Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6780. 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 25-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder \DielsAlderProduct.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 -1.78728 -0.26316 0. C -2.30502 1.16908 0.00078 H -2.1606 -0.81084 0.90259 H -2.94113 1.35089 0.90428 C 0.23745 0.46875 -1.24306 H 1.35717 0.46178 -1.25645 H -0.11305 -0.07071 -2.15965 C -0.28091 1.90076 -1.24345 H 0.57484 2.62287 -1.25811 H -0.89622 2.09009 -2.15972 C -0.26105 -0.26316 0. H 0.14778 0.25073 0.84479 H 0.04704 -1.2876 0.02233 C -1.13155 2.14497 0. H -1.55 3.1295 0.02256 H -0.48791 2.01156 0.84429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 estimate D2E/DX2 ! ! R2 R(1,3) 1.1198 estimate D2E/DX2 ! ! R3 R(1,11) 1.5262 estimate D2E/DX2 ! ! R4 R(2,4) 1.1198 estimate D2E/DX2 ! ! R5 R(2,14) 1.5262 estimate D2E/DX2 ! ! R6 R(5,6) 1.1198 estimate D2E/DX2 ! ! R7 R(5,7) 1.1198 estimate D2E/DX2 ! ! R8 R(5,8) 1.5229 estimate D2E/DX2 ! ! R9 R(5,11) 1.5262 estimate D2E/DX2 ! ! R10 R(8,9) 1.1198 estimate D2E/DX2 ! ! R11 R(8,10) 1.1198 estimate D2E/DX2 ! ! R12 R(8,14) 1.5262 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.2554 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.8743 estimate D2E/DX2 ! ! A3 A(3,1,11) 109.474 estimate D2E/DX2 ! ! A4 A(1,2,4) 110.2558 estimate D2E/DX2 ! ! A5 A(1,2,14) 109.8736 estimate D2E/DX2 ! ! A6 A(4,2,14) 109.4724 estimate D2E/DX2 ! ! A7 A(6,5,7) 107.4686 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.2543 estimate D2E/DX2 ! ! A9 A(6,5,11) 109.4716 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.2569 estimate D2E/DX2 ! ! A11 A(7,5,11) 109.4757 estimate D2E/DX2 ! ! A12 A(8,5,11) 109.8738 estimate D2E/DX2 ! ! A13 A(5,8,9) 110.2576 estimate D2E/DX2 ! ! A14 A(5,8,10) 110.2551 estimate D2E/DX2 ! ! A15 A(5,8,14) 109.8742 estimate D2E/DX2 ! ! A16 A(9,8,10) 107.4672 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.4759 estimate D2E/DX2 ! ! A18 A(10,8,14) 109.4711 estimate D2E/DX2 ! ! A19 A(1,11,5) 109.0637 estimate D2E/DX2 ! ! A20 A(1,11,12) 112.4629 estimate D2E/DX2 ! ! A21 A(1,11,13) 106.734 estimate D2E/DX2 ! ! A22 A(5,11,12) 106.7341 estimate D2E/DX2 ! ! A23 A(5,11,13) 112.463 estimate D2E/DX2 ! ! A24 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A25 A(2,14,8) 109.0642 estimate D2E/DX2 ! ! A26 A(2,14,15) 106.717 estimate D2E/DX2 ! ! A27 A(2,14,16) 112.4803 estimate D2E/DX2 ! ! A28 A(8,14,15) 112.4803 estimate D2E/DX2 ! ! A29 A(8,14,16) 106.717 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0547 estimate D2E/DX2 ! ! D2 D(3,1,2,14) 120.8001 estimate D2E/DX2 ! ! D3 D(11,1,2,4) -120.693 estimate D2E/DX2 ! ! D4 D(11,1,2,14) 0.0524 estimate D2E/DX2 ! ! D5 D(2,1,11,5) -59.542 estimate D2E/DX2 ! ! D6 D(2,1,11,12) 58.6564 estimate D2E/DX2 ! ! D7 D(2,1,11,13) 178.7201 estimate D2E/DX2 ! ! D8 D(3,1,11,5) 179.2401 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -62.5614 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 57.5022 estimate D2E/DX2 ! ! D11 D(1,2,14,8) 59.4794 estimate D2E/DX2 ! ! D12 D(1,2,14,15) -178.7716 estimate D2E/DX2 ! ! D13 D(1,2,14,16) -58.7089 estimate D2E/DX2 ! ! D14 D(4,2,14,8) -179.3038 estimate D2E/DX2 ! ! D15 D(4,2,14,15) -57.5548 estimate D2E/DX2 ! ! D16 D(4,2,14,16) 62.5079 estimate D2E/DX2 ! ! D17 D(6,5,8,9) 0.0593 estimate D2E/DX2 ! ! D18 D(6,5,8,10) 118.5642 estimate D2E/DX2 ! ! D19 D(6,5,8,14) -120.6921 estimate D2E/DX2 ! ! D20 D(7,5,8,9) -118.4465 estimate D2E/DX2 ! ! D21 D(7,5,8,10) 0.0584 estimate D2E/DX2 ! ! D22 D(7,5,8,14) 120.8021 estimate D2E/DX2 ! ! D23 D(11,5,8,9) 120.8031 estimate D2E/DX2 ! ! D24 D(11,5,8,10) -120.692 estimate D2E/DX2 ! ! D25 D(11,5,8,14) 0.0517 estimate D2E/DX2 ! ! D26 D(6,5,11,1) -179.3055 estimate D2E/DX2 ! ! D27 D(6,5,11,12) 58.9567 estimate D2E/DX2 ! ! D28 D(6,5,11,13) -61.107 estimate D2E/DX2 ! ! D29 D(7,5,11,1) -61.7407 estimate D2E/DX2 ! ! D30 D(7,5,11,12) 176.5214 estimate D2E/DX2 ! ! D31 D(7,5,11,13) 56.4577 estimate D2E/DX2 ! ! D32 D(8,5,11,1) 59.4798 estimate D2E/DX2 ! ! D33 D(8,5,11,12) -62.258 estimate D2E/DX2 ! ! D34 D(8,5,11,13) 177.6783 estimate D2E/DX2 ! ! D35 D(5,8,14,2) -59.5417 estimate D2E/DX2 ! ! D36 D(5,8,14,15) -177.7299 estimate D2E/DX2 ! ! D37 D(5,8,14,16) 62.2073 estimate D2E/DX2 ! ! D38 D(9,8,14,2) 179.2366 estimate D2E/DX2 ! ! D39 D(9,8,14,15) 61.0483 estimate D2E/DX2 ! ! D40 D(9,8,14,16) -59.0145 estimate D2E/DX2 ! ! D41 D(10,8,14,2) 61.6739 estimate D2E/DX2 ! ! D42 D(10,8,14,15) -56.5144 estimate D2E/DX2 ! ! D43 D(10,8,14,16) -176.5772 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.787281 -0.263158 0.000000 2 6 0 -2.305019 1.169084 0.000781 3 1 0 -2.160605 -0.810842 0.902587 4 1 0 -2.941130 1.350893 0.904278 5 6 0 0.237449 0.468747 -1.243064 6 1 0 1.357169 0.461777 -1.256450 7 1 0 -0.113048 -0.070706 -2.159651 8 6 0 -0.280915 1.900760 -1.243446 9 1 0 0.574843 2.622873 -1.258114 10 1 0 -0.896219 2.090086 -2.159718 11 6 0 -0.261048 -0.263158 0.000000 12 1 0 0.147784 0.250733 0.844792 13 1 0 0.047036 -1.287602 0.022330 14 6 0 -1.131554 2.144973 0.000000 15 1 0 -1.549998 3.129501 0.022559 16 1 0 -0.487915 2.011556 0.844292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522948 0.000000 3 H 1.119818 2.180417 0.000000 4 H 2.180424 1.119821 2.298330 0.000000 5 C 2.486046 2.915779 3.462922 3.936067 0.000000 6 H 3.462913 3.936056 4.319228 4.892305 1.119822 7 H 2.739377 3.318024 3.757338 4.405298 1.119817 8 C 2.915105 2.486051 3.935921 3.462920 1.522945 9 H 3.935944 3.462936 4.893026 4.319252 2.180440 10 H 3.316041 2.738744 4.403608 3.757145 2.180412 11 C 1.526233 2.495824 2.173232 3.256642 1.526235 12 H 2.173070 2.751720 2.541444 3.279524 2.101122 13 H 2.101119 3.401166 2.424011 4.082723 2.173072 14 C 2.495811 1.526231 3.257369 2.173211 2.495819 15 H 3.401021 2.100896 4.083331 2.424071 3.446213 16 H 2.752364 2.173278 3.281345 2.541326 2.695082 6 7 8 9 10 6 H 0.000000 7 H 1.805782 0.000000 8 C 2.180404 2.180433 0.000000 9 H 2.298341 2.922556 1.119814 0.000000 10 H 2.923190 2.298343 1.119820 1.805762 0.000000 11 C 2.173206 2.173254 2.495815 3.257413 3.256621 12 H 2.433592 3.032826 2.695758 3.198694 3.674268 13 H 2.532204 2.503498 3.446069 4.148486 4.130356 14 C 3.256618 3.257404 1.526232 2.173253 2.173195 15 H 4.147799 4.131367 2.173280 2.532143 2.504026 16 H 3.196759 3.674236 2.100898 2.433777 3.032648 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.560640 2.436909 3.629345 0.000000 15 H 3.629330 3.441778 4.696948 1.070000 0.000000 16 H 2.436929 1.872061 3.441837 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.273470 0.762231 -0.382153 2 6 0 1.274845 -0.760716 -0.381504 3 1 0 2.223465 1.150967 0.065491 4 1 0 2.225112 -1.147362 0.067377 5 6 0 -1.206488 0.760714 -0.208284 6 1 0 -2.085133 1.147386 0.368317 7 1 0 -1.294179 1.148829 -1.255025 8 6 0 -1.205211 -0.762230 -0.208972 9 1 0 -2.083778 -1.150954 0.366353 10 1 0 -1.291187 -1.149512 -1.256167 11 6 0 0.083369 1.280354 0.420713 12 1 0 0.092602 0.936063 1.433767 13 1 0 0.143721 2.348556 0.406481 14 6 0 0.084942 -1.280285 0.420718 15 1 0 0.146979 -2.348390 0.406515 16 1 0 0.092838 -0.935998 1.433784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8291826 4.4792520 2.7427503 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8259327774 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.114786617657 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42394 -1.14127 -1.12245 -0.87663 -0.82638 Alpha occ. eigenvalues -- -0.66259 -0.61463 -0.61324 -0.52075 -0.49662 Alpha occ. eigenvalues -- -0.48324 -0.47698 -0.47659 -0.42454 -0.42134 Alpha occ. eigenvalues -- -0.40051 -0.32472 Alpha virt. eigenvalues -- -0.01412 0.13546 0.13977 0.14630 0.15540 Alpha virt. eigenvalues -- 0.15610 0.16093 0.16581 0.17205 0.17654 Alpha virt. eigenvalues -- 0.17655 0.18121 0.18273 0.18778 0.19540 Alpha virt. eigenvalues -- 0.19711 0.20090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174337 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174373 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.869925 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869848 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156625 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924592 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.910229 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.156631 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.924578 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.910233 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136511 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.910105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.917664 0.000000 0.000000 0.000000 14 C 0.000000 4.136593 0.000000 0.000000 15 H 0.000000 0.000000 0.917656 0.000000 16 H 0.000000 0.000000 0.000000 0.910101 Mulliken charges: 1 1 C -0.174337 2 C -0.174373 3 H 0.130075 4 H 0.130152 5 C -0.156625 6 H 0.075408 7 H 0.089771 8 C -0.156631 9 H 0.075422 10 H 0.089767 11 C -0.136511 12 H 0.089895 13 H 0.082336 14 C -0.136593 15 H 0.082344 16 H 0.089899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044261 2 C -0.044221 5 C 0.008554 8 C 0.008559 11 C 0.035719 14 C 0.035650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0663 Y= 0.0009 Z= 1.6065 Tot= 1.6079 N-N= 1.458259327774D+02 E-N=-2.473005220783D+02 KE=-2.150894960204D+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 -0.005598455 0.158261394 0.063393846 2 6 0.097021587 -0.125300167 0.063160499 3 1 -0.014685182 -0.014944828 -0.031456906 4 1 -0.020903071 0.002119043 -0.031448687 5 6 0.001043125 -0.000246995 0.000540651 6 1 0.000058662 0.000073608 -0.000186042 7 1 0.000216114 0.000396985 0.000020304 8 6 0.000617154 0.000874283 0.000516354 9 1 0.000095015 -0.000021765 -0.000181497 10 1 0.000421948 -0.000164992 0.000014850 11 6 -0.047345575 -0.007645731 -0.066162336 12 1 0.008595781 0.012109558 0.035768345 13 1 0.016246582 -0.033347601 -0.001827316 14 6 -0.041330346 -0.024390413 -0.066087959 15 1 -0.008814314 0.036038921 -0.001841144 16 1 0.014360977 -0.003811299 0.035777040 ------------------------------------------------------------------- Cartesian Forces: Max 0.158261394 RMS 0.040868137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118715035 RMS 0.018198447 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00443 0.00644 0.00986 0.02195 0.02246 Eigenvalues --- 0.03340 0.03674 0.04330 0.04944 0.04997 Eigenvalues --- 0.05438 0.06025 0.06306 0.06474 0.07900 Eigenvalues --- 0.07900 0.08466 0.08682 0.08782 0.09167 Eigenvalues --- 0.11468 0.12053 0.12131 0.18280 0.19789 Eigenvalues --- 0.22037 0.27255 0.27818 0.28358 0.29774 Eigenvalues --- 0.29837 0.30085 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.03353895D-01 EMin= 4.42764305D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.04597343 RMS(Int)= 0.00364070 Iteration 2 RMS(Cart)= 0.00391717 RMS(Int)= 0.00163868 Iteration 3 RMS(Cart)= 0.00001219 RMS(Int)= 0.00163864 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87795 -0.11872 0.00000 -0.20426 -0.20276 2.67519 R2 2.11615 -0.01315 0.00000 -0.02097 -0.02097 2.09518 R3 2.88416 -0.02009 0.00000 -0.03621 -0.03561 2.84855 R4 2.11615 -0.01316 0.00000 -0.02098 -0.02098 2.09518 R5 2.88416 -0.02008 0.00000 -0.03619 -0.03560 2.84856 R6 2.11616 0.00006 0.00000 0.00010 0.00010 2.11625 R7 2.11615 -0.00028 0.00000 -0.00044 -0.00044 2.11571 R8 2.87795 -0.00321 0.00000 0.00265 0.00114 2.87909 R9 2.88417 -0.00085 0.00000 0.00130 0.00077 2.88493 R10 2.11614 0.00006 0.00000 0.00010 0.00010 2.11624 R11 2.11615 -0.00027 0.00000 -0.00043 -0.00043 2.11572 R12 2.88416 -0.00086 0.00000 0.00130 0.00076 2.88492 R13 2.02201 0.03734 0.00000 0.05247 0.05247 2.07448 R14 2.02201 0.03657 0.00000 0.05138 0.05138 2.07339 R15 2.02201 0.03657 0.00000 0.05139 0.05139 2.07339 R16 2.02201 0.03734 0.00000 0.05248 0.05248 2.07448 A1 1.92432 0.00029 0.00000 0.03547 0.02739 1.95171 A2 1.91767 0.02188 0.00000 0.05968 0.05893 1.97659 A3 1.91068 0.01401 0.00000 0.07096 0.06518 1.97586 A4 1.92433 0.00029 0.00000 0.03547 0.02739 1.95172 A5 1.91766 0.02188 0.00000 0.05966 0.05891 1.97657 A6 1.91065 0.01400 0.00000 0.07097 0.06519 1.97584 A7 1.87568 -0.00036 0.00000 0.00042 0.00040 1.87608 A8 1.92430 0.00914 0.00000 0.02081 0.02110 1.94541 A9 1.91064 0.00034 0.00000 0.00057 0.00050 1.91114 A10 1.92435 -0.00831 0.00000 -0.03060 -0.03023 1.89411 A11 1.91071 0.00108 0.00000 -0.00848 -0.00809 1.90263 A12 1.91766 -0.00184 0.00000 0.01681 0.01541 1.93307 A13 1.92436 0.00912 0.00000 0.02079 0.02108 1.94544 A14 1.92431 -0.00831 0.00000 -0.03061 -0.03024 1.89407 A15 1.91767 -0.00181 0.00000 0.01685 0.01545 1.93312 A16 1.87566 -0.00036 0.00000 0.00042 0.00041 1.87606 A17 1.91071 0.00034 0.00000 0.00056 0.00050 1.91121 A18 1.91063 0.00107 0.00000 -0.00849 -0.00810 1.90253 A19 1.90352 -0.00656 0.00000 -0.00589 -0.00513 1.89839 A20 1.96285 -0.01368 0.00000 -0.04255 -0.04265 1.92019 A21 1.86286 0.01610 0.00000 0.04121 0.04123 1.90409 A22 1.86286 0.01334 