Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2836. 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 08-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride \Cyclohexadiene_opt.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt 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 -1.69038 -0.31453 -0.15912 C -2.1815 0.95403 -0.11259 H -2.36659 -1.13375 -0.03059 H -3.24079 1.105 -0.11704 C -1.24813 2.17645 -0.03649 C 0.08774 2.00632 0.05091 H -1.66073 3.16368 -0.04274 H 0.73149 2.85435 0.1573 C -0.19037 -0.61605 -0.39142 H -0.02841 -0.8288 -1.42748 H 0.0857 -1.46513 0.19828 C 0.67962 0.59223 -0.0047 H 0.68709 0.81388 -1.05147 H 1.74313 0.47601 -0.02316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3611 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,9) 1.5475 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.5399 estimate D2E/DX2 ! ! R6 R(5,6) 1.3495 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.534 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5383 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.7788 estimate D2E/DX2 ! ! A2 A(2,1,9) 122.4431 estimate D2E/DX2 ! ! A3 A(3,1,9) 118.7781 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.2466 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.5231 estimate D2E/DX2 ! ! A6 A(4,2,5) 119.2261 estimate D2E/DX2 ! ! A7 A(2,5,6) 120.2074 estimate D2E/DX2 ! ! A8 A(2,5,7) 119.8949 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8947 estimate D2E/DX2 ! ! A10 A(5,6,8) 120.1384 estimate D2E/DX2 ! ! A11 A(5,6,12) 119.7241 estimate D2E/DX2 ! ! A12 A(8,6,12) 120.1375 estimate D2E/DX2 ! ! A13 A(1,9,10) 109.3175 estimate D2E/DX2 ! ! A14 A(1,9,11) 108.782 estimate D2E/DX2 ! ! A15 A(1,9,12) 110.9409 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.6825 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.2993 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8053 estimate D2E/DX2 ! ! A19 A(6,12,9) 120.9957 estimate D2E/DX2 ! ! A20 A(6,12,13) 81.2109 estimate D2E/DX2 ! ! A21 A(6,12,14) 118.9644 estimate D2E/DX2 ! ! A22 A(9,12,13) 85.4531 estimate D2E/DX2 ! ! A23 A(9,12,14) 118.1947 estimate D2E/DX2 ! ! A24 A(13,12,14) 89.9249 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -10.3405 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 168.9078 estimate D2E/DX2 ! ! D3 D(9,1,2,4) 169.6414 estimate D2E/DX2 ! ! D4 D(9,1,2,5) -11.1104 estimate D2E/DX2 ! ! D5 D(2,1,9,10) -96.8915 estimate D2E/DX2 ! ! D6 D(2,1,9,11) 143.3606 estimate D2E/DX2 ! ! D7 D(2,1,9,12) 22.4746 estimate D2E/DX2 ! ! D8 D(3,1,9,10) 83.0904 estimate D2E/DX2 ! ! D9 D(3,1,9,11) -36.6576 estimate D2E/DX2 ! ! D10 D(3,1,9,12) -157.5436 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -3.2111 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 177.4217 estimate D2E/DX2 ! ! D13 D(4,2,5,6) 176.0373 estimate D2E/DX2 ! ! D14 D(4,2,5,7) -3.3299 estimate D2E/DX2 ! ! D15 D(2,5,6,8) -176.6716 estimate D2E/DX2 ! ! D16 D(2,5,6,12) 3.4062 estimate D2E/DX2 ! ! D17 D(7,5,6,8) 2.6956 estimate D2E/DX2 ! ! D18 D(7,5,6,12) -177.2266 estimate D2E/DX2 ! ! D19 D(5,6,12,9) 10.2927 estimate D2E/DX2 ! ! D20 D(5,6,12,13) 89.5461 estimate D2E/DX2 ! ! D21 D(5,6,12,14) 174.5496 estimate D2E/DX2 ! ! D22 D(8,6,12,9) -169.6295 estimate D2E/DX2 ! ! D23 D(8,6,12,13) -90.3761 estimate D2E/DX2 ! ! D24 D(8,6,12,14) -5.3726 estimate D2E/DX2 ! ! D25 D(1,9,12,6) -21.8441 estimate D2E/DX2 ! ! D26 D(1,9,12,13) -98.7477 estimate D2E/DX2 ! ! D27 D(1,9,12,14) 173.7812 estimate D2E/DX2 ! ! D28 D(10,9,12,6) 98.1306 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 21.227 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -66.244 estimate D2E/DX2 ! ! D31 D(11,9,12,6) -142.124 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 140.9724 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 53.5013 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690382 -0.314530 -0.159122 2 6 0 -2.181500 0.954032 -0.112595 3 1 0 -2.366594 -1.133747 -0.030589 4 1 0 -3.240787 1.105004 -0.117039 5 6 0 -1.248130 2.176448 -0.036494 6 6 0 0.087737 2.006320 0.050906 7 1 0 -1.660728 3.163679 -0.042742 8 1 0 0.731492 2.854354 0.157298 9 6 0 -0.190372 -0.616052 -0.391422 10 1 0 -0.028410 -0.828797 -1.427476 11 1 0 0.085700 -1.465132 0.198279 12 6 0 0.679621 0.592232 -0.004705 13 1 0 0.687095 0.813880 -1.051470 14 1 0 1.743130 0.476009 -0.023156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361107 0.000000 3 H 1.070000 2.097571 0.000000 4 H 2.102523 1.070000 2.404931 0.000000 5 C 2.532903 1.539893 3.494050 2.263881 0.000000 6 C 2.931239 2.506687 3.986277 3.452484 1.349491 7 H 3.480281 2.271260 4.355027 2.596199 1.070000 8 H 4.000927 3.488493 5.053551 4.349078 2.101432 9 C 1.547549 2.550981 2.265866 3.513168 3.007139 10 H 2.152985 3.089206 2.740692 3.971926 3.529030 11 H 2.146180 3.330045 2.485145 4.215512 3.885271 12 C 2.542238 2.885924 3.501299 3.955395 2.495391 13 H 2.778847 3.021583 3.763039 4.047983 2.575241 14 H 3.525967 3.954647 4.413751 5.024329 3.440830 6 7 8 9 10 6 C 0.000000 7 H 2.098900 0.000000 8 H 1.070000 2.420416 0.000000 9 C 2.673918 4.070613 3.632444 0.000000 10 H 3.199530 4.530101 4.081000 1.070000 0.000000 11 H 3.474580 4.953180 4.367686 1.070000 1.749578 12 C 1.533970 3.477214 2.268509 1.538307 2.131879 13 H 1.731004 3.471506 2.372050 1.802864 1.830769 14 H 2.255585 4.337073 2.590850 2.250922 2.610170 11 12 13 14 11 H 0.000000 12 C 2.150974 0.000000 13 H 2.667854 1.070000 0.000000 14 H 2.562057 1.070000 1.512216 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006768 1.052853 -0.086251 2 6 0 -0.290679 1.453229 0.008313 3 1 0 1.758327 1.785911 -0.292855 4 1 0 -0.513906 2.499152 0.041715 5 6 0 -1.446053 0.436103 0.051170 6 6 0 -1.193380 -0.883962 -0.070125 7 1 0 -2.453347 0.777806 0.167347 8 1 0 -2.000895 -1.585579 -0.093637 9 6 0 1.435390 -0.423146 0.094350 10 1 0 1.768435 -0.574515 1.099869 11 1 0 2.233772 -0.635702 -0.585581 12 6 0 0.256409 -1.374599 -0.172354 13 1 0 0.148973 -1.402642 0.891869 14 1 0 0.447913 -2.427299 -0.179350 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0791572 4.7704919 2.5375191 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.1972930108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.133385955310 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0066 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40662 -1.16232 -1.15636 -0.88800 -0.82581 Alpha occ. eigenvalues -- -0.63724 -0.62933 -0.56677 -0.53896 -0.52283 Alpha occ. eigenvalues -- -0.49886 -0.44304 -0.43729 -0.42957 -0.39131 Alpha occ. eigenvalues -- -0.31913 Alpha virt. eigenvalues -- 0.02207 0.07471 0.10002 0.13976 0.14140 Alpha virt. eigenvalues -- 0.15385 0.16216 0.17062 0.17506 0.17940 Alpha virt. eigenvalues -- 0.18538 0.18812 0.19539 0.21020 0.21276 Alpha virt. eigenvalues -- 0.22325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.126491 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.874763 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873052 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174850 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.116268 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870222 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867577 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.082004 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.920527 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916820 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.181738 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.944794 0.000000 14 H 0.000000 0.876574 Mulliken charges: 1 1 C -0.174321 2 C -0.126491 3 H 0.125237 4 H 0.126948 5 C -0.174850 6 C -0.116268 7 H 0.129778 8 H 0.132423 9 C -0.082004 10 H 0.079473 11 H 0.083180 12 C -0.181738 13 H 0.055206 14 H 0.123426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049084 2 C 0.000457 5 C -0.045072 6 C 0.016156 9 C 0.080649 12 C -0.003106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1718 Y= -0.5148 Z= 0.7795 Tot= 0.9498 N-N= 1.311972930108D+02 E-N=-2.202794756409D+02 KE=-2.014147800543D+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 0.040224627 0.041374229 -0.008900023 2 6 0.071132902 0.020388696 0.002508987 3 1 -0.007012822 -0.019187844 -0.002273183 4 1 -0.016993105 0.009910765 0.004023411 5 6 -0.020205591 -0.070434024 -0.004668581 6 6 -0.026978158 -0.049797702 0.041782403 7 1 -0.014286607 0.013183791 -0.001721716 8 1 0.017858985 0.009588558 0.002016714 9 6 -0.059664723 0.037145094 0.071370193 10 1 0.001216934 -0.012669952 -0.034797756 11 1 0.008081161 -0.029282124 0.018788418 12 6 -0.044433993 0.040196261 -0.050721915 13 1 0.019970287 0.020487511 -0.082585806 14 1 0.031090104 -0.010903261 0.045178856 ------------------------------------------------------------------- Cartesian Forces: Max 0.082585806 RMS 0.034664129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085175864 RMS 0.019177909 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00309 0.00753 0.00867 0.01254 0.01418 Eigenvalues --- 0.01550 0.01698 0.02097 0.03929 0.05635 Eigenvalues --- 0.05857 0.08891 0.09296 0.11027 0.15368 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.21400 Eigenvalues --- 0.21458 0.21999 0.27325 0.27653 0.28541 Eigenvalues --- 0.28744 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50739 Eigenvalues --- 0.53617 RFO step: Lambda=-8.96975734D-02 EMin= 3.09204873D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.05574667 RMS(Int)= 0.00281049 Iteration 2 RMS(Cart)= 0.00250839 RMS(Int)= 0.00174592 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00174591 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57212 -0.02671 0.00000 -0.03324 -0.03377 2.53835 R2 2.02201 0.01885 0.00000 0.03004 0.03004 2.05205 R3 2.92444 -0.04445 0.00000 -0.08829 -0.08839 2.83606 R4 2.02201 0.01820 0.00000 0.02902 0.02902 2.05102 R5 2.90998 -0.07009 0.00000 -0.14066 -0.14116 2.76882 R6 2.55017 -0.00900 0.00000 -0.01084 -0.01083 2.53934 R7 2.02201 0.01768 0.00000 0.02818 0.02818 2.05019 R8 2.02201 0.01854 0.00000 0.02956 0.02956 2.05156 R9 2.89878 -0.03766 0.00000 -0.07076 -0.07025 2.82854 R10 2.02201 0.03640 0.00000 0.05801 0.05801 2.08002 R11 2.02201 0.03568 0.00000 0.05686 0.05686 2.07887 R12 2.90698 -0.00232 0.00000 -0.00154 -0.00103 2.90595 R13 2.02201 0.08518 0.00000 0.13576 0.13576 2.15777 R14 2.02201 0.03131 0.00000 0.04990 0.04990 2.07191 A1 2.07308 0.00436 0.00000 0.01390 0.01399 2.08707 A2 2.13703 0.00594 0.00000 0.01546 0.01519 2.15223 A3 2.07307 -0.01030 0.00000 -0.02936 -0.02927 2.04380 A4 2.08125 0.00489 0.00000 0.01763 0.01777 2.09902 A5 2.12098 0.00554 0.00000 0.00960 0.00861 2.12959 A6 2.08089 -0.01049 0.00000 -0.02767 -0.02746 2.05343 A7 2.09801 0.00206 0.00000 0.00330 0.00303 2.10105 A8 2.09256 -0.00936 0.00000 -0.02628 -0.02626 2.06631 A9 2.09256 0.00726 0.00000 0.02276 0.02279 2.11535 A10 2.09681 0.00846 0.00000 0.02280 0.02242 2.11923 A11 2.08958 0.00013 0.00000 0.00467 0.00532 2.09490 A12 2.09680 -0.00860 0.00000 -0.02749 -0.02787 2.06892 A13 1.90795 -0.00129 0.00000 -0.00947 -0.00944 1.89851 A14 1.89860 -0.00036 0.00000 -0.00575 -0.00617 1.89243 A15 1.93628 -0.00385 0.00000 -0.00112 -0.00059 1.93570 A16 1.91432 -0.00224 0.00000 -0.00765 -0.00771 1.90661 A17 1.89018 0.00190 0.00000 0.00394 0.00381 1.89399 A18 1.91646 0.00580 0.00000 0.01985 0.01966 1.93612 A19 2.11177 -0.00531 0.00000 -0.00063 -0.00756 2.10422 A20 1.41740 0.00906 0.00000 0.07110 0.07233 1.48973 A21 2.07632 0.00531 0.00000 0.02401 0.01544 2.09176 A22 1.49144 0.01748 0.00000 0.10247 0.10319 1.59463 A23 2.06289 0.00808 0.00000 0.03237 0.02372 2.08660 A24 1.56948 0.00239 0.00000 0.02913 0.02672 1.59621 D1 -0.18048 0.00026 0.00000 0.00519 0.00555 -0.17492 D2 2.94800 -0.00527 0.00000 -0.03377 -0.03391 2.91409 D3 2.96080 0.00189 0.00000 0.01989 0.02072 2.98153 D4 -0.19391 -0.00363 0.00000 -0.01907 -0.01873 -0.21265 D5 -1.69107 -0.00651 0.00000 -0.05027 -0.05039 -1.74147 D6 2.50211 -0.00281 0.00000 -0.03194 -0.03203 2.47008 D7 0.39225 -0.00736 0.00000 -0.05212 -0.05203 0.34022 D8 1.45020 -0.00488 0.00000 -0.03556 -0.03556 1.41464 D9 -0.63980 -0.00118 0.00000 -0.01723 -0.01720 -0.65700 D10 -2.74965 -0.00573 0.00000 -0.03741 -0.03720 -2.78685 D11 -0.05604 0.00134 0.00000 0.01676 0.01721 -0.03883 D12 3.09659 0.00508 0.00000 0.03938 0.03922 3.13581 D13 3.07243 -0.00408 0.00000 -0.02186 -0.02094 3.05149 D14 -0.05812 -0.00034 0.00000 0.00076 0.00107 -0.05705 D15 -3.08350 0.00630 0.00000 0.03673 0.03655 -3.04695 D16 0.05945 0.00804 0.00000 0.05258 0.05296 0.11241 D17 0.04705 0.00245 0.00000 0.01381 0.01360 0.06065 D18 -3.09319 0.00419 0.00000 0.02965 0.03001 -3.06318 D19 0.17964 -0.01990 0.00000 -0.13013 -0.12981 0.04983 D20 1.56287 0.00828 0.00000 0.03833 0.03754 1.60042 D21 3.04647 0.01512 0.00000 0.10773 0.10752 -3.12920 D22 -2.96059 -0.01817 0.00000 -0.11433 -0.11391 -3.07451 D23 -1.57736 0.01001 0.00000 0.05414 0.05344 -1.52392 D24 -0.09377 0.01685 0.00000 0.12353 0.12341 0.02964 D25 -0.38125 0.01976 0.00000 0.12576 0.12522 -0.25603 D26 -1.72347 -0.00327 0.00000 -0.02391 -0.02328 -1.74675 D27 3.03305 -0.01460 0.00000 -0.10910 -0.11016 2.92289 D28 1.71270 0.01706 0.00000 0.11594 0.11567 1.82837 D29 0.37048 -0.00597 0.00000 -0.03373 -0.03282 0.33766 D30 -1.15618 -0.01731 0.00000 -0.11892 -0.11971 -1.27588 D31 -2.48053 0.01889 0.00000 0.12067 0.12035 -2.36018 D32 2.46043 -0.00414 0.00000 -0.02899 -0.02815 2.43229 D33 0.93377 -0.01547 0.00000 -0.11418 -0.11503 0.81874 Item Value Threshold Converged? Maximum Force 0.085176 0.000450 NO RMS Force 0.019178 0.000300 NO Maximum Displacement 0.244869 0.001800 NO RMS Displacement 0.055917 0.001200 NO Predicted change in Energy=-5.307118D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664407 -0.284466 -0.163965 2 6 0 -2.145052 0.969333 -0.128478 3 1 0 -2.340127 -1.121915 -0.018165 4 1 0 -3.216132 1.144488 -0.118391 5 6 0 -1.264222 2.136618 -0.036911 6 6 0 0.066626 1.977842 0.059649 7 1 0 -1.715401 3.123082 -0.017734 8 1 0 0.727834 2.824666 0.215564 9 6 0 -0.214351 -0.605530 -0.379799 10 1 0 -0.066661 -0.886011 -1.433865 11 1 0 0.052586 -1.457533 0.262880 12 6 0 0.669689 0.614103 -0.070479 13 1 0 0.762666 0.862680 -1.181048 14 1 0 1.754825 0.486346 0.020416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343239 0.000000 3 H 1.085898 2.103221 0.000000 4 H 2.109938 1.085354 2.431874 0.000000 5 C 2.457222 1.465197 3.431612 2.191099 0.000000 6 C 2.857362 2.438033 3.925176 3.391560 1.343760 7 H 3.411065 2.198977 4.290720 2.485389 1.084915 8 H 3.941264 3.437165 5.004250 4.299930 2.122602 9 C 1.500776 2.504189 2.217286 3.484479 2.956211 10 H 2.127744 3.076694 2.688588 3.971470 3.538633 11 H 2.122816 3.297340 2.432427 4.195283 3.839503 12 C 2.502832 2.837661 3.474980 3.922144 2.461543 13 H 2.870729 3.094205 3.862414 4.127892 2.653346 14 H 3.509886 3.932492 4.399617 5.016258 3.441124 6 7 8 9 10 6 C 0.000000 7 H 2.119713 0.000000 8 H 1.085641 2.472423 0.000000 9 C 2.635503 4.035689 3.606719 0.000000 10 H 3.232647 4.560328 4.137749 1.100699 0.000000 11 H 3.441410 4.917983 4.335370 1.100091 1.794380 12 C 1.496797 3.462139 2.229751 1.537762 2.156705 13 H 1.807592 3.550145 2.408553 1.937061 1.951825 14 H 2.253024 4.358474 2.561355 2.286924 2.704831 11 12 13 14 11 H 0.000000 12 C 2.187149 0.000000 13 H 2.823567 1.141841 0.000000 14 H 2.595203 1.096405 1.602974 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.814696 1.159556 -0.084705 2 6 0 -0.509791 1.353615 0.026494 3 1 0 1.462780 2.001327 -0.309614 4 1 0 -0.914689 2.360217 0.054871 5 6 0 -1.459244 0.237876 0.048119 6 6 0 -1.025343 -1.026480 -0.089083 7 1 0 -2.516301 0.461857 0.145602 8 1 0 -1.719240 -1.858165 -0.162720 9 6 0 1.466714 -0.183466 0.068566 10 1 0 1.888120 -0.259064 1.082588 11 1 0 2.279564 -0.261572 -0.668573 12 6 0 0.442996 -1.315262 -0.120507 13 1 0 0.345816 -1.452997 1.008823 14 1 0 0.793782 -2.346638 -0.244276 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2117624 4.9207403 2.6172631 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7915291950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997192 -0.000541 -0.001298 -0.074874 Ang= -8.