00001 0.00000 -0.00029 -0.00029 -3.14159 D7 3.14117 0.00001 0.00000 0.00042 0.00042 -3.14159 D8 -0.00022 0.00001 0.00000 0.00022 0.00022 0.00000 D9 3.14136 0.00000 0.00000 0.00023 0.00023 3.14159 D10 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -3.14150 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D13 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D14 -3.14129 -0.00001 0.00000 -0.00030 -0.00030 3.14159 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 -3.14153 0.00000 0.00000 -0.00007 -0.00007 -3.14159 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-3.039450D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3487 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4973 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(3,6) 1.4976 -DE/DX = -0.0002 ! ! R6 R(5,8) 1.2165 -DE/DX = -0.0001 ! ! R7 R(5,9) 1.4096 -DE/DX = -0.0002 ! ! R8 R(6,7) 1.2166 -DE/DX = -0.0003 ! ! R9 R(6,9) 1.4092 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 130.3402 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 121.6737 -DE/DX = 0.0 ! ! A3 A(3,1,5) 107.9861 -DE/DX = 0.0 ! ! A4 A(1,3,4) 130.3493 -DE/DX = 0.0001 ! ! A5 A(1,3,6) 107.9788 -DE/DX = 0.0 ! ! A6 A(4,3,6) 121.6718 -DE/DX = 0.0 ! ! A7 A(1,5,8) 134.7448 -DE/DX = -0.0001 ! ! A8 A(1,5,9) 108.2631 -DE/DX = 0.0 ! ! A9 A(8,5,9) 116.9921 -DE/DX = 0.0001 ! ! A10 A(3,6,7) 134.6712 -DE/DX = 0.0 ! ! A11 A(3,6,9) 108.2646 -DE/DX = 0.0 ! ! A12 A(7,6,9) 117.0641 -DE/DX = -0.0001 ! ! A13 A(5,9,6) 107.5073 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.035 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 179.9787 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.9979 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 0.0115 -DE/DX = 0.0 ! ! D5 D(2,1,5,8) 0.0052 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -179.9833 -DE/DX = 0.0 ! ! D7 D(3,1,5,8) -180.0242 -DE/DX = 0.0 ! ! D8 D(3,1,5,9) -0.0127 -DE/DX = 0.0 ! ! D9 D(1,3,6,7) 179.9869 -DE/DX = 0.0 ! ! D10 D(1,3,6,9) -0.0068 -DE/DX = 0.0 ! ! D11 D(4,3,6,7) -0.0009 -DE/DX = 0.0 ! ! D12 D(4,3,6,9) -179.9946 -DE/DX = 0.0 ! ! D13 D(1,5,9,6) 0.0081 -DE/DX = 0.0 ! ! D14 D(8,5,9,6) 180.0174 -DE/DX = 0.0 ! ! D15 D(3,6,9,5) -0.0013 -DE/DX = 0.0 ! ! D16 D(7,6,9,5) -179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RAM1|ZDO|C4H2O3|PN813|22-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,-3.9834049476,4.5766145495,-2.8593554397|H,-3.0 555209023,5.1453288078,-2.7900914534|C,-4.3470727374,3.4231865193,-2.2 624015563|H,-3.7998259799,2.7841280658,-1.5686361375|C,-5.1226846539,5 .032381599,-3.7173529589|C,-5.735915198,3.0880861271,-2.7115608564|O,- 6.5139458242,2.1814964277,-2.4814197094|O,-5.3160425279,5.9847593913,- 4.4491435189|O,-6.1688849088,4.0953490926,-3.5968216996||Version=EM64W -G09RevD.01|State=1-A|HF=-0.1218239|RMSD=2.147e-010|RMSF=1.046e-004|Ze roPoint=0.0584759|Thermal=0.0636281|Dipole=1.5993259,-0.0750753,0.8261 436|DipoleDeriv=-0.1890537,0.0758535,-0.0515992,-0.0288945,-0.2589746, 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 15:10:22 2015.