0.00000 0.02962 0.02966 1.89252 A23 1.96285 -0.00710 0.00000 -0.01724 -0.01787 1.94498 A24 1.91063 -0.00298 0.00000 -0.00742 -0.00695 1.90368 A25 1.90353 -0.00659 0.00000 -0.00596 -0.00519 1.89834 A26 1.86256 0.01614 0.00000 0.04130 0.04133 1.90389 A27 1.96315 -0.01370 0.00000 -0.04260 -0.04270 1.92045 A28 1.96315 -0.00713 0.00000 -0.01735 -0.01798 1.94517 A29 1.86256 0.01338 0.00000 0.02975 0.02978 1.89234 A30 1.91063 -0.00298 0.00000 -0.00744 -0.00696 1.90367 D1 0.00095 -0.00001 0.00000 -0.00005 -0.00005 0.00090 D2 2.10836 0.03168 0.00000 0.14933 0.15012 2.25848 D3 -2.10649 -0.03171 0.00000 -0.14945 -0.15024 -2.25673 D4 0.00091 -0.00002 0.00000 -0.00006 -0.00006 0.00085 D5 -1.03920 0.00711 0.00000 0.05366 0.05437 -0.98484 D6 1.02375 0.01101 0.00000 0.06054 0.06202 1.08576 D7 3.11925 0.00981 0.00000 0.05329 0.05420 -3.10973 D8 3.12833 -0.01601 0.00000 -0.07317 -0.07525 3.05308 D9 -1.09190 -0.01211 0.00000 -0.06630 -0.06760 -1.15950 D10 1.00360 -0.01331 0.00000 -0.07355 -0.07542 0.92819 D11 1.03811 -0.00708 0.00000 -0.05354 -0.05425 0.98387 D12 -3.12015 -0.00982 0.00000 -0.05328 -0.05419 3.10884 D13 -1.02466 -0.01100 0.00000 -0.06050 -0.06198 -1.08664 D14 -3.12944 0.01603 0.00000 0.07328 0.07535 -3.05409 D15 -1.00452 0.01330 0.00000 0.07353 0.07540 -0.92912 D16 1.09097 0.01211 0.00000 0.06632 0.06762 1.15859 D17 0.00104 0.00000 0.00000 0.00000 0.00000 0.00103 D18 2.06934 0.00006 0.00000 -0.00558 -0.00558 2.06376 D19 -2.10647 -0.00510 0.00000 -0.02487 -0.02510 -2.13158 D20 -2.06728 -0.00006 0.00000 0.00555 0.00556 -2.06173 D21 0.00102 0.00000 0.00000 -0.00002 -0.00002 0.00100 D22 2.10839 -0.00516 0.00000 -0.01931 -0.01955 2.08885 D23 2.10841 0.00509 0.00000 0.02485 0.02509 2.13350 D24 -2.10647 0.00515 0.00000 0.01928 0.01951 -2.08696 D25 0.00090 -0.00001 0.00000 -0.00001 -0.00001 0.00089 D26 -3.12947 -0.01129 0.00000 -0.04316 -0.04327 3.11045 D27 1.02899 0.00096 0.00000 -0.00628 -0.00646 1.02253 D28 -1.06652 0.00010 0.00000 -0.00633 -0.00642 -1.07294 D29 -1.07758 -0.01089 0.00000 -0.04727 -0.04718 -1.12476 D30 3.08088 0.00136 0.00000 -0.01038 -0.01037 3.07051 D31 0.98537 0.00049 0.00000 -0.01044 -0.01034 0.97504 D32 1.03812 -0.02165 0.00000 -0.07990 -0.08003 0.95809 D33 -1.08661 -0.00940 0.00000 -0.04302 -0.04323 -1.12983 D34 3.10107 -0.01026 0.00000 -0.04307 -0.04319 3.05788 D35 -1.03920 0.02165 0.00000 0.07990 0.08004 -0.95916 D36 -3.10197 0.01026 0.00000 0.04307 0.04318 -3.05879 D37 1.08572 0.00939 0.00000 0.04300 0.04321 1.12893 D38 3.12827 0.01129 0.00000 0.04317 0.04327 -3.11164 D39 1.06549 -0.00010 0.00000 0.00633 0.00642 1.07191 D40 -1.03000 -0.00097 0.00000 0.00627 0.00645 -1.02355 D41 1.07641 0.01090 0.00000 0.04728 0.04719 1.12360 D42 -0.98636 -0.00049 0.00000 0.01044 0.01034 -0.97603 D43 -3.08185 -0.00136 0.00000 0.01038 0.01037 -3.07149 Item Value Threshold Converged? Maximum Force 0.118715 0.000450 NO RMS Force 0.018198 0.000300 NO Maximum Displacement 0.138342 0.001800 NO RMS Displacement 0.046513 0.001200 NO Predicted change in Energy=-5.725167D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.755885 -0.194789 0.049202 2 6 0 -2.237147 1.136547 0.049855 3 1 0 -2.200716 -0.794290 0.868951 4 1 0 -2.961541 1.312586 0.870541 5 6 0 0.241948 0.470047 -1.235491 6 1 0 1.360900 0.439287 -1.268878 7 1 0 -0.136432 -0.045434 -2.154500 8 6 0 -0.276621 1.902629 -1.235834 9 1 0 0.563323 2.642489 -1.270482 10 1 0 -0.898003 2.055730 -2.154490 11 6 0 -0.252049 -0.283873 -0.003335 12 1 0 0.183583 0.185245 0.888429 13 1 0 0.044130 -1.339891 -0.033852 14 6 0 -1.137904 2.166628 -0.003311 15 1 0 -1.585646 3.167845 -0.033671 16 1 0 -0.502385 2.084764 0.888042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415652 0.000000 3 H 1.108722 2.097708 0.000000 4 H 2.097709 1.108720 2.240041 0.000000 5 C 2.466531 2.870932 3.463211 3.925249 0.000000 6 H 3.442925 3.895019 4.333259 4.901352 1.119873 7 H 2.738838 3.266384 3.736751 4.356183 1.119584 8 C 2.870314 2.466483 3.925001 3.463201 1.523551 9 H 3.894925 3.442933 4.901891 4.333277 2.196363 10 H 3.264515 2.738127 4.354408 3.736477 2.158342 11 C 1.507387 2.441523 2.195157 3.263998 1.526642 12 H 2.147152 2.732786 2.577741 3.341111 2.143724 13 H 2.134996 3.368082 2.480336 4.109455 2.181500 14 C 2.441505 1.507392 3.264575 2.195144 2.510108 15 H 3.367960 2.134854 4.109933 2.480458 3.473122 16 H 2.733364 2.147341 3.342700 2.577598 2.769609 6 7 8 9 10 6 H 0.000000 7 H 1.805902 0.000000 8 C 2.196347 2.158368 0.000000 9 H 2.343124 2.914803 1.119866 0.000000 10 H 2.915449 2.234923 1.119591 1.805888 0.000000 11 C 2.173974 2.167424 2.510069 3.291517 3.243218 12 H 2.470746 3.068393 2.770143 3.292894 3.732010 13 H 2.534688 2.491057 3.472979 4.202162 4.112781 14 C 3.290803 3.244037 1.526635 2.174014 2.167354 15 H 4.201534 4.113793 2.181630 2.534515 2.491490 16 H 3.291159 3.732121 2.143594 2.471036 3.068283 11 12 13 14 15 11 C 0.000000 12 H 1.097766 0.000000 13 H 1.097191 1.787761 0.000000 14 C 2.605703 2.543109 3.700515 0.000000 15 H 3.700507 3.588362 4.793313 1.097192 0.000000 16 H 2.543160 2.019585 3.588430 1.097769 1.787756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.255226 0.708754 -0.351127 2 6 0 1.256665 -0.706897 -0.350572 3 1 0 2.234926 1.122066 -0.037079 4 1 0 2.236917 -1.117974 -0.035320 5 6 0 -1.205787 0.760848 -0.194687 6 1 0 -2.078331 1.169525 0.376072 7 1 0 -1.298783 1.116909 -1.252061 8 6 0 -1.204295 -0.762702 -0.195328 9 1 0 -2.076609 -1.173598 0.374174 10 1 0 -1.295538 -1.118012 -1.253115 11 6 0 0.091411 1.302909 0.400359 12 1 0 0.137538 1.009879 1.457286 13 1 0 0.138954 2.396755 0.329164 14 6 0 0.093404 -1.302793 0.400401 15 1 0 0.142876 -2.396556 0.329228 16 1 0 0.138305 -1.009707 1.457369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8729113 4.5632380 2.7569905 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1001508359 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000008 -0.003717 -0.000070 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.591395030534E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0027 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 0.003765614 0.086236322 0.052461608 2 6 0.058148693 -0.063918429 0.052328754 3 1 -0.010414939 -0.019097066 -0.024826658 4 1 -0.020267839 0.008037230 -0.024820512 5 6 0.001542834 0.000147549 0.003105104 6 1 -0.000730538 0.001696837 0.000283408 7 1 0.001077119 -0.001774658 -0.000697265 8 6 0.001265244 0.000888655 0.003079769 9 1 0.000528066 -0.001772386 0.000288998 10 1 -0.000306970 0.002054140 -0.000702501 11 6 -0.024557116 -0.009167429 -0.045265092 12 1 0.004211220 0.003973176 0.016762886 13 1 0.007611938 -0.013678595 -0.001776703 14 6 -0.024765571 -0.008651154 -0.045202604 15 1 -0.002880401 0.015391450 -0.001787695 16 1 0.005772647 -0.000365643 0.016768500 ------------------------------------------------------------------- Cartesian Forces: Max 0.086236322 RMS 0.024674105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049157583 RMS 0.009634338 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.56D-02 DEPred=-5.73D-02 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 5.0454D-01 1.3838D+00 Trust test= 9.72D-01 RLast= 4.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00607 0.00951 0.01776 0.01905 Eigenvalues --- 0.02952 0.03551 0.04170 0.04941 0.04974 Eigenvalues --- 0.05385 0.06035 0.06415 0.06671 0.08038 Eigenvalues --- 0.08043 0.08699 0.08705 0.09223 0.09278 Eigenvalues --- 0.12101 0.12299 0.12362 0.18753 0.20015 Eigenvalues --- 0.22173 0.27735 0.28347 0.28413 0.29695 Eigenvalues --- 0.29815 0.31012 0.31571 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.33101 0.37023 0.37230 Eigenvalues --- 0.37230 0.37600 RFO step: Lambda=-2.50928308D-02 EMin= 4.43108697D-03 Quartic linear search produced a step of 1.02389. Iteration 1 RMS(Cart)= 0.08444129 RMS(Int)= 0.02916864 Iteration 2 RMS(Cart)= 0.02020195 RMS(Int)= 0.00991434 Iteration 3 RMS(Cart)= 0.00120137 RMS(Int)= 0.00983202 Iteration 4 RMS(Cart)= 0.00000920 RMS(Int)= 0.00983201 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00983201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67519 -0.04916 -0.20760 0.08961 -0.11030 2.56489 R2 2.09518 -0.00385 -0.02147 0.01864 -0.00283 2.09235 R3 2.84855 -0.00786 -0.03646 0.01686 -0.01613 2.83242 R4 2.09518 -0.00385 -0.02148 0.01864 -0.00284 2.09234 R5 2.84856 -0.00785 -0.03645 0.01684 -0.01613 2.83243 R6 2.11625 -0.00078 0.00010 -0.00449 -0.00439 2.11186 R7 2.11571 0.00103 -0.00045 0.00646 0.00601 2.12172 R8 2.87909 -0.00225 0.00117 0.00187 -0.00465 2.87444 R9 2.88493 -0.00232 0.00079 -0.00903 -0.01126 2.87367 R10 2.11624 -0.00078 0.00010 -0.00449 -0.00439 2.11185 R11 2.11572 0.00103 -0.00044 0.00646 0.00602 2.12174 R12 2.88492 -0.00232 0.00078 -0.00901 -0.01124 2.87368 R13 2.07448 0.01699 0.05372 -0.01620 0.03753 2.11200 R14 2.07339 0.01527 0.05261 -0.02229 0.03032 2.10371 R15 2.07339 0.01527 0.05261 -0.02229 0.03032 2.10371 R16 2.07448 0.01698 0.05373 -0.01621 0.03751 2.11200 A1 1.95171 0.00552 0.02805 0.14455 0.13007 2.08178 A2 1.97659 0.01075 0.06033 0.01398 0.06373 2.04032 A3 1.97586 0.00661 0.06674 0.04634 0.06894 2.04480 A4 1.95172 0.00552 0.02805 0.14455 0.13007 2.08179 A5 1.97657 0.01074 0.06032 0.01393 0.06368 2.04024 A6 1.97584 0.00661 0.06675 0.04638 0.06899 2.04483 A7 1.87608 0.00008 0.00041 -0.00366 -0.00444 1.87165 A8 1.94541 0.00413 0.02161 -0.01412 0.00844 1.95385 A9 1.91114 0.00007 0.00052 -0.00247 -0.00048 1.91067 A10 1.89411 -0.00474 -0.03096 -0.00060 -0.02792 1.86619 A11 1.90263 -0.00058 -0.00828 -0.01391 -0.01945 1.88318 A12 1.93307 0.00088 0.01578 0.03345 0.04057 1.97364 A13 1.94544 0.00412 0.02158 -0.01414 0.00840 1.95384 A14 1.89407 -0.00474 -0.03096 -0.00059 -0.02791 1.86616 A15 1.93312 0.00089 0.01582 0.03345 0.04061 1.97373 A16 1.87606 0.00008 0.00042 -0.00366 -0.00443 1.87163 A17 1.91121 0.00008 0.00051 -0.00247 -0.00047 1.91074 A18 1.90253 -0.00059 -0.00829 -0.01391 -0.01947 1.88306 A19 1.89839 -0.00030 -0.00525 0.02968 0.02945 1.92785 A20 1.92019 -0.00953 -0.04367 -0.02036 -0.06408 1.85612 A21 1.90409 0.00961 0.04221 0.01756 0.05783 1.96191 A22 1.89252 0.00679 0.03036 -0.00668 0.02293 1.91544 A23 1.94498 -0.00563 -0.01830 -0.01533 -0.03664 1.90834 A24 1.90368 -0.00119 -0.00712 -0.00540 -0.01067 1.89301 A25 1.89834 -0.00031 -0.00532 0.02963 0.02936 1.92770 A26 1.90389 0.00963 0.04231 0.01759 0.05795 1.96184 A27 1.92045 -0.00954 -0.04372 -0.02040 -0.06417 1.85628 A28 1.94517 -0.00566 -0.01841 -0.01541 -0.03682 1.90835 A29 1.89234 0.00682 0.03049 -0.00656 0.02317 1.91551 A30 1.90367 -0.00119 -0.00713 -0.00538 -0.01066 1.89302 D1 0.00090 -0.00001 -0.00006 -0.00021 -0.00027 0.00063 D2 2.25848 0.02342 0.15371 0.20431 0.37062 2.62910 D3 -2.25673 -0.02345 -0.15383 -0.20475 -0.37119 -2.62792 D4 0.00085 -0.00002 -0.00007 -0.00023 -0.00030 0.00055 D5 -0.98484 0.00838 0.05567 0.07502 0.13252 -0.85231 D6 1.08576 0.01086 0.06350 0.07279 0.13934 1.22510 D7 -3.10973 0.00955 0.05549 0.06467 0.12073 -2.98900 D8 3.05308 -0.01488 -0.07704 -0.18230 -0.26180 2.79128 D9 -1.15950 -0.01240 -0.06921 -0.18453 -0.25499 -1.41449 D10 0.92819 -0.01370 -0.07722 -0.19265 -0.27359 0.65460 D11 0.98387 -0.00835 -0.05554 -0.07467 -0.13206 0.85181 D12 3.10884 -0.00956 -0.05549 -0.06444 -0.12050 2.98834 D13 -1.08664 -0.01086 -0.06346 -0.07254 -0.13906 -1.22570 D14 -3.05409 0.01490 0.07715 0.18262 0.26222 -2.79187 D15 -0.92912 0.01370 0.07720 0.19285 0.27378 -0.65534 D16 1.15859 0.01240 0.06923 0.18475 0.25522 1.41381 D17 0.00103 0.00000 0.00000 -0.00003 -0.00003 0.00100 D18 2.06376 -0.00043 -0.00571 -0.01323 -0.01787 2.04589 D19 -2.13158 -0.00359 -0.02570 -0.01056 -0.03567 -2.16724 D20 -2.06173 0.00043 0.00569 0.01318 0.01779 -2.04393 D21 0.00100 0.00000 -0.00002 -0.00002 -0.00004 0.00096 D22 2.08885 -0.00316 -0.02001 0.00265 -0.01784 2.07101 D23 2.13350 0.00358 0.02569 0.01050 0.03559 2.16909 D24 -2.08696 0.00315 0.01998 -0.00270 0.01775 -2.06921 D25 0.00089 0.00000 -0.00001 -0.00003 -0.00004 0.00085 D26 3.11045 -0.00815 -0.04430 -0.05834 -0.10173 3.00872 D27 1.02253 -0.00045 -0.00661 -0.04707 -0.05483 0.96770 D28 -1.07294 0.00008 -0.00658 -0.02668 -0.03374 -1.10669 D29 -1.12476 -0.00835 -0.04831 -0.07218 -0.11830 -1.24306 D30 3.07051 -0.00065 -0.01062 -0.06092 -0.07140 2.99910 D31 0.97504 -0.00012 -0.01058 -0.04053 -0.05032 0.92472 D32 0.95809 -0.01401 -0.08194 -0.06131 -0.14086 0.81723 D33 -1.12983 -0.00631 -0.04426 -0.05004 -0.09397 -1.22380 D34 3.05788 -0.00578 -0.04422 -0.02965 -0.07288 2.98500 D35 -0.95916 0.01401 0.08195 0.06129 0.14085 -0.81831 D36 -3.05879 0.00578 0.04422 0.02968 0.07290 -2.98589 D37 1.12893 0.00631 0.04424 0.05002 0.09393 1.22286 D38 -3.11164 0.00815 0.04431 0.05833 0.10173 -3.00992 D39 1.07191 -0.00008 0.00657 0.02672 0.03378 1.10569 D40 -1.02355 0.00045 0.00660 0.04706 0.05481 -0.96874 D41 1.12360 0.00835 0.04832 0.07218 0.11830 1.24190 D42 -0.97603 0.00012 0.01058 0.04056 0.05035 -0.92568 D43 -3.07149 0.00065 0.01061 0.06090 0.07138 -3.00010 Item Value Threshold Converged? Maximum Force 