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.836774701621E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0041 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 0.014658273 0.006304020 -0.004501364 2 6 0.018992961 0.010625779 0.003123778 3 1 -0.004106031 -0.010272153 -0.003556127 4 1 -0.009985048 0.004160664 0.002849056 5 6 -0.007725732 -0.019641487 -0.002870221 6 6 -0.007471397 -0.026584125 0.034507383 7 1 -0.006139642 0.007644445 -0.000733128 8 1 0.008485950 0.004049530 0.000756393 9 6 -0.019047492 0.023420861 0.047775605 10 1 0.001431911 -0.007622174 -0.012440136 11 1 0.005705515 -0.010973510 0.006911102 12 6 -0.015215633 0.023333501 -0.081597587 13 1 0.014777458 0.004006616 -0.027676366 14 1 0.005638907 -0.008451968 0.037451612 ------------------------------------------------------------------- Cartesian Forces: Max 0.081597587 RMS 0.020213721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028993927 RMS 0.008361820 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.97D-02 DEPred=-5.31D-02 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 5.0454D-01 1.5092D+00 Trust test= 9.37D-01 RLast= 5.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00760 0.00885 0.01286 0.01458 Eigenvalues --- 0.01570 0.01789 0.02141 0.03867 0.05611 Eigenvalues --- 0.05913 0.08962 0.09313 0.11014 0.15883 Eigenvalues --- 0.15979 0.15993 0.15998 0.16133 0.21445 Eigenvalues --- 0.21590 0.22003 0.27106 0.27575 0.28640 Eigenvalues --- 0.31715 0.35201 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38681 0.51236 Eigenvalues --- 0.55536 RFO step: Lambda=-3.31474739D-02 EMin= 2.86163990D-03 Quartic linear search produced a step of 0.91794. Iteration 1 RMS(Cart)= 0.07825362 RMS(Int)= 0.03691209 Iteration 2 RMS(Cart)= 0.02254332 RMS(Int)= 0.01239415 Iteration 3 RMS(Cart)= 0.00104076 RMS(Int)= 0.01234535 Iteration 4 RMS(Cart)= 0.00001156 RMS(Int)= 0.01234535 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.01234535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53835 0.00093 -0.03099 0.04584 0.01058 2.54894 R2 2.05205 0.01000 0.02758 0.00159 0.02917 2.08122 R3 2.83606 -0.01139 -0.08113 0.06030 -0.02190 2.81415 R4 2.05102 0.01055 0.02663 0.00523 0.03186 2.08289 R5 2.76882 -0.01678 -0.12957 0.10177 -0.03156 2.73726 R6 2.53934 0.00496 -0.00994 0.02732 0.01785 2.55719 R7 2.05019 0.00949 0.02587 0.00195 0.02782 2.07801 R8 2.05156 0.00844 0.02713 -0.00423 0.02290 2.07447 R9 2.82854 -0.01429 -0.06448 0.02159 -0.03857 2.78997 R10 2.08002 0.01405 0.05325 -0.01867 0.03458 2.11460 R11 2.07887 0.01392 0.05220 -0.01767 0.03452 2.11339 R12 2.90595 -0.00803 -0.00095 -0.03889 -0.03605 2.86990 R13 2.15777 0.02899 0.12462 -0.05972 0.06490 2.22267 R14 2.07191 0.00967 0.04580 -0.02602 0.01978 2.09169 A1 2.08707 0.00338 0.01284 0.00570 0.02024 2.10731 A2 2.15223 0.00078 0.01394 -0.00943 0.00052 2.15275 A3 2.04380 -0.00419 -0.02687 0.00347 -0.02170 2.02210 A4 2.09902 0.00371 0.01632 0.00070 0.01948 2.11850 A5 2.12959 -0.00229 0.00791 -0.02290 -0.02262 2.10697 A6 2.05343 -0.00159 -0.02520 0.02090 -0.00158 2.05184 A7 2.10105 -0.00055 0.00278 -0.00491 -0.00425 2.09679 A8 2.06631 -0.00238 -0.02410 0.01550 -0.00802 2.05829 A9 2.11535 0.00288 0.02092 -0.01110 0.01050 2.12585 A10 2.11923 0.00291 0.02058 -0.00798 0.00928 2.12851 A11 2.09490 0.00289 0.00489 0.01776 0.02873 2.12363 A12 2.06892 -0.00583 -0.02558 -0.01007 -0.03903 2.02989 A13 1.89851 -0.00049 -0.00866 0.00742 -0.00260 1.89591 A14 1.89243 -0.00139 -0.00567 0.01037 0.00265 1.89508 A15 1.93570 0.00429 -0.00054 0.04894 0.05309 1.98879 A16 1.90661 -0.00109 -0.00707 -0.02030 -0.02708 1.87953 A17 1.89399 -0.00245 0.00350 -0.03244 -0.03025 1.86373 A18 1.93612 0.00105 0.01804 -0.01440 0.00118 1.93730 A19 2.10422 -0.00292 -0.00694 0.00463 -0.04492 2.05930 A20 1.48973 0.01048 0.06639 0.15100 0.21913 1.70886 A21 2.09176 0.00324 0.01418 0.01929 -0.03326 2.05851 A22 1.59463 0.01032 0.09473 0.09069 0.18844 1.78307 A23 2.08660 0.00055 0.02177 -0.01190 -0.05183 2.03477 A24 1.59621 0.00244 0.02453 0.08118 0.10480 1.70101 D1 -0.17492 0.00102 0.00510 0.02017 0.02586 -0.14906 D2 2.91409 -0.00271 -0.03113 -0.00892 -0.04063 2.87346 D3 2.98153 0.00297 0.01902 0.04141 0.06185 3.04338 D4 -0.21265 -0.00076 -0.01720 0.01232 -0.00464 -0.21729 D5 -1.74147 -0.00577 -0.04626 -0.10268 -0.14919 -1.89066 D6 2.47008 -0.00339 -0.02940 -0.08846 -0.11690 2.35318 D7 0.34022 -0.00649 -0.04776 -0.10833 -0.15584 0.18439 D8 1.41464 -0.00392 -0.03265 -0.08195 -0.11514 1.29949 D9 -0.65700 -0.00155 -0.01579 -0.06773 -0.08285 -0.73985 D10 -2.78685 -0.00465 -0.03415 -0.08760 -0.12179 -2.90864 D11 -0.03883 0.00224 0.01580 0.03302 0.04923 0.01040 D12 3.13581 0.00401 0.03600 0.05063 0.08696 -3.06042 D13 3.05149 -0.00124 -0.01922 0.00412 -0.01415 3.03734 D14 -0.05705 0.00052 0.00098 0.02172 0.02358 -0.03347 D15 -3.04695 0.00377 0.03355 0.03146 0.06599 -2.98096 D16 0.11241 0.00572 0.04861 0.05102 0.10163 0.21403 D17 0.06065 0.00185 0.01249 0.01387 0.02640 0.08705 D18 -3.06318 0.00380 0.02754 0.03343 0.06204 -3.00114 D19 0.04983 -0.01483 -0.11916 -0.16741 -0.28001 -0.23018 D20 1.60042 0.00367 0.03446 0.02724 0.06037 1.66078 D21 -3.12920 0.01222 0.09869 0.20625 0.30156 -2.82764 D22 -3.07451 -0.01302 -0.10456 -0.14842 -0.24673 2.96195 D23 -1.52392 0.00548 0.04905 0.04624 0.09365 -1.43027 D24 0.02964 0.01403 0.11328 0.22524 0.33485 0.36449 D25 -0.25603 0.01444 0.11494 0.18207 0.29023 0.03420 D26 -1.74675 -0.00390 -0.02137 -0.04677 -0.06737 -1.81412 D27 2.92289 -0.01260 -0.10112 -0.19115 -0.28389 2.63900 D28 1.82837 0.01488 0.10618 0.20019 0.29910 2.12747 D29 0.33766 -0.00345 -0.03013 -0.02864 -0.05850 0.27916 D30 -1.27588 -0.01216 -0.10988 -0.17303 -0.27503 -1.55091 D31 -2.36018 0.01261 0.11047 0.14584 0.24845 -2.11173 D32 2.43229 -0.00572 -0.02584 -0.08300 -0.10915 2.32314 D33 0.81874 -0.01442 -0.10559 -0.22739 -0.32567 0.49307 Item Value Threshold Converged? Maximum Force 0.028994 0.000450 NO RMS Force 0.008362 0.000300 NO Maximum Displacement 0.380828 0.001800 NO RMS Displacement 0.096087 0.001200 NO Predicted change in Energy=-4.248670D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673048 -0.267918 -0.186737 2 6 0 -2.170857 0.985176 -0.150520 3 1 0 -2.329155 -1.138965 -0.032682 4 1 0 -3.256492 1.170423 -0.106253 5 6 0 -1.290125 2.127812 -0.020768 6 6 0 0.049064 1.948397 0.053717 7 1 0 -1.748220 3.122134 0.082515 8 1 0 0.732681 2.771277 0.299915 9 6 0 -0.225971 -0.568875 -0.368569 10 1 0 -0.074667 -0.990428 -1.394024 11 1 0 0.069854 -1.355516 0.369273 12 6 0 0.675547 0.648212 -0.257335 13 1 0 0.942738 0.862350 -1.382574 14 1 0 1.706525 0.469625 0.103715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 H 1.101332 2.133289 0.000000 4 H 2.140700 1.102216 2.489707 0.000000 5 C 2.431809 1.448496 3.428055 2.188721 0.000000 6 C 2.817009 2.428488 3.898102 3.399637 1.353205 7 H 3.401558 2.190780 4.302060 2.473801 1.099635 8 H 3.906542 3.438544 4.977495 4.317547 2.146772 9 C 1.489185 2.499040 2.204814 3.504001 2.919847 10 H 2.129410 3.137408 2.637808 4.056062 3.617539 11 H 2.128316 3.281739 2.442070 4.203698 3.759687 12 C 2.521939 2.868269 3.503242 3.969441 2.471648 13 H 3.090286 3.350749 4.066049 4.399709 2.905440 14 H 3.471289 3.919760 4.346594 5.016646 3.427096 6 7 8 9 10 6 C 0.000000 7 H 2.146792 0.000000 8 H 1.097760 2.515002 0.000000 9 C 2.567222 4.017993 3.538714 0.000000 10 H 3.278407 4.679115 4.203768 1.118999 0.000000 11 H 3.319014 4.841175 4.180260 1.118359 1.806486 12 C 1.476386 3.480005 2.195723 1.518686 2.130732 13 H 2.010245 3.807147 2.553213 2.107722 2.113771 14 H 2.221811 4.355631 2.506884 2.244120 2.747293 11 12 13 14 11 H 0.000000 12 C 2.185046 0.000000 13 H 2.958010 1.176184 0.000000 14 H 2.465837 1.106872 1.716583 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.097539 1.407088 -0.071734 2 6 0 -1.147533 0.906775 0.065559 3 1 0 0.253827 2.472859 -0.301171 4 1 0 -2.031065 1.565243 0.091439 5 6 0 -1.377829 -0.523003 0.036569 6 6 0 -0.338360 -1.375616 -0.117439 7 1 0 -2.417876 -0.878070 0.074338 8 1 0 -0.488300 -2.448993 -0.291959 9 6 0 1.328447 0.572815 0.009046 10 1 0 1.855438 0.805231 0.968432 11 1 0 2.009102 0.859683 -0.830683 12 6 0 1.061189 -0.922167 0.006514 13 1 0 1.223430 -1.204819 1.136644 14 1 0 1.854720 -1.566491 -0.418130 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1519262 4.9929785 2.6305832 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5606918203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964182 -0.002200 -0.004853 -0.265188 Ang= -30.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.427397386973E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0021 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 0.001156022 0.004534132 0.000130994 2 6 0.003676037 -0.005028866 0.004591837 3 1 0.000354300 -0.000315809 -0.005543874 4 1 0.001657580 0.000092627 0.000175154 5 6 0.009936022 -0.002966005 0.000421992 6 6 -0.010932148 -0.004095813 0.011932532 7 1 0.000094088 -0.000742977 0.000371825 8 1 0.000520989 0.001270828 -0.001245016 9 6 -0.005716162 0.007687933 0.016370183 10 1 -0.001611856 -0.005165789 -0.002406961 11 1 0.002052361 -0.001410361 0.001875549 12 6 0.002369617 0.012404167 -0.057476244 13 1 -0.000420219 -0.003056036 0.010226150 14 1 -0.003136632 -0.003208031 0.020575879 ------------------------------------------------------------------- Cartesian Forces: Max 0.057476244 RMS 0.010835563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011296232 RMS 0.003577928 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.09D-02 DEPred=-4.25D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 8.4853D-01 3.1858D+00 Trust test= 9.64D-01 RLast= 1.06D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00785 0.00890 0.01327 0.01491 Eigenvalues --- 0.01593 0.01942 0.02554 0.03537 0.05514 Eigenvalues --- 0.05857 0.09352 0.09599 0.11033 0.13844 Eigenvalues --- 0.15859 0.15888 0.15989 0.16019 0.20434 Eigenvalues --- 0.21777 0.21993 0.26966 0.27916 0.28648 Eigenvalues --- 0.31427 0.35078 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37652 0.39623 0.51021 Eigenvalues --- 0.56053 RFO step: Lambda=-9.56999367D-03 EMin= 2.66306664D-03 Quartic linear search produced a step of 0.55912. Iteration 1 RMS(Cart)= 0.07407797 RMS(Int)= 0.02779024 Iteration 2 RMS(Cart)= 0.01945599 RMS(Int)= 0.01354738 Iteration 3 RMS(Cart)= 0.00083612 RMS(Int)= 0.01351622 Iteration 4 RMS(Cart)= 0.00001756 RMS(Int)= 0.01351621 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.01351621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54894 -0.00734 0.00592 -0.02177 -0.02087 2.52807 R2 2.08122 -0.00074 0.01631 -0.01955 -0.00324 2.07797 R3 2.81415 -0.00638 -0.01225 -0.00808 -0.02177 2.79238 R4 2.08289 -0.00161 0.01782 -0.02390 -0.00609 2.07680 R5 2.73726 -0.00174 -0.01765 0.02147 -0.00015 2.73711 R6 2.55719 -0.01130 0.00998 -0.03671 -0.02571 2.53148 R7 2.07801 -0.00068 0.01555 -0.01847 -0.00292 2.07509 R8 2.07447 0.00100 0.01280 -0.01015 0.00265 2.07712 R9 2.78997 -0.00213 -0.02157 0.01962 0.00299 2.79296 R10 2.11460 0.00393 0.01934 -0.00795 0.01139 2.12599 R11 2.11339 0.00277 0.01930 -0.01224 0.00707 2.12046 R12 2.86990 -0.00064 -0.02016 0.01740 0.00116 2.87106 R13 2.22267 -0.01044 0.03629 -0.08775 -0.05147 2.17120 R14 2.09169 0.00431 0.01106 0.00091 0.01197 2.10366 A1 2.10731 0.00119 0.01132 -0.00345 0.00998 2.11729 A2 2.15275 -0.00061 0.00029 -0.00101 -0.00549 2.14726 A3 2.02210 -0.00060 -0.01214 0.00628 -0.00373 2.01837 A4 2.11850 -0.00009 0.01089 -0.00916 0.00465 2.12315 A5 2.10697 0.00075 -0.01265 0.01496 -0.00568 2.10129 A6 2.05184 -0.00072 -0.00089 0.00291 0.00494 2.05678 A7 2.09679 0.00098 -0.00238 0.00724 0.00390 2.10069 A8 2.05829 -0.00078 -0.00448 0.00342 -0.00081 2.05747 A9 2.12585 -0.00023 0.00587 -0.00881 -0.00266 2.12319 A10 2.12851 -0.00010 0.00519 -0.01323 -0.01226 2.11625 A11 2.12363 -0.00017 0.01607 -0.00608 0.01815 2.14179 A12 2.02989 0.00025 -0.02182 0.02060 -0.00548 2.02441 A13 1.89591 -0.00092 -0.00145 -0.01543 -0.01901 1.87691 A14 1.89508 -0.00032 0.00148 -0.00583 -0.00604 1.88905 A15 1.98879 0.00048 0.02969 0.00050 0.03493 2.02372 A16 1.87953 -0.00092 -0.01514 -0.00341 -0.01817 1.86136 A17 1.86373 0.00080 -0.01692 0.03203 0.01370 1.87744 A18 1.93730 0.00077 0.00066 -0.00786 -0.00913 1.92817 A19 2.05930 -0.00181 -0.02512 0.00623 -0.05384 2.00546 A20 1.70886 0.00435 0.12252 0.02297 0.14516 1.85401 A21 2.05851 -0.00156 -0.01859 -0.03517 -0.12565 1.93286 A22 1.78307 0.00300 0.10536 0.01150 0.11718 1.90025 A23 2.03477 -0.00264 -0.02898 -0.03035 -0.12247 1.91230 A24 1.70101 0.00393 0.05860 0.07646 0.15059 1.85160 D1 -0.14906 0.00055 0.01446 0.02208 0.03655 -0.11251 D2 2.87346 -0.00011 -0.02272 0.11019 0.08699 2.96045 D3 3.04338 0.00091 0.03458 -0.02296 0.01158 3.05495 D4 -0.21729 0.00025 -0.00259 0.06515 0.06202 -0.15527 D5 -1.89066 -0.00433 -0.08342 -0.11367 -0.19713 -2.08779 D6 2.35318 -0.00256 -0.06536 -0.09798 -0.16254 2.19064 D7 0.18439 -0.00366 -0.08713 -0.08361 -0.17098 0.01340 D8 1.29949 -0.00404 -0.06438 -0.15643 -0.22117 1.07832 D9 -0.73985 -0.00227 -0.04632 -0.14074 -0.18658 -0.92643 D10 -2.90864 -0.00337 -0.06809 -0.12638 -0.19503 -3.10367 D11 0.01040 0.00087 0.02753 0.01064 0.03775 0.04815 D12 -3.06042 0.00149 0.04862 -0.01795 0.03083 -3.02958 D13 3.03734 0.00027 -0.00791 0.09463 0.08633 3.12367 D14 -0.03347 0.00089 0.01318 0.06604 0.07941 0.04594 D15 -2.98096 0.00120 0.03690 -0.03344 0.00433 -2.97663 D16 0.21403 0.00164 0.05682 -0.06411 -0.00609 0.20795 D17 0.08705 0.00054 0.01476 -0.00317 0.01160 0.09865 D18 -3.00114 0.00097 0.03469 -0.03384 0.00118 -2.99996 D19 -0.23018 -0.00480 -0.15656 0.04115 -0.10270 -0.33288 D20 1.66078 0.00079 0.03375 0.07063 0.10839 1.76917 D21 -2.82764 0.00745 0.16861 0.16345 0.31662 -2.51102 D22 2.96195 -0.00438 -0.13795 0.01306 -0.11236 2.84959 D23 -1.43027 0.00121 0.05236 0.04253 0.09873 -1.33154 D24 0.36449 0.00787 0.18722 0.13536 0.30697 0.67145 D25 0.03420 0.00544 0.16228 0.02922 0.18036 0.21456 D26 -1.81412 -0.00092 -0.03767 -0.00759 -0.04774 -1.86185 D27 2.63900 -0.00632 -0.15873 -0.09313 -0.23557 2.40343 D28 2.12747 0.00513 0.16723 0.03221 0.18800 2.31547 D29 0.27916 -0.00123 -0.03271 -0.00460 -0.04010 0.23906 D30 -1.55091 -0.00663 -0.15377 -0.09013 -0.22793 -1.77884 D31 -2.11173 0.00491 0.13892 0.04268 0.16931 -1.94242 D32 2.32314 -0.00145 -0.06103 0.00587 -0.05879 2.26435 D33 0.49307 -0.00685 -0.18209 -0.07966 -0.24662 0.24645 Item Value Threshold Converged? Maximum Force 0.011296 0.000450 NO RMS Force 0.003578 0.000300 NO Maximum Displacement 0.272586 0.001800 NO RMS Displacement 0.083416 0.001200 NO Predicted change in Energy=-1.247800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673429 -0.259083 -0.211433 2 6 0 -2.170361 0.979542 -0.118900 3 1 0 -2.325428 -1.142441 -0.150358 4 1 0 -3.252955 1.165383 -0.083649 5 6 0 -1.283845 2.116091 0.023429 6 6 0 0.044649 1.944599 0.008582 7 1 0 -1.735769 3.100524 0.203582 8 1 0 0.728509 2.765397 0.267016 9 6 0 -0.230906 -0.538563 -0.367971 10 1 0 -0.096082 -1.091695 -1.338307 11 1 0 0.081176 -1.241692 0.448925 12 6 0 0.681724 0.675623 -0.401581 13 1 0 1.049616 0.834423 -1.478392 14 1 0 1.590975 0.475595 0.208731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337796 0.000000 3 H 1.099616 2.127875 0.000000 4 H 2.130806 1.098994 2.488134 0.000000 5 C 2.418344 1.448417 3.425366 2.189225 0.000000 6 C 2.802929 2.419475 3.895169 3.389672 1.339600 7 H 3.385718 2.188933 4.298340 2.475707 1.098089 8 H 3.891748 3.426610 4.977141 4.305237 2.128498 9 C 1.477663 2.475514 2.190673 3.480956 2.882545 10 H 2.109765 3.174840 2.526614 4.078531 3.681711 11 H 2.116656 3.213367 2.482083 4.146574 3.649526 12 C 2.540979 2.882128 3.522986 3.977768 2.473670 13 H 3.196235 3.498219 4.130689 4.535081 3.056662 14 H 3.372332 3.809063 4.252670 4.901526 3.315141 6 7 8 9 10 6 C 0.000000 7 H 2.131685 0.000000 8 H 1.099164 2.487771 0.000000 9 C 2.526622 3.979227 3.498548 0.000000 10 H 3.324604 4.758224 4.258424 1.125026 0.000000 11 H 3.216782 4.713420 4.063114 1.122098 1.802254 12 C 1.477971 3.477160 2.194622 1.519299 2.146124 13 H 2.110341 3.965176 2.622636 2.181252 2.245480 14 H 2.142231 4.237630 2.447537 2.163412 2.774147 11 12 13 14 11 H 0.000000 12 C 2.181768 0.000000 13 H 2.993774 1.148949 0.000000 14 H 2.299187 1.113208 1.807820 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.179965 1.397884 -0.046591 2 6 0 -1.298482 0.672725 0.066376 3 1 0 -0.217101 2.489128 -0.176826 4 1 0 -2.287745 1.145998 0.138210 5 6 0 -1.242789 -0.773602 0.012088 6 6 0 -0.064843 -1.402235 -0.096510 7 1 0 -2.192869 -1.324073 0.000837 8 1 0 -0.010875 -2.482386 -0.292785 9 6 0 1.171516 0.800456 -0.038348 10 1 0 1.729691 1.236654 0.835641 11 1 0 1.709719 1.136768 -0.963732 12 6 0 1.228905 -0.712350 0.089687 13 1 0 1.587571 -0.982554 1.147247 14 1 0 1.995553 -1.116804 -0.608811 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1656444 5.0436634 2.6533424 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7932541238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995281 0.000627 -0.006310 -0.096831 Ang= 11.