0.049158 0.000450 NO RMS Force 0.009634 0.000300 NO Maximum Displacement 0.313511 0.001800 NO RMS Displacement 0.089357 0.001200 NO Predicted change in Energy=-5.745479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702987 -0.144684 0.194602 2 6 0 -2.164415 1.131758 0.195022 3 1 0 -2.231192 -0.911590 0.793600 4 1 0 -3.060421 1.383431 0.794826 5 6 0 0.244191 0.472162 -1.212628 6 1 0 1.359497 0.431638 -1.270602 7 1 0 -0.155249 -0.020194 -2.139255 8 6 0 -0.273503 1.902443 -1.212885 9 1 0 0.557441 2.647384 -1.272036 10 1 0 -0.896263 2.024442 -2.139122 11 6 0 -0.230721 -0.333525 -0.013544 12 1 0 0.268565 0.039909 0.914003 13 1 0 0.044071 -1.402907 -0.155694 14 6 0 -1.153278 2.218366 -0.013439 15 1 0 -1.625927 3.216219 -0.155528 16 1 0 -0.530257 2.250666 0.913857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357284 0.000000 3 H 1.107223 2.130264 0.000000 4 H 2.130265 1.107218 2.440235 0.000000 5 C 2.480382 2.866692 3.473793 3.972498 0.000000 6 H 3.443513 3.880229 4.354106 4.970672 1.117547 7 H 2.803191 3.288250 3.702129 4.361080 1.122766 8 C 2.866212 2.480264 3.972066 3.473786 1.521088 9 H 3.880232 3.443528 4.970877 4.354127 2.198464 10 H 3.286666 2.802378 4.359263 3.701692 2.137428 11 C 1.498851 2.435104 2.233277 3.407141 1.520682 12 H 2.106806 2.761967 2.677430 3.591852 2.170252 13 H 2.181295 3.380080 2.513836 4.278439 2.161722 14 C 2.435050 1.498857 3.407321 2.233294 2.537755 15 H 3.379970 2.181246 4.278551 2.513973 3.484917 16 H 2.762305 2.106930 3.592702 2.677312 2.878330 6 7 8 9 10 6 H 0.000000 7 H 1.803653 0.000000 8 C 2.198474 2.137447 0.000000 9 H 2.356444 2.894126 1.117544 0.000000 10 H 2.894790 2.174773 1.122777 1.803649 0.000000 11 C 2.166670 2.150004 2.537677 3.330288 3.243615 12 H 2.473071 3.083117 2.878632 3.414841 3.823188 13 H 2.517721 2.426136 3.484802 4.232567 4.070004 14 C 3.329699 3.244428 1.520685 2.166722 2.149929 15 H 4.232026 4.070926 2.161727 2.517391 2.426394 16 H 3.413487 3.823471 2.170303 2.473580 3.083151 11 12 13 14 15 11 C 0.000000 12 H 1.117624 0.000000 13 H 1.113236 1.810074 0.000000 14 C 2.713533 2.761786 3.816739 0.000000 15 H 3.816732 3.849927 4.911743 1.113237 0.000000 16 H 2.761855 2.350652 3.849986 1.117620 1.810074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.269329 0.681472 -0.266534 2 6 0 1.272599 -0.675807 -0.266169 3 1 0 2.233382 1.225276 -0.237861 4 1 0 2.239233 -1.214951 -0.236599 5 6 0 -1.208295 0.757827 -0.177946 6 1 0 -2.074438 1.173188 0.393179 7 1 0 -1.326191 1.084781 -1.245563 8 6 0 -1.204571 -0.763256 -0.178489 9 1 0 -2.069241 -1.183249 0.391472 10 1 0 -1.319849 -1.089983 -1.246473 11 6 0 0.084075 1.356961 0.354307 12 1 0 0.159289 1.175697 1.454566 13 1 0 0.081167 2.456061 0.177486 14 6 0 0.090220 -1.356565 0.354412 15 1 0 0.092348 -2.455669 0.177602 16 1 0 0.164162 -1.174950 1.454696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7871091 4.6145814 2.6821322 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6500325484 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000492 -0.000737 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.854125222278E-02 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0004 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 0.008156042 0.020629206 0.029651944 2 6 0.019519686 -0.010660501 0.029626810 3 1 -0.002043977 -0.004350226 -0.018130703 4 1 -0.004381812 0.002045634 -0.018147562 5 6 -0.002729139 -0.000211472 0.000451004 6 1 0.000736595 0.002457549 0.000939488 7 1 0.002188937 -0.002485200 -0.000930956 8 6 -0.002237525 -0.001573480 0.000437362 9 1 0.002140291 -0.001416495 0.000943742 10 1 0.000092513 0.003310932 -0.000933529 11 6 -0.013919771 0.000013993 -0.015931408 12 1 0.003871328 0.000034971 0.003836053 13 1 -0.000712457 -0.003810486 0.000132911 14 6 -0.010698048 -0.008904816 -0.015910821 15 1 -0.002979789 0.002477535 0.000134101 16 1 0.002997125 0.002442857 0.003831564 ------------------------------------------------------------------- Cartesian Forces: Max 0.029651944 RMS 0.009667548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011082401 RMS 0.003683256 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.06D-02 DEPred=-5.75D-02 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 8.4853D-01 3.0519D+00 Trust test= 8.81D-01 RLast= 1.02D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00547 0.00802 0.00929 0.01705 Eigenvalues --- 0.02667 0.03530 0.03837 0.04831 0.04978 Eigenvalues --- 0.05327 0.05967 0.06278 0.07365 0.08415 Eigenvalues --- 0.08467 0.08933 0.08966 0.09718 0.10942 Eigenvalues --- 0.12264 0.13629 0.14113 0.19197 0.20404 Eigenvalues --- 0.21993 0.27694 0.28120 0.28465 0.28486 Eigenvalues --- 0.29972 0.30485 0.31579 0.31582 0.31582 Eigenvalues --- 0.31582 0.31695 0.31951 0.35860 0.37230 Eigenvalues --- 0.37230 0.37315 RFO step: Lambda=-1.16380950D-02 EMin= 4.44005470D-03 Quartic linear search produced a step of 0.89528. Iteration 1 RMS(Cart)= 0.07013706 RMS(Int)= 0.05786144 Iteration 2 RMS(Cart)= 0.03875095 RMS(Int)= 0.01768305 Iteration 3 RMS(Cart)= 0.00341643 RMS(Int)= 0.01731463 Iteration 4 RMS(Cart)= 0.00004320 RMS(Int)= 0.01731457 Iteration 5 RMS(Cart)= 0.00000123 RMS(Int)= 0.01731457 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.01731457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56489 -0.01108 -0.09875 0.08135 -0.00599 2.55890 R2 2.09235 -0.00582 -0.00254 -0.02246 -0.02500 2.06735 R3 2.83242 -0.00738 -0.01444 -0.02397 -0.03303 2.79939 R4 2.09234 -0.00582 -0.00254 -0.02245 -0.02500 2.06734 R5 2.83243 -0.00737 -0.01444 -0.02396 -0.03299 2.79943 R6 2.11186 0.00060 -0.00393 0.00642 0.00249 2.11435 R7 2.12172 0.00108 0.00538 0.00208 0.00746 2.12919 R8 2.87444 -0.00198 -0.00417 0.00550 -0.01008 2.86436 R9 2.87367 -0.00120 -0.01008 0.00577 -0.00898 2.86469 R10 2.11185 0.00060 -0.00393 0.00642 0.00249 2.11434 R11 2.12174 0.00108 0.00539 0.00207 0.00746 2.12920 R12 2.87368 -0.00120 -0.01007 0.00572 -0.00901 2.86467 R13 2.11200 0.00492 0.03360 -0.02239 0.01121 2.12321 R14 2.10371 0.00347 0.02714 -0.02397 0.00317 2.10689 R15 2.10371 0.00347 0.02715 -0.02397 0.00318 2.10689 R16 2.11200 0.00492 0.03359 -0.02241 0.01118 2.12318 A1 2.08178 0.00240 0.11645 0.04662 0.08825 2.17003 A2 2.04032 0.00273 0.05706 -0.01557 0.02295 2.06328 A3 2.04480 -0.00002 0.06172 0.01844 0.00399 2.04879 A4 2.08179 0.00239 0.11645 0.04663 0.08824 2.17003 A5 2.04024 0.00274 0.05701 -0.01549 0.02299 2.06324 A6 2.04483 -0.00002 0.06176 0.01846 0.00401 2.04884 A7 1.87165 -0.00022 -0.00397 -0.00483 -0.01058 1.86107 A8 1.95385 0.00073 0.00756 -0.03811 -0.03061 1.92324 A9 1.91067 0.00051 -0.00043 -0.00920 -0.00600 1.90467 A10 1.86619 -0.00057 -0.02500 0.04561 0.02768 1.89387 A11 1.88318 -0.00033 -0.01741 0.01540 0.00106 1.88424 A12 1.97364 -0.00019 0.03632 -0.00539 0.01820 1.99184 A13 1.95384 0.00073 0.00752 -0.03806 -0.03060 1.92323 A14 1.86616 -0.00057 -0.02499 0.04564 0.02773 1.89389 A15 1.97373 -0.00019 0.03636 -0.00551 0.01811 1.99183 A16 1.87163 -0.00022 -0.00396 -0.00481 -0.01055 1.86109 A17 1.91074 0.00051 -0.00042 -0.00920 -0.00598 1.90476 A18 1.88306 -0.00033 -0.01743 0.01542 0.00106 1.88413 A19 1.92785 0.00056 0.02637 -0.00734 0.03064 1.95848 A20 1.85612 -0.00197 -0.05737 0.06362 0.00664 1.86275 A21 1.96191 0.00138 0.05177 -0.06516 -0.02044 1.94148 A22 1.91544 0.00169 0.02053 -0.01879 -0.00264 1.91281 A23 1.90834 -0.00119 -0.03280 0.02867 -0.00698 1.90136 A24 1.89301 -0.00044 -0.00955 -0.00037 -0.00777 1.88524 A25 1.92770 0.00056 0.02629 -0.00734 0.03059 1.95829 A26 1.96184 0.00139 0.05188 -0.06520 -0.02038 1.94145 A27 1.85628 -0.00198 -0.05745 0.06366 0.00659 1.86287 A28 1.90835 -0.00120 -0.03297 0.02878 -0.00703 1.90132 A29 1.91551 0.00170 0.02074 -0.01894 -0.00258 1.91293 A30 1.89302 -0.00044 -0.00954 -0.00036 -0.00774 1.88528 D1 0.00063 -0.00001 -0.00024 -0.00033 -0.00058 0.00005 D2 2.62910 0.01040 0.33181 0.10564 0.46112 3.09022 D3 -2.62792 -0.01041 -0.33232 -0.10608 -0.46209 -3.09001 D4 0.00055 -0.00001 -0.00027 -0.00011 -0.00039 0.00016 D5 -0.85231 0.00285 0.11865 -0.02980 0.08540 -0.76691 D6 1.22510 0.00402 0.12474 -0.01879 0.10355 1.32864 D7 -2.98900 0.00301 0.10809 -0.01561 0.08696 -2.90204 D8 2.79128 -0.00802 -0.23439 -0.14199 -0.36868 2.42260 D9 -1.41449 -0.00686 -0.22829 -0.13098 -0.35054 -1.76503 D10 0.65460 -0.00787 -0.24494 -0.12779 -0.36713 0.28747 D11 0.85181 -0.00284 -0.11823 0.02999 -0.08481 0.76700 D12 2.98834 -0.00301 -0.10788 0.01594 -0.08643 2.90191 D13 -1.22570 -0.00401 -0.12450 0.01913 -0.10297 -1.32867 D14 -2.79187 0.00804 0.23476 0.14240 0.36945 -2.42242 D15 -0.65534 0.00787 0.24511 0.12834 0.36784 -0.28751 D16 1.41381 0.00687 0.22849 0.13154 0.35130 1.76510 D17 0.00100 0.00000 -0.00003 -0.00010 -0.00013 0.00087 D18 2.04589 -0.00022 -0.01600 0.00100 -0.01331 2.03258 D19 -2.16724 -0.00110 -0.03193 0.04653 0.01808 -2.14916 D20 -2.04393 0.00022 0.01593 -0.00111 0.01312 -2.03081 D21 0.00096 0.00000 -0.00004 -0.00002 -0.00006 0.00089 D22 2.07101 -0.00089 -0.01597 0.04551 0.03133 2.10234 D23 2.16909 0.00110 0.03186 -0.04667 -0.01830 2.15079 D24 -2.06921 0.00088 0.01589 -0.04557 -0.03148 -2.10069 D25 0.00085 0.00000 -0.00004 -0.00004 -0.00009 0.00076 D26 3.00872 -0.00302 -0.09107 -0.02738 -0.11510 2.89362 D27 0.96770 -0.00196 -0.04909 -0.08939 -0.14027 0.82742 D28 -1.10669 -0.00171 -0.03021 -0.09498 -0.12514 -1.23183 D29 -1.24306 -0.00319 -0.10591 -0.02951 -0.13023 -1.37328 D30 2.99910 -0.00213 -0.06393 -0.09152 -0.15540 2.84370 D31 0.92472 -0.00188 -0.04505 -0.09711 -0.14027 0.78445 D32 0.81723 -0.00423 -0.12611 0.03386 -0.08355 0.73367 D33 -1.22380 -0.00317 -0.08413 -0.02816 -0.10873 -1.33253 D34 2.98500 -0.00292 -0.06525 -0.03375 -0.09359 2.89141 D35 -0.81831 0.00423 0.12610 -0.03381 0.08357 -0.73474 D36 -2.98589 0.00292 0.06526 0.03375 0.09361 -2.89229 D37 1.22286 0.00317 0.08409 0.02816 0.10870 1.33156 D38 -3.00992 0.00302 0.09107 0.02745 0.11516 -2.89476 D39 1.10569 0.00171 0.03024 0.09501 0.12520 1.23088 D40 -0.96874 0.00196 0.04907 0.08942 0.14029 -0.82845 D41 1.24190 0.00319 0.10591 0.02953 0.13024 1.37215 D42 -0.92568 0.00188 0.04508 0.09710 0.14028 -0.78539 D43 -3.00010 0.00213 0.06391 0.09151 0.15537 -2.84473 Item Value Threshold Converged? Maximum Force 0.011082 0.000450 NO RMS Force 0.003683 0.000300 NO Maximum Displacement 0.298371 0.001800 NO RMS Displacement 0.087319 0.001200 NO Predicted change in Energy=-1.889082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638935 -0.119905 0.351355 2 6 0 -2.099308 1.153547 0.351524 3 1 0 -2.235241 -0.991625 0.636567 4 1 0 -3.115151 1.442369 0.636934 5 6 0 0.218424 0.465715 -1.197101 6 1 0 1.335574 0.459263 -1.258698 7 1 0 -0.158675 -0.051315 -2.124445 8 6 0 -0.297380 1.891005 -1.197314 9 1 0 0.556862 2.610867 -1.259931 10 1 0 -0.918726 2.046450 -2.124284 11 6 0 -0.217646 -0.350819 0.003382 12 1 0 0.387766 -0.052903 0.901766 13 1 0 -0.022170 -1.429071 -0.202040 14 6 0 -1.154267 2.239972 0.003511 15 1 0 -1.693519 3.193975 -0.201752 16 1 0 -0.498053 2.397995 0.901701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354113 0.000000 3 H 1.093994 2.168291 0.000000 4 H 2.168287 1.093990 2.588159 0.000000 5 C 2.488062 2.871103 3.392145 3.928137 0.000000 6 H 3.431532 3.856586 4.295093 4.936483 1.118865 7 H 2.885388 3.368705 3.580433 4.312431 1.126717 8 C 2.870872 2.487908 3.927847 3.391987 1.515753 9 H 3.856797 3.431590 4.936648 4.295017 2.172594 10 H 3.367578 2.884558 4.311080 3.579598 2.156734 11 C 1.481374 2.434126 2.209580 3.465897 1.515930 12 H 2.101181 2.818479 2.798517 3.817906 2.168614 13 H 2.152694 3.360186 2.406721 4.302973 2.153659 14 C 2.434116 1.481397 3.465903 2.209630 2.544355 15 H 3.360164 2.152702 4.302962 2.406773 3.477017 16 H 2.818566 2.101277 3.818068 2.798665 2.941431 6 7 8 9 10 6 H 0.000000 7 H 1.800830 0.000000 8 C 2.172600 2.156715 0.000000 9 H 2.288185 2.889047 1.118862 0.000000 10 H 2.889683 2.231210 1.126724 1.800842 0.000000 11 C 2.159067 2.149611 2.544367 3.311707 3.281063 12 H 2.414178 3.075151 2.941826 3.434704 3.907836 13 H 2.554565 2.369069 3.476955 4.216101 4.071619 14 C 3.311103 3.281676 1.515920 2.159123 2.149521 15 H 4.215588 4.072395 2.153619 2.554207 2.369229 16 H 3.433393 3.907923 2.168680 2.414708 3.075246 11 12 13 14 15 11 C 0.000000 12 H 1.123553 0.000000 13 H 1.114916 1.811153 0.000000 14 C 2.754897 2.905513 3.845227 0.000000 15 H 3.845236 4.011448 4.915888 1.114920 0.000000 16 H 2.905440 2.606065 4.011377 1.123536 1.811169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.672992 1.289974 -0.182600 2 6 0 0.681114 1.285778 -0.182416 3 1 0 -1.287345 2.139936 -0.493978 4 1 0 1.300802 2.131933 -0.493581 5 6 0 -0.761621 -1.196508 -0.180284 6 1 0 -1.150244 -2.053423 0.425131 7 1 0 -1.120122 -1.358758 -1.236049 8 6 0 0.754125 -1.201058 -0.180707 9 1 0 1.137929 -2.060817 0.423743 10 1 0 1.111080 -1.364511 -1.236820 11 6 0 -1.377192 0.091558 0.329622 12 1 0 -1.302780 0.127019 1.450148 13 1 0 -2.457610 0.109820 0.055032 14 6 0 1.377692 0.082896 0.329824 15 1 0 2.458255 0.094421 0.055419 16 1 0 1.303271 0.118542 1.450326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7313145 4.6660021 2.6544835 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5538449532 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709017 0.000111 -0.000094 -0.705192 Ang= 89.