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.304177485478E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0015 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 -0.000308853 -0.004152819 -0.000298034 2 6 -0.003429914 0.006444802 0.001254321 3 1 -0.000674866 -0.001202088 -0.003215497 4 1 -0.000646446 0.000925138 0.001003245 5 6 -0.004401587 0.000102184 0.001191781 6 6 0.004754583 0.002708464 -0.001107066 7 1 -0.001346154 0.000558988 0.001502069 8 1 0.001279728 0.001361911 -0.002074979 9 6 0.002582162 -0.003006594 -0.002174261 10 1 0.000057823 -0.002262730 -0.000323065 11 1 0.001701598 0.000074533 0.001587435 12 6 0.000080467 0.001129655 -0.012247692 13 1 -0.003517498 -0.002301992 0.011021871 14 1 0.003868957 -0.000379452 0.003879870 ------------------------------------------------------------------- Cartesian Forces: Max 0.012247692 RMS 0.003459514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011774315 RMS 0.002351603 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.23D-02 DEPred=-1.25D-02 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 9.25D-01 DXNew= 1.4270D+00 2.7749D+00 Trust test= 9.87D-01 RLast= 9.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00773 0.00892 0.01318 0.01481 Eigenvalues --- 0.01596 0.01861 0.03220 0.03380 0.05244 Eigenvalues --- 0.05617 0.09623 0.09825 0.09983 0.12473 Eigenvalues --- 0.15829 0.15954 0.15996 0.16041 0.19839 Eigenvalues --- 0.21761 0.21988 0.27370 0.28011 0.28599 Eigenvalues --- 0.31451 0.35221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37257 0.37305 0.39019 0.51076 Eigenvalues --- 0.58113 RFO step: Lambda=-3.07258236D-03 EMin= 2.76984339D-03 Quartic linear search produced a step of 0.08276. Iteration 1 RMS(Cart)= 0.05429355 RMS(Int)= 0.00179713 Iteration 2 RMS(Cart)= 0.00214251 RMS(Int)= 0.00077132 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00077131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52807 0.00880 -0.00173 0.01670 0.01466 2.54272 R2 2.07797 0.00119 -0.00027 0.00239 0.00212 2.08009 R3 2.79238 0.00487 -0.00180 0.01710 0.01515 2.80753 R4 2.07680 0.00083 -0.00050 0.00130 0.00080 2.07760 R5 2.73711 0.00075 -0.00001 0.00138 0.00117 2.73828 R6 2.53148 0.00624 -0.00213 0.01192 0.00992 2.54140 R7 2.07509 0.00130 -0.00024 0.00274 0.00250 2.07758 R8 2.07712 0.00133 0.00022 0.00292 0.00313 2.08025 R9 2.79296 0.00342 0.00025 0.01333 0.01390 2.80686 R10 2.12599 0.00140 0.00094 0.00272 0.00366 2.12965 R11 2.12046 0.00158 0.00058 0.00337 0.00395 2.12441 R12 2.87106 0.00226 0.00010 0.00964 0.00991 2.88097 R13 2.17120 -0.01177 -0.00426 -0.03220 -0.03646 2.13474 R14 2.10366 0.00536 0.00099 0.01446 0.01545 2.11911 A1 2.11729 0.00027 0.00083 0.00023 0.00186 2.11915 A2 2.14726 0.00049 -0.00045 0.00536 0.00327 2.15054 A3 2.01837 -0.00076 -0.00031 -0.00565 -0.00516 2.01321 A4 2.12315 0.00095 0.00039 0.00379 0.00460 2.12775 A5 2.10129 -0.00013 -0.00047 0.00700 0.00441 2.10570 A6 2.05678 -0.00081 0.00041 -0.00799 -0.00716 2.04963 A7 2.10069 -0.00014 0.00032 0.00612 0.00481 2.10550 A8 2.05747 -0.00081 -0.00007 -0.00788 -0.00774 2.04973 A9 2.12319 0.00097 -0.00022 0.00470 0.00469 2.12789 A10 2.11625 0.00080 -0.00101 0.00314 0.00233 2.11858 A11 2.14179 -0.00047 0.00150 0.00152 0.00212 2.14391 A12 2.02441 -0.00032 -0.00045 -0.00349 -0.00374 2.02067 A13 1.87691 0.00064 -0.00157 0.00637 0.00515 1.88206 A14 1.88905 0.00120 -0.00050 0.00478 0.00445 1.89350 A15 2.02372 -0.00188 0.00289 -0.01070 -0.00900 2.01472 A16 1.86136 -0.00047 -0.00150 -0.00136 -0.00296 1.85840 A17 1.87744 0.00083 0.00113 0.01526 0.01676 1.89420 A18 1.92817 -0.00022 -0.00076 -0.01314 -0.01362 1.91456 A19 2.00546 0.00265 -0.00446 0.01853 0.01125 2.01671 A20 1.85401 -0.00015 0.01201 0.00303 0.01525 1.86926 A21 1.93286 -0.00161 -0.01040 -0.01632 -0.02931 1.90355 A22 1.90025 -0.00176 0.00970 -0.00692 0.00288 1.90313 A23 1.91230 0.00016 -0.01014 0.00128 -0.01135 1.90095 A24 1.85160 0.00053 0.01246 -0.00089 0.01274 1.86434 D1 -0.11251 0.00091 0.00303 0.03811 0.04116 -0.07135 D2 2.96045 0.00115 0.00720 0.08667 0.09404 3.05449 D3 3.05495 0.00106 0.00096 0.04115 0.04225 3.09721 D4 -0.15527 0.00130 0.00513 0.08971 0.09514 -0.06013 D5 -2.08779 -0.00143 -0.01632 -0.11596 -0.13222 -2.22001 D6 2.19064 -0.00180 -0.01345 -0.12002 -0.13366 2.05697 D7 0.01340 -0.00110 -0.01415 -0.09850 -0.11264 -0.09924 D8 1.07832 -0.00129 -0.01831 -0.11315 -0.13127 0.94705 D9 -0.92643 -0.00167 -0.01544 -0.11720 -0.13272 -1.05915 D10 -3.10367 -0.00097 -0.01614 -0.09568 -0.11169 3.06782 D11 0.04815 0.00015 0.00312 0.01714 0.02047 0.06862 D12 -3.02958 -0.00035 0.00255 -0.03413 -0.03124 -3.06082 D13 3.12367 0.00045 0.00714 0.06432 0.07148 -3.08804 D14 0.04594 -0.00005 0.00657 0.01305 0.01977 0.06572 D15 -2.97663 -0.00161 0.00036 -0.07817 -0.07782 -3.05444 D16 0.20795 -0.00208 -0.00050 -0.11205 -0.11254 0.09541 D17 0.09865 -0.00116 0.00096 -0.02540 -0.02421 0.07443 D18 -2.99996 -0.00163 0.00010 -0.05928 -0.05894 -3.05889 D19 -0.33288 0.00155 -0.00850 0.09245 0.08449 -0.24839 D20 1.76917 0.00084 0.00897 0.09718 0.10642 1.87559 D21 -2.51102 0.00058 0.02621 0.08972 0.11499 -2.39603 D22 2.84959 0.00108 -0.00930 0.06008 0.05144 2.90103 D23 -1.33154 0.00037 0.00817 0.06481 0.07337 -1.25817 D24 0.67145 0.00011 0.02541 0.05735 0.08194 0.75339 D25 0.21456 -0.00020 0.01493 0.01013 0.02440 0.23897 D26 -1.86185 -0.00045 -0.00395 -0.00076 -0.00490 -1.86675 D27 2.40343 -0.00019 -0.01950 0.00346 -0.01545 2.38798 D28 2.31547 0.00002 0.01556 0.02280 0.03772 2.35319 D29 0.23906 -0.00023 -0.00332 0.01191 0.00842 0.24747 D30 -1.77884 0.00003 -0.01886 0.01613 -0.00214 -1.78098 D31 -1.94242 -0.00018 0.01401 0.02285 0.03630 -1.90611 D32 2.26435 -0.00043 -0.00487 0.01196 0.00700 2.27136 D33 0.24645 -0.00017 -0.02041 0.01618 -0.00355 0.24290 Item Value Threshold Converged? Maximum Force 0.011774 0.000450 NO RMS Force 0.002352 0.000300 NO Maximum Displacement 0.256363 0.001800 NO RMS Displacement 0.054208 0.001200 NO Predicted change in Energy=-1.984557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680200 -0.259264 -0.249784 2 6 0 -2.174028 0.981030 -0.081517 3 1 0 -2.340042 -1.139559 -0.286020 4 1 0 -3.255333 1.175296 -0.039607 5 6 0 -1.285484 2.115408 0.071408 6 6 0 0.046597 1.961158 -0.030498 7 1 0 -1.742985 3.092360 0.283443 8 1 0 0.736941 2.796430 0.163303 9 6 0 -0.227455 -0.548113 -0.365313 10 1 0 -0.069097 -1.151504 -1.303871 11 1 0 0.074093 -1.208506 0.493027 12 6 0 0.681264 0.674932 -0.416527 13 1 0 1.071932 0.799997 -1.469077 14 1 0 1.571670 0.494039 0.240706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345551 0.000000 3 H 1.100738 2.136885 0.000000 4 H 2.140837 1.099416 2.501405 0.000000 5 C 2.428586 1.449038 3.440153 2.185507 0.000000 6 C 2.821381 2.427845 3.921197 3.394173 1.344849 7 H 3.394357 2.185569 4.311601 2.463066 1.099409 8 H 3.917968 3.439383 5.016146 4.313641 2.135986 9 C 1.485681 2.491579 2.195250 3.499181 2.899050 10 H 2.121991 3.236137 2.488646 4.143002 3.747493 11 H 2.128468 3.190332 2.537660 4.129321 3.615884 12 C 2.545002 2.891128 3.526712 3.986129 2.486191 13 H 3.191072 3.534735 4.099155 4.572686 3.108184 14 H 3.373826 3.790942 4.271718 4.882893 3.289503 6 7 8 9 10 6 C 0.000000 7 H 2.140276 0.000000 8 H 1.100823 2.500407 0.000000 9 C 2.546300 3.996343 3.520718 0.000000 10 H 3.365045 4.830306 4.288179 1.126964 0.000000 11 H 3.212726 4.673666 4.072788 1.124189 1.803495 12 C 1.485327 3.494409 2.200012 1.524543 2.164785 13 H 2.114028 4.031130 2.600505 2.173499 2.266627 14 H 2.133503 4.211892 2.450259 2.165684 2.790277 11 12 13 14 11 H 0.000000 12 C 2.177909 0.000000 13 H 2.979869 1.129657 0.000000 14 H 2.281461 1.121383 1.807402 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.066436 1.414440 -0.009469 2 6 0 -1.248183 0.773456 0.046402 3 1 0 -0.010740 2.513207 -0.044570 4 1 0 -2.200752 1.316613 0.125832 5 6 0 -1.307635 -0.673001 -0.016361 6 6 0 -0.179601 -1.404344 -0.052345 7 1 0 -2.303275 -1.138393 -0.044845 8 1 0 -0.208740 -2.497153 -0.181692 9 6 0 1.240218 0.709343 -0.061834 10 1 0 1.888414 1.122091 0.762502 11 1 0 1.748726 0.972348 -1.029329 12 6 0 1.172794 -0.806347 0.087735 13 1 0 1.558653 -1.093345 1.109924 14 1 0 1.860773 -1.276655 -0.662595 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1311608 5.0022954 2.6275705 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5206334524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999202 0.001256 -0.002826 0.039834 Ang= 4.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.284004780528E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0014 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 0.001366056 0.003746898 0.001310250 2 6 0.002919035 -0.003289385 -0.001267845 3 1 -0.000017009 0.000274719 -0.001610363 4 1 -0.000180268 -0.000280870 0.000994529 5 6 0.002911092 -0.001631049 -0.001424972 6 6 -0.002728484 -0.002256787 0.000717753 7 1 0.000050486 -0.000040130 0.001306666 8 1 -0.000021675 -0.000030604 -0.002039645 9 6 -0.002002623 0.002536674 -0.001721543 10 1 0.000268280 0.000233469 0.001159114 11 1 -0.000186270 0.000570118 0.000559374 12 6 -0.003003570 0.000850966 -0.000626986 13 1 -0.000445579 -0.000517969 0.002127214 14 1 0.001070529 -0.000166050 0.000516454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003746898 RMS 0.001592794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005028777 RMS 0.001130870 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.02D-03 DEPred=-1.98D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 2.4000D+00 1.3464D+00 Trust test= 1.02D+00 RLast= 4.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00653 0.00902 0.01325 0.01478 Eigenvalues --- 0.01596 0.01732 0.03219 0.03397 0.05184 Eigenvalues --- 0.05591 0.09703 0.09823 0.09847 0.12409 Eigenvalues --- 0.15811 0.15998 0.16006 0.16087 0.20233 Eigenvalues --- 0.21858 0.21995 0.27774 0.28524 0.29206 Eigenvalues --- 0.31173 0.35542 0.36216 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37484 0.38465 0.51546 Eigenvalues --- 0.67207 RFO step: Lambda=-9.20667660D-04 EMin= 2.79533702D-03 Quartic linear search produced a step of 0.32546. Iteration 1 RMS(Cart)= 0.04486785 RMS(Int)= 0.00116751 Iteration 2 RMS(Cart)= 0.00140389 RMS(Int)= 0.00041181 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00041181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54272 -0.00503 0.00477 -0.01335 -0.00866 2.53406 R2 2.08009 -0.00016 0.00069 -0.00018 0.00051 2.08061 R3 2.80753 -0.00336 0.00493 -0.01673 -0.01187 2.79566 R4 2.07760 0.00017 0.00026 0.00108 0.00134 2.07894 R5 2.73828 -0.00135 0.00038 -0.00614 -0.00577 2.73251 R6 2.54140 -0.00382 0.00323 -0.00884 -0.00555 2.53585 R7 2.07758 0.00020 0.00081 0.00100 0.00181 2.07940 R8 2.08025 -0.00040 0.00102 -0.00121 -0.00019 2.08007 R9 2.80686 -0.00330 0.00452 -0.01485 -0.01025 2.79661 R10 2.12965 -0.00105 0.00119 -0.00342 -0.00223 2.12742 R11 2.12441 0.00004 0.00129 0.00035 0.00163 2.12604 R12 2.88097 -0.00300 0.00323 -0.01442 -0.01117 2.86980 R13 2.13474 -0.00219 -0.01187 -0.00506 -0.01693 2.11782 R14 2.11911 0.00118 0.00503 0.00331 0.00834 2.12744 A1 2.11915 -0.00003 0.00061 0.00074 0.00199 2.12114 A2 2.15054 0.00007 0.00107 -0.00099 -0.00122 2.14932 A3 2.01321 -0.00004 -0.00168 0.00033 -0.00071 2.01250 A4 2.12775 -0.00021 0.00150 -0.00124 0.00071 2.12846 A5 2.10570 0.00003 0.00144 -0.00144 -0.00140 2.10430 A6 2.04963 0.00017 -0.00233 0.00267 0.00079 2.05042 A7 2.10550 -0.00009 0.00157 -0.00021 0.00010 2.10560 A8 2.04973 0.00011 -0.00252 0.00115 -0.00101 2.04872 A9 2.12789 -0.00002 0.00153 -0.00093 0.00096 2.12884 A10 2.11858 0.00037 0.00076 0.00178 0.00296 2.12153 A11 2.14391 0.00012 0.00069 0.00325 0.00287 2.14678 A12 2.02067 -0.00048 -0.00122 -0.00518 -0.00597 2.01470 A13 1.88206 0.00030 0.00168 0.00838 0.01046 1.89252 A14 1.89350 -0.00035 0.00145 -0.00814 -0.00646 1.88704 A15 2.01472 0.00030 -0.00293 0.00452 0.00029 2.01501 A16 1.85840 0.00013 -0.00096 0.00092 -0.00014 1.85827 A17 1.89420 -0.00039 0.00546 0.00033 0.00607 1.90027 A18 1.91456 0.00000 -0.00443 -0.00594 -0.01005 1.90451 A19 2.01671 -0.00032 0.00366 -0.00329 -0.00075 2.01596 A20 1.86926 0.00046 0.00496 0.00586 0.01105 1.88031 A21 1.90355 -0.00006 -0.00954 0.00025 -0.00891 1.89464 A22 1.90313 -0.00047 0.00094 -0.00172 -0.00060 1.90253 A23 1.90095 0.00060 -0.00370 0.00116 -0.00230 1.89865 A24 1.86434 -0.00021 0.00415 -0.00223 0.00186 1.86621 D1 -0.07135 0.00085 0.01340 0.04481 0.05816 -0.01320 D2 3.05449 0.00059 0.03061 0.04442 0.07502 3.12951 D3 3.09721 0.00078 0.01375 0.04111 0.05483 -3.13114 D4 -0.06013 0.00053 0.03096 0.04072 0.07170 0.01157 D5 -2.22001 -0.00037 -0.04303 -0.05825 -0.10124 -2.32125 D6 2.05697 -0.00051 -0.04350 -0.05951 -0.10316 1.95381 D7 -0.09924 -0.00045 -0.03666 -0.04847 -0.08513 -0.18437 D8 0.94705 -0.00044 -0.04272 -0.06175 -0.10441 0.84264 D9 -1.05915 -0.00058 -0.04319 -0.06301 -0.10634 -1.16549 D10 3.06782 -0.00051 -0.03635 -0.05197 -0.08830 2.97952 D11 0.06862 0.00003 0.00666 0.00340 0.01006 0.07867 D12 -3.06082 0.00030 -0.01017 0.00188 -0.00821 -3.06903 D13 -3.08804 -0.00022 0.02326 0.00300 0.02618 -3.06185 D14 0.06572 0.00005 0.00644 0.00148 0.00792 0.07363 D15 -3.05444 -0.00079 -0.02533 -0.06051 -0.08586 -3.14031 D16 0.09541 -0.00060 -0.03663 -0.03676 -0.07338 0.02203 D17 0.07443 -0.00107 -0.00788 -0.05890 -0.06675 0.00768 D18 -3.05889 -0.00088 -0.01918 -0.03515 -0.05428 -3.11317 D19 -0.24839 0.00072 0.02750 0.02640 0.05391 -0.19448 D20 1.87559 0.00024 0.03464 0.02644 0.06102 1.93661 D21 -2.39603 0.00021 0.03742 0.02704 0.06448 -2.33156 D22 2.90103 0.00090 0.01674 0.04889 0.06565 2.96669 D23 -1.25817 0.00042 0.02388 0.04892 0.07275 -1.18541 D24 0.75339 0.00039 0.02667 0.04952 0.07622 0.82961 D25 0.23897 -0.00014 0.00794 0.01501 0.02280 0.26177 D26 -1.86675 -0.00016 -0.00159 0.01093 0.00936 -1.85739 D27 2.38798 0.00002 -0.00503 0.01390 0.00873 2.39671 D28 2.35319 0.00016 0.01227 0.02922 0.04132 2.39451 D29 0.24747 0.00014 0.00274 0.02514 0.02788 0.27535 D30 -1.78098 0.00032 -0.00070 0.02810 0.02725 -1.75373 D31 -1.90611 0.00010 0.01182 0.02725 0.03904 -1.86707 D32 2.27136 0.00008 0.00228 0.02317 0.02559 2.29695 D33 0.24290 0.00026 -0.00116 0.02614 0.02497 0.26787 Item Value Threshold Converged? Maximum Force 0.005029 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.213326 0.001800 NO RMS Displacement 0.044873 0.001200 NO Predicted change in Energy=-5.892590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679288 -0.251628 -0.282840 2 6 0 -2.170137 0.976553 -0.061846 3 1 0 -2.341028 -1.123895 -0.398907 4 1 0 -3.251529 1.168740 0.000896 5 6 0 -1.281229 2.105171 0.102260 6 6 0 0.043817 1.960350 -0.052705 7 1 0 -1.736186 3.075786 0.350722 8 1 0 0.734242 2.808814 0.069842 9 6 0 -0.230710 -0.542144 -0.359334 10 1 0 -0.043472 -1.182504 -1.266124 11 1 0 0.048817 -1.165461 0.534581 12 6 0 0.676487 0.674177 -0.420945 13 1 0 1.078604 0.777243 -1.461928 14 1 0 1.559486 0.502502 0.256002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340969 0.000000 3 H 1.101009 2.134173 0.000000 4 H 2.137731 1.100128 2.499006 0.000000 5 C 2.421003 1.445983 3.435289 2.183863 0.000000 6 C 2.813343 2.422712 3.914066 3.389516 1.341914 7 H 3.387672 2.182958 4.308723 2.460785 1.100369 8 H 3.913543 3.436559 5.014301 4.310564 2.135015 9 C 1.479402 2.481192 2.189393 3.490306 2.885296 10 H 2.123505 3.261060 2.456474 4.174365 3.770057 11 H 2.118871 3.141289 2.566025 4.077449 3.557099 12 C 2.534929 2.885074 3.512684 3.981438 2.480754 13 H 3.170930 3.543201 4.054408 4.587285 3.127122 14 H 3.368786 3.773041 4.276457 4.863622 3.265248 6 7 8 9 10 6 C 0.000000 7 H 2.139009 0.000000 8 H 1.100725 2.500637 0.000000 9 C 2.536112 3.982468 3.513437 0.000000 10 H 3.370095 4.859270 4.280218 1.125783 0.000000 11 H 3.180507 4.605237 4.059636 1.125053 1.803149 12 C 1.479904 3.490586 2.191092 1.518630 2.163316 13 H 2.111028 4.061040 2.567526 2.161203 2.266717 14 H 2.125529 4.182369 2.456574 2.162112 2.779494 11 12 13 14 11 H 0.000000 12 C 2.165933 0.000000 13 H 2.969951 1.120700 0.000000 14 H 2.267560 1.125795 1.804997 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.110683 1.406723 0.020406 2 6 0 -1.269650 0.732352 0.035152 3 1 0 -0.083939 2.506636 0.061609 4 1 0 -2.240763 1.245058 0.101134 5 6 0 -1.281014 -0.711892 -0.034841 6 6 0 -0.132704 -1.406168 -0.025001 7 1 0 -2.261551 -1.208226 -0.089726 8 1 0 -0.123785 -2.505540 -0.078827 9 6 0 1.208813 0.745371 -0.080464 10 1 0 1.890487 1.190537 0.697055 11 1 0 1.654172 1.003825 -1.080764 12 6 0 1.196365 -0.764342 0.083395 13 1 0 1.621010 -1.026073 1.086959 14 1 0 1.877604 -1.218488 -0.689315 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1605389 5.0334538 2.6432027 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7313297577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.000841 -0.002264 -0.016192 Ang= 1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.278831449607E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0014 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 -0.001818093 -0.002141502 0.000139445 2 6 -0.002312657 0.000066186 0.000000318 3 1 -0.000267111 0.000090790 -0.000138004 4 1 0.000021654 -0.000105241 0.000132207 5 6 0.000227103 0.002773702 -0.000118140 6 6 -0.000211147 0.001852282 0.000836045 7 1 0.000323616 -0.000144927 0.000336665 8 1 -0.000072133 0.000247283 -0.000144454 9 6 0.001122107 -0.002146861 -0.000942463 10 1 0.000325782 0.000093108 0.000525189 11 1 -0.000418150 -0.000456692 0.000561921 12 6 0.001326593 -0.000692129 0.002567956 13 1 0.001815229 0.000570168 -0.002875366 14 1 -0.000062791 -0.000006167 -0.000881319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875366 RMS 0.001144335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003374596 RMS 0.000870709 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -5.17D-04 DEPred=-5.89D-04 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 2.4000D+00 1.0847D+00 Trust test= 8.78D-01 RLast= 3.