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.981346649763E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9995 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 -0.008279308 0.020123569 0.000957258 2 6 0.006512064 -0.020759670 0.000953899 3 1 -0.002810054 0.000077237 -0.000443326 4 1 -0.002111036 -0.001853398 -0.000445716 5 6 -0.001862495 -0.001439110 -0.003903498 6 1 0.001390553 0.000470126 0.000693465 7 1 0.001204476 0.000832632 0.001083648 8 6 -0.002352980 -0.000086239 -0.003911943 9 1 0.001368725 0.000529165 0.000695494 10 1 0.001464144 0.000130535 0.001080102 11 6 0.000814527 0.000578433 0.001049224 12 1 0.003339675 -0.000596469 0.000416751 13 1 0.000395675 -0.003979856 0.000152628 14 6 0.000976380 0.000069082 0.001046009 15 1 -0.002239074 0.003313373 0.000159445 16 1 0.002188729 0.002590588 0.000416560 ------------------------------------------------------------------- Cartesian Forces: Max 0.020759670 RMS 0.004738978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018530228 RMS 0.002499615 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.84D-02 DEPred=-1.89D-02 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.25D+00 DXNew= 1.4270D+00 3.7600D+00 Trust test= 9.72D-01 RLast= 1.25D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00445 0.00587 0.00691 0.01669 Eigenvalues --- 0.02587 0.03410 0.03738 0.04588 0.04906 Eigenvalues --- 0.05215 0.05861 0.06018 0.07702 0.08607 Eigenvalues --- 0.08621 0.09234 0.09250 0.09877 0.11657 Eigenvalues --- 0.12320 0.15402 0.15963 0.19180 0.20485 Eigenvalues --- 0.21760 0.26142 0.27666 0.28517 0.28619 Eigenvalues --- 0.29977 0.30905 0.31582 0.31582 0.31582 Eigenvalues --- 0.31586 0.31764 0.32603 0.35667 0.37230 Eigenvalues --- 0.37230 0.37356 RFO step: Lambda=-2.32582094D-03 EMin= 4.44066754D-03 Quartic linear search produced a step of 0.06470. Iteration 1 RMS(Cart)= 0.01886276 RMS(Int)= 0.00073703 Iteration 2 RMS(Cart)= 0.00028825 RMS(Int)= 0.00068404 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00068404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55890 -0.01853 -0.00039 -0.06544 -0.06543 2.49348 R2 2.06735 0.00135 -0.00162 0.00422 0.00260 2.06995 R3 2.79939 0.00515 -0.00214 0.01578 0.01384 2.81323 R4 2.06734 0.00135 -0.00162 0.00422 0.00260 2.06994 R5 2.79943 0.00513 -0.00213 0.01573 0.01379 2.81323 R6 2.11435 0.00135 0.00016 0.00406 0.00422 2.11857 R7 2.12919 -0.00168 0.00048 -0.00438 -0.00390 2.12529 R8 2.86436 0.00145 -0.00065 0.00629 0.00524 2.86959 R9 2.86469 0.00241 -0.00058 0.00752 0.00678 2.87147 R10 2.11434 0.00135 0.00016 0.00405 0.00421 2.11856 R11 2.12920 -0.00168 0.00048 -0.00438 -0.00390 2.12530 R12 2.86467 0.00242 -0.00058 0.00755 0.00680 2.87147 R13 2.12321 0.00197 0.00073 0.00715 0.00787 2.13108 R14 2.10689 0.00389 0.00021 0.01129 0.01150 2.11838 R15 2.10689 0.00389 0.00021 0.01129 0.01150 2.11839 R16 2.12318 0.00198 0.00072 0.00715 0.00787 2.13105 A1 2.17003 -0.00372 0.00571 -0.01369 -0.01097 2.15906 A2 2.06328 0.00284 0.00149 0.01225 0.01305 2.07633 A3 2.04879 0.00088 0.00026 0.00165 -0.00110 2.04769 A4 2.17003 -0.00372 0.00571 -0.01367 -0.01096 2.15907 A5 2.06324 0.00285 0.00149 0.01224 0.01305 2.07629 A6 2.04884 0.00088 0.00026 0.00164 -0.00111 2.04772 A7 1.86107 -0.00003 -0.00068 0.00125 0.00058 1.86166 A8 1.92324 0.00087 -0.00198 -0.00738 -0.00945 1.91378 A9 1.90467 -0.00020 -0.00039 -0.00759 -0.00791 1.89677 A10 1.89387 -0.00070 0.00179 0.00576 0.00776 1.90164 A11 1.88424 0.00067 0.00007 0.00906 0.00914 1.89338 A12 1.99184 -0.00058 0.00118 -0.00048 0.00027 1.99211 A13 1.92323 0.00087 -0.00198 -0.00738 -0.00946 1.91378 A14 1.89389 -0.00070 0.00179 0.00577 0.00777 1.90166 A15 1.99183 -0.00059 0.00117 -0.00051 0.00023 1.99207 A16 1.86109 -0.00003 -0.00068 0.00126 0.00059 1.86168 A17 1.90476 -0.00020 -0.00039 -0.00762 -0.00793 1.89683 A18 1.88413 0.00068 0.00007 0.00911 0.00920 1.89332 A19 1.95848 -0.00236 0.00198 -0.00475 -0.00222 1.95626 A20 1.86275 0.00174 0.00043 0.02009 0.02053 1.88329 A21 1.94148 0.00078 -0.00132 -0.00087 -0.00252 1.93895 A22 1.91281 -0.00011 -0.00017 -0.00836 -0.00878 1.90403 A23 1.90136 0.00092 -0.00045 0.00432 0.00378 1.90514 A24 1.88524 -0.00095 -0.00050 -0.01081 -0.01127 1.87397 A25 1.95829 -0.00236 0.00198 -0.00473 -0.00220 1.95609 A26 1.94145 0.00078 -0.00132 -0.00083 -0.00248 1.93897 A27 1.86287 0.00174 0.00043 0.02003 0.02047 1.88334 A28 1.90132 0.00092 -0.00045 0.00437 0.00383 1.90515 A29 1.91293 -0.00011 -0.00017 -0.00840 -0.00882 1.90411 A30 1.88528 -0.00095 -0.00050 -0.01083 -0.01128 1.87400 D1 0.00005 0.00000 -0.00004 -0.00004 -0.00008 -0.00003 D2 3.09022 0.00018 0.02984 0.00493 0.03563 3.12586 D3 -3.09001 -0.00018 -0.02990 -0.00501 -0.03577 -3.12578 D4 0.00016 0.00000 -0.00003 -0.00003 -0.00006 0.00010 D5 -0.76691 -0.00051 0.00553 0.00758 0.01294 -0.75397 D6 1.32864 -0.00090 0.00670 0.00752 0.01417 1.34281 D7 -2.90204 -0.00057 0.00563 0.00602 0.01148 -2.89056 D8 2.42260 -0.00053 -0.02386 0.00345 -0.02015 2.40245 D9 -1.76503 -0.00092 -0.02268 0.00339 -0.01893 -1.78395 D10 0.28747 -0.00060 -0.02375 0.00189 -0.02162 0.26586 D11 0.76700 0.00051 -0.00549 -0.00753 -0.01286 0.75414 D12 2.90191 0.00057 -0.00559 -0.00585 -0.01128 2.89063 D13 -1.32867 0.00090 -0.00666 -0.00739 -0.01399 -1.34266 D14 -2.42242 0.00053 0.02391 -0.00339 0.02026 -2.40216 D15 -0.28751 0.00060 0.02380 -0.00171 0.02184 -0.26567 D16 1.76510 0.00092 0.02273 -0.00325 0.01912 1.78422 D17 0.00087 0.00000 -0.00001 -0.00009 -0.00010 0.00077 D18 2.03258 0.00004 -0.00086 0.00064 -0.00022 2.03236 D19 -2.14916 0.00002 0.00117 0.01605 0.01735 -2.13181 D20 -2.03081 -0.00005 0.00085 -0.00082 0.00003 -2.03079 D21 0.00089 0.00000 0.00000 -0.00009 -0.00009 0.00080 D22 2.10234 -0.00003 0.00203 0.01532 0.01748 2.11982 D23 2.15079 -0.00002 -0.00118 -0.01617 -0.01749 2.13330 D24 -2.10069 0.00002 -0.00204 -0.01544 -0.01761 -2.11830 D25 0.00076 0.00000 -0.00001 -0.00003 -0.00004 0.00072 D26 2.89362 -0.00058 -0.00745 -0.02905 -0.03633 2.85730 D27 0.82742 -0.00120 -0.00908 -0.04567 -0.05478 0.77264 D28 -1.23183 -0.00053 -0.00810 -0.03030 -0.03836 -1.27019 D29 -1.37328 -0.00035 -0.00843 -0.02667 -0.03491 -1.40819 D30 2.84370 -0.00098 -0.01006 -0.04329 -0.05336 2.79034 D31 0.78445 -0.00031 -0.00908 -0.02792 -0.03694 0.74751 D32 0.73367 -0.00114 -0.00541 -0.01319 -0.01821 0.71547 D33 -1.33253 -0.00177 -0.00704 -0.02981 -0.03666 -1.36919 D34 2.89141 -0.00110 -0.00606 -0.01444 -0.02024 2.87117 D35 -0.73474 0.00114 0.00541 0.01321 0.01823 -0.71652 D36 -2.89229 0.00109 0.00606 0.01436 0.02016 -2.87213 D37 1.33156 0.00176 0.00703 0.02974 0.03658 1.36814 D38 -2.89476 0.00058 0.00745 0.02911 0.03640 -2.85836 D39 1.23088 0.00053 0.00810 0.03026 0.03833 1.26922 D40 -0.82845 0.00120 0.00908 0.04564 0.05476 -0.77370 D41 1.37215 0.00035 0.00843 0.02671 0.03495 1.40710 D42 -0.78539 0.00031 0.00908 0.02786 0.03688 -0.74851 D43 -2.84473 0.00098 0.01005 0.04324 0.05331 -2.79142 Item Value Threshold Converged? Maximum Force 0.018530 0.000450 NO RMS Force 0.002500 0.000300 NO Maximum Displacement 0.073133 0.001800 NO RMS Displacement 0.018900 0.001200 NO Predicted change in Energy=-1.226593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641089 -0.102274 0.367750 2 6 0 -2.089711 1.138610 0.367862 3 1 0 -2.253290 -0.969976 0.636331 4 1 0 -3.115241 1.414177 0.636519 5 6 0 0.215427 0.463167 -1.200634 6 1 0 1.335612 0.467582 -1.245643 7 1 0 -0.142752 -0.055120 -2.132263 8 6 0 -0.301309 1.891068 -1.200864 9 1 0 0.562248 2.604514 -1.246799 10 1 0 -0.908836 2.059610 -2.132187 11 6 0 -0.219954 -0.355061 0.003475 12 1 0 0.419832 -0.076724 0.889450 13 1 0 -0.044761 -1.441989 -0.207563 14 6 0 -1.158797 2.241746 0.003575 15 1 0 -1.719150 3.189492 -0.207208 16 1 0 -0.488675 2.436695 0.889374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319491 0.000000 3 H 1.095369 2.131893 0.000000 4 H 2.131897 1.095366 2.535181 0.000000 5 C 2.495236 2.868809 3.394540 3.920829 0.000000 6 H 3.433441 3.845323 4.299839 4.924294 1.121097 7 H 2.915013 3.386187 3.599506 4.319801 1.124653 8 C 2.868618 2.495090 3.920598 3.394350 1.518524 9 H 3.845538 3.433496 4.924471 4.299734 2.169743 10 H 3.385206 2.914267 4.318638 3.598686 2.163421 11 C 1.488698 2.420707 2.216548 3.451614 1.519517 12 H 2.126081 2.836706 2.829762 3.844932 2.168344 13 H 2.161962 3.342517 2.410924 4.277617 2.164141 14 C 2.420673 1.488696 3.451587 2.216566 2.549893 15 H 3.342514 2.161976 4.277621 2.410952 3.487454 16 H 2.836637 2.126103 3.844906 2.829899 2.959511 6 7 8 9 10 6 H 0.000000 7 H 1.801352 0.000000 8 C 2.169752 2.163397 0.000000 9 H 2.272569 2.890454 1.121092 0.000000 10 H 2.891031 2.249215 1.124659 1.801367 0.000000 11 C 2.157967 2.158078 2.549930 3.306676 3.296399 12 H 2.386115 3.073714 2.960010 3.431163 3.931867 13 H 2.574782 2.374337 3.487367 4.221689 4.088031 14 C 3.306097 3.296929 1.519517 2.158015 2.158039 15 H 4.221221 4.088811 2.164147 2.574437 2.374613 16 H 3.429829 3.931805 2.168389 2.386595 3.073851 11 12 13 14 15 11 C 0.000000 12 H 1.127719 0.000000 13 H 1.121001 1.811970 0.000000 14 C 2.761310 2.941453 3.854291 0.000000 15 H 3.854327 4.055376 4.924855 1.121003 0.000000 16 H 2.941246 2.672576 4.055184 1.127701 1.811978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.647322 1.298273 -0.173861 2 6 0 0.672108 1.285677 -0.173711 3 1 0 -1.247011 2.151094 -0.509874 4 1 0 1.288055 2.126873 -0.509604 5 6 0 -0.770705 -1.193895 -0.182632 6 1 0 -1.155589 -2.040839 0.442994 7 1 0 -1.138031 -1.373905 -1.230255 8 6 0 0.747752 -1.208249 -0.183034 9 1 0 1.116873 -2.062800 0.441737 10 1 0 1.111091 -1.394323 -1.230994 11 6 0 -1.379770 0.102225 0.325349 12 1 0 -1.335480 0.113880 1.452137 13 1 0 -2.461183 0.140085 0.032511 14 6 0 1.381413 0.075785 0.325554 15 1 0 2.463446 0.092992 0.033053 16 1 0 1.336971 0.088044 1.452311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7438806 4.6478341 2.6503121 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5011931751 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000027 0.000006 0.003218 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.101836357084E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9995 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 0.012549666 -0.025381432 -0.001313574 2 6 -0.006585236 0.027533025 -0.001310382 3 1 -0.001155767 -0.001788625 0.000458390 4 1 -0.002032722 0.000636396 0.000460022 5 6 -0.001439711 -0.000549841 -0.000491603 6 1 0.000312744 0.000044669 0.000218798 7 1 0.000307828 0.000760568 0.001013050 8 6 -0.001459617 -0.000496290 -0.000491988 9 1 0.000268193 0.000167465 0.000220279 10 1 0.000727114 -0.000387306 0.001013941 11 6 0.001078334 -0.001463309 0.001137884 12 1 -0.000405032 -0.000891596 -0.001322034 13 1 -0.000727242 0.000161616 0.000298820 14 6 -0.000109478 0.001816812 0.001127430 15 1 -0.000453810 -0.000590870 0.000300246 16 1 -0.000875265 0.000428718 -0.001319279 ------------------------------------------------------------------- Cartesian Forces: Max 0.027533025 RMS 0.005846808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028206662 RMS 0.003178531 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.70D-04 DEPred=-1.23D-03 R= 3.02D-01 Trust test= 3.02D-01 RLast= 2.04D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00444 0.00578 0.00626 0.01452 Eigenvalues --- 0.02579 0.03450 0.03744 0.04590 0.04896 Eigenvalues --- 0.05223 0.05865 0.06006 0.07726 0.08604 Eigenvalues --- 0.08610 0.09159 0.09212 0.09705 0.11673 Eigenvalues --- 0.12224 0.15671 0.15997 0.19309 0.20562 Eigenvalues --- 0.21053 0.27671 0.28339 0.28446 0.28648 Eigenvalues --- 0.29979 0.31292 0.31582 0.31582 0.31582 Eigenvalues --- 0.31596 0.31837 0.34524 0.37153 0.37230 Eigenvalues --- 0.37230 0.69378 RFO step: Lambda=-1.02466365D-03 EMin= 4.41959044D-03 Quartic linear search produced a step of -0.40715. Iteration 1 RMS(Cart)= 0.02466664 RMS(Int)= 0.00032301 Iteration 2 RMS(Cart)= 0.00037427 RMS(Int)= 0.00004306 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49348 0.02821 0.02664 0.01674 0.04341 2.53689 R2 2.06995 0.00218 -0.00106 0.00812 0.00706 2.07701 R3 2.81323 -0.00204 -0.00563 0.01149 0.00587 2.81911 R4 2.06994 0.00218 -0.00106 0.00812 0.00706 2.07700 R5 2.81323 -0.00203 -0.00562 0.01147 0.00587 2.81909 R6 2.11857 0.00030 -0.00172 0.00434 0.00262 2.12119 R7 2.12529 -0.00129 0.00159 -0.00669 -0.00511 2.12018 R8 2.86959 0.00274 -0.00213 0.01030 0.00814 2.87773 R9 2.87147 0.00044 -0.00276 0.00810 0.00533 2.87680 R10 2.11856 0.00030 -0.00172 0.00434 0.00262 2.12118 R11 2.12530 -0.00129 0.00159 -0.00670 -0.00511 2.12018 R12 2.87147 0.00044 -0.00277 0.00811 0.00532 2.87680 R13 2.13108 -0.00149 -0.00320 -0.00165 -0.00485 2.12623 R14 2.11838 -0.00033 -0.00468 0.00446 -0.00022 2.11816 R15 2.11839 -0.00033 -0.00468 0.00445 -0.00023 2.11816 R16 2.13105 -0.00148 -0.00320 -0.00164 -0.00484 2.12620 A1 2.15906 0.00066 0.00447 -0.01556 -0.01104 2.14802 A2 2.07633 -0.00108 -0.00531 0.01314 0.00774 2.08407 A3 2.04769 0.00044 0.00045 0.00290 0.00339 2.05108 A4 2.15907 0.00066 0.00446 -0.01555 -0.01104 2.14804 A5 2.07629 -0.00108 -0.00531 0.01315 0.00775 2.08403 A6 2.04772 0.00044 0.00045 0.00287 0.00338 2.05110 A7 1.86166 0.00060 -0.00024 -0.00106 -0.00135 1.86031 A8 1.91378 -0.00111 0.00385 -0.00921 -0.00527 1.90852 A9 1.89677 -0.00117 0.00322 -0.00974 -0.00646 1.89031 A10 1.90164 -0.00100 -0.00316 0.00031 -0.00290 1.89873 A11 1.89338 -0.00087 -0.00372 0.00444 0.00074 1.89412 A12 1.99211 0.00340 -0.00011 0.01445 0.01429 2.00640 A13 1.91378 -0.00111 0.00385 -0.00920 -0.00526 1.90852 A14 1.90166 -0.00100 -0.00316 0.00032 -0.00290 1.89877 A15 1.99207 0.00340 -0.00010 0.01441 0.01426 2.00633 A16 1.86168 0.00060 -0.00024 -0.00106 -0.00135 1.86033 A17 1.89683 -0.00117 0.00323 -0.00978 -0.00649 1.89035 A18 1.89332 -0.00087 -0.00374 0.00452 0.00078 1.89411 A19 1.95626 -0.00228 0.00091 -0.00597 -0.00514 1.95112 A20 1.88329 0.00138 -0.00836 0.02628 0.01791 1.90120 A21 1.93895 -0.00021 0.00103 -0.01166 -0.01056 1.92840 A22 1.90403 -0.00014 0.00357 -0.00826 -0.00463 1.89941 A23 1.90514 0.00175 -0.00154 0.00835 0.00677 1.91191 A24 1.87397 -0.00045 0.00459 -0.00885 -0.00422 1.86975 A25 1.95609 -0.00228 0.00090 -0.00594 -0.00512 1.95097 A26 1.93897 -0.00021 0.00101 -0.01164 -0.01055 1.92842 A27 1.88334 0.00138 -0.00833 0.02625 0.01791 1.90125 A28 1.90515 0.00175 -0.00156 0.00842 0.00682 1.91197 A29 1.90411 -0.00014 0.00359 -0.00834 -0.00470 1.89941 A30 1.87400 -0.00045 0.00459 -0.00886 -0.00423 1.86977 D1 -0.00003 0.00000 0.00003 0.00004 0.00007 0.00005 D2 3.12586 0.00088 -0.01451 0.03667 0.02207 -3.13526 D3 -3.12578 -0.00088 0.01456 -0.03664 -0.02198 3.13542 D4 0.00010 0.00000 0.00002 -0.00001 0.00002 0.00012 D5 -0.75397 0.00148 -0.00527 0.03189 0.02660 -0.72736 D6 1.34281 0.00083 -0.00577 0.03527 0.02949 1.37230 D7 -2.89056 0.00100 -0.00467 0.03381 0.02908 -2.86148 D8 2.40245 0.00066 0.00820 -0.00228 0.00590 2.40835 D9 -1.78395 0.00000 0.00771 0.00110 0.00878 -1.77517 D10 0.26586 0.00017 0.00880 -0.00036 0.00838 0.27423 D11 0.75414 -0.00148 0.00523 -0.03186 -0.02661 0.72753 D12 2.89063 -0.00100 0.00459 -0.03364 -0.02900 2.86163 D13 -1.34266 -0.00082 0.00570 -0.03513 -0.02942 -1.37208 D14 -2.40216 -0.00066 -0.00825 0.00227 -0.00596 -2.40812 D15 -0.26567 -0.00017 -0.00889 0.00048 -0.00835 -0.27402 D16 1.78422 0.00000 -0.00778 -0.00101 -0.00877 1.77546 D17 0.00077 0.00000 0.00004 -0.00009 -0.00004 0.00073 D18 2.03236 -0.00048 0.00009 -0.00634 -0.00621 2.02615 D19 -2.13181 -0.00003 -0.00706 0.00945 0.00238 -2.12943 D20 -2.03079 0.00048 -0.00001 0.00618 0.00613 -2.02465 D21 0.00080 0.00000 0.00004 -0.00008 -0.00004 0.00077 D22 2.11982 0.00044 -0.00712 0.01571 0.00856 2.12838 D23 2.13330 0.00003 0.00712 -0.00954 -0.00242 2.13088 D24 -2.11830 -0.00044 0.00717 -0.01580 -0.00859 -2.12688 D25 0.00072 0.00000 0.00002 -0.00001 0.00001 0.00073 D26 2.85730 0.00050 0.01479 -0.03948 -0.02473 2.83256 D27 0.77264 0.00030 0.02230 -0.06307 -0.04079 0.73186 D28 -1.27019 -0.00007 0.01562 -0.05249 -0.03690 -1.30709 D29 -1.40819 0.00012 0.01421 -0.04354 -0.02936 -1.43755 D30 2.79034 -0.00008 0.02173 -0.06714 -0.04541 2.74493 D31 0.74751 -0.00045 0.01504 -0.05656 -0.04153 0.70598 D32 0.71547 0.00047 0.00741 -0.03022 -0.02287 0.69260 D33 -1.36919 0.00027 0.01493 -0.05381 -0.03892 -1.40811 D34 2.87117 -0.00010 0.00824 -0.04323 -0.03504 2.83613 D35 -0.71652 -0.00047 -0.00742 0.03023 0.02287 -0.69365 D36 -2.87213 0.00010 -0.00821 0.04314 0.03498 -2.83715 D37 1.36814 -0.00027 -0.01489 0.05375 0.03889 1.40703 D38 -2.85836 -0.00050 -0.01482 0.03954 0.02477 -2.83359 D39 1.26922 0.00007 -0.01561 0.05245 0.03688 1.30609 D40 -0.77370 -0.00030 -0.02229 0.06306 0.04078 -0.73291 D41 1.40710 -0.00012 -0.01423 0.04359 0.02938 1.43648 D42 -0.74851 0.00045 -0.01502 0.05650 0.04149 -0.70702 D43 -2.79142 0.00008 -0.02170 0.06710 0.04540 -2.74602 Item Value Threshold Converged? Maximum Force 0.028207 0.000450 NO RMS Force 0.003179 0.000300 NO Maximum Displacement 0.120263 0.001800 NO RMS Displacement 0.024614 0.001200 NO Predicted change in Energy=-8.542639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631090 -0.110876 0.382007 2 6 0 -2.087525 1.151612 0.382111 3 1 0 -2.256670 -0.974840 0.647042 4 1 0 -3.120935 1.415764 0.647276 5 6 0 0.216725 0.461352 -1.195088 6 1 0 1.338531 0.471784 -1.232744 7 1 0 -0.130480 -0.048770 -2.132104 8 6 0 -0.301477 1.893300 -1.195344 9 1 0 0.567177 2.603169 -1.233893 10 1 0 -0.895305 2.062576 -2.132090 11 6 0 -0.213810 -0.377375 0.000189 12 1 0 0.451731 -0.133009 0.873862 13 1 0 -0.067799 -1.464135 -0.232214 14 6 0 -1.168365 2.262827 0.000255 15 1 0 -1.751048 3.191804 -0.231821 16 1 0 -0.500108 2.500336 0.873732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342463 0.000000 3 H 1.099104 2.149557 0.000000 4 H 2.149566 1.099102 2.542035 0.000000 5 C 2.495815 2.876384 3.402025 3.930036 0.000000 6 H 3.430096 3.848088 4.307178 4.930761 1.122486 7 H 2.928556 3.404735 3.619661 4.337353 1.121951 8 C 2.876217 2.495683 3.929808 3.401857 1.522829 9 H 3.848318 3.430150 4.930941 4.307075 2.170646 10 H 3.403815 2.927875 4.336218 3.618932 2.162985 11 C 1.491807 2.448361 2.224558 3.476412 1.522337 12 H 2.140223 2.887887 2.845271 3.900511 2.165421 13 H 2.156955 3.361372 2.409079 4.288235 2.171538 14 C 2.448329 1.491801 3.476382 2.224563 2.567613 15 H 3.361379 2.156968 4.288237 2.409091 3.500769 16 H 2.887791 2.140243 3.900480 2.845402 2.991876 6 7 8 9 10 6 H 0.000000 7 H 1.799393 0.000000 8 C 2.170652 2.162960 0.000000 9 H 2.266670 2.885531 1.122480 0.000000 10 H 2.886081 2.245604 1.121953 1.799404 0.000000 11 C 2.156608 2.159073 2.567674 3.319118 3.311255 12 H 2.364313 3.062988 2.992468 3.455811 3.958642 13 H 2.593570 2.369972 3.500656 4.236687 4.090475 14 C 3.318531 3.311743 1.522335 2.156632 2.159065 15 H 4.236254 4.091288 2.171577 2.593223 2.370333 16 H 3.454396 3.958486 2.165415 2.364689 3.063133 11 12 13 14 15 11 C 0.000000 12 H 1.125151 0.000000 13 H 1.120883 1.806989 0.000000 14 C 2.807462 3.021247 3.893011 0.000000 15 H 3.893066 4.138738 4.950868 1.120882 0.000000 16 H 3.020970 2.800090 4.138482 1.125139 1.806994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.670201 1.294897 -0.163549 2 6 0 0.672262 1.293881 -0.163396 3 1 0 -1.269294 2.148642 -0.510300 4 1 0 1.272740 2.146724 -0.509967 5 6 0 -0.762324 -1.199162 -0.180199 6 1 0 -1.134641 -2.046981 0.454274 7 1 0 -1.124110 -1.397066 -1.223616 8 6 0 0.760505 -1.200181 -0.180613 9 1 0 1.132027 -2.048954 0.453041 10 1 0 1.121494 -1.397768 -1.224368 11 6 0 -1.403693 0.088437 0.318043 12 1 0 -1.400232 0.084099 1.443180 13 1 0 -2.475308 0.124406 -0.008645 14 6 0 1.403768 0.086237 0.318230 15 1 0 2.475558 0.120637 -0.008049 16 1 0 1.399857 0.081610 1.443353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6528399 4.6487213 2.6142368 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0887329145 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000571 0.000004 -0.004397 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.107208161846E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9995 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 0.003527759 0.004866055 -0.001988604 2 6 0.005819674 -0.001489800 -0.001987890 3 1 0.000929769 0.001167015 0.000256294 4 1 0.001460009 -0.000303931 0.000254496 5 6 -0.001228749 0.001371061 0.002073053 6 1 -0.000330617 0.000203206 0.000091817 7 1 -0.000470677 0.000069185 -0.000088386 8 6 -0.000069098 -0.001837664 0.002074004 9 1 -0.000123133 -0.000366007 0.000091789 10 1 -0.000316903 -0.000354450 -0.000085988 11 6 -0.004988642 0.003090832 -0.000143448 12 1 -0.001141799 -0.000175822 0.000237187 13 1 -0.000228417 0.000275183 -0.000438348 14 6 -0.001854313 -0.005563255 -0.000146610 15 1 0.000002370 -0.000359644 -0.000441056 16 1 -0.000987234 -0.000591965 0.000241689 ------------------------------------------------------------------- Cartesian Forces: Max 0.005819674 RMS 0.001899242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007364376 RMS 0.001532277 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -5.37D-04 DEPred=-8.54D-04 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 2.4000D+00 5.5181D-01 Trust test= 6.29D-01 RLast= 1.84D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00445 0.00498 0.00572 0.01607 Eigenvalues --- 0.02579 0.03404 0.03697 0.04618 0.04878 Eigenvalues --- 0.05197 0.05860 0.06004 0.07802 0.08719 Eigenvalues --- 0.08743 0.09171 0.09249 0.09861 0.11694 Eigenvalues --- 0.12306 0.15644 0.15999 0.19496 0.20098 Eigenvalues --- 0.20618 0.27754 0.28299 0.28713 0.29867 Eigenvalues --- 0.30920 0.31582 0.31582 0.31582 0.31585 Eigenvalues --- 0.31765 0.33724 0.37019 0.37230 0.37230 Eigenvalues --- 0.46000 0.78528 RFO step: Lambda=-2.57318810D-04 EMin= 4.41497830D-03 Quartic linear search produced a step of -0.26619. Iteration 1 RMS(Cart)= 0.00663391 RMS(Int)= 0.00002989 Iteration 2 RMS(Cart)= 0.00002845 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53689 -0.00736 -0.01156 0.00355 -0.00801 2.52888 R2 2.07701 -0.00138 -0.00188 0.00008 -0.00180 2.07521 R3 2.81911 -0.00722 -0.00156 -0.01337 -0.01493 2.80417 R4 2.07700 -0.00138 -0.00188 0.00008 -0.00180 2.07521 R5 2.81909 -0.00721 -0.00156 -0.01335 -0.01491 2.80418 R6 2.12119 -0.00033 -0.00070 0.00018 -0.00052 2.12067 R7 2.12018 0.00019 0.00136 -0.00139 -0.00003 2.12015 R8 2.87773 -0.00419 -0.00217 -0.00510 -0.00727 2.87046 R9 2.87680 -0.00307 -0.00142 -0.00468 -0.00610 2.87070 R10 2.12118 -0.00033 -0.00070 0.00018 -0.00052 2.12066 R11 2.12018 0.00019 0.00136 -0.00140 -0.00004 2.12015 R12 2.87680 -0.00307 -0.00142 -0.00469 -0.00611 2.87069 R13 2.12623 -0.00053 0.00129 -0.00114 0.00015 2.12638 R14 2.11816 -0.00021 0.00006 0.00082 0.00088 2.11904 R15 2.11816 -0.00021 0.00006 0.00081 0.00087 2.11903 R16 2.12620 -0.00052 0.00129 -0.00112 0.00016 2.12637 A1 2.14802 -0.00035 0.00294 -0.00357 -0.00065 2.14737 A2 2.08407 0.00062 -0.00206 0.00471 0.00268 2.08675 A3 2.05108 -0.00028 -0.00090 -0.00110 -0.00203 2.04905 A4 2.14804 -0.00035 0.00294 -0.00357 -0.00065 2.14738 A5 2.08403 0.00062 -0.00206 0.00471 0.00267 2.08671 A6 2.05110 -0.00027 -0.00090 -0.00110 -0.00202 2.04908 A7 1.86031 0.00004 0.00036 0.00166 0.00203 1.86234 A8 1.90852 0.00023 0.00140 -0.00115 0.00023 1.90875 A9 1.89031 0.00038 0.00172 -0.00074 0.00097 1.89128 A10 1.89873 0.00005 0.00077 -0.00343 -0.00264 1.89610 A11 1.89412 0.00024 -0.00020 -0.00080 -0.00099 1.89313 A12 2.00640 -0.00088 -0.00380 0.00434 0.00054 2.00694 A13 1.90852 0.00023 0.00140 -0.00114 0.00024 1.90876 A14 1.89877 0.00005 0.00077 -0.00343 -0.00264 1.89613 A15 2.00633 -0.00088 -0.00380 0.00433 0.00054 2.00687 A16 1.86033 0.00004 0.00036 0.00166 0.00202 1.86235 A17 1.89035 0.00038 0.00173 -0.00075 0.00097 1.89132 A18 1.89411 0.00024 -0.00021 -0.00079 -0.00099 1.89311 A19 1.95112 0.00028 0.00137 -0.00075 0.00063 1.95175 A20 1.90120 -0.00091 -0.00477 -0.00047 -0.00524 1.89596 A21 1.92840 0.00012 0.00281 -0.00205 0.00074 1.92914 A22 1.89941 0.00076 0.00123 0.00346 0.00468 1.90409 A23 1.91191 -0.00045 -0.00180 -0.00008 -0.00187 1.91004 A24 1.86975 0.00021 0.00112 0.00001 0.00113 1.87088 A25 1.95097 0.00028 0.00136 -0.00075 0.00063 1.95160 A26 1.92842 0.00012 0.00281 -0.00204 0.00075 1.92917 A27 1.90125 -0.00091 -0.00477 -0.00046 -0.00523 1.89602 A28 1.91197 -0.00045 -0.00182 -0.00010 -0.00190 1.91007 A29 1.89941 0.00076 0.00125 0.00346 0.00470 1.90411 A30 1.86977 0.00021 0.00113 0.00001 0.00113 1.87090 D1 0.00005 0.00000 -0.00002 -0.00008 -0.00009 -0.00005 D2 -3.13526 -0.00035 -0.00587 -0.00713 -0.01297 3.13496 D3 3.13542 0.00035 0.00585 0.00703 0.01284 -3.13492 D4 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00008 D5 -0.72736 -0.00035 -0.00708 0.01216 0.00508 -0.72228 D6 1.37230 0.00017 -0.00785 0.01569 0.00784 1.38014 D7 -2.86148 -0.00005 -0.00774 0.01424 0.00651 -2.85497 D8 2.40835 -0.00002 -0.00157 0.01886 0.01730 2.42566 D9 -1.77517 0.00050 -0.00234 0.02239 0.02006 -1.75511 D10 0.27423 0.00028 -0.00223 0.02094 0.01873 0.29296 D11 0.72753 0.00035 0.00708 -0.01212 -0.00504 0.72249 D12 2.86163 0.00005 0.00772 -0.01421 -0.00651 2.85513 D13 -1.37208 -0.00017 0.00783 -0.01566 -0.00783 -1.37990 D14 -2.40812 0.00002 0.00159 -0.01878 -0.01720 -2.42532 D15 -0.27402 -0.00028 0.00222 -0.02087 -0.01867 -0.29268 D16 1.77546 -0.00050 0.00233 -0.02231 -0.01999 1.75547 D17 0.00073 0.00000 0.00001 -0.00002 -0.00001 0.00072 D18 2.02615 0.00020 0.00165 -0.00058 0.00107 2.02722 D19 -2.12943 -0.00006 -0.00063 -0.00122 -0.00185 -2.13128 D20 -2.02465 -0.00020 -0.00163 0.00054 -0.00108 -2.02574 D21 0.00077 0.00000 0.00001 -0.00001 0.00000 0.00076 D22 2.12838 -0.00025 -0.00228 -0.00065 -0.00292 2.12545 D23 2.13088 0.00006 0.00064 0.00119 0.00183 2.13271 D24 -2.12688 0.00025 0.00229 0.00063 0.00291 -2.12397 D25 0.00073 0.00000 0.00000 -0.00001 -0.00001 0.00072 D26 2.83256 -0.00032 0.00658 -0.01092 -0.00433 2.82823 D27 0.73186 0.00013 0.01086 -0.01215 -0.00129 0.73056 D28 -1.30709 -0.00030 0.00982 -0.01410 -0.00427 -1.31136 D29 -1.43755 0.00005 0.00781 -0.00977 -0.00195 -1.43950 D30 2.74493 0.00050 0.01209 -0.01101 0.00108 2.74601 D31 0.70598 0.00007 0.01105 -0.01295 -0.00189 0.70409 D32 0.69260 -0.00030 0.00609 -0.01185 -0.00575 0.68684 D33 -1.40811 0.00015 0.01036 -0.01308 -0.00272 -1.41083 D34 2.83613 -0.00028 0.00933 -0.01503 -0.00569 2.83044 D35 -0.69365 0.00030 -0.00609 0.01186 0.00576 -0.68789 D36 -2.83715 0.00028 -0.00931 0.01504 0.00572 -2.83143 D37 1.40703 -0.00015 -0.01035 0.01311 0.00275 1.40978 D38 -2.83359 0.00032 -0.00659 0.01093 0.00433 -2.82926 D39 1.30609 0.00030 -0.00982 0.01411 0.00429 1.31038 D40 -0.73291 -0.00013 -0.01086 0.01217 0.00132 -0.73160 D41 1.43648 -0.00005 -0.00782 0.00978 0.00195 1.43844 D42 -0.70702 -0.00007 -0.01104 0.01296 0.00191 -0.70511 D43 -2.74602 -0.00050 -0.01208 0.01103 -0.00106 -2.74708 Item Value Threshold Converged? Maximum Force 0.007364 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 0.020610 0.001800 NO RMS Displacement 0.006643 0.001200 NO Predicted change in Energy=-2.117953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625987 -0.106783 0.377645 2 6 0 -2.080986 1.151718 0.377737 3 1 0 -2.247930 -0.968247 0.655149 4 1 0 -3.110029 1.416256 0.655277 5 6 0 0.216333 0.463258 -1.192972 6 1 0 1.337937 0.473443 -1.228401 7 1 0 -0.131348 -0.044039 -2.131322 8 6 0 -0.300549 1.891594 -1.193217 9 1 0 0.567801 2.601519 -1.229527 10 1 0 -0.892933 2.058415 -2.131292 11 6 0 -0.217281 -0.375929 -0.003251 12 1 0 0.444323 -0.138486 0.875412 13 1 0 -0.074952 -1.462436 -0.241291 14 6 0 -1.170098 2.259496 -0.003172 15 1 0 -1.755444 3.185921 -0.240909 16 1 0 -0.509304 2.499819 0.875310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338226 0.000000 3 H 1.098153 2.144546 0.000000 4 H 2.144553 1.098152 2.535560 0.000000 5 C 2.487152 2.866841 3.396667 3.922870 0.000000 6 H 3.420656 3.837808 4.299380 4.921538 1.122210 7 H 2.921095 3.395040 3.619185 4.332451 1.121933 8 C 2.866688 2.487020 3.922682 3.396477 1.518983 9 H 3.838048 3.420716 4.921745 4.299276 2.167262 10 H 3.394145 2.920410 4.331392 3.618405 2.157647 11 C 1.483904 2.439724 2.215370 3.466060 1.519110 12 H 2.129545 2.879148 2.825818 3.885756 2.166168 13 H 2.150950 3.352785 2.402012 4.278129 2.167682 14 C 2.439700 1.483908 3.466040 2.215388 2.562086 15 H 3.352800 2.150973 4.278151 2.402033 3.493883 16 H 2.879067 2.129587 3.885714 2.826003 2.991975 6 7 8 9 10 6 H 0.000000 7 H 1.800515 0.000000 8 C 2.167262 2.157624 0.000000 9 H 2.263143 2.881149 1.122206 0.000000 10 H 2.881688 2.236141 1.121933 1.800524 0.000000 11 C 2.154328 2.155510 2.562150 3.314409 3.303195 12 H 2.366227 3.062803 2.992538 3.457404 3.956627 13 H 2.591963 2.363736 3.493791 4.231487 4.078920 14 C 3.313820 3.303679 1.519103 2.154349 2.155493 15 H 4.231038 4.079705 2.167693 2.591594 2.364053 16 H 3.456023 3.956500 2.166176 2.366609 3.062950 11 12 13 14 15 11 C 0.000000 12 H 1.125232 0.000000 13 H 1.121347 1.808181 0.000000 14 C 2.802379 3.021354 3.887007 0.000000 15 H 3.887056 4.139665 4.942801 1.121344 0.000000 16 H 3.021105 2.805362 4.139435 1.125226 1.808188 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.668422 1.288394 -0.163978 2 6 0 0.669804 1.287722 -0.163841 3 1 0 -1.266618 2.146122 -0.499250 4 1 0 1.268942 2.144822 -0.499029 5 6 0 -0.760088 -1.197036 -0.176642 6 1 0 -1.132349 -2.042663 0.460297 7 1 0 -1.119009 -1.397382 -1.220563 8 6 0 0.758895 -1.197666 -0.177043 9 1 0 1.130793 -2.044056 0.459087 10 1 0 1.117131 -1.397513 -1.221294 11 6 0 -1.401173 0.089814 0.313990 12 1 0 -1.402875 0.094525 1.439211 13 1 0 -2.471309 0.124248 -0.019240 14 6 0 1.401205 0.088337 0.314186 15 1 0 2.471491 0.121735 -0.018656 16 1 0 1.402487 0.092764 1.439403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6833407 4.6709682 2.6271632 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3018600773 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000750 -0.000001 -0.000129 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.109424211090E-01 A.U. after 10 cycles NFock= 9 Conv=0.16D-08 -V/T= 0.9995 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 -0.000145005 -0.000275764 0.000319847 2 6 -0.000290109 0.000119749 0.000317626 3 1 -0.000064949 0.000279199 0.000204113 4 1 0.000129542 -0.000256293 0.000206244 5 6 0.000681428 0.000278922 0.000295742 6 1 0.000013324 0.000030246 -0.000087047 7 1 -0.000186279 -0.000300710 -0.000407295 8 6 0.000702346 0.000221058 0.000295983 9 1 0.000030087 -0.000014411 -0.000087459 10 1 -0.000335972 0.000111786 -0.000406829 11 6 -0.000106717 0.000152032 -0.000196489 12 1 -0.000301244 -0.000231473 0.000101860 13 1 0.000089671 0.000124286 -0.000230771 14 6 0.000015017 -0.000185631 -0.000197202 15 1 0.000148342 -0.000038708 -0.000231160 16 1 -0.000379482 -0.000014289 0.000102836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702346 RMS 0.000254794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534346 RMS 0.000189838 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.22D-04 DEPred=-2.12D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 2.4000D+00 1.8398D-01 Trust test= 1.05D+00 RLast= 6.13D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.00442 0.00445 0.00568 0.01603 Eigenvalues --- 0.02579 0.03382 0.03694 0.04631 0.04882 Eigenvalues --- 0.05185 0.05851 0.05978 0.07809 0.08733 Eigenvalues --- 0.08744 0.09182 0.09225 0.09934 0.11692 Eigenvalues --- 0.12454 0.15408 0.15999 0.19524 0.20641 Eigenvalues --- 0.21553 0.27756 0.28227 0.28720 0.29848 Eigenvalues --- 0.31382 0.31560 0.31582 0.31582 0.31582 Eigenvalues --- 0.31801 0.34105 0.36977 0.37230 0.37230 Eigenvalues --- 0.50711 0.78404 RFO step: Lambda=-5.59593886D-05 EMin= 4.29345822D-03 Quartic linear search produced a step of 0.04862. Iteration 1 RMS(Cart)= 0.01129865 RMS(Int)= 0.00006553 Iteration 2 RMS(Cart)= 0.00007923 RMS(Int)= 0.00001506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52888 -0.00014 -0.00039 -0.00009 -0.00048 2.52841 R2 2.07521 -0.00013 -0.00009 -0.00026 -0.00034 2.07487 R3 2.80417 0.00027 -0.00073 -0.00032 -0.00105 2.80312 R4 2.07521 -0.00013 -0.00009 -0.00026 -0.00034 2.07486 R5 2.80418 0.00027 -0.00073 -0.00032 -0.00105 2.80313 R6 2.12067 0.00002 -0.00003 0.00027 0.00025 2.12092 R7 2.12015 0.00053 0.00000 0.00147 0.00147 2.12161 R8 2.87046 0.00008 -0.00035 -0.00045 -0.00080 2.86966 R9 2.87070 0.00034 -0.00030 0.00067 0.00037 2.87107 R10 2.12066 0.00002 -0.00003 0.00028 0.00025 2.12091 R11 2.12015 0.00053 0.00000 0.00147 0.00146 2.12161 R12 2.87069 0.00034 -0.00030 0.00067 0.00037 2.87106 R13 2.12638 -0.00015 0.00001 -0.00035 -0.00035 2.12603 R14 2.11904 -0.00006 0.00004 0.00031 0.00036 2.11939 R15 2.11903 -0.00006 0.00004 0.00031 0.00035 2.11939 R16 2.12637 -0.00015 0.00001 -0.00035 -0.00034 2.12603 A1 2.14737 -0.00018 -0.00003 -0.00323 -0.00325 2.14412 A2 2.08675 -0.00016 0.00013 0.00289 0.00297 2.08972 A3 2.04905 0.00034 -0.00010 0.00031 0.00023 2.04928 A4 2.14738 -0.00018 -0.00003 -0.00323 -0.00325 2.14413 A5 2.08671 -0.00016 0.00013 0.00289 0.00297 2.08968 A6 2.04908 0.00034 -0.00010 0.00031 0.00023 2.04931 A7 1.86234 -0.00004 0.00010 -0.00031 -0.00022 1.86212 A8 1.90875 0.00004 0.00001 -0.00026 -0.00023 1.90852 A9 1.89128 0.00014 0.00005 0.00070 0.00076 1.89204 A10 1.89610 0.00008 -0.00013 -0.00125 -0.00136 1.89473 A11 1.89313 -0.00002 -0.00005 -0.00170 -0.00173 1.89140 A12 2.00694 -0.00020 0.00003 0.00261 0.00259 2.00953 A13 1.90876 0.00004 0.00001 -0.00026 -0.00023 1.90852 A14 1.89613 0.00008 -0.00013 -0.00124 -0.00136 1.89477 A15 2.00687 -0.00019 0.00003 0.00261 0.00259 2.00946 A16 1.86235 -0.00004 0.00010 -0.00031 -0.00022 1.86213 A17 1.89132 0.00014 0.00005 0.00070 0.00076 1.89207 A18 1.89311 -0.00002 -0.00005 -0.00169 -0.00173 1.89139 A19 1.95175 0.00052 0.00003 0.00516 0.00515 1.95690 A20 1.89596 -0.00041 -0.00025 -0.00260 -0.00286 1.89310 A21 1.92914 0.00003 0.00004 -0.00015 -0.00009 1.92905 A22 1.90409 0.00008 0.00023 0.00205 0.00228 1.90637 A23 1.91004 -0.00030 -0.00009 -0.00316 -0.00323 1.90681 A24 1.87088 0.00006 0.00005 -0.00153 -0.00148 1.86939 A25 1.95160 0.00052 0.00003 0.00516 0.00515 1.95675 A26 1.92917 0.00003 0.00004 -0.00015 -0.00009 1.92908 A27 1.89602 -0.00041 -0.00025 -0.00260 -0.00286 1.89316 A28 1.91007 -0.00030 -0.00009 -0.00316 -0.00323 1.90683 A29 1.90411 0.00008 0.00023 0.00205 0.00228 1.90639 A30 1.87090 0.00006 0.00005 -0.00153 -0.00148 1.86942 D1 -0.00005 0.00000 0.00000 0.00015 0.00014 0.00009 D2 3.13496 0.00006 -0.00063 -0.00547 -0.00609 3.12887 D3 -3.13492 -0.00006 0.00062 0.00562 0.00623 -3.12869 D4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D5 -0.72228 0.00015 0.00025 0.01482 0.01508 -0.70721 D6 1.38014 0.00031 0.00038 0.01888 0.01925 1.39939 D7 -2.85497 0.00016 0.00032 0.01539 0.01571 -2.83927 D8 2.42566 0.00009 0.00084 0.02000 0.02085 2.44651 D9 -1.75511 0.00025 0.00098 0.02406 0.02503 -1.73008 D10 0.29296 0.00010 0.00091 0.02057 0.02148 0.31445 D11 0.72249 -0.00015 -0.00024 -0.01482 -0.01507 0.70742 D12 2.85513 -0.00016 -0.00032 -0.01538 -0.01570 2.83942 D13 -1.37990 -0.00031 -0.00038 -0.01888 -0.01925 -1.39915 D14 -2.42532 -0.00009 -0.00084 -0.02013 -0.02098 -2.44631 D15 -0.29268 -0.00010 -0.00091 -0.02070 -0.02161 -0.31430 D16 1.75547 -0.00025 -0.00097 -0.02419 -0.02516 1.73031 D17 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D18 2.02722 0.00002 0.00005 -0.00120 -0.00114 2.02608 D19 -2.13128 -0.00008 -0.00009 -0.00256 -0.00265 -2.13392 D20 -2.02574 -0.00002 -0.00005 0.00121 0.00115 -2.02459 D21 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D22 2.12545 -0.00010 -0.00014 -0.00135 -0.00150 2.12395 D23 2.13271 0.00008 0.00009 0.00257 0.00265 2.13537 D24 -2.12397 0.00010 0.00014 0.00136 0.00151 -2.12247 D25 0.00072 0.00000 0.00000 0.00001 0.00001 0.00072 D26 2.82823 -0.00012 -0.00021 -0.01215 -0.01236 2.81587 D27 0.73056 0.00001 -0.00006 -0.01352 -0.01359 0.71697 D28 -1.31136 0.00006 -0.00021 -0.01106 -0.01128 -1.32263 D29 -1.43950 -0.00010 -0.00009 -0.01304 -0.01313 -1.45263 D30 2.74601 0.00003 0.00005 -0.01441 -0.01436 2.73165 D31 0.70409 0.00008 -0.00009 -0.01195 -0.01204 0.69205 D32 0.68684 -0.00014 -0.00028 -0.01416 -0.01444 0.67240 D33 -1.41083 -0.00001 -0.00013 -0.01553 -0.01567 -1.42650 D34 2.83044 0.00004 -0.00028 -0.01307 -0.01336 2.81708 D35 -0.68789 0.00014 0.00028 0.01415 0.01443 -0.67345 D36 -2.83143 -0.00004 0.00028 0.01306 0.01335 -2.81809 D37 1.40978 0.00001 0.00013 0.01552 0.01566 1.42544 D38 -2.82926 0.00012 0.00021 0.01214 0.01235 -2.81691 D39 1.31038 -0.00006 0.00021 0.01105 0.01127 1.32164 D40 -0.73160 -0.00001 0.00006 0.01352 0.01358 -0.71801 D41 1.43844 0.00010 0.00009 0.01303 0.01313 1.45156 D42 -0.70511 -0.00008 0.00009 0.01195 0.01204 -0.69307 D43 -2.74708 -0.00003 -0.00005 0.01441 0.01435 -2.73273 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.041150 0.001800 NO RMS Displacement 0.011288 0.001200 NO Predicted change in Energy=-2.921452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624509 -0.106114 0.382151 2 6 0 -2.079426 1.152150 0.382237 3 1 0 -2.245124 -0.963810 0.673247 4 1 0 -3.105002 1.414649 0.673489 5 6 0 0.220110 0.464848 -1.191811 6 1 0 1.341999 0.475354 -1.221875 7 1 0 -0.123015 -0.039530 -2.134329 8 6 0 -0.296629 1.892782 -1.192066 9 1 0 0.572148 2.602649 -1.223021 10 1 0 -0.883645 2.060261 -2.134316 11 6 0 -0.220171 -0.380620 -0.008754 12 1 0 0.444438 -0.160261 0.871854 13 1 0 -0.086676 -1.465578 -0.259528 14 6 0 -1.175325 2.261256 -0.008686 15 1 0 -1.766474 3.180841 -0.259163 16 1 0 -0.523145 2.516641 0.871749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337975 0.000000 3 H 1.097972 2.142295 0.000000 4 H 2.142301 1.097970 2.529122 0.000000 5 C 2.491179 2.870171 3.405420 3.929101 0.000000 6 H 3.422159 3.838930 4.304664 4.924479 1.122341 7 H 2.931141 3.403051 3.638698 4.346346 1.122708 8 C 2.870019 2.491051 3.928886 3.405270 1.518558 9 H 3.839176 3.422229 4.924681 4.304594 2.166818 10 H 3.402156 2.930461 4.345232 3.637995 2.156835 11 C 1.483349 2.441124 2.214874 3.465645 1.519305 12 H 2.126801 2.886527 2.814050 3.888215 2.167902 13 H 2.150541 3.351927 2.404317 4.275105 2.165597 14 C 2.441098 1.483354 3.465624 2.214895 2.564002 15 H 3.351941 2.150563 4.275117 2.404356 3.491843 16 H 2.886443 2.126845 3.888207 2.814193 3.003426 6 7 8 9 10 6 H 0.000000 7 H 1.801095 0.000000 8 C 2.166817 2.156811 0.000000 9 H 2.262313 2.880078 1.122338 0.000000 10 H 2.880620 2.233312 1.122707 1.801104 0.000000 11 C 2.155164 2.154960 2.564066 3.316943 3.303954 12 H 2.365021 3.061653 3.003986 3.469652 3.966306 13 H 2.595080 2.355804 3.491746 4.232356 4.072042 14 C 3.316353 3.304441 1.519298 2.155184 2.154942 15 H 4.231912 4.072836 2.165605 2.594703 2.356116 16 H 3.468268 3.966185 2.167912 2.365402 3.061808 11 12 13 14 15 11 C 0.000000 12 H 1.125049 0.000000 13 H 1.121535 1.807197 0.000000 14 C 