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00617 0.00903 0.01326 0.01482 Eigenvalues --- 0.01596 0.01650 0.03161 0.03414 0.05179 Eigenvalues --- 0.05596 0.09700 0.09826 0.09959 0.12350 Eigenvalues --- 0.15860 0.15998 0.16008 0.16084 0.20172 Eigenvalues --- 0.21858 0.22006 0.27764 0.28648 0.29778 Eigenvalues --- 0.34033 0.36153 0.37055 0.37230 0.37230 Eigenvalues --- 0.37248 0.37434 0.37690 0.39586 0.51760 Eigenvalues --- 0.72569 RFO step: Lambda=-1.57010914D-04 EMin= 2.72793684D-03 Quartic linear search produced a step of -0.08399. Iteration 1 RMS(Cart)= 0.01037513 RMS(Int)= 0.00006666 Iteration 2 RMS(Cart)= 0.00007088 RMS(Int)= 0.00001733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53406 0.00238 0.00073 0.00119 0.00192 2.53598 R2 2.08061 0.00010 -0.00004 -0.00011 -0.00016 2.08045 R3 2.79566 0.00279 0.00100 0.00526 0.00626 2.80192 R4 2.07894 -0.00003 -0.00011 -0.00022 -0.00033 2.07861 R5 2.73251 0.00280 0.00048 0.00779 0.00828 2.74079 R6 2.53585 0.00107 0.00047 -0.00042 0.00005 2.53590 R7 2.07940 -0.00019 -0.00015 -0.00052 -0.00068 2.07872 R8 2.08007 0.00013 0.00002 -0.00017 -0.00016 2.07991 R9 2.79661 0.00286 0.00086 0.00560 0.00646 2.80307 R10 2.12742 -0.00042 0.00019 -0.00210 -0.00191 2.12551 R11 2.12604 0.00060 -0.00014 0.00127 0.00113 2.12717 R12 2.86980 0.00290 0.00094 0.00619 0.00712 2.87691 R13 2.11782 0.00337 0.00142 0.00601 0.00743 2.12524 R14 2.12744 -0.00058 -0.00070 -0.00051 -0.00121 2.12624 A1 2.12114 -0.00011 -0.00017 -0.00061 -0.00080 2.12034 A2 2.14932 -0.00029 0.00010 -0.00189 -0.00174 2.14758 A3 2.01250 0.00040 0.00006 0.00252 0.00256 2.01506 A4 2.12846 -0.00015 -0.00006 -0.00128 -0.00136 2.12710 A5 2.10430 0.00015 0.00012 0.00092 0.00110 2.10540 A6 2.05042 0.00001 -0.00007 0.00035 0.00026 2.05069 A7 2.10560 -0.00001 -0.00001 -0.00030 -0.00026 2.10534 A8 2.04872 0.00025 0.00008 0.00165 0.00169 2.05041 A9 2.12884 -0.00024 -0.00008 -0.00131 -0.00142 2.12742 A10 2.12153 -0.00036 -0.00025 -0.00060 -0.00088 2.12066 A11 2.14678 0.00036 -0.00024 0.00027 0.00007 2.14685 A12 2.01470 0.00000 0.00050 0.00021 0.00068 2.01538 A13 1.89252 0.00026 -0.00088 0.00614 0.00525 1.89777 A14 1.88704 -0.00045 0.00054 -0.00692 -0.00638 1.88066 A15 2.01501 0.00005 -0.00002 -0.00118 -0.00117 2.01384 A16 1.85827 -0.00009 0.00001 -0.00044 -0.00042 1.85785 A17 1.90027 -0.00020 -0.00051 0.00143 0.00091 1.90119 A18 1.90451 0.00041 0.00084 0.00100 0.00182 1.90633 A19 2.01596 -0.00025 0.00006 -0.00128 -0.00119 2.01477 A20 1.88031 -0.00001 -0.00093 0.00071 -0.00023 1.88008 A21 1.89464 0.00014 0.00075 0.00164 0.00237 1.89701 A22 1.90253 0.00042 0.00005 0.00396 0.00400 1.90653 A23 1.89865 0.00012 0.00019 0.00126 0.00145 1.90010 A24 1.86621 -0.00044 -0.00016 -0.00686 -0.00701 1.85919 D1 -0.01320 0.00016 -0.00488 0.01579 0.01091 -0.00229 D2 3.12951 0.00012 -0.00630 0.01557 0.00928 3.13879 D3 -3.13114 0.00012 -0.00461 0.01502 0.01042 -3.12072 D4 0.01157 0.00008 -0.00602 0.01480 0.00879 0.02036 D5 -2.32125 -0.00002 0.00850 -0.02977 -0.02126 -2.34252 D6 1.95381 0.00018 0.00866 -0.02882 -0.02014 1.93367 D7 -0.18437 -0.00004 0.00715 -0.02396 -0.01680 -0.20117 D8 0.84264 -0.00006 0.00877 -0.03046 -0.02169 0.82095 D9 -1.16549 0.00014 0.00893 -0.02951 -0.02056 -1.18605 D10 2.97952 -0.00008 0.00742 -0.02465 -0.01723 2.96229 D11 0.07867 -0.00007 -0.00084 0.00326 0.00242 0.08109 D12 -3.06903 0.00017 0.00069 0.01130 0.01200 -3.05703 D13 -3.06185 -0.00011 -0.00220 0.00305 0.00086 -3.06099 D14 0.07363 0.00013 -0.00066 0.01109 0.01043 0.08407 D15 -3.14031 0.00007 0.00721 -0.01795 -0.01073 3.13215 D16 0.02203 0.00006 0.00616 -0.01028 -0.00412 0.01790 D17 0.00768 -0.00019 0.00561 -0.02637 -0.02075 -0.01307 D18 -3.11317 -0.00020 0.00456 -0.01871 -0.01414 -3.12731 D19 -0.19448 -0.00001 -0.00453 0.00009 -0.00444 -0.19891 D20 1.93661 0.00036 -0.00512 0.00490 -0.00022 1.93639 D21 -2.33156 -0.00009 -0.00542 -0.00194 -0.00735 -2.33891 D22 2.96669 -0.00001 -0.00551 0.00733 0.00182 2.96851 D23 -1.18541 0.00036 -0.00611 0.01214 0.00604 -1.17938 D24 0.82961 -0.00010 -0.00640 0.00530 -0.00109 0.82851 D25 0.26177 -0.00001 -0.00192 0.01594 0.01404 0.27581 D26 -1.85739 -0.00015 -0.00079 0.01286 0.01208 -1.84532 D27 2.39671 0.00008 -0.00073 0.01817 0.01744 2.41415 D28 2.39451 0.00021 -0.00347 0.02428 0.02081 2.41533 D29 0.27535 0.00007 -0.00234 0.02120 0.01886 0.29421 D30 -1.75373 0.00030 -0.00229 0.02650 0.02422 -1.72951 D31 -1.86707 0.00022 -0.00328 0.02508 0.02181 -1.84526 D32 2.29695 0.00009 -0.00215 0.02201 0.01986 2.31680 D33 0.26787 0.00032 -0.00210 0.02731 0.02522 0.29309 Item Value Threshold Converged? Maximum Force 0.003375 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.035352 0.001800 NO RMS Displacement 0.010374 0.001200 NO Predicted change in Energy=-8.366394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682528 -0.253169 -0.289561 2 6 0 -2.172348 0.975622 -0.063567 3 1 0 -2.346228 -1.122158 -0.417614 4 1 0 -3.253580 1.167070 0.001080 5 6 0 -1.280708 2.106924 0.105824 6 6 0 0.044097 1.962891 -0.052132 7 1 0 -1.732769 3.074504 0.369364 8 1 0 0.733040 2.813310 0.064308 9 6 0 -0.230367 -0.545132 -0.356054 10 1 0 -0.033613 -1.197238 -1.251126 11 1 0 0.038485 -1.157294 0.549521 12 6 0 0.678100 0.674586 -0.424354 13 1 0 1.079105 0.779846 -1.469778 14 1 0 1.567190 0.503942 0.243761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341985 0.000000 3 H 1.100926 2.134541 0.000000 4 H 2.137698 1.099951 2.497830 0.000000 5 C 2.426484 1.450365 3.440391 2.187811 0.000000 6 C 2.819314 2.426409 3.919791 3.392762 1.341941 7 H 3.392655 2.187685 4.313657 2.467144 1.100011 8 H 3.919629 3.440164 5.020165 4.313611 2.134452 9 C 1.482712 2.483854 2.193996 3.492706 2.889628 10 H 2.129506 3.271973 2.459383 4.186425 3.783391 11 H 2.117401 3.132570 2.573605 4.067081 3.548557 12 C 2.539974 2.888918 3.517798 3.985177 2.483870 13 H 3.175949 3.547916 4.056794 4.591897 3.132471 14 H 3.379100 3.781676 4.289110 4.872212 3.270948 6 7 8 9 10 6 C 0.000000 7 H 2.137896 0.000000 8 H 1.100642 2.498299 0.000000 9 C 2.541236 3.985625 3.519090 0.000000 10 H 3.380834 4.874515 4.289828 1.124770 0.000000 11 H 3.177668 4.591069 4.059993 1.125652 1.802533 12 C 1.483319 3.493119 2.194527 1.522397 2.166521 13 H 2.116732 4.068726 2.570634 2.170407 2.279213 14 H 2.129764 4.184888 2.461949 2.165998 2.773314 11 12 13 14 11 H 0.000000 12 C 2.171020 0.000000 13 H 2.985460 1.124631 0.000000 14 H 2.278187 1.125157 1.802933 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.111734 1.410048 0.025267 2 6 0 -1.270755 0.733688 0.036732 3 1 0 -0.086998 2.509440 0.077837 4 1 0 -2.241808 1.246344 0.101018 5 6 0 -1.281832 -0.714766 -0.036858 6 6 0 -0.133340 -1.408749 -0.024208 7 1 0 -2.260594 -1.212028 -0.105997 8 1 0 -0.125251 -2.508387 -0.070510 9 6 0 1.210005 0.747505 -0.086442 10 1 0 1.904662 1.196341 0.675861 11 1 0 1.637412 1.002256 -1.096153 12 6 0 1.198492 -0.765060 0.085908 13 1 0 1.622655 -1.026336 1.094182 14 1 0 1.884915 -1.223626 -0.678630 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1384548 5.0222241 2.6351950 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6162543355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 -0.000393 -0.000224 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.278093535436E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0014 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 0.000489250 -0.000203272 -0.000241836 2 6 0.000789756 0.001388991 0.000329328 3 1 0.000066949 0.000054784 0.000074043 4 1 0.000124092 0.000161454 -0.000059102 5 6 -0.001260668 -0.001119714 0.000191540 6 6 0.000304895 -0.000960712 -0.000371103 7 1 -0.000087970 -0.000139941 -0.000199203 8 1 0.000090036 -0.000029748 0.000158880 9 6 0.000212688 0.000697152 -0.000137982 10 1 0.000151794 0.000301556 0.000211363 11 1 -0.000058907 0.000034972 0.000234340 12 6 -0.000584008 -0.000185811 0.000895662 13 1 0.000174008 0.000086128 -0.000714518 14 1 -0.000411915 -0.000085840 -0.000371414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388991 RMS 0.000488017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001824408 RMS 0.000315377 Search for a local minimum. Step number 7 out of a maximum of 81 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 5 6 7 DE= -7.38D-05 DEPred=-8.37D-05 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 2.4000D+00 2.6529D-01 Trust test= 8.82D-01 RLast= 8.84D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00654 0.00904 0.01327 0.01482 Eigenvalues --- 0.01594 0.01776 0.03167 0.03420 0.05155 Eigenvalues --- 0.05594 0.09685 0.09727 0.10016 0.12305 Eigenvalues --- 0.15891 0.15987 0.16006 0.16186 0.19915 Eigenvalues --- 0.21845 0.21986 0.27838 0.28982 0.29819 Eigenvalues --- 0.34844 0.35626 0.36953 0.37226 0.37230 Eigenvalues --- 0.37238 0.37373 0.38343 0.45634 0.52427 Eigenvalues --- 0.74151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.19411897D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90215 0.09785 Iteration 1 RMS(Cart)= 0.00943925 RMS(Int)= 0.00004468 Iteration 2 RMS(Cart)= 0.00005388 RMS(Int)= 0.00001128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53598 0.00018 -0.00019 0.00124 0.00105 2.53704 R2 2.08045 -0.00009 0.00002 -0.00012 -0.00010 2.08035 R3 2.80192 -0.00037 -0.00061 0.00094 0.00032 2.80224 R4 2.07861 -0.00010 0.00003 -0.00018 -0.00014 2.07846 R5 2.74079 -0.00182 -0.00081 -0.00267 -0.00348 2.73732 R6 2.53590 0.00028 0.00000 0.00077 0.00077 2.53667 R7 2.07872 -0.00013 0.00007 -0.00039 -0.00032 2.07839 R8 2.07991 0.00005 0.00002 0.00020 0.00021 2.08013 R9 2.80307 -0.00078 -0.00063 -0.00034 -0.00098 2.80209 R10 2.12551 -0.00032 0.00019 -0.00119 -0.00100 2.12451 R11 2.12717 0.00016 -0.00011 0.00086 0.00075 2.12793 R12 2.87691 -0.00118 -0.00070 -0.00181 -0.00252 2.87440 R13 2.12524 0.00073 -0.00073 0.00398 0.00325 2.12850 R14 2.12624 -0.00053 0.00012 -0.00158 -0.00146 2.12478 A1 2.12034 0.00000 0.00008 0.00016 0.00026 2.12059 A2 2.14758 0.00001 0.00017 -0.00115 -0.00102 2.14656 A3 2.01506 -0.00002 -0.00025 0.00094 0.00071 2.01577 A4 2.12710 0.00023 0.00013 0.00101 0.00115 2.12825 A5 2.10540 -0.00010 -0.00011 -0.00055 -0.00068 2.10472 A6 2.05069 -0.00013 -0.00003 -0.00045 -0.00047 2.05022 A7 2.10534 -0.00004 0.00003 -0.00046 -0.00045 2.10490 A8 2.05041 -0.00012 -0.00017 -0.00006 -0.00022 2.05019 A9 2.12742 0.00017 0.00014 0.00053 0.00068 2.12810 A10 2.12066 -0.00004 0.00009 -0.00019 -0.00009 2.12057 A11 2.14685 0.00020 -0.00001 0.00060 0.00057 2.14742 A12 2.01538 -0.00016 -0.00007 -0.00040 -0.00045 2.01492 A13 1.89777 0.00012 -0.00051 0.00286 0.00236 1.90013 A14 1.88066 -0.00005 0.00062 -0.00188 -0.00124 1.87941 A15 2.01384 0.00006 0.00011 -0.00094 -0.00087 2.01296 A16 1.85785 0.00009 0.00004 0.00094 0.00098 1.85882 A17 1.90119 -0.00023 -0.00009 -0.00169 -0.00177 1.89942 A18 1.90633 0.00002 -0.00018 0.00088 0.00072 1.90705 A19 2.01477 -0.00015 0.00012 -0.00246 -0.00238 2.01239 A20 1.88008 0.00007 0.00002 0.00043 0.00046 1.88054 A21 1.89701 0.00013 -0.00023 0.00278 0.00256 1.89958 A22 1.90653 0.00007 -0.00039 0.00112 0.00074 1.90727 A23 1.90010 -0.00011 -0.00014 -0.00009 -0.00022 1.89989 A24 1.85919 0.00001 0.00069 -0.00177 -0.00109 1.85810 D1 -0.00229 -0.00007 -0.00107 -0.00054 -0.00161 -0.00389 D2 3.13879 -0.00004 -0.00091 0.00134 0.00043 3.13922 D3 -3.12072 -0.00004 -0.00102 0.00204 0.00101 -3.11971 D4 0.02036 -0.00002 -0.00086 0.00392 0.00305 0.02340 D5 -2.34252 0.00008 0.00208 -0.01782 -0.01573 -2.35825 D6 1.93367 -0.00006 0.00197 -0.01940 -0.01744 1.91624 D7 -0.20117 -0.00009 0.00164 -0.01847 -0.01683 -0.21800 D8 0.82095 0.00010 0.00212 -0.01538 -0.01325 0.80770 D9 -1.18605 -0.00004 0.00201 -0.01696 -0.01496 -1.20100 D10 2.96229 -0.00007 0.00169 -0.01603 -0.01435 2.94794 D11 0.08109 0.00004 -0.00024 0.00826 0.00802 0.08911 D12 -3.05703 -0.00006 -0.00117 0.00447 0.00329 -3.05374 D13 -3.06099 0.00006 -0.00008 0.01006 0.00997 -3.05103 D14 0.08407 -0.00003 -0.00102 0.00626 0.00524 0.08931 D15 3.13215 0.00003 0.00105 -0.00381 -0.00276 3.12939 D16 0.01790 -0.00001 0.00040 -0.00441 -0.00400 0.01390 D17 -0.01307 0.00013 0.00203 0.00016 0.00219 -0.01088 D18 -3.12731 0.00009 0.00138 -0.00044 0.00094 -3.12638 D19 -0.19891 -0.00008 0.00043 -0.01035 -0.00991 -0.20883 D20 1.93639 -0.00004 0.00002 -0.01024 -0.01022 1.92617 D21 -2.33891 0.00007 0.00072 -0.01067 -0.00995 -2.34885 D22 2.96851 -0.00012 -0.00018 -0.01092 -0.01110 2.95741 D23 -1.17938 -0.00008 -0.00059 -0.01081 -0.01140 -1.19078 D24 0.82851 0.00003 0.00011 -0.01124 -0.01113 0.81738 D25 0.27581 0.00008 -0.00137 0.02053 0.01915 0.29496 D26 -1.84532 0.00004 -0.00118 0.02083 0.01965 -1.82567 D27 2.41415 0.00006 -0.00171 0.02238 0.02066 2.43482 D28 2.41533 0.00009 -0.00204 0.02230 0.02025 2.43558 D29 0.29421 0.00006 -0.00185 0.02260 0.02075 0.31496 D30 -1.72951 0.00007 -0.00237 0.02414 0.02176 -1.70774 D31 -1.84526 0.00009 -0.00213 0.02297 0.02084 -1.82442 D32 2.31680 0.00005 -0.00194 0.02327 0.02134 2.33814 D33 0.29309 0.00007 -0.00247 0.02482 0.02235 0.31544 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.030310 0.001800 NO RMS Displacement 0.009445 0.001200 NO Predicted change in Energy=-1.693566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682123 -0.252222 -0.294283 2 6 0 -2.172242 0.976628 -0.065957 3 1 0 -2.345652 -1.120228 -0.429247 4 1 0 -3.253358 1.170266 -0.007506 5 6 0 -1.280876 2.104522 0.111665 6 6 0 0.043936 1.960551 -0.049713 7 1 0 -1.732611 3.070808 0.379753 8 1 0 0.733636 2.809981 0.070470 9 6 0 -0.229412 -0.544408 -0.350835 10 1 0 -0.025744 -1.205550 -1.237021 11 1 0 0.034432 -1.145526 0.564060 12 6 0 0.677087 0.674514 -0.429100 13 1 0 1.067293 0.780883 -1.480335 14 1 0 1.573508 0.503484 0.227722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342543 0.000000 3 H 1.100873 2.135148 0.000000 4 H 2.138806 1.099875 2.499632 0.000000 5 C 2.424878 1.448526 3.438800 2.185800 0.000000 6 C 2.816994 2.424833 3.917317 3.390941 1.342348 7 H 3.391077 2.185755 4.312202 2.464691 1.099839 8 H 3.917400 3.438593 5.017796 4.311713 2.134860 9 C 1.482883 2.483807 2.194581 3.493169 2.887268 10 H 2.131005 3.277307 2.457997 4.192100 3.788256 11 H 2.116910 3.125679 2.579166 4.061914 3.535182 12 C 2.538284 2.888221 3.515401 3.983956 2.484143 13 H 3.167541 3.540250 4.045640 4.581361 3.130556 14 H 3.382708 3.786919 4.292768 4.878377 3.274797 6 7 8 9 10 6 C 0.000000 7 H 2.138512 0.000000 8 H 1.100755 2.499213 0.000000 9 C 2.537757 3.982858 3.515236 0.000000 10 H 3.382122 4.880020 4.290767 1.124240 0.000000 11 H 3.166152 4.575357 4.047042 1.126050 1.803086 12 C 1.482803 3.493295 2.193852 1.521064 2.163642 13 H 2.117913 4.067327 2.575570 2.171085 2.280318 14 H 2.130635 4.188638 2.459683 2.164099 2.761137 11 12 13 14 11 H 0.000000 12 C 2.170695 0.000000 13 H 2.992892 1.126352 0.000000 14 H 2.280594 1.124383 1.802959 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.128975 1.407734 0.028149 2 6 0 -1.280075 0.716884 0.039033 3 1 0 -0.117298 2.507025 0.085958 4 1 0 -2.257620 1.216046 0.109499 5 6 0 -1.272594 -0.729413 -0.040938 6 6 0 -0.114945 -1.408734 -0.024488 7 1 0 -2.244813 -1.238505 -0.113476 8 1 0 -0.092529 -2.508190 -0.073016 9 6 0 1.199824 0.760801 -0.093145 10 1 0 1.898528 1.221822 0.657314 11 1 0 1.611433 1.012994 -1.110478 12 6 0 1.207945 -0.749007 0.091382 13 1 0 1.627677 -0.997312 1.106685 14 1 0 1.907547 -1.203466 -0.662449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1470402 5.0211675 2.6385906 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6428910104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000388 -0.000118 -0.006256 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.277858545163E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0014 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 0.000142658 0.000055255 -0.000146216 2 6 0.000116109 -0.000348145 0.000041003 3 1 0.000083020 0.000080236 0.000054033 4 1 0.000013000 -0.000025340 -0.000029846 5 6 0.000096434 -0.000011641 -0.000105002 6 6 0.000309613 -0.000184478 0.000077574 7 1 0.000003200 0.000042568 -0.000062594 8 1 -0.000005932 -0.000010668 0.000143642 9 6 -0.000232987 0.000068300 0.000081590 10 1 0.000004867 -0.000032056 0.000048821 11 1 -0.000064361 0.000090125 0.000059114 12 6 -0.000157490 0.000227662 -0.000253028 13 1 -0.000237435 0.000060792 0.000157213 14 1 -0.000070695 -0.000012612 -0.000066304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348145 RMS 0.000129264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423532 RMS 0.000099153 Search for a local minimum. Step number 8 out of a maximum of 81 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 5 6 7 8 DE= -2.35D-05 DEPred=-1.69D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 2.4000D+00 2.3837D-01 Trust test= 1.39D+00 RLast= 7.95D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00687 0.00900 0.01332 0.01491 Eigenvalues --- 0.01604 0.01756 0.03251 0.03431 0.05164 Eigenvalues --- 0.05618 0.09680 0.09744 0.10058 0.12392 Eigenvalues --- 0.15893 0.16002 0.16008 0.16278 0.21060 Eigenvalues --- 0.21929 0.22091 0.28026 0.29696 0.31276 Eigenvalues --- 0.34896 0.36879 0.37083 0.37230 0.37236 Eigenvalues --- 0.37353 0.37710 0.40833 0.51957 0.53450 Eigenvalues --- 0.74574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.42119349D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68273 -0.60344 -0.07930 Iteration 1 RMS(Cart)= 0.02576376 RMS(Int)= 0.00034598 Iteration 2 RMS(Cart)= 0.00040832 RMS(Int)= 0.00009952 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53704 -0.00031 0.00087 0.00015 0.00106 2.53809 R2 2.08035 -0.00012 -0.00008 -0.00068 -0.00076 2.07958 R3 2.80224 -0.00042 0.00072 -0.00100 -0.00034 2.80191 R4 2.07846 -0.00002 -0.00013 -0.00027 -0.00040 2.07806 R5 2.73732 0.00011 -0.00172 0.00159 -0.00003 2.73729 R6 2.53667 -0.00008 0.00053 0.00033 0.00092 2.53759 R7 2.07839 0.00002 -0.00028 -0.00022 -0.00050 2.07790 R8 2.08013 0.00000 0.00013 -0.00002 0.00012 2.08024 R9 2.80209 -0.00037 -0.00015 -0.00127 -0.00145 2.80064 R10 2.12451 -0.00002 -0.00084 -0.00108 -0.00192 2.12259 R11 2.12793 -0.00002 0.00060 0.00025 0.00085 2.12878 R12 2.87440 -0.00006 -0.00115 -0.00062 -0.00187 2.87253 R13 2.12850 -0.00022 0.00281 0.00075 0.00356 2.13206 R14 2.12478 -0.00009 -0.00109 -0.00129 -0.00238 2.12240 A1 2.12059 0.00004 0.00011 0.00077 0.00100 2.12159 A2 2.14656 -0.00005 -0.00083 -0.00228 -0.00336 2.14320 A3 2.01577 0.00001 0.00069 0.00141 0.00221 2.01798 A4 2.12825 -0.00005 0.00067 0.00000 0.00072 2.12897 A5 2.10472 0.00005 -0.00038 -0.00029 -0.00077 2.10395 A6 2.05022 0.00001 -0.00030 0.00029 0.00005 2.05026 A7 2.10490 0.00000 -0.00033 -0.00067 -0.00109 2.10381 A8 2.05019 0.00002 -0.00002 0.00069 0.00071 2.05091 A9 2.12810 -0.00002 0.00035 -0.00002 0.00037 2.12846 A10 2.12057 0.00006 -0.00013 0.00066 0.00064 2.12121 A11 2.14742 -0.00018 0.00039 -0.00222 -0.00204 2.14538 A12 2.01492 0.00012 -0.00026 0.00148 0.00133 2.01625 A13 1.90013 -0.00005 0.00203 0.00224 0.00440 1.90453 A14 1.87941 0.00000 -0.00136 -0.00159 -0.00282 1.87660 A15 2.01296 0.00002 -0.00069 -0.00262 -0.00373 2.00924 A16 1.85882 0.00002 0.00063 0.00131 0.00190 1.86072 A17 1.89942 0.00003 -0.00114 0.00040 -0.00059 1.89882 A18 1.90705 -0.00003 0.00064 0.00054 0.00127 1.90832 A19 2.01239 0.00014 -0.00172 -0.00219 -0.00431 2.00809 A20 1.88054 -0.00007 0.00029 -0.00041 0.00001 1.88055 A21 1.89958 -0.00006 0.00194 0.00160 0.00365 1.90323 A22 1.90727 0.00000 0.00082 0.00129 0.00220 1.90947 A23 1.89989 -0.00009 -0.00003 -0.00008 0.00002 1.89991 A24 1.85810 0.00007 -0.00130 -0.00005 -0.00140 1.85670 D1 -0.00389 -0.00003 -0.00023 -0.00087 -0.00110 -0.00500 D2 3.13922 -0.00003 0.00103 -0.00154 -0.00050 3.13872 D3 -3.11971 -0.00002 0.00152 0.00399 0.00549 -3.11422 D4 0.02340 -0.00002 0.00278 0.00332 0.00609 0.02949 D5 -2.35825 -0.00002 -0.01243 -0.02977 -0.04214 -2.40039 D6 1.91624 -0.00002 -0.01350 -0.03162 -0.04513 1.87110 D7 -0.21800 0.00000 -0.01282 -0.02934 -0.04213 -0.26014 D8 0.80770 0.00000 -0.01077 -0.02517 -0.03590 0.77180 D9 -1.20100 0.00000 -0.01184 -0.02702 -0.03889 -1.23990 D10 2.94794 0.00002 -0.01116 -0.02474 -0.03590 2.91205 D11 0.08911 -0.00001 0.00567 0.01108 0.01672 0.10584 D12 -3.05374 0.00000 0.00320 0.01162 0.01481 -3.03893 D13 -3.05103 -0.00001 0.00687 0.01044 0.01730 -3.03373 D14 0.08931 0.00000 0.00440 0.01098 0.01539 0.10469 D15 3.12939 0.00006 -0.00273 -0.00030 -0.00301 3.12638 D16 0.01390 0.00008 -0.00306 0.00340 0.00035 0.01424 D17 -0.01088 0.00005 -0.00015 -0.00086 -0.00101 -0.01189 D18 -3.12638 0.00007 -0.00048 0.00284 0.00234 -3.12403 D19 -0.20883 -0.00010 -0.00712 -0.02945 -0.03653 -0.24536 D20 1.92617 -0.00005 -0.00700 -0.02958 -0.03658 1.88958 D21 -2.34885 -0.00003 -0.00737 -0.02904 -0.03635 -2.38521 D22 2.95741 -0.00008 -0.00743 -0.02594 -0.03335 2.92406 D23 -1.19078 -0.00004 -0.00731 -0.02607 -0.03341 -1.22419 D24 0.81738 -0.00002 -0.00769 -0.02553 -0.03318 0.78421 D25 0.29496 0.00009 0.01419 0.04049 0.05467 0.34963 D26 -1.82567 0.00008 0.01437 0.04157 0.05598 -1.76969 D27 2.43482 0.00005 0.01549 0.04097 0.05644 2.49125 D28 2.43558 0.00006 0.01548 0.04190 0.05735 2.49293 D29 0.31496 0.00005 0.01566 0.04298 0.05866 0.37362 D30 -1.70774 0.00002 0.01678 0.04239 0.05911 -1.64863 D31 -1.82442 0.00009 0.01595 0.04399 0.05998 -1.76445 D32 2.33814 0.00008 0.01614 0.04507 0.06129 2.39943 D33 0.31544 0.00005 0.01726 0.04447 0.06174 0.37718 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.085185 0.001800 NO RMS Displacement 0.025802 0.001200 NO Predicted change in Energy=-2.173753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681226 -0.251550 -0.307136 2 6 0 -2.171521 0.977285 -0.075841 3 1 0 -2.343917 -1.117080 -0.457899 4 1 0 -3.252496 1.174211 -0.031434 5 6 0 -1.278944 2.100634 0.123088 6 6 0 0.046122 1.956523 -0.040109 7 1 0 -1.729084 3.062989 0.406480 8 1 0 0.737993 2.802334 0.092991 9 6 0 -0.227925 -0.543824 -0.337244 10 1 0 -0.008655 -1.231410 -1.197931 11 1 0 0.023028 -1.113190 0.601822 12 6 0 0.673496 0.675587 -0.442641 13 1 0 1.030417 0.786997 -1.507117 14 1 0 1.590585 0.504198 0.182644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343102 0.000000 3 H 1.100468 2.135896 0.000000 4 H 2.139555 1.099663 2.501480 0.000000 5 C 2.424808 1.448509 3.438807 2.185645 0.000000 6 C 2.816136 2.424484 3.915848 3.390128 1.342833 7 H 3.390827 2.185988 4.312557 2.465772 1.099575 8 H 3.916495 3.438689 5.016319 4.311643 2.135726 9 C 1.482705 2.481868 2.195587 3.491875 2.882655 10 H 2.133339 3.288679 2.452380 4.203598 3.802794 11 H 2.114973 3.105698 2.593348 4.045031 3.500426 12 C 2.534298 2.884387 3.509796 3.978836 2.482505 13 H 3.141902 3.512431 4.014038 4.546529 3.117107 14 H 3.393492 3.800535 4.303387 4.893892 3.284258 6 7 8 9 10 6 C 0.000000 7 H 2.138940 0.000000 8 H 1.100817 2.500538 0.000000 9 C 2.532810 3.976896 3.509255 0.000000 10 H 3.392119 4.896517 4.300587 1.123225 0.000000 11 H 3.136200 4.533048 4.012656 1.126500 1.803910 12 C 1.482035 3.491860 2.194109 1.520076 2.161581 13 H 2.118665 4.056703 2.589873 2.173273 2.291121 14 H 2.131721 4.197346 2.452831 2.162317 2.734208 11 12 13 14 11 H 0.000000 12 C 2.171114 0.000000 13 H 3.012171 1.128235 0.000000 14 H 2.291045 1.123124 1.802514 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.138263 1.406472 0.034290 2 6 0 -1.284511 0.706544 0.046111 3 1 0 -0.133363 2.504792 0.102845 4 1 0 -2.265396 1.196681 0.129118 5 6 0 -1.265613 -0.738719 -0.048932 6 6 0 -0.102064 -1.408737 -0.028222 7 1 0 -2.232811 -1.254754 -0.134387 8 1 0 -0.069329 -2.507594 -0.085129 9 6 0 1.191650 0.767180 -0.110797 10 1 0 1.910710 1.246896 0.606461 11 1 0 1.567924 0.998553 -1.147082 12 6 0 1.211930 -0.736941 0.107935 13 1 0 1.606944 -0.960213 1.140905 14 1 0 1.936554 -1.199156 -0.615034 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1506497 5.0265918 2.6453410 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6833673427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001206 -0.000155 -0.003914 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.277524286087E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0014 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 -0.000385224 0.000723722 0.000054636 2 6 0.000182702 -0.000927551 -0.000046768 3 1 -0.000021217 -0.000021805 -0.000008947 4 1 -0.000094669 -0.000050661 -0.000051205 5 6 0.000681497 -0.000003930 -0.000329577 6 6 -0.000181571 0.000718449 0.000358708 7 1 -0.000052399 0.000144043 -0.000004981 8 1 -0.000113983 -0.000045786 0.000162504 9 6 -0.000241340 -0.000292434 0.000394584 10 1 0.000010770 -0.000375116 -0.000250859 11 1 0.000100859 0.000124849 -0.000138403 12 6 0.000402375 0.000216629 -0.001586699 13 1 -0.000730025 -0.000103083 0.001066316 14 1 0.000442225 -0.000107325 0.000380691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586699 RMS 0.000442108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001247182 RMS 0.000237483 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.34D-05 DEPred=-2.17D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 2.4000D+00 6.6381D-01 Trust test= 1.54D+00 RLast= 2.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00681 0.00898 0.01345 0.01495 Eigenvalues --- 0.01615 0.01755 0.03272 0.03462 0.05263 Eigenvalues --- 0.05653 0.09647 0.09881 0.10143 0.12402 Eigenvalues --- 0.15890 0.16002 0.16024 0.16280 0.21231 Eigenvalues --- 0.21864 0.22148 0.28043 0.30192 0.32109 Eigenvalues --- 0.35518 0.36905 0.37230 0.37230 0.37312 Eigenvalues --- 0.37366 0.38275 0.42260 0.52008 0.68512 Eigenvalues --- 0.85046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.62188978D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90321 -0.94635 0.06825 -0.02511 Iteration 1 RMS(Cart)= 0.04007181 RMS(Int)= 0.00085945 Iteration 2 RMS(Cart)= 0.00099091 RMS(Int)= 0.00029600 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00029600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53809 -0.00071 0.00096 -0.00043 0.00067 2.53876 R2 2.07958 0.00003 -0.00069 0.00001 -0.00068 2.07890 R3 2.80191 0.00006 -0.00016 0.00216 0.00188 2.80379 R4 2.07806 0.00008 -0.00036 0.00001 -0.00035 2.07771 R5 2.73729 0.00046 0.00033 -0.00116 -0.00055 2.73673 R6 2.53759 -0.00041 0.00080 -0.00021 0.00073 2.53832 R7 2.07790 0.00015 -0.00045 -0.00002 -0.00047 2.07742 R8 2.08024 -0.00009 0.00009 -0.00031 -0.00022 2.08002 R9 2.80064 0.00042 -0.00111 0.00241 0.00118 2.80182 R10 2.12259 0.00042 -0.00174 0.00019 -0.00155 2.12104 R11 2.12878 -0.00016 0.00076 0.00008 0.00085 2.12962 R12 2.87253 0.00046 -0.00140 0.00007 -0.00162 2.87091 R13 2.13206 -0.00125 0.00326 -0.00069 0.00257 2.13463 R14 2.12240 0.00059 -0.00212 0.00057 -0.00155 2.12085 A1 2.12159 -0.00002 0.00087 0.00022 0.00142 2.12301 A2 2.14320 0.00003 -0.00304 -0.00158 -0.00530 2.13790 A3 2.01798 -0.00001 0.00203 0.00139 0.00375 2.02173 A4 2.12897 -0.00017 0.00057 0.00021 0.00092 2.12990 A5 2.10395 0.00018 -0.00064 0.00000 -0.00094 2.10301 A6 2.05026 -0.00001 0.00007 -0.00021 0.00001 2.05027 A7 2.10381 0.00015 -0.00097 -0.00003 -0.00128 2.10253 A8 2.05091 -0.00006 0.00070 -0.00034 0.00050 2.05141 A9 2.12846 -0.00009 0.00027 0.00037 0.00078 2.12925 A10 2.12121 0.00006 0.00056 0.00018 0.00107 2.12228 A11 2.14538 -0.00034 -0.00187 -0.00207 -0.00462 2.14075 A12 2.01625 0.00027 0.00124 0.00181 0.00338 2.01963 A13 1.90453 -0.00006 0.00401 0.00252 0.00691 1.91144 A14 1.87660 0.00019 -0.00265 0.00082 -0.00146 1.87514 A15 2.00924 -0.00016 -0.00336 -0.00353 -0.00811 2.00112 A16 1.86072 -0.00005 0.00166 0.00050 0.00201 1.86273 A17 1.89882 0.00019 -0.00044 0.00007 0.00005 1.89888 A18 1.90832 -0.00011 0.00116 -0.00011 0.00130 1.90962 A19 2.00809 0.00013 -0.00382 -0.00348 -0.00850 1.99958 A20 1.88055 -0.00008 -0.00001 -0.00025 0.00011 1.88066 A21 1.90323 -0.00002 0.00325 0.00307 0.00669 1.90992 A22 1.90947 -0.00009 0.00205 -0.00046 0.00186 1.91132 A23 1.89991 -0.00009 0.00007 -0.00010 0.00039 1.90030 A24 1.85670 0.00015 -0.00140 0.00161 0.00005 1.85676 D1 -0.00500 -0.00002 -0.00065 0.00002 -0.00062 -0.00562 D2 3.13872 -0.00001 -0.00024 0.00033 0.00016 3.13887 D3 -3.11422 -0.00004 0.00517 -0.00118 0.00395 -3.11027 D4 0.02949 -0.00003 0.00559 -0.00086 0.00473 0.03422 D5 -2.40039 -0.00003 -0.03791 -0.02178 -0.05951 -2.45990 D6 1.87110 -0.00003 -0.04052 -0.02410 -0.06465 1.80645 D7 -0.26014 0.00007 -0.03775 -0.02223 -0.05987 -0.32001 D8 0.77180 -0.00004 -0.03240 -0.02289 -0.05516 0.71663 D9 -1.23990 -0.00005 -0.03500 -0.02521 -0.06030 -1.30020 D10 2.91205 0.00005 -0.03224 -0.02334 -0.05552 2.85652 D11 0.10584 -0.00002 0.01482 0.00996 0.02471 0.13055 D12 -3.03893 0.00001 0.01354 0.01244 0.02595 -3.01298 D13 -3.03373 -0.00001 0.01522 0.01027 0.02545 -3.00828 D14 0.10469 0.00002 0.01393 0.01275 0.02669 0.13138 D15 3.12638 0.00006 -0.00287 0.00289 0.00010 3.12648 D16 0.01424 0.00011 0.00038 0.00640 0.00679 0.02103 D17 -0.01189 0.00003 -0.00153 0.00031 -0.00120 -0.01309 D18 -3.12403 0.00008 0.00172 0.00381 0.00550 -3.11853 D19 -0.24536 -0.00009 -0.03268 -0.02917 -0.06173 -0.30709 D20 1.88958 -0.00019 -0.03261 -0.03230 -0.06495 1.82463 D21 -2.38521 -0.00006 -0.03259 -0.02896 -0.06137 -2.44657 D22 2.92406 -0.00005 -0.02960 -0.02584 -0.05537 2.86868 D23 -1.22419 -0.00014 -0.02953 -0.02897 -0.05860 -1.28279 D24 0.78421 -0.00001 -0.02951 -0.02563 -0.05501 0.72920 D25 0.34963 0.00003 0.04890 0.03518 0.08402 0.43365 D26 -1.76969 0.00011 0.05002 0.03829 0.08839 -1.68130 D27 2.49125 0.00003 0.05052 0.03667 0.08708 2.57833 D28 2.49293 -0.00001 0.05144 0.03605 0.08738 2.58031 D29 0.37362 0.00007 0.05256 0.03915 0.09174 0.46536 D30 -1.64863 -0.00001 0.05306 0.03754 0.09044 -1.55819 D31 -1.76445 -0.00003 0.05382 0.03663 0.09053 -1.67392 D32 2.39943 0.00005 0.05493 0.03974 0.09489 2.49432 D33 0.37718 -0.00003 0.05544 0.03812 0.09359 0.47077 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.136935 0.001800 NO RMS Displacement 0.040187 0.001200 NO Predicted change in Energy=-2.290909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679378 -0.250473 -0.324206 2 6 0 -2.169475 0.978717 -0.092331 3 1 0 -2.340825 -1.111918 -0.499245 4 1 0 -3.249900 1.181478 -0.071881 5 6 0 -1.275805 2.094723 0.138349 6 6 0 0.049813 1.950407 -0.023344 7 1 0 -1.724613 3.050271 0.444970 8 1 0 0.744646 2.789590 0.133253 9 6 0 -0.224882 -0.543271 -0.315673 10 1 0 0.016208 -1.269747 -1.136591 11 1 0 0.009277 -1.062986 0.656478 12 6 0 0.668094 0.676840 -0.463844 13 1 0 0.967787 0.795782 -1.546445 14 1 0 1.616928 0.504291 0.110182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343454 0.000000 3 H 1.100108 2.136748 0.000000 4 H 2.140255 1.099476 