2.809240 3.043473 3.890677 0.000000 15 H 3.890728 4.162967 4.940742 1.121531 0.000000 16 H 3.043223 2.846405 4.162735 1.125045 1.807206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.668233 1.290008 -0.161307 2 6 0 0.669741 1.289273 -0.161176 3 1 0 -1.263294 2.153917 -0.485509 4 1 0 1.265827 2.152548 -0.485177 5 6 0 -0.759936 -1.199460 -0.171863 6 1 0 -1.132031 -2.041180 0.470556 7 1 0 -1.117674 -1.407838 -1.215450 8 6 0 0.758621 -1.200168 -0.172271 9 1 0 1.130281 -2.042695 0.469335 10 1 0 1.115638 -1.408079 -1.216198 11 6 0 -1.404598 0.090387 0.306669 12 1 0 -1.423385 0.100079 1.431519 13 1 0 -2.470271 0.122487 -0.041398 14 6 0 1.404642 0.088771 0.306856 15 1 0 2.470469 0.119736 -0.040829 16 1 0 1.423020 0.098160 1.431712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6784369 4.6685346 2.6181936 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2498491067 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000569 -0.000001 0.000024 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.109824466107E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 0.9995 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 -0.000062431 -0.000084092 0.000196250 2 6 -0.000099135 0.000026589 0.000204502 3 1 -0.000086776 -0.000069809 0.000068157 4 1 -0.000112349 -0.000002244 0.000064243 5 6 0.000183625 -0.000069542 0.000301458 6 1 -0.000107209 -0.000035576 0.000002346 7 1 0.000006302 -0.000136595 -0.000114632 8 6 0.000096650 0.000170407 0.000302690 9 1 -0.000105215 -0.000041445 0.000002122 10 1 -0.000083259 0.000108944 -0.000114760 11 6 0.000273193 0.000030935 -0.000406195 12 1 -0.000045987 -0.000042489 0.000079848 13 1 -0.000025252 0.000031790 -0.000129857 14 6 0.000230610 0.000150291 -0.000405476 15 1 0.000000326 -0.000040491 -0.000130185 16 1 -0.000063093 0.000003328 0.000079487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406195 RMS 0.000145982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282779 RMS 0.000084911 Search for a local minimum. Step number 8 out of a maximum of 99 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 4 5 6 7 8 DE= -4.00D-05 DEPred=-2.92D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 2.4000D+00 2.7276D-01 Trust test= 1.37D+00 RLast= 9.09D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00246 0.00442 0.00445 0.00561 0.01670 Eigenvalues --- 0.02568 0.03330 0.03671 0.04550 0.04880 Eigenvalues --- 0.05231 0.05834 0.05930 0.07847 0.08769 Eigenvalues --- 0.08791 0.09230 0.09280 0.09774 0.11728 Eigenvalues --- 0.12490 0.15466 0.15998 0.19601 0.20702 Eigenvalues --- 0.21453 0.27774 0.28478 0.28757 0.30509 Eigenvalues --- 0.31333 0.31471 0.31582 0.31582 0.31582 Eigenvalues --- 0.32762 0.34181 0.37051 0.37230 0.37230 Eigenvalues --- 0.52225 0.79411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.28427105D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67442 -0.67442 Iteration 1 RMS(Cart)= 0.01173838 RMS(Int)= 0.00007353 Iteration 2 RMS(Cart)= 0.00008691 RMS(Int)= 0.00002630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52841 0.00020 -0.00032 0.00010 -0.00022 2.52818 R2 2.07487 0.00012 -0.00023 0.00087 0.00064 2.07551 R3 2.80312 0.00028 -0.00071 0.00034 -0.00036 2.80276 R4 2.07486 0.00012 -0.00023 0.00087 0.00064 2.07550 R5 2.80313 0.00028 -0.00071 0.00034 -0.00036 2.80277 R6 2.12092 -0.00011 0.00017 -0.00046 -0.00029 2.12062 R7 2.12161 0.00016 0.00099 -0.00021 0.00078 2.12239 R8 2.86966 0.00020 -0.00054 0.00041 -0.00013 2.86952 R9 2.87107 -0.00017 0.00025 -0.00191 -0.00166 2.86941 R10 2.12091 -0.00011 0.00017 -0.00046 -0.00029 2.12062 R11 2.12161 0.00016 0.00099 -0.00020 0.00078 2.12239 R12 2.87106 -0.00017 0.00025 -0.00190 -0.00165 2.86940 R13 2.12603 0.00003 -0.00023 0.00028 0.00005 2.12608 R14 2.11939 0.00000 0.00024 0.00029 0.00053 2.11993 R15 2.11939 0.00000 0.00024 0.00029 0.00053 2.11992 R16 2.12603 0.00003 -0.00023 0.00028 0.00005 2.12607 A1 2.14412 0.00000 -0.00219 -0.00045 -0.00261 2.14151 A2 2.08972 -0.00007 0.00201 0.00157 0.00349 2.09321 A3 2.04928 0.00007 0.00015 -0.00110 -0.00091 2.04838 A4 2.14413 0.00000 -0.00219 -0.00045 -0.00261 2.14152 A5 2.08968 -0.00007 0.00200 0.00158 0.00349 2.09317 A6 2.04931 0.00007 0.00016 -0.00110 -0.00091 2.04840 A7 1.86212 -0.00002 -0.00015 -0.00063 -0.00079 1.86133 A8 1.90852 0.00003 -0.00016 -0.00026 -0.00039 1.90813 A9 1.89204 -0.00002 0.00051 -0.00150 -0.00097 1.89107 A10 1.89473 0.00003 -0.00092 0.00061 -0.00029 1.89445 A11 1.89140 -0.00004 -0.00116 -0.00018 -0.00132 1.89008 A12 2.00953 0.00001 0.00174 0.00178 0.00344 2.01297 A13 1.90852 0.00003 -0.00016 -0.00027 -0.00039 1.90813 A14 1.89477 0.00003 -0.00092 0.00061 -0.00029 1.89448 A15 2.00946 0.00001 0.00175 0.00180 0.00346 2.01292 A16 1.86213 -0.00002 -0.00015 -0.00063 -0.00079 1.86134 A17 1.89207 -0.00002 0.00051 -0.00151 -0.00097 1.89110 A18 1.89139 -0.00004 -0.00116 -0.00018 -0.00132 1.89006 A19 1.95690 0.00013 0.00347 0.00056 0.00395 1.96085 A20 1.89310 -0.00012 -0.00193 0.00058 -0.00134 1.89176 A21 1.92905 0.00001 -0.00006 -0.00095 -0.00098 1.92807 A22 1.90637 0.00001 0.00154 -0.00016 0.00139 1.90776 A23 1.90681 -0.00008 -0.00218 -0.00044 -0.00259 1.90422 A24 1.86939 0.00004 -0.00100 0.00042 -0.00059 1.86881 A25 1.95675 0.00013 0.00347 0.00057 0.00397 1.96072 A26 1.92908 0.00001 -0.00006 -0.00097 -0.00100 1.92808 A27 1.89316 -0.00012 -0.00193 0.00059 -0.00134 1.89182 A28 1.90683 -0.00008 -0.00218 -0.00046 -0.00261 1.90423 A29 1.90639 0.00001 0.00154 -0.00015 0.00140 1.90780 A30 1.86942 0.00004 -0.00100 0.00042 -0.00059 1.86883 D1 0.00009 0.00000 0.00010 -0.00063 -0.00054 -0.00044 D2 3.12887 0.00007 -0.00411 0.00182 -0.00227 3.12660 D3 -3.12869 -0.00007 0.00420 -0.00230 0.00189 -3.12680 D4 0.00008 0.00000 0.00000 0.00016 0.00016 0.00024 D5 -0.70721 0.00011 0.01017 0.00580 0.01599 -0.69122 D6 1.39939 0.00012 0.01298 0.00635 0.01932 1.41871 D7 -2.83927 0.00011 0.01059 0.00666 0.01727 -2.82200 D8 2.44651 0.00004 0.01406 0.00422 0.01830 2.46481 D9 -1.73008 0.00005 0.01688 0.00476 0.02163 -1.70845 D10 0.31445 0.00004 0.01449 0.00508 0.01958 0.33403 D11 0.70742 -0.00011 -0.01017 -0.00601 -0.01620 0.69122 D12 2.83942 -0.00011 -0.01059 -0.00689 -0.01749 2.82193 D13 -1.39915 -0.00012 -0.01298 -0.00658 -0.01956 -1.41871 D14 -2.44631 -0.00004 -0.01415 -0.00369 -0.01785 -2.46416 D15 -0.31430 -0.00004 -0.01458 -0.00456 -0.01915 -0.33345 D16 1.73031 -0.00005 -0.01697 -0.00426 -0.02121 1.70909 D17 0.00072 0.00000 0.00000 0.00004 0.00005 0.00077 D18 2.02608 0.00001 -0.00077 -0.00051 -0.00127 2.02481 D19 -2.13392 0.00000 -0.00178 0.00095 -0.00084 -2.13476 D20 -2.02459 -0.00001 0.00077 0.00059 0.00135 -2.02324 D21 0.00076 0.00000 0.00000 0.00004 0.00004 0.00080 D22 2.12395 -0.00002 -0.00101 0.00149 0.00047 2.12442 D23 2.13537 0.00000 0.00179 -0.00086 0.00093 2.13630 D24 -2.12247 0.00002 0.00102 -0.00141 -0.00038 -2.12285 D25 0.00072 0.00000 0.00000 0.00004 0.00005 0.00077 D26 2.81587 -0.00003 -0.00834 -0.00581 -0.01416 2.80171 D27 0.71697 0.00003 -0.00916 -0.00679 -0.01596 0.70101 D28 -1.32263 0.00002 -0.00760 -0.00696 -0.01458 -1.33721 D29 -1.45263 -0.00008 -0.00886 -0.00743 -0.01628 -1.46892 D30 2.73165 -0.00002 -0.00968 -0.00842 -0.01809 2.71357 D31 0.69205 -0.00003 -0.00812 -0.00858 -0.01670 0.67535 D32 0.67240 -0.00006 -0.00974 -0.00556 -0.01531 0.65709 D33 -1.42650 0.00000 -0.01057 -0.00654 -0.01711 -1.44361 D34 2.81708 -0.00001 -0.00901 -0.00671 -0.01573 2.80135 D35 -0.67345 0.00006 0.00973 0.00555 0.01530 -0.65815 D36 -2.81809 0.00001 0.00900 0.00672 0.01573 -2.80235 D37 1.42544 0.00000 0.01056 0.00656 0.01713 1.44257 D38 -2.81691 0.00003 0.00833 0.00580 0.01415 -2.80276 D39 1.32164 -0.00002 0.00760 0.00697 0.01458 1.33623 D40 -0.71801 -0.00003 0.00916 0.00681 0.01597 -0.70204 D41 1.45156 0.00008 0.00885 0.00743 0.01628 1.46784 D42 -0.69307 0.00003 0.00812 0.00860 0.01672 -0.67635 D43 -2.73273 0.00002 0.00968 0.00844 0.01811 -2.71462 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.043566 0.001800 NO RMS Displacement 0.011728 0.001200 NO Predicted change in Energy=-1.253690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622077 -0.105174 0.387580 2 6 0 -2.076910 1.152995 0.387780 3 1 0 -2.241731 -0.960151 0.689784 4 1 0 -3.100122 1.413989 0.689771 5 6 0 0.222794 0.465854 -1.189880 6 1 0 1.344679 0.476860 -1.213448 7 1 0 -0.113988 -0.036043 -2.136495 8 6 0 -0.293932 1.893718 -1.190123 9 1 0 0.575158 2.603210 -1.214626 10 1 0 -0.874530 2.063337 -2.136452 11 6 0 -0.222323 -0.386015 -0.014375 12 1 0 0.447422 -0.183316 0.866616 13 1 0 -0.099919 -1.469323 -0.278825 14 6 0 -1.180395 2.264028 -0.014256 15 1 0 -1.779040 3.175241 -0.278412 16 1 0 -0.535531 2.536307 0.866538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337857 0.000000 3 H 1.098310 2.140972 0.000000 4 H 2.140979 1.098308 2.524555 0.000000 5 C 2.493592 2.872248 3.411819 3.933678 0.000000 6 H 3.421066 3.837754 4.306928 4.925110 1.122186 7 H 2.941099 3.411574 3.656381 4.359744 1.123122 8 C 2.872052 2.493483 3.933515 3.411576 1.518487 9 H 3.838000 3.421153 4.925361 4.306815 2.166348 10 H 3.410572 2.940440 4.358708 3.655469 2.156866 11 C 1.483156 2.443312 2.214381 3.466636 1.518427 12 H 2.125655 2.896077 2.804690 3.894576 2.168191 13 H 2.149875 3.351030 2.405164 4.272339 2.163116 14 C 2.443291 1.483160 3.466618 2.214401 2.566020 15 H 3.351015 2.149887 4.272348 2.405129 3.489827 16 H 2.896101 2.125702 3.894558 2.804991 3.015076 6 7 8 9 10 6 H 0.000000 7 H 1.800776 0.000000 8 C 2.166351 2.156844 0.000000 9 H 2.261311 2.879310 1.122184 0.000000 10 H 2.879884 2.232895 1.123122 1.800783 0.000000 11 C 2.153560 2.153511 2.566066 3.318440 3.305739 12 H 2.359570 3.058684 3.015601 3.480318 3.976610 13 H 2.597693 2.346365 3.489720 4.232845 4.065770 14 C 3.317835 3.306274 1.518424 2.153578 2.153496 15 H 4.232395 4.066598 2.163115 2.597299 2.346654 16 H 3.478915 3.976542 2.168212 2.359946 3.058851 11 12 13 14 15 11 C 0.000000 12 H 1.125074 0.000000 13 H 1.121817 1.807051 0.000000 14 C 2.817912 3.068422 3.895552 0.000000 15 H 3.895591 4.189048 4.938767 1.121813 0.000000 16 H 3.068235 2.891806 4.188875 1.125070 1.807059 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.668072 1.291268 -0.157712 2 6 0 0.669785 1.290458 -0.157485 3 1 0 -1.260835 2.160364 -0.473289 4 1 0 1.263720 2.158686 -0.473242 5 6 0 -0.760002 -1.200610 -0.167460 6 1 0 -1.131679 -2.037470 0.481249 7 1 0 -1.117604 -1.418236 -1.209652 8 6 0 0.758485 -1.201425 -0.167893 9 1 0 1.129631 -2.039181 0.479959 10 1 0 1.115291 -1.418595 -1.210452 11 6 0 -1.408925 0.090400 0.299241 12 1 0 -1.446045 0.102776 1.423634 13 1 0 -2.469279 0.121163 -0.065689 14 6 0 1.408986 0.088558 0.299442 15 1 0 2.469486 0.118039 -0.065160 16 1 0 1.445760 0.100558 1.423847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6790102 4.6619231 2.6097344 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2033500174 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000436 -0.000003 0.000040 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.109953974701E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-08 -V/T= 0.9995 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 -0.000086777 0.000003495 0.000120886 2 6 -0.000079432 -0.000063565 0.000069016 3 1 0.000045022 -0.000059529 -0.000035163 4 1 0.000002596 0.000076503 -0.000015931 5 6 -0.000008073 0.000114059 -0.000113531 6 1 0.000070299 0.000034252 -0.000048659 7 1 0.000024418 0.000052079 -0.000045007 8 6 0.000065757 -0.000092868 -0.000111736 9 1 0.000075973 0.000018690 -0.000049122 10 1 0.000050880 -0.000024535 -0.000044733 11 6 0.000046309 -0.000195104 0.000036164 12 1 0.000001288 0.000011108 0.000056692 13 1 -0.000069742 -0.000010598 0.000041734 14 6 -0.000085642 0.000179796 0.000042227 15 1 -0.000060650 -0.000034956 0.000041925 16 1 0.000007774 -0.000008828 0.000055239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195104 RMS 0.000069522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282481 RMS 0.000056353 Search for a local minimum. Step number 9 out of a maximum of 99 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 4 5 6 7 8 9 DE= -1.30D-05 DEPred=-1.25D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-02 DXNew= 2.4000D+00 2.8425D-01 Trust test= 1.03D+00 RLast= 9.47D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00212 0.00442 0.00445 0.00555 0.01672 Eigenvalues --- 0.02558 0.03301 0.03648 0.04500 0.04876 Eigenvalues --- 0.05233 0.05821 0.05899 0.07888 0.08803 Eigenvalues --- 0.08929 0.09265 0.09280 0.09899 0.11759 Eigenvalues --- 0.12524 0.15939 0.15997 0.19688 0.20762 Eigenvalues --- 0.21315 0.27796 0.28462 0.28795 0.30950 Eigenvalues --- 0.31358 0.31443 0.31582 0.31582 0.31582 Eigenvalues --- 0.33057 0.34234 0.37059 0.37230 0.37230 Eigenvalues --- 0.51149 0.79302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-5.71729481D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91332 0.22765 -0.14096 Iteration 1 RMS(Cart)= 0.00154209 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52818 0.00009 -0.00005 0.00003 -0.00002 