2.503742 0.000000 5 C 2.424206 1.448216 3.438509 2.185238 0.000000 6 C 2.815048 2.423671 3.914009 3.388468 1.343219 7 H 3.389483 2.185849 4.312202 2.466987 1.099326 8 H 3.914990 3.438351 5.014175 4.310975 2.136607 9 C 1.483699 2.479470 2.198699 3.490692 2.875690 10 H 2.138668 3.305039 2.446779 4.220139 3.822883 11 H 2.115059 3.078348 2.619364 4.023725 3.448336 12 C 2.527851 2.877664 3.500643 3.969757 2.480276 13 H 3.097741 3.462706 3.960160 4.484639 3.091842 14 H 3.409398 3.821379 4.318257 4.917087 3.301238 6 7 8 9 10 6 C 0.000000 7 H 2.139535 0.000000 8 H 1.100702 2.502471 0.000000 9 C 2.525736 3.967533 3.499926 0.000000 10 H 3.407321 4.918775 4.315245 1.122407 0.000000 11 H 3.089391 4.468780 3.956877 1.126947 1.804963 12 C 1.482660 3.490582 2.196838 1.519221 2.160265 13 H 2.120300 4.037013 2.616572 2.174931 2.310821 14 H 2.136569 4.214260 2.446221 2.161250 2.695173 11 12 13 14 11 H 0.000000 12 C 2.171671 0.000000 13 H 3.037536 1.129597 0.000000 14 H 2.310700 1.122303 1.802987 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.141172 1.405465 0.040956 2 6 0 -1.284922 0.700883 0.057344 3 1 0 -0.137771 2.502280 0.125949 4 1 0 -2.266633 1.184925 0.161253 5 6 0 -1.260703 -0.742393 -0.059693 6 6 0 -0.094329 -1.408149 -0.035679 7 1 0 -2.224778 -1.259976 -0.165450 8 1 0 -0.055137 -2.505705 -0.109027 9 6 0 1.185994 0.766643 -0.137647 10 1 0 1.936636 1.268869 0.528764 11 1 0 1.513676 0.959664 -1.198485 12 6 0 1.211887 -0.727712 0.134872 13 1 0 1.560768 -0.912193 1.193284 14 1 0 1.972711 -1.206283 -0.537200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1556639 5.0324699 2.6564342 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7383099380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002022 -0.000010 -0.001871 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.277313549662E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0014 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 -0.000164500 0.000661167 -0.000047741 2 6 -0.000154154 -0.001502503 -0.000227382 3 1 0.000009973 -0.000085953 0.000036076 4 1 -0.000208971 -0.000095241 -0.000037165 5 6 0.001313953 0.000306626 -0.000183894 6 6 -0.000006463 0.000945828 0.000199805 7 1 -0.000080374 0.000273288 0.000026911 8 1 -0.000147713 -0.000148395 0.000123635 9 6 -0.000741361 -0.000420704 0.000670718 10 1 -0.000135740 -0.000496707 -0.000383709 11 1 0.000172356 0.000173360 -0.000394425 12 6 0.000539449 0.000628951 -0.002210855 13 1 -0.000957707 -0.000212503 0.001833178 14 1 0.000561252 -0.000027215 0.000594847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210855 RMS 0.000657618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002033376 RMS 0.000374122 Search for a local minimum. Step number 10 out of a maximum of 81 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 8 9 10 DE= -2.11D-05 DEPred=-2.29D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 2.4000D+00 1.0312D+00 Trust test= 9.20D-01 RLast= 3.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00668 0.00896 0.01349 0.01500 Eigenvalues --- 0.01613 0.01755 0.03274 0.03531 0.05299 Eigenvalues --- 0.05701 0.09571 0.09834 0.10067 0.12316 Eigenvalues --- 0.15895 0.16001 0.16022 0.16281 0.21076 Eigenvalues --- 0.21740 0.22118 0.28010 0.30144 0.32027 Eigenvalues --- 0.35501 0.36906 0.37230 0.37230 0.37303 Eigenvalues --- 0.37386 0.38248 0.42336 0.51936 0.70995 Eigenvalues --- 0.89823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.11918261D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14176 -0.62748 -0.53115 0.81777 0.19911 Iteration 1 RMS(Cart)= 0.01758520 RMS(Int)= 0.00035280 Iteration 2 RMS(Cart)= 0.00019031 RMS(Int)= 0.00031678 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53876 -0.00075 -0.00187 0.00056 -0.00143 2.53733 R2 2.07890 0.00006 0.00041 0.00008 0.00049 2.07939 R3 2.80379 -0.00030 -0.00114 0.00002 -0.00096 2.80282 R4 2.07771 0.00019 0.00036 0.00018 0.00054 2.07825 R5 2.73673 0.00128 0.00182 0.00020 0.00173 2.73846 R6 2.53832 -0.00049 -0.00113 0.00024 -0.00108 2.53724 R7 2.07742 0.00028 0.00064 0.00011 0.00075 2.07818 R8 2.08002 -0.00019 -0.00027 -0.00029 -0.00056 2.07946 R9 2.80182 0.00024 0.00058 0.00012 0.00080 2.80262 R10 2.12104 0.00057 0.00211 0.00002 0.00213 2.12318 R11 2.12962 -0.00038 -0.00128 -0.00024 -0.00153 2.12810 R12 2.87091 0.00085 0.00182 0.00075 0.00287 2.87378 R13 2.13463 -0.00203 -0.00615 0.00010 -0.00605 2.12858 R14 2.12085 0.00078 0.00266 -0.00018 0.00248 2.12333 A1 2.12301 0.00007 -0.00038 0.00027 -0.00050 2.12251 A2 2.13790 -0.00002 0.00226 -0.00044 0.00263 2.14053 A3 2.02173 -0.00005 -0.00177 0.00010 -0.00206 2.01967 A4 2.12990 -0.00022 -0.00112 0.00021 -0.00108 2.12882 A5 2.10301 0.00016 0.00071 -0.00001 0.00105 2.10406 A6 2.05027 0.00006 0.00040 -0.00020 0.00003 2.05030 A7 2.10253 0.00017 0.00085 0.00025 0.00138 2.10391 A8 2.05141 -0.00004 -0.00039 -0.00039 -0.00091 2.05049 A9 2.12925 -0.00013 -0.00047 0.00014 -0.00047 2.12878 A10 2.12228 0.00020 0.00011 0.00034 0.00012 2.12240 A11 2.14075 -0.00052 -0.00025 -0.00032 0.00010 2.14086 A12 2.01963 0.00032 0.00016 0.00005 -0.00012 2.01951 A13 1.91144 -0.00022 -0.00460 -0.00024 -0.00528 1.90616 A14 1.87514 0.00026 0.00370 0.00044 0.00374 1.87888 A15 2.00112 -0.00009 0.00178 0.00004 0.00318 2.00430 A16 1.86273 -0.00006 -0.00155 0.00020 -0.00118 1.86155 A17 1.89888 0.00032 0.00191 -0.00051 0.00096 1.89984 A18 1.90962 -0.00021 -0.00153 0.00010 -0.00172 1.90790 A19 1.99958 0.00032 0.00354 -0.00019 0.00460 2.00418 A20 1.88066 -0.00014 -0.00041 -0.00073 -0.00152 1.87914 A21 1.90992 -0.00015 -0.00390 0.00065 -0.00365 1.90626 A22 1.91132 -0.00022 -0.00235 -0.00059 -0.00321 1.90811 A23 1.90030 -0.00005 -0.00003 0.00013 -0.00033 1.89997 A24 1.85676 0.00024 0.00319 0.00080 0.00415 1.86091 D1 -0.00562 -0.00002 -0.00009 -0.00200 -0.00210 -0.00772 D2 3.13887 -0.00001 -0.00202 -0.00274 -0.00478 3.13409 D3 -3.11027 -0.00002 -0.00521 0.00039 -0.00477 -3.11503 D4 0.03422 -0.00001 -0.00714 -0.00034 -0.00745 0.02677 D5 -2.45990 -0.00005 0.03227 -0.00042 0.03167 -2.42823 D6 1.80645 -0.00001 0.03450 -0.00077 0.03378 1.84023 D7 -0.32001 0.00013 0.03244 -0.00125 0.03112 -0.28889 D8 0.71663 -0.00006 0.02741 0.00184 0.02913 0.74576 D9 -1.30020 -0.00001 0.02965 0.00149 0.03124 -1.26896 D10 2.85652 0.00013 0.02759 0.00101 0.02858 2.88510 D11 0.13055 -0.00002 -0.01326 0.00165 -0.01154 0.11901 D12 -3.01298 -0.00001 -0.00925 -0.00029 -0.00953 -3.02251 D13 -3.00828 -0.00001 -0.01510 0.00095 -0.01410 -3.02237 D14 0.13138 0.00000 -0.01109 -0.00099 -0.01209 0.11929 D15 3.12648 0.00005 0.00642 0.00171 0.00805 3.13452 D16 0.02103 0.00007 0.00569 -0.00118 0.00448 0.02552 D17 -0.01309 0.00004 0.00223 0.00374 0.00595 -0.00714 D18 -3.11853 0.00005 0.00150 0.00086 0.00239 -3.11615 D19 -0.30709 0.00000 0.01996 -0.00042 0.01942 -0.28767 D20 1.82463 -0.00017 0.01900 -0.00184 0.01722 1.84184 D21 -2.44657 -0.00005 0.02054 -0.00095 0.01940 -2.42717 D22 2.86868 0.00002 0.01927 -0.00315 0.01605 2.88473 D23 -1.28279 -0.00016 0.01832 -0.00457 0.01385 -1.26894 D24 0.72920 -0.00003 0.01985 -0.00368 0.01603 0.74522 D25 0.43365 0.00002 -0.03691 0.00168 -0.03516 0.39849 D26 -1.68130 0.00015 -0.03705 0.00319 -0.03394 -1.71524 D27 2.57833 0.00001 -0.03955 0.00249 -0.03695 2.54138 D28 2.58031 -0.00009 -0.04021 0.00099 -0.03908 2.54123 D29 0.46536 0.00004 -0.04034 0.00251 -0.03786 0.42750 D30 -1.55819 -0.00010 -0.04285 0.00180 -0.04087 -1.59906 D31 -1.67392 -0.00010 -0.04183 0.00100 -0.04090 -1.71482 D32 2.49432 0.00003 -0.04197 0.00251 -0.03969 2.45463 D33 0.47077 -0.00011 -0.04447 0.00181 -0.04270 0.42807 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.056573 0.001800 NO RMS Displacement 0.017579 0.001200 NO Predicted change in Energy=-1.093247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680152 -0.251422 -0.314781 2 6 0 -2.169712 0.978084 -0.087886 3 1 0 -2.342453 -1.115501 -0.474567 4 1 0 -3.250719 1.178192 -0.058603 5 6 0 -1.276329 2.098307 0.128798 6 6 0 0.049310 1.954156 -0.028068 7 1 0 -1.726959 3.057297 0.423188 8 1 0 0.742930 2.794512 0.125502 9 6 0 -0.226209 -0.544334 -0.324879 10 1 0 0.002240 -1.253759 -1.165630 11 1 0 0.019508 -1.086717 0.630963 12 6 0 0.670565 0.676940 -0.455023 13 1 0 0.987980 0.793565 -1.529460 14 1 0 1.607873 0.504384 0.140119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342697 0.000000 3 H 1.100367 2.135991 0.000000 4 H 2.139183 1.099762 2.501800 0.000000 5 C 2.425090 1.449133 3.439366 2.186309 0.000000 6 C 2.817414 2.424945 3.916975 3.390169 1.342649 7 H 3.390340 2.186402 4.312429 2.466779 1.099725 8 H 3.917000 3.439249 5.016760 4.312264 2.135912 9 C 1.483189 2.480146 2.197073 3.490797 2.879605 10 H 2.135197 3.295456 2.448320 4.209708 3.814004 11 H 2.116836 3.093999 2.608042 4.037289 3.475017 12 C 2.531283 2.879696 3.505924 3.973018 2.480227 13 H 3.112294 3.476091 3.981095 4.503103 3.095040 14 H 3.404304 3.813992 4.313577 4.909117 3.295352 6 7 8 9 10 6 C 0.000000 7 H 2.139085 0.000000 8 H 1.100405 2.501605 0.000000 9 C 2.531099 3.972858 3.505705 0.000000 10 H 3.403965 4.909141 4.313252 1.123536 0.000000 11 H 3.111610 4.501796 3.980297 1.126140 1.804425 12 C 1.483081 3.490770 2.196898 1.520739 2.163150 13 H 2.117133 4.038343 2.608207 2.171461 2.301215 14 H 2.135239 4.209347 2.448066 2.163305 2.715530 11 12 13 14 11 H 0.000000 12 C 2.171111 0.000000 13 H 3.023380 1.126397 0.000000 14 H 2.301181 1.123618 1.804270 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.120898 1.408186 0.035415 2 6 0 -1.274262 0.720972 0.053344 3 1 0 -0.102434 2.505981 0.108306 4 1 0 -2.248911 1.221449 0.148523 5 6 0 -1.272424 -0.724218 -0.053467 6 6 0 -0.117295 -1.408349 -0.034839 7 1 0 -2.245640 -1.227309 -0.149094 8 1 0 -0.095982 -2.506104 -0.108121 9 6 0 1.199257 0.751507 -0.125249 10 1 0 1.939938 1.236038 0.566817 11 1 0 1.556358 0.954666 -1.173770 12 6 0 1.201253 -0.748496 0.125022 13 1 0 1.560011 -0.951046 1.173372 14 1 0 1.942869 -1.231278 -0.567397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1478136 5.0326388 2.6506683 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7070301763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000761 0.000323 0.007637 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.277177839143E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0014 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 0.000092314 0.000103671 -0.000021952 2 6 -0.000036256 -0.000116231 0.000042207 3 1 0.000008131 -0.000020598 -0.000029278 4 1 -0.000021810 -0.000001677 -0.000018954 5 6 0.000061457 0.000019487 -0.000096978 6 6 0.000049262 -0.000055916 0.000152684 7 1 -0.000022046 0.000032458 0.000016903 8 1 0.000015752 0.000000628 -0.000018828 9 6 -0.000056249 0.000077730 0.000145515 10 1 0.000045259 -0.000055879 -0.000009556 11 1 -0.000018788 0.000009744 -0.000023621 12 6 -0.000032573 0.000034224 -0.000294778 13 1 -0.000093199 -0.000002610 0.000163621 14 1 0.000008747 -0.000025031 -0.000006985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294778 RMS 0.000076437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182607 RMS 0.000034775 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.36D-05 DEPred=-1.09D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.4000D+00 4.4468D-01 Trust test= 1.24D+00 RLast= 1.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00634 0.00897 0.01345 0.01492 Eigenvalues --- 0.01602 0.01772 0.03175 0.03503 0.05094 Eigenvalues --- 0.05625 0.09603 0.09674 0.09963 0.12253 Eigenvalues --- 0.15920 0.15980 0.16014 0.16281 0.20138 Eigenvalues --- 0.21790 0.21950 0.27861 0.29445 0.32614 Eigenvalues --- 0.33748 0.35872 0.36909 0.37232 0.37238 Eigenvalues --- 0.37339 0.37462 0.38637 0.48175 0.52442 Eigenvalues --- 0.75655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.98684637D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21844 0.33756 -0.35617 -0.38397 0.18414 Iteration 1 RMS(Cart)= 0.02283880 RMS(Int)= 0.00029105 Iteration 2 RMS(Cart)= 0.00032195 RMS(Int)= 0.00012803 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53733 -0.00006 0.00007 0.00015 0.00030 2.53763 R2 2.07939 0.00002 -0.00041 0.00017 -0.00024 2.07915 R3 2.80282 -0.00009 0.00071 -0.00041 0.00027 2.80309 R4 2.07825 0.00002 -0.00013 0.00015 0.00002 2.07827 R5 2.73846 0.00006 0.00070 0.00016 0.00098 2.73945 R6 2.53724 0.00001 0.00021 0.00013 0.00039 2.53762 R7 2.07818 0.00004 -0.00014 0.00019 0.00005 2.07823 R8 2.07946 0.00001 -0.00026 -0.00004 -0.00030 2.07916 R9 2.80262 -0.00004 0.00072 -0.00019 0.00047 2.80308 R10 2.12318 0.00005 -0.00059 0.00019 -0.00041 2.12277 R11 2.12810 -0.00003 0.00017 -0.00016 0.00001 2.12810 R12 2.87378 -0.00007 -0.00018 -0.00026 -0.00056 2.87322 R13 2.12858 -0.00018 0.00022 -0.00077 -0.00055 2.12803 R14 2.12333 0.00001 -0.00053 0.00013 -0.00039 2.12294 A1 2.12251 0.00000 0.00083 0.00026 0.00122 2.12373 A2 2.14053 0.00004 -0.00286 0.00002 -0.00309 2.13744 A3 2.01967 -0.00004 0.00195 -0.00028 0.00179 2.02146 A4 2.12882 0.00001 0.00021 0.00024 0.00050 2.12932 A5 2.10406 -0.00003 -0.00032 -0.00035 -0.00077 2.10329 A6 2.05030 0.00003 0.00011 0.00011 0.00027 2.05057 A7 2.10391 -0.00001 -0.00055 -0.00002 -0.00071 2.10321 A8 2.05049 0.00000 0.00026 -0.00019 0.00014 2.05063 A9 2.12878 0.00001 0.00028 0.00021 0.00056 2.12934 A10 2.12240 0.00003 0.00077 0.00035 0.00127 2.12366 A11 2.14086 -0.00003 -0.00306 -0.00003 -0.00342 2.13744 A12 2.01951 0.00000 0.00220 -0.00035 0.00200 2.02151 A13 1.90616 0.00001 0.00313 -0.00008 0.00319 1.90935 A14 1.87888 0.00001 -0.00033 0.00050 0.00033 1.87921 A15 2.00430 -0.00001 -0.00440 -0.00017 -0.00507 1.99922 A16 1.86155 -0.00001 0.00106 -0.00025 0.00073 1.86228 A17 1.89984 -0.00001 0.00045 -0.00033 0.00030 1.90014 A18 1.90790 0.00002 0.00047 0.00034 0.00091 1.90881 A19 2.00418 0.00003 -0.00414 -0.00024 -0.00494 1.99924 A20 1.87914 0.00000 -0.00035 0.00024 0.00006 1.87920 A21 1.90626 -0.00001 0.00318 -0.00017 0.00317 1.90943 A22 1.90811 0.00000 0.00063 -0.00002 0.00072 1.90883 A23 1.89997 -0.00003 0.00019 -0.00023 0.00015 1.90011 A24 1.86091 0.00002 0.00086 0.00048 0.00127 1.86218 D1 -0.00772 0.00000 -0.00073 -0.00007 -0.00077 -0.00849 D2 3.13409 0.00001 -0.00114 0.00126 0.00017 3.13426 D3 -3.11503 -0.00001 0.00207 0.00001 0.00207 -3.11297 D4 0.02677 0.00001 0.00166 0.00134 0.00301 0.02979 D5 -2.42823 0.00000 -0.03169 -0.00208 -0.03369 -2.46192 D6 1.84023 0.00000 -0.03438 -0.00201 -0.03639 1.80384 D7 -0.28889 -0.00002 -0.03181 -0.00271 -0.03444 -0.32333 D8 0.74576 -0.00001 -0.02904 -0.00202 -0.03100 0.71476 D9 -1.26896 0.00000 -0.03172 -0.00194 -0.03370 -1.30266 D10 2.88510 -0.00003 -0.02916 -0.00264 -0.03175 2.85335 D11 0.11901 -0.00001 0.01309 0.00048 0.01354 0.13255 D12 -3.02251 0.00000 0.01470 -0.00047 0.01421 -3.00830 D13 -3.02237 0.00001 0.01269 0.00175 0.01444 -3.00793 D14 0.11929 0.00001 0.01431 0.00079 0.01512 0.13440 D15 3.13452 -0.00001 0.00172 -0.00217 -0.00042 3.13410 D16 0.02552 0.00003 0.00556 -0.00075 0.00481 0.03033 D17 -0.00714 -0.00002 0.00003 -0.00117 -0.00113 -0.00827 D18 -3.11615 0.00002 0.00387 0.00025 0.00410 -3.11204 D19 -0.28767 -0.00005 -0.03555 -0.00069 -0.03619 -0.32386 D20 1.84184 -0.00003 -0.03778 -0.00070 -0.03849 1.80336 D21 -2.42717 -0.00002 -0.03532 -0.00009 -0.03531 -2.46249 D22 2.88473 -0.00001 -0.03190 0.00064 -0.03124 2.85349 D23 -1.26894 0.00000 -0.03413 0.00063 -0.03354 -1.30248 D24 0.74522 0.00002 -0.03166 0.00124 -0.03036 0.71486 D25 0.39849 0.00004 0.04643 0.00228 0.04871 0.44720 D26 -1.71524 0.00003 0.04929 0.00215 0.05149 -1.66375 D27 2.54138 0.00003 0.04782 0.00172 0.04949 2.59087 D28 2.54123 0.00004 0.04778 0.00180 0.04954 2.59078 D29 0.42750 0.00002 0.05064 0.00166 0.05232 0.47982 D30 -1.59906 0.00002 0.04916 0.00123 0.05032 -1.54874 D31 -1.71482 0.00002 0.04955 0.00150 0.05109 -1.66373 D32 2.45463 0.00001 0.05241 0.00136 0.05387 2.50850 D33 0.42807 0.00001 0.05093 0.00093 0.05187 0.47994 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.078142 0.001800 NO RMS Displacement 0.022881 0.001200 NO Predicted change in Energy=-7.493335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678748 -0.250957 -0.324542 2 6 0 -2.168353 0.978643 -0.097328 3 1 0 -2.339809 -1.113142 -0.498218 4 1 0 -3.249054 1.182000 -0.082102 5 6 0 -1.274015 2.095128 0.137444 6 6 0 0.051965 1.950734 -0.018048 7 1 0 -1.724215 3.050355 0.444553 8 1 0 0.747623 2.786774 0.148191 9 6 0 -0.224670 -0.543840 -0.312264 10 1 0 0.015547 -1.275052 -1.130480 11 1 0 0.012236 -1.058117 0.661181 12 6 0 0.667077 0.677857 -0.467141 13 1 0 0.950315 0.798575 -1.550341 14 1 0 1.621974 0.504744 0.098768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342854 0.000000 3 H 1.100240 2.136744 0.000000 4 H 2.139628 1.099773 2.503509 0.000000 5 C 2.425151 1.449654 3.439910 2.186957 0.000000 6 C 2.817224 2.425090 3.916438 3.389953 1.342852 7 H 3.390020 2.186980 4.313059 2.468451 1.099752 8 H 3.916448 3.439845 5.015917 4.312976 2.136706 9 C 1.483332 2.478318 2.198294 3.489757 2.875329 10 H 2.137508 3.303932 2.444109 4.218272 3.824750 11 H 2.117211 3.078749 2.622851 4.025743 3.445533 12 C 2.527039 2.875222 3.500001 3.967178 2.478310 13 H 3.084813 3.445252 3.947979 4.465136 3.078524 14 H 3.412483 3.824868 4.320842 4.921210 3.304175 6 7 8 9 10 6 C 0.000000 7 H 2.139622 0.000000 8 H 1.100244 2.503455 0.000000 9 C 2.527051 3.967322 3.500051 0.000000 10 H 3.412407 4.921041 4.320806 1.123322 0.000000 11 H 3.084820 4.465616 3.948055 1.126144 1.804750 12 C 1.483328 3.489729 2.198329 1.520441 2.162952 13 H 2.117173 4.025323 2.622790 2.171520 2.313007 14 H 2.137629 4.218611 2.444298 2.163000 2.694315 11 12 13 14 11 H 0.000000 12 C 2.171528 0.000000 13 H 3.036137 1.126107 0.000000 14 H 2.313029 1.123410 1.804722 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.116650 1.408145 0.039068 2 6 0 -1.271429 0.723073 0.059552 3 1 0 -0.094011 2.505086 0.121131 4 1 0 -2.244519 1.224156 0.166843 5 6 0 -1.272279 -0.721679 -0.059554 6 6 0 -0.118232 -1.407988 -0.039332 7 1 0 -2.245948 -1.221716 -0.166264 8 1 0 -0.096874 -2.504970 -0.121251 9 6 0 1.198677 0.746419 -0.140681 10 1 0 1.958689 1.240617 0.522644 11 1 0 1.529641 0.926307 -1.201956 12 6 0 1.197782 -0.747742 0.140789 13 1 0 1.528244 -0.928034 1.202112 14 1 0 1.957559 -1.242809 -0.522308 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489559 5.0380494 2.6574649 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7413075133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001207 0.000035 0.000921 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.277121436284E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0014 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 -0.000084205 0.000076353 0.000055633 2 6 0.000025108 0.000030194 -0.000014432 3 1 -0.000004287 0.000010538 0.000001478 4 1 0.000034915 -0.000000573 0.000005011 5 6 -0.000012643 -0.000062606 -0.000007881 6 6 -0.000096885 0.000091540 -0.000060114 7 1 0.000002204 -0.000029337 0.000011710 8 1 -0.000005061 -0.000008637 0.000013487 9 6 0.000041729 -0.000057486 -0.000005431 10 1 0.000006036 -0.000015923 -0.000023274 11 1 0.000007461 0.000016879 -0.000038235 12 6 0.000115351 -0.000042149 0.000049798 13 1 -0.000003612 -0.000014932 0.000014644 14 1 -0.000026112 0.000006138 -0.000002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115351 RMS 0.000041517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090962 RMS 0.000023650 Search for a local minimum. Step number 12 out of a maximum of 81 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 9 10 11 12 DE= -5.64D-06 DEPred=-7.49D-06 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 2.4000D+00 5.8633D-01 Trust test= 7.53D-01 RLast= 1.95D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00626 0.00904 0.01354 0.01501 Eigenvalues --- 0.01598 0.01774 0.03202 0.03545 0.05113 Eigenvalues --- 0.05658 0.09554 0.09582 0.09912 0.12210 Eigenvalues --- 0.15921 0.15976 0.16006 0.16280 0.20072 Eigenvalues --- 0.21732 0.21928 0.27869 0.29231 0.32551 Eigenvalues --- 0.34186 0.36126 0.36931 0.37231 0.37239 Eigenvalues --- 0.37379 0.37447 0.38929 0.48476 0.52447 Eigenvalues --- 0.75580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.24261389D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68002 0.31766 0.04275 -0.10466 0.06424 Iteration 1 RMS(Cart)= 0.00723159 RMS(Int)= 0.00004037 Iteration 2 RMS(Cart)= 0.00003203 RMS(Int)= 0.00003093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53763 -0.00005 -0.00013 -0.00005 -0.00020 2.53743 R2 2.07915 -0.00001 0.00010 -0.00002 0.00008 2.07923 R3 2.80309 0.00008 0.00001 -0.00003 -0.00001 2.80309 R4 2.07827 -0.00003 0.00000 -0.00005 -0.00005 2.07822 R5 2.73945 -0.00009 -0.00034 -0.00005 -0.00041 2.73904 R6 2.53762 -0.00004 -0.00015 -0.00001 -0.00017 2.53745 R7 2.07823 -0.00002 -0.00001 -0.00001 -0.00002 2.07821 R8 2.07916 -0.00001 0.00008 0.00000 0.00008 2.07924 R9 2.80308 0.00007 -0.00001 -0.00002 -0.00002 2.80306 R10 2.12277 0.00003 0.00019 0.00004 0.00022 2.12299 R11 2.12810 -0.00004 -0.00002 -0.00010 -0.00012 2.12799 R12 2.87322 0.00002 0.00023 -0.00002 0.00024 2.87346 R13 2.12803 -0.00002 0.00006 -0.00013 -0.00006 2.12797 R14 2.12294 -0.00002 0.00021 -0.00012 0.00009 2.12303 A1 2.12373 -0.00002 -0.00040 0.00000 -0.00043 2.12330 A2 2.13744 0.00001 0.00098 0.00005 0.00110 2.13855 A3 2.02146 0.00000 -0.00056 -0.00004 -0.00064 2.02082 A4 2.12932 0.00000 -0.00017 0.00004 -0.00014 2.12918 A5 2.10329 0.00001 0.00026 -0.00006 0.00023 2.10352 A6 2.05057 -0.00001 -0.00009 0.00002 -0.00009 2.05049 A7 2.10321 0.00003 0.00024 0.00002 0.00029 2.10350 A8 2.05063 -0.00002 -0.00007 -0.00005 -0.00014 2.05050 A9 2.12934 0.00000 -0.00017 0.00003 -0.00016 2.12918 A10 2.12366 -0.00001 -0.00040 0.00007 -0.00037 2.12329 A11 2.13744 0.00001 0.00104 0.00000 0.00111 2.13855 A12 2.02151 0.00000 -0.00059 -0.00005 -0.00067 2.02084 A13 1.90935 0.00002 -0.00101 0.00011 -0.00094 1.90841 A14 1.87921 0.00001 0.00001 -0.00003 -0.00007 1.87914 A15 1.99922 -0.00003 0.00153 -0.00004 0.00162 2.00084 A16 1.86228 0.00000 -0.00027 -0.00004 -0.00030 1.86198 A17 1.90014 0.00001 -0.00006 0.00001 -0.00009 1.90005 A18 1.90881 0.00000 -0.00031 -0.00001 -0.00035 1.90846 A19 1.99924 -0.00003 0.00150 -0.00001 0.00162 2.00087 A20 1.87920 0.00001 -0.00001 0.00001 -0.00004 1.87916 A21 1.90943 0.00002 -0.00097 -0.00004 -0.00104 1.90839 A22 1.90883 0.00000 -0.00029 0.00000 -0.00031 1.90852 A23 1.90011 0.00001 -0.00003 -0.00004 -0.00011 1.90000 A24 1.86218 0.00000 -0.00032 0.00007 -0.00023 1.86194 D1 -0.00849 0.00001 0.00030 0.00011 0.00040 -0.00809 D2 3.13426 0.00000 -0.00001 0.00014 0.00013 3.13439 D3 -3.11297 0.00000 -0.00084 0.00006 -0.00078 -3.11374 D4 0.02979 0.00000 -0.00115 0.00010 -0.00105 0.02873 D5 -2.46192 0.00000 0.01101 -0.00027 0.01072 -2.45120 D6 1.80384 -0.00001 0.01185 -0.00026 0.01159 1.81543 D7 -0.32333 0.00001 0.01123 -0.00020 0.01102 -0.31231 D8 0.71476 0.00000 0.00993 -0.00031 0.00960 0.72436 D9 -1.30266 -0.00001 0.01077 -0.00030 0.01048 -1.29219 D10 2.85335 0.00001 0.01015 -0.00024 0.00990 2.86325 D11 0.13255 0.00000 -0.00438 0.00017 -0.00420 0.12835 D12 -3.00830 0.00001 -0.00443 0.00055 -0.00387 -3.01217 D13 -3.00793 0.00000 -0.00467 0.00020 -0.00446 -3.01240 D14 0.13440 0.00000 -0.00472 0.00058 -0.00414 0.13027 D15 3.13410 0.00001 0.00031 0.00021 0.00052 3.13462 D16 0.03033 -0.00001 -0.00130 -0.00031 -0.00161 0.02872 D17 -0.00827 0.00000 0.00036 -0.00019 0.00017 -0.00810 D18 -3.11204 -0.00002 -0.00125 -0.00071 -0.00195 -3.11399 D19 -0.32386 0.00002 0.01139 0.00018 0.01155 -0.31231 D20 1.80336 0.00000 0.01200 0.00019 0.01219 1.81555 D21 -2.46249 0.00001 0.01111 0.00026 0.01135 -2.45114 D22 2.85349 0.00000 0.00986 -0.00031 0.00954 2.86303 D23 -1.30248 -0.00002 0.01048 -0.00031 0.01018 -1.29230 D24 0.71486 -0.00001 0.00959 -0.00023 0.00934 0.72420 D25 0.44720 -0.00003 -0.01562 0.00006 -0.01556 0.43165 D26 -1.66375 -0.00002 -0.01642 0.00005 -0.01638 -1.68014 D27 2.59087 -0.00002 -0.01586 -0.00002 -0.01587 2.57501 D28 2.59078 -0.00002 -0.01591 0.00018 -0.01572 2.57505 D29 0.47982 0.00000 -0.01671 0.00017 -0.01655 0.46327 D30 -1.54874 0.00000 -0.01615 0.00010 -0.01603 -1.56477 D31 -1.66373 -0.00002 -0.01645 0.00014 -0.01632 -1.68005 D32 2.50850 0.00000 -0.01724 0.00012 -0.01715 2.49135 D33 0.47994 -0.00001 -0.01668 0.00006 -0.01663 0.46331 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.024972 0.001800 NO RMS Displacement 0.007231 0.001200 NO Predicted change in Energy=-9.799494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679223 -0.251025 -0.321349 2 6 0 -2.168811 0.978515 -0.094384 3 1 0 -2.340726 -1.113781 -0.490717 4 1 0 -3.249610 1.180843 -0.074773 5 6 0 -1.274780 2.096172 0.134552 6 6 0 0.051071 1.951929 -0.021407 7 1 0 -1.725134 3.052450 0.438114 8 1 0 0.746096 2.789281 0.141102 9 6 0 -0.225133 -0.544050 -0.316258 10 1 0 0.011366 -1.268539 -1.141668 11 1 0 0.014668 -1.067206 0.651660 12 6 0 0.668248 0.677569 -0.463367 13 1 0 0.962256 0.796867 -1.543815 14 1 0 1.617585 0.504677 0.111983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342750 0.000000 3 H 1.100281 2.136430 0.000000 4 H 2.139430 1.099749 2.502874 0.000000 5 C 2.425027 1.449435 3.439622 2.186687 0.000000 6 C 2.817249 2.425023 3.916570 3.389973 1.342762 7 H 3.389962 2.186690 4.312674 2.467791 1.099743 8 H 3.916567 3.439624 5.016129 4.312695 2.136442 9 C 1.483330 2.478974 2.197899 3.490133 2.876762 10 H 2.136902 3.301398 2.445408 4.215650 3.821543 11 H 2.117112 3.083688 2.618219 4.029508 3.455002 12 C 2.528454 2.876738 3.501943 3.969119 2.478972 13 H 3.093529 3.455059 3.958445 4.477203 3.083738 14 H 3.409958 3.821506 4.318666 4.917486 3.301385 6 7 8 9 10 6 C 0.000000 7 H 2.139441 0.000000 8 H 1.100285 2.502889 0.000000 9 C 2.528465 3.969117 3.501936 0.000000 10 H 3.409982 4.917529 4.318707 1.123440 0.000000 11 H 3.093464 4.477061 3.958301 1.126083 1.804597 12 C 1.483317 3.490130 2.197901 1.520567 2.163082 13 H 2.117110 4.029611 2.618278 2.171371 2.309073 14 H 2.136890 4.215599 2.445354 2.163061 2.701088 11 12 13 14 11 H 0.000000 12 C 2.171334 0.000000 13 H 3.031964 1.126074 0.000000 14 H 2.308985 1.123459 1.804577 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.118070 1.408113 0.037847 2 6 0 -1.272357 0.722395 0.057608 3 1 0 -0.096794 2.505325 0.117155 4 1 0 -2.245932 1.223275 0.161132 5 6 0 -1.272333 -0.722457 -0.057567 6 6 0 -0.117999 -1.408120 -0.037816 7 1 0 -2.245868 -1.223361 -0.161302 8 1 0 -0.096658 -2.505320 -0.117337 9 6 0 1.198928 0.748089 -0.135794 10 1 0 1.952924 1.239365 0.536706 11 1 0 1.538260 0.935313 -1.193085 12 6 0 1.198953 -0.748026 0.135799 13 1 0 1.538382 -0.935308 1.193039 14 1 0 1.952947 -1.239246 -0.536775 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1487243 5.0361178 2.6552154 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7302530560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000384 -0.000011 -0.000293 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.277113443053E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0014 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 0.000024763 -0.000004496 -0.000014828 2 6 -0.000016273 0.000003659 -0.000004410 3 1 -0.000000809 -0.000007005 0.000001016 4 1 -0.000000939 0.000000485 -0.000000260 5 6 0.000012587 0.000003933 0.000013802 6 6 -0.000003222 -0.000018013 0.000024621 7 1 -0.000002295 0.000005053 -0.000006999 8 1 0.000003381 0.000002207 -0.000010212 9 6 -0.000011964 0.000015660 0.000020632 10 1 0.000004288 -0.000001522 0.000000588 11 1 -0.000002622 -0.000003433 -0.000001289 12 6 -0.000002649 0.000003121 -0.000012090 13 1 -0.000000607 0.000000865 -0.000004581 14 1 -0.000003637 -0.000000514 -0.000005989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024763 RMS 0.000009510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015190 RMS 0.000004537 Search for a local minimum. Step number 13 out of a maximum of 81 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 8 9 10 11 12 13 DE= -7.99D-07 DEPred=-9.80D-07 R= 8.16D-01 Trust test= 8.16D-01 RLast= 6.19D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00631 0.00918 0.01365 0.01500 Eigenvalues --- 0.01615 0.01775 0.03204 0.03558 0.05107 Eigenvalues --- 0.05634 0.09572 0.09613 0.09933 0.12230 Eigenvalues --- 0.15936 0.15981 0.16009 0.16276 0.20203 Eigenvalues --- 0.21751 0.21910 0.27887 0.29412 0.32931 Eigenvalues --- 0.34353 0.36216 0.36876 0.37231 0.37236 Eigenvalues --- 0.37370 0.37463 0.39105 0.48578 0.52428 Eigenvalues --- 0.75638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.41047845D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.76139 0.22351 0.01394 0.00195 -0.00079 Iteration 1 RMS(Cart)= 0.00143482 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53743 0.00001 0.00004 -0.00001 0.00003 2.53746 R2 2.07923 0.00001 -0.00002 0.00001 -0.00001 2.07922 R3 2.80309 -0.00002 0.00000 0.00002 0.00002 2.80310 R4 2.07822 0.00000 0.00001 -0.00002 -0.00001 2.07822 R5 2.73904 0.00001 0.00008 -0.00002 0.00006 2.73910 R6 2.53745 0.00000 0.00004 -0.00002 0.00001 2.53747 R7 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R8 2.07924 0.00000 -0.00001 0.00000 -0.00001 2.07922 R9 2.80306 -0.00001 0.00000 0.00004 0.00004 2.80310 R10 2.12299 0.00000 -0.00005 0.00003 -0.00002 2.12297 R11 2.12799 0.00000 0.00003 -0.00003 0.00000 2.12799 R12 2.87346 -0.00001 -0.00005 0.00001 -0.00004 2.87342 R13 2.12797 0.00000 0.00003 -0.00002 0.00001 2.12798 R14 2.12303 -0.00001 -0.00002 -0.00002 -0.00004 2.12299 A1 2.12330 0.00000 0.00009 -0.00001 0.00008 2.12338 A2 2.13855 0.00000 -0.00022 0.00002 -0.00020 2.13835 A3 2.02082 0.00000 0.00013 -0.00002 0.00011 2.02093 A4 2.12918 0.00000 0.00003 0.00002 0.00004 2.12922 A5 2.10352 -0.00001 -0.00004 -0.00002 -0.00006 2.10346 A6 2.05049 0.00000 0.00002 0.00000 0.00002 2.05051 A7 2.10350 0.00000 -0.00006 0.00001 -0.00005 2.10345 A8 2.05050 0.00000 0.00003 -0.00002 0.00001 2.05051 A9 2.12918 0.00000 0.00003 0.00001 0.00004 2.12922 A10 2.12329 0.00000 0.00007 0.00001 0.00008 2.12337 A11 2.13855 0.00000 -0.00022 0.00001 -0.00020 2.13835 A12 2.02084 -0.00001 0.00013 -0.00002 0.00011 2.02095 A13 1.90841 0.00000 0.00019 0.00001 0.00020 1.90861 A14 1.87914 0.00000 0.00001 0.00003 0.00003 1.87917 A15 2.00084 0.00000 -0.00032 -0.00002 -0.00033 2.00051 A16 1.86198 0.00000 0.00006 -0.00003 0.00003 1.86202 A17 1.90005 0.00000 0.00002 -0.00002 0.00000 1.90004 A18 1.90846 0.00000 0.00007 0.00002 0.00009 1.90855 A19 2.00087 0.00000 -0.00032 -0.00003 -0.00035 2.00052 A20 1.87916 0.00000 0.00001 0.00002 0.00002 1.87918 A21 1.90839 0.00000 0.00021 0.00001 0.00021 1.90860 A22 1.90852 0.00000 0.00007 -0.00002 0.00004 1.90856 A23 1.90000 0.00000 0.00003 0.00001 0.00003 1.90003 A24 1.86194 0.00000 0.00003 0.00003 0.00006 1.86200 D1 -0.00809 0.00000 -0.00008 0.00001 -0.00007 -0.00816 D2 3.13439 0.00000 -0.00003 -0.00009 -0.00012 3.13427 D3 -3.11374 0.00000 0.00016 0.00004 0.00020 -3.11354 D4 0.02873 0.00000 0.00022 -0.00006 0.00016 0.02889 D5 -2.45120 0.00000 -0.00213 -0.00001 -0.00214 -2.45334 D6 1.81543 0.00000 -0.00231 0.00001 -0.00230 1.81314 D7 -0.31231 -0.00001 -0.00219 -0.00003 -0.00222 -0.31453 D8 0.72436 0.00000 -0.00190 0.00002 -0.00188 0.72249 D9 -1.29219 0.00000 -0.00207 0.00004 -0.00204 -1.29422 D10 2.86325 0.00000 -0.00196 0.00000 -0.00196 2.86129 D11 0.12835 0.00000 0.00083 0.00014 0.00097 0.12932 D12 -3.01217 0.00000 0.00074 -0.00007 0.00068 -3.01149 D13 -3.01240 0.00000 0.00088 0.00004 0.00092 -3.01147 D14 0.13027 0.00000 0.00079 -0.00016 0.00063 0.13090 D15 3.13462 -0.00001 -0.00013 -0.00023 -0.00036 3.13426 D16 0.02872 0.00000 0.00031 -0.00012 0.00019 0.02892 D17 -0.00810 0.00000 -0.00003 -0.00002 -0.00005 -0.00815 D18 -3.11399 0.00001 0.00040 0.00010 0.00050 -3.11349 D19 -0.31231 -0.00001 -0.00228 0.00003 -0.00226 -0.31456 D20 1.81555 0.00000 -0.00240 -0.00001 -0.00241 1.81314 D21 -2.45114 0.00000 -0.00225 0.00003 -0.00222 -2.45335 D22 2.86303 0.00000 -0.00187 0.00013 -0.00173 2.86130 D23 -1.29230 0.00000 -0.00199 0.00010 -0.00189 -1.29419 D24 0.72420 0.00000 -0.00183 0.00014 -0.00169 0.72251 D25 0.43165 0.00001 0.00308 0.00004 0.00312 0.43477 D26 -1.68014 0.00000 0.00324 0.00005 0.00329 -1.67684 D27 2.57501 0.00001 0.00315 0.00003 0.00318 2.57819 D28 2.57505 0.00000 0.00312 0.00003 0.00315 2.57820 D29 0.46327 0.00000 0.00328 0.00004 0.00332 0.46659 D30 -1.56477 0.00000 0.00318 0.00002 0.00321 -1.56156 D31 -1.68005 0.00000 0.00324 0.00000 0.00324 -1.67681 D32 2.49135 0.00000 0.00340 0.00001 0.00341 2.49476 D33 0.46331 0.00000 0.00331 -0.00001 0.00330 0.46661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004948 0.001800 NO RMS Displacement 0.001435 0.001200 NO Predicted change in Energy=-6.060580D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679129 -0.250988 -0.322006 2 6 0 -2.168727 0.978556 -0.094986 3 1 0 -2.340549 -1.113634 -0.492228 4 1 0 -3.249498 1.181095 -0.076228 5 6 0 -1.274628 2.095941 0.135217 6 6 0 0.051234 1.951685 -0.020700 7 1 0 -1.724966 3.052028 0.439397 8 1 0 0.746374 2.788817 0.142403 9 6 0 -0.225036 -0.544014 -0.315453 10 1 0 0.012227 -1.269846 -1.139444 11 1 0 0.014175 -1.065432 0.653550 12 6 0 0.668035 0.677619 -0.464102 13 1 0 0.959885 0.797193 -1.545110 14 1 0 1.618478 0.504685 0.109364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342767 0.000000 3 H 1.100277 2.136489 0.000000 4 H 2.139468 1.099745 2.503003 0.000000 5 C 2.425026 1.449467 3.439658 2.186725 0.000000 6 C 2.817217 2.425021 3.916522 3.389945 1.342769 7 H 3.389949 2.186726 4.312726 2.467885 1.099742 8 H 3.916523 3.439652 5.016071 4.312720 2.136487 9 C 1.483339 2.478863 2.197979 3.490071 2.876474 10 H 2.137046 3.301934 2.445168 4.216205 3.822208 11 H 2.117146 3.082735 2.619132 4.028774 3.453109 12 C 2.528178 2.876461 3.501565 3.968752 2.478862 13 H 3.091773 3.453109 3.956347 4.474807 3.082741 14 H 3.410474 3.822202 4.319115 4.918248 3.301942 6 7 8 9 10 6 C 0.000000 7 H 2.139470 0.000000 8 H 1.100278 2.503000 0.000000 9 C 2.528184 3.968766 3.501575 0.000000 10 H 3.410480 4.918249 4.319126 1.123427 0.000000 11 H 3.091760 4.474813 3.956340 1.126084 1.804610 12 C 1.483338 3.490069 2.197986 1.520546 2.163052 13 H 2.117150 4.028768 2.619132 2.171389 2.309820 14 H 2.137049 4.216218 2.445182 2.163049 2.699727 11 12 13 14 11 H 0.000000 12 C 2.171383 0.000000 13 H 3.032794 1.126078 0.000000 14 H 2.309803 1.123437 1.804603 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.117840 1.408100 0.038109 2 6 0 -1.272205 0.722484 0.058024 3 1 0 -0.096329 2.505266 0.117946 4 1 0 -2.245698 1.223364 0.162278 5 6 0 -1.272299 -0.722330 -0.058024 6 6 0 -0.118014 -1.408086 -0.038121 7 1 0 -2.245854 -1.223091 -0.162247 8 1 0 -0.096646 -2.505255 -0.117951 9 6 0 1.198862 0.747795 -0.136782 10 1 0 1.954067 1.239678 0.533892 11 1 0 1.536527 0.933587 -1.194860 12 6 0 1.198763 -0.747938 0.136791 13 1 0 1.536413 -0.933789 1.194857 14 1 0 1.953919 -1.239911 -0.533891 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488358 5.0364321 2.6556595 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7324386525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000002 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.277112825345E-01 A.U. after 9 cycles NFock= 8 Conv=0.24D-08 -V/T= 1.0014 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 0.000007612 -0.000002813 -0.000001158 2 6 -0.000006246 -0.000000985 0.000008262 3 1 0.000000068 -0.000001412 -0.000001434 4 1 0.000000363 0.000000695 -0.000002134 5 6 0.000000776 0.000004506 -0.000008300 6 6 0.000001606 -0.000004499 -0.000004103 7 1 -0.000000529 -0.000000294 0.000003685 8 1 0.000002194 -0.000001371 0.000001343 9 6 -0.000004754 0.000003353 0.000004401 10 1 0.000000902 -0.000000803 -0.000000798 11 1 -0.000000738 0.000000505 -0.000002403 12 6 0.000002853 0.000001932 0.000005172 13 1 -0.000000932 0.000000693 -0.000000510 14 1 -0.000003175 0.000000493 -0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008300 RMS 0.000003285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005712 RMS 0.000001628 Search for a local minimum. Step number 14 out of a maximum of 81 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 8 9 10 11 12 13 14 DE= -6.18D-08 DEPred=-6.06D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.23D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00633 0.00955 0.01398 0.01506 Eigenvalues --- 0.01671 0.01811 0.03220 0.03589 0.05102 Eigenvalues --- 0.05627 0.09567 0.09610 0.09933 0.12223 Eigenvalues --- 0.15923 0.15979 0.15999 0.16267 0.20175 Eigenvalues --- 0.21708 0.21882 0.27894 0.29370 0.32971 Eigenvalues --- 0.34356 0.36271 0.36773 0.37221 0.37235 Eigenvalues --- 0.37374 0.37468 0.39221 0.48537 0.52488 Eigenvalues --- 0.75703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.76671413D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.67356 0.29533 0.04624 -0.01700 0.00188 Iteration 1 RMS(Cart)= 0.00013205 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53746 0.00000 0.00000 0.00001 0.00001 2.53747 R2 2.07922 0.00000 0.00000 0.00001 0.00000 2.07922 R3 2.80310 0.00000 0.00000 -0.00001 -0.00001 2.80309 R4 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 R5 2.73910 0.00000 0.00000 0.00001 0.00001 2.73911 R6 2.53747 0.00000 0.00001 0.00000 0.00001 2.53747 R7 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R8 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R9 2.80310 -0.00001 -0.00001 0.00000 -0.00001 2.80309 R10 2.12297 0.00000 -0.00001 0.00001 0.00000 2.12297 R11 2.12799 0.00000 0.00001 -0.00001 0.00000 2.12799 R12 2.87342 0.00000 -0.00001 0.00000 -0.00001 2.87341 R13 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R14 2.12299 0.00000 0.00000 -0.00001 -0.00001 2.12298 A1 2.12338 0.00000 0.00001 0.00000 0.00001 2.12339 A2 2.13835 0.00000 -0.00002 0.00001 -0.00002 2.13833 A3 2.02093 0.00000 0.00001 -0.00001 0.00001 2.02094 A4 2.12922 0.00000 0.00000 0.00001 0.00001 2.12923 A5 2.10346 0.00000 0.00000 -0.00001 -0.00001 2.10345 A6 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A7 2.10345 0.00000 -0.00001 0.00000 0.00000 2.10344 A8 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A9 2.12922 0.00000 0.00000 0.00000 0.00001 2.12923 A10 2.12337 0.00000 0.00001 0.00001 0.00002 2.12339 A11 2.13835 0.00000 -0.00002 0.00001 -0.00001 2.13833 A12 2.02095 0.00000 0.00002 -0.00002 0.00000 2.02094 A13 1.90861 0.00000 0.00002 -0.00001 0.00002 1.90862 A14 1.87917 0.00000 -0.00001 0.00001 0.00000 1.87917 A15 2.00051 0.00000 -0.00003 0.00000 -0.00002 2.00049 A16 1.86202 0.00000 0.00001 -0.00001 0.00000 1.86202 A17 1.90004 0.00000 0.00001 -0.00001 -0.00001 1.90004 A18 1.90855 0.00000 0.00000 0.00001 0.00001 1.90856 A19 2.00052 0.00000 -0.00002 -0.00001 -0.00003 2.00049 A20 1.87918 0.00000 0.00000 0.00000 -0.00001 1.87918 A21 1.90860 0.00000 0.00002 0.00000 0.00002 1.90863 A22 1.90856 0.00000 0.00001 -0.00001 0.00000 1.90857 A23 1.90003 0.00000 0.00000 0.00001 0.00001 1.90004 A24 1.86200 0.00000 0.00000 0.00001 0.00001 1.86201 D1 -0.00816 0.00000 0.00000 -0.00004 -0.00004 -0.00820 D2 3.13427 0.00000 0.00005 0.00001 0.00006 3.13433 D3 -3.11354 0.00000 0.00000 -0.00003 -0.00003 -3.11357 D4 0.02889 0.00000 0.00004 0.00003 0.00007 0.02896 D5 -2.45334 0.00000 -0.00020 0.00000 -0.00020 -2.45354 D6 1.81314 0.00000 -0.00022 0.00001 -0.00021 1.81292 D7 -0.31453 0.00000 -0.00020 -0.00002 -0.00021 -0.31475 D8 0.72249 0.00000 -0.00021 0.00002 -0.00019 0.72229 D9 -1.29422 0.00000 -0.00023 0.00003 -0.00020 -1.29443 D10 2.86129 0.00000 -0.00020 0.00000 -0.00021 2.86109 D11 0.12932 0.00000 0.00004 -0.00001 0.00003 0.12935 D12 -3.01149 0.00000 0.00013 -0.00001 0.00013 -3.01137 D13 -3.01147 0.00000 0.00008 0.00004 0.00012 -3.01135 D14 0.13090 0.00000 0.00017 0.00005 0.00022 0.13112 D15 3.13426 0.00000 0.00008 -0.00001 0.00007 3.13433 D16 0.02892 0.00000 0.00005 -0.00001 0.00004 0.02895 D17 -0.00815 0.00000 -0.00002 -0.00002 -0.00003 -0.00818 D18 -3.11349 0.00000 -0.00005 -0.00002 -0.00007 -3.11356 D19 -0.31456 0.00000 -0.00021 0.00002 -0.00018 -0.31474 D20 1.81314 0.00000 -0.00021 0.00000 -0.00020 1.81293 D21 -2.45335 0.00000 -0.00020 0.00001 -0.00019 -2.45354 D22 2.86130 0.00000 -0.00023 0.00002 -0.00021 2.86109 D23 -1.29419 0.00000 -0.00023 0.00000 -0.00024 -1.29442 D24 0.72251 0.00000 -0.00023 0.00001 -0.00022 0.72229 D25 0.43477 0.00000 0.00027 -0.00001 0.00026 0.43503 D26 -1.67684 0.00000 0.00028 0.00001 0.00029 -1.67656 D27 2.57819 0.00000 0.00027 0.00000 0.00027 2.57846 D28 2.57820 0.00000 0.00028 -0.00003 0.00026 2.57846 D29 0.46659 0.00000 0.00029 -0.00001 0.00029 0.46687 D30 -1.56156 0.00000 0.00029 -0.00002 0.00027 -1.56129 D31 -1.67681 0.00000 0.00030 -0.00004 0.00026 -1.67655 D32 2.49476 0.00000 0.00031 -0.00002 0.00029 2.49505 D33 0.46661 0.00000 0.00031 -0.00003 0.00028 0.46688 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.516013D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1003 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4833 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0997 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4495 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3428 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(6,12) 1.4833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1234 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5205 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1234 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6606 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.5184 -DE/DX = 0.0 ! ! A3 A(3,1,9) 115.791 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.9953 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.5193 -DE/DX = 0.0 ! ! A6 A(4,2,5) 117.4853 -DE/DX = 0.0 ! ! A7 A(2,5,6) 120.5188 -DE/DX = 0.0 ! ! A8 A(2,5,7) 117.4857 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.9956 -DE/DX = 0.0 ! ! A10 A(5,6,8) 121.6601 -DE/DX = 0.0 ! ! A11 A(5,6,12) 122.5182 -DE/DX = 0.0 ! ! A12 A(8,6,12) 115.7916 -DE/DX = 0.0 ! ! A13 A(1,9,10) 109.3552 -DE/DX = 0.0 ! ! A14 A(1,9,11) 107.6686 -DE/DX = 0.0 ! ! A15 A(1,9,12) 114.621 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6858 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8645 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3519 -DE/DX = 0.0 ! ! A19 A(6,12,9) 114.6215 -DE/DX = 0.0 ! ! A20 A(6,12,13) 107.6693 -DE/DX = 0.0 ! ! A21 A(6,12,14) 109.3549 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.3526 -DE/DX = 0.0 ! ! A23 A(9,12,14) 108.8637 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6849 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.4675 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.5804 -DE/DX = 0.0 ! ! D3 D(9,1,2,4) -178.3927 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 1.6553 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -140.566 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 103.885 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) -18.0214 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) 41.3954 -DE/DX = 0.0 ! ! D9 D(3,1,9,11) -74.1536 -DE/DX = 0.0 ! ! D10 D(3,1,9,12) 163.94 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 7.4094 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -172.5459 -DE/DX = 0.0 ! ! D13 D(4,2,5,6) -172.5448 -DE/DX = 0.0 ! ! D14 D(4,2,5,7) 7.4999 -DE/DX = 0.0 ! ! D15 D(2,5,6,8) 179.5799 -DE/DX = 0.0 ! ! D16 D(2,5,6,12) 1.6569 -DE/DX = 0.0 ! ! D17 D(7,5,6,8) -0.4668 -DE/DX = 0.0 ! ! D18 D(7,5,6,12) -178.3899 -DE/DX = 0.0 ! ! D19 D(5,6,12,9) -18.023 -DE/DX = 0.0 ! ! D20 D(5,6,12,13) 103.8852 -DE/DX = 0.0 ! ! D21 D(5,6,12,14) -140.5667 -DE/DX = 0.0 ! ! D22 D(8,6,12,9) 163.9404 -DE/DX = 0.0 ! ! D23 D(8,6,12,13) -74.1515 -DE/DX = 0.0 ! ! D24 D(8,6,12,14) 41.3967 -DE/DX = 0.0 ! ! D25 D(1,9,12,6) 24.9104 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) -96.0761 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) 147.7194 -DE/DX = 0.0 ! ! D28 D(10,9,12,6) 147.72 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 26.7335 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -89.471 -DE/DX = 0.0 ! ! D31 D(11,9,12,6) -96.0743 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 142.9391 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 26.7346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679129 -0.250988 -0.322006 2 6 0 -2.168727 0.978556 -0.094986 3 1 0 -2.340549 -1.113634 -0.492228 4 1 0 -3.249498 1.181095 -0.076228 5 6 0 -1.274628 2.095941 0.135217 6 6 0 0.051234 1.951685 -0.020700 7 1 0 -1.724966 3.052028 0.439397 8 1 0 0.746374 2.788817 0.142403 9 6 0 -0.225036 -0.544014 -0.315453 10 1 0 0.012227 -1.269846 -1.139444 11 1 0 0.014175 -1.065432 0.653550 12 6 0 0.668035 0.677619 -0.464102 13 1 0 0.959885 0.797193 -1.545110 14 1 0 1.618478 0.504685 0.109364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342767 0.000000 3 H 1.100277 2.136489 0.000000 4 H 2.139468 1.099745 2.503003 0.000000 5 C 2.425026 1.449467 3.439658 2.186725 0.000000 6 C 2.817217 2.425021 3.916522 3.389945 1.342769 7 H 3.389949 2.186726 4.312726 2.467885 1.099742 8 H 3.916523 3.439652 5.016071 4.312720 2.136487 9 C 1.483339 2.478863 2.197979 3.490071 2.876474 10 H 2.137046 3.301934 2.445168 4.216205 3.822208 11 H 2.117146 3.082735 2.619132 4.028774 3.453109 12 C 2.528178 2.876461 3.501565 3.968752 2.478862 13 H 3.091773 3.453109 3.956347 4.474807 3.082741 14 H 3.410474 3.822202 4.319115 4.918248 3.301942 6 7 8 9 10 6 C 0.000000 7 H 2.139470 0.000000 8 H 1.100278 2.503000 0.000000 9 C 2.528184 3.968766 3.501575 0.000000 10 H 3.410480 4.918249 4.319126 1.123427 0.000000 11 H 3.091760 4.474813 3.956340 1.126084 1.804610 12 C 1.483338 3.490069 2.197986 1.520546 2.163052 13 H 2.117150 4.028768 2.619132 2.171389 2.309820 14 H 2.137049 4.216218 2.445182 2.163049 2.699727 11 12 13 14 11 H 0.000000 12 C 2.171383 0.000000 13 H 3.032794 1.126078 0.000000 14 H 2.309803 1.123437 1.804603 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.117840 1.408100 0.038109 2 6 0 -1.272205 0.722484 0.058024 3 1 0 -0.096329 2.505266 0.117946 4 1 0 -2.245698 1.223364 0.162278 5 6 0 -1.272299 -0.722330 -0.058024 6 6 0 -0.118014 -1.408086 -0.038121 7 1 0 -2.245854 -1.223091 -0.162247 8 1 0 -0.096646 -2.505255 -0.117951 9 6 0 1.198862 0.747795 -0.136782 10 1 0 1.954067 1.239678 0.533892 11 1 0 1.536527 0.933587 -1.194860 12 6 0 1.198763 -0.747938 0.136791 13 1 0 1.536413 -0.933789 1.194857 14 1 0 1.953919 -1.239911 -0.533891 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488358 5.0364321 2.6556595 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42071 -1.15737 -1.15729 -0.87772 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61855 -0.56624 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49094 -0.46147 -0.43088 -0.41918 -0.41668 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14309 0.14805 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18117 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154909 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140042 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877237 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872731 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140043 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154908 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872730 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877237 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129143 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913749 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912188 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.912187 0.000000 14 H 0.000000 0.913752 Mulliken charges: 1 1 C -0.154909 2 C -0.140042 3 H 0.122763 4 H 0.127269 5 C -0.140043 6 C -0.154908 7 H 0.127270 8 H 0.122763 9 C -0.129143 10 H 0.086251 11 H 0.087812 12 C -0.129143 13 H 0.087813 14 H 0.086248 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032146 2 C -0.012774 5 C -0.012773 6 C -0.032145 9 C 0.044920 12 C 0.044918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4314 Y= 0.0000 Z= 0.0000 Tot= 0.4314 N-N= 1.317324386525D+02 E-N=-2.214835707250D+02 KE=-2.018625694023D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RAM1|ZDO|C6H8|STH13|08-Dec-2015|0| |# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Requi red||0,1|C,-1.6791294288,-0.2509883425,-0.3220055765|C,-2.1687269938,0 .978556461,-0.0949855362|H,-2.3405487696,-1.1136341501,-0.492227788|H, -3.2494977564,1.181094789,-0.0762284274|C,-1.2746275955,2.0959406719,0 .1352168132|C,0.0512344295,1.9516848065,-0.020699867|H,-1.7249663776,3 .0520280542,0.4393967444|H,0.7463735566,2.7888169326,0.142402571|C,-0. 2250361878,-0.5440138826,-0.3154529741|H,0.0122269051,-1.2698462087,-1 .1394442676|H,0.0141749083,-1.0654323928,0.6535495029|C,0.6680348439,0 .6776191204,-0.4641018919|H,0.9598846968,0.7971927005,-1.5451098908|H, 1.6184775394,0.5046846605,0.1093643681||Version=EM64W-G09RevD.01|State =1-A|HF=0.0277113|RMSD=2.413e-009|RMSF=3.285e-006|Dipole=0.1334764,-0. 1009995,-0.0281669|PG=C01 [X(C6H8)]||@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:56:43 2015.