2.52816 R2 2.07551 0.00001 -0.00010 0.00016 0.00006 2.07557 R3 2.80276 0.00010 -0.00012 0.00015 0.00004 2.80280 R4 2.07550 0.00001 -0.00010 0.00016 0.00006 2.07556 R5 2.80277 0.00010 -0.00012 0.00013 0.00002 2.80278 R6 2.12062 0.00007 0.00006 0.00014 0.00020 2.12082 R7 2.12239 0.00001 0.00014 -0.00009 0.00005 2.12244 R8 2.86952 -0.00004 -0.00010 -0.00016 -0.00026 2.86927 R9 2.86941 0.00028 0.00020 0.00045 0.00065 2.87006 R10 2.12062 0.00007 0.00006 0.00014 0.00020 2.12082 R11 2.12239 0.00001 0.00014 -0.00009 0.00005 2.12244 R12 2.86940 0.00028 0.00020 0.00042 0.00061 2.87002 R13 2.12608 0.00005 -0.00005 0.00015 0.00010 2.12618 R14 2.11993 -0.00001 0.00000 0.00004 0.00004 2.11997 R15 2.11992 -0.00001 0.00000 0.00004 0.00005 2.11996 R16 2.12607 0.00005 -0.00005 0.00015 0.00010 2.12617 A1 2.14151 0.00008 -0.00023 0.00037 0.00015 2.14166 A2 2.09321 0.00000 0.00012 0.00043 0.00052 2.09373 A3 2.04838 -0.00008 0.00011 -0.00078 -0.00066 2.04772 A4 2.14152 0.00008 -0.00023 0.00038 0.00015 2.14168 A5 2.09317 0.00000 0.00012 0.00040 0.00049 2.09366 A6 2.04840 -0.00008 0.00011 -0.00077 -0.00065 2.04775 A7 1.86133 -0.00002 0.00004 -0.00035 -0.00031 1.86102 A8 1.90813 -0.00001 0.00000 -0.00036 -0.00036 1.90777 A9 1.89107 0.00004 0.00019 0.00009 0.00028 1.89135 A10 1.89445 -0.00005 -0.00017 -0.00032 -0.00048 1.89397 A11 1.89008 0.00005 -0.00013 0.00050 0.00038 1.89046 A12 2.01297 -0.00001 0.00007 0.00039 0.00044 2.01342 A13 1.90813 -0.00002 0.00000 -0.00035 -0.00034 1.90779 A14 1.89448 -0.00005 -0.00017 -0.00031 -0.00048 1.89400 A15 2.01292 -0.00001 0.00006 0.00036 0.00040 2.01333 A16 1.86134 -0.00002 0.00004 -0.00034 -0.00030 1.86104 A17 1.89110 0.00004 0.00019 0.00011 0.00031 1.89141 A18 1.89006 0.00005 -0.00013 0.00049 0.00036 1.89043 A19 1.96085 0.00003 0.00038 0.00019 0.00056 1.96141 A20 1.89176 -0.00003 -0.00029 -0.00010 -0.00039 1.89137 A21 1.92807 -0.00006 0.00007 -0.00078 -0.00070 1.92736 A22 1.90776 0.00000 0.00020 -0.00001 0.00019 1.90796 A23 1.90422 0.00005 -0.00023 0.00054 0.00032 1.90454 A24 1.86881 0.00001 -0.00016 0.00016 0.00000 1.86880 A25 1.96072 0.00003 0.00038 0.00011 0.00048 1.96119 A26 1.92808 -0.00006 0.00007 -0.00076 -0.00068 1.92740 A27 1.89182 -0.00003 -0.00029 -0.00008 -0.00037 1.89145 A28 1.90423 0.00005 -0.00023 0.00057 0.00035 1.90458 A29 1.90780 0.00000 0.00020 -0.00001 0.00020 1.90799 A30 1.86883 0.00001 -0.00016 0.00017 0.00001 1.86884 D1 -0.00044 0.00001 0.00007 0.00140 0.00147 0.00103 D2 3.12660 0.00001 -0.00066 0.00144 0.00078 3.12738 D3 -3.12680 -0.00001 0.00071 -0.00061 0.00010 -3.12670 D4 0.00024 0.00000 -0.00001 -0.00057 -0.00059 -0.00035 D5 -0.69122 0.00003 0.00074 0.00183 0.00257 -0.68864 D6 1.41871 0.00003 0.00104 0.00187 0.00291 1.42162 D7 -2.82200 -0.00002 0.00072 0.00156 0.00228 -2.81972 D8 2.46481 0.00001 0.00135 -0.00008 0.00127 2.46608 D9 -1.70845 0.00001 0.00165 -0.00004 0.00161 -1.70684 D10 0.33403 -0.00004 0.00133 -0.00036 0.00098 0.33500 D11 0.69122 -0.00002 -0.00072 -0.00103 -0.00175 0.68947 D12 2.82193 0.00003 -0.00070 -0.00076 -0.00146 2.82047 D13 -1.41871 -0.00002 -0.00102 -0.00103 -0.00205 -1.42076 D14 -2.46416 -0.00001 -0.00141 -0.00099 -0.00240 -2.46656 D15 -0.33345 0.00003 -0.00139 -0.00072 -0.00211 -0.33556 D16 1.70909 -0.00001 -0.00171 -0.00099 -0.00270 1.70640 D17 0.00077 0.00000 0.00000 -0.00007 -0.00008 0.00069 D18 2.02481 -0.00005 -0.00005 -0.00084 -0.00089 2.02392 D19 -2.13476 -0.00003 -0.00030 -0.00020 -0.00050 -2.13526 D20 -2.02324 0.00005 0.00004 0.00072 0.00076 -2.02248 D21 0.00080 0.00000 0.00000 -0.00005 -0.00005 0.00075 D22 2.12442 0.00002 -0.00025 0.00059 0.00033 2.12475 D23 2.13630 0.00003 0.00029 0.00004 0.00033 2.13663 D24 -2.12285 -0.00002 0.00025 -0.00073 -0.00048 -2.12333 D25 0.00077 0.00000 0.00000 -0.00009 -0.00009 0.00068 D26 2.80171 -0.00002 -0.00052 -0.00155 -0.00207 2.79964 D27 0.70101 0.00000 -0.00053 -0.00154 -0.00208 0.69893 D28 -1.33721 -0.00004 -0.00033 -0.00203 -0.00236 -1.33957 D29 -1.46892 0.00001 -0.00044 -0.00166 -0.00210 -1.47101 D30 2.71357 0.00003 -0.00046 -0.00165 -0.00210 2.71147 D31 0.67535 -0.00001 -0.00025 -0.00213 -0.00238 0.67296 D32 0.65709 -0.00002 -0.00071 -0.00142 -0.00213 0.65496 D33 -1.44361 0.00000 -0.00073 -0.00141 -0.00214 -1.44575 D34 2.80135 -0.00004 -0.00052 -0.00190 -0.00242 2.79893 D35 -0.65815 0.00002 0.00071 0.00134 0.00205 -0.65611 D36 -2.80235 0.00004 0.00052 0.00182 0.00234 -2.80001 D37 1.44257 0.00000 0.00072 0.00130 0.00202 1.44459 D38 -2.80276 0.00002 0.00052 0.00146 0.00197 -2.80079 D39 1.33623 0.00004 0.00032 0.00194 0.00227 1.33849 D40 -0.70204 0.00000 0.00053 0.00142 0.00195 -0.70009 D41 1.46784 -0.00001 0.00044 0.00154 0.00198 1.46982 D42 -0.67635 0.00001 0.00025 0.00203 0.00228 -0.67408 D43 -2.71462 -0.00003 0.00045 0.00150 0.00195 -2.71267 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005652 0.001800 NO RMS Displacement 0.001542 0.001200 NO Predicted change in Energy=-8.381239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.621708 -0.105023 0.388785 2 6 0 -2.076681 1.153084 0.388592 3 1 0 -2.241100 -0.960083 0.691408 4 1 0 -3.099447 1.414394 0.691935 5 6 0 0.223209 0.466082 -1.189811 6 1 0 1.345204 0.477475 -1.212918 7 1 0 -0.112704 -0.034975 -2.137209 8 6 0 -0.293450 1.893825 -1.190087 9 1 0 0.575986 2.603077 -1.214065 10 1 0 -0.872778 2.063358 -2.137239 11 6 0 -0.222611 -0.386806 -0.014870 12 1 0 0.447812 -0.186307 0.866177 13 1 0 -0.102313 -1.470077 -0.280530 14 6 0 -1.181200 2.264445 -0.014869 15 1 0 -1.781362 3.174346 -0.280207 16 1 0 -0.537303 2.538704 0.866083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337846 0.000000 3 H 1.098342 2.141076 0.000000 4 H 2.141083 1.098340 2.524856 0.000000 5 C 2.494362 2.872772 3.412586 3.934501 0.000000 6 H 3.421596 3.838043 4.307505 4.925566 1.122291 7 H 2.943237 3.412969 3.658820 4.361807 1.123147 8 C 2.872716 2.494160 3.934229 3.412547 1.518350 9 H 3.838331 3.421641 4.925739 4.307506 2.166054 10 H 3.412267 2.942414 4.360590 3.658337 2.156408 11 C 1.483176 2.443689 2.213994 3.466998 1.518769 12 H 2.125422 2.897433 2.803483 3.895593 2.168673 13 H 2.149399 3.350645 2.403989 4.271846 2.163669 14 C 2.443637 1.483169 3.466958 2.214007 2.566508 15 H 3.350716 2.149420 4.271873 2.404129 3.490039 16 H 2.897074 2.125471 3.895503 2.803387 3.016760 6 7 8 9 10 6 H 0.000000 7 H 1.800670 0.000000 8 C 2.166046 2.156381 0.000000 9 H 2.260504 2.878508 1.122289 0.000000 10 H 2.879033 2.231751 1.123147 1.800684 0.000000 11 C 2.154146 2.154110 2.566600 3.318919 3.306126 12 H 2.359779 3.058988 3.017389 3.482024 3.978122 13 H 2.599541 2.346674 3.489937 4.233457 4.065236 14 C 3.318328 3.306561 1.518749 2.154169 2.154070 15 H 4.233022 4.066032 2.163676 2.599140 2.346995 16 H 3.480624 3.977924 2.168679 2.360206 3.059157 11 12 13 14 15 11 C 0.000000 12 H 1.125127 0.000000 13 H 1.121839 1.807108 0.000000 14 C 2.819225 3.071825 3.896310 0.000000 15 H 3.896397 4.192540 4.938609 1.121837 0.000000 16 H 3.071436 2.897608 4.192167 1.125121 1.807126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.668468 1.291419 -0.157104 2 6 0 0.669379 1.290910 -0.157211 3 1 0 -1.261660 2.160314 -0.472538 4 1 0 1.263196 2.159666 -0.471845 5 6 0 -0.759540 -1.201261 -0.166868 6 1 0 -1.130655 -2.037916 0.482608 7 1 0 -1.116526 -1.420698 -1.208917 8 6 0 0.758810 -1.201626 -0.167235 9 1 0 1.129849 -2.038906 0.481476 10 1 0 1.115225 -1.420452 -1.209608 11 6 0 -1.409621 0.090124 0.298299 12 1 0 -1.449100 0.102983 1.422660 13 1 0 -2.469215 0.121189 -0.068875 14 6 0 1.409604 0.089169 0.298504 15 1 0 2.469394 0.119578 -0.068153 16 1 0 1.448508 0.101838 1.422881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6776228 4.6608664 2.6081731 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1902736818 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 0.000008 -0.000157 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.109960472738E-01 A.U. after 9 cycles NFock= 8 Conv=0.20D-08 -V/T= 0.9995 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 -0.000089801 0.000041046 -0.000058596 2 6 -0.000007051 -0.000079990 0.000075950 3 1 0.000030944 -0.000021521 0.000016852 4 1 -0.000004457 0.000031195 -0.000026888 5 6 -0.000032834 -0.000077716 0.000072027 6 1 0.000006344 -0.000015578 0.000004642 7 1 0.000012545 -0.000011156 0.000010176 8 6 -0.000070211 0.000038308 0.000065726 9 1 -0.000005400 0.000015248 0.000004340 10 1 0.000003603 0.000016464 0.000008670 11 6 0.000088545 -0.000029841 -0.000065715 12 1 0.000012866 0.000018909 -0.000010179 13 1 -0.000014250 0.000025131 -0.000001901 14 6 0.000042443 0.000084000 -0.000083899 15 1 0.000005853 -0.000028826 -0.000001745 16 1 0.000020859 -0.000005674 -0.000009462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089801 RMS 0.000042083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099266 RMS 0.000021339 Search for a local minimum. Step number 10 out of a maximum of 99 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 4 5 6 7 8 9 10 DE= -6.50D-07 DEPred=-8.38D-07 R= 7.75D-01 Trust test= 7.75D-01 RLast= 1.21D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00188 0.00445 0.00477 0.00588 0.01662 Eigenvalues --- 0.02557 0.03312 0.03644 0.04460 0.04875 Eigenvalues --- 0.05154 0.05818 0.05838 0.07894 0.08807 Eigenvalues --- 0.08987 0.09271 0.09795 0.10094 0.11764 Eigenvalues --- 0.12487 0.14860 0.15997 0.19701 0.20770 Eigenvalues --- 0.21180 0.27800 0.28471 0.28800 0.31283 Eigenvalues --- 0.31436 0.31582 0.31582 0.31582 0.31887 Eigenvalues --- 0.34139 0.36907 0.37230 0.37230 0.40708 Eigenvalues --- 0.51411 0.79204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-8.08001282D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92923 0.14720 -0.12055 0.04413 Iteration 1 RMS(Cart)= 0.00051658 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52816 0.00000 0.00001 -0.00006 -0.00005 2.52811 R2 2.07557 0.00000 0.00006 -0.00006 0.00000 2.07557 R3 2.80280 0.00005 0.00002 0.00008 0.00010 2.80289 R4 2.07556 0.00000 0.00006 -0.00005 0.00001 2.07557 R5 2.80278 0.00006 0.00002 0.00016 0.00017 2.80296 R6 2.12082 0.00001 -0.00005 0.00011 0.00007 2.12089 R7 2.12244 -0.00001 -0.00001 0.00001 0.00000 2.12244 R8 2.86927 0.00007 0.00004 0.00008 0.00013 2.86939 R9 2.87006 -0.00010 -0.00019 0.00001 -0.00018 2.86988 R10 2.12082 0.00001 -0.00005 0.00011 0.00007 2.12088 R11 2.12244 -0.00001 -0.00001 0.00001 0.00000 2.12244 R12 2.87002 -0.00009 -0.00019 0.00009 -0.00010 2.86992 R13 2.12618 0.00000 0.00001 0.00001 0.00003 2.12621 R14 2.11997 -0.00003 0.00002 -0.00007 -0.00005 2.11992 R15 2.11996 -0.00003 0.00002 -0.00008 -0.00005 2.11991 R16 2.12617 0.00000 0.00001 0.00001 0.00003 2.12620 A1 2.14166 0.00004 -0.00007 0.00027 0.00020 2.14186 A2 2.09373 0.00000 0.00010 0.00003 0.00013 2.09385 A3 2.04772 -0.00004 -0.00003 -0.00032 -0.00036 2.04736 A4 2.14168 0.00004 -0.00007 0.00026 0.00019 2.14187 A5 2.09366 0.00000 0.00010 0.00010 0.00020 2.09386 A6 2.04775 -0.00003 -0.00003 -0.00033 -0.00036 2.04739 A7 1.86102 0.00000 -0.00003 -0.00011 -0.00013 1.86088 A8 1.90777 0.00001 0.00001 0.00001 0.00002 1.90779 A9 1.89135 -0.00001 -0.00013 0.00011 -0.00002 1.89133 A10 1.89397 0.00001 0.00007 -0.00007 0.00000 1.89397 A11 1.89046 -0.00001 -0.00005 0.00004 -0.00001 1.89045 A12 2.01342 0.00001 0.00012 0.00000 0.00012 2.01354 A13 1.90779 0.00001 0.00000 -0.00003 -0.00003 1.90776 A14 1.89400 0.00001 0.00007 -0.00007 0.00000 1.89400 A15 2.01333 0.00001 0.00012 0.00009 0.00021 2.01354 A16 1.86104 0.00000 -0.00003 -0.00012 -0.00015 1.86089 A17 1.89141 -0.00002 -0.00013 0.00004 -0.00009 1.89132 A18 1.89043 -0.00001 -0.00005 0.00009 0.00004 1.89046 A19 1.96141 -0.00001 0.00004 -0.00003 0.00000 1.96141 A20 1.89137 0.00002 0.00005 -0.00004 0.00001 1.89138 A21 1.92736 0.00000 -0.00002 -0.00014 -0.00016 1.92720 A22 1.90796 -0.00002 -0.00001 -0.00008 -0.00009 1.90787 A23 1.90454 0.00001 -0.00008 0.00017 0.00009 1.90463 A24 1.86880 0.00001 0.00002 0.00013 0.00015 1.86895 A25 1.96119 -0.00001 0.00004 0.00017 0.00022 1.96141 A26 1.92740 0.00000 -0.00002 -0.00017 -0.00020 1.92720 A27 1.89145 0.00001 0.00005 -0.00010 -0.00005 1.89140 A28 1.90458 0.00001 -0.00008 0.00012 0.00004 1.90462 A29 1.90799 -0.00002 -0.00001 -0.00011 -0.00012 1.90787 A30 1.86884 0.00001 0.00002 0.00009 0.00011 1.86894 D1 0.00103 -0.00002 -0.00015 -0.00311 -0.00327 -0.00224 D2 3.12738 0.00000 0.00004 -0.00079 -0.00075 3.12662 D3 -3.12670 0.00000 -0.00014 -0.00076 -0.00090 -3.12760 D4 -0.00035 0.00001 0.00005 0.00156 0.00161 0.00127 D5 -0.68864 0.00000 0.00037 -0.00081 -0.00044 -0.68908 D6 1.42162 -0.00002 0.00042 -0.00096 -0.00054 1.42108 D7 -2.81972 0.00000 0.00047 -0.00091 -0.00044 -2.82016 D8 2.46608 0.00001 0.00039 0.00141 0.00180 2.46788 D9 -1.70684 -0.00001 0.00044 0.00127 0.00170 -1.70514 D10 0.33500 0.00001 0.00048 0.00132 0.00179 0.33680 D11 0.68947 -0.00001 -0.00045 -0.00133 -0.00177 0.68769 D12 2.82047 -0.00001 -0.00054 -0.00117 -0.00171 2.81876 D13 -1.42076 0.00001 -0.00050 -0.00122 -0.00172 -1.42248 D14 -2.46656 0.00000 -0.00027 0.00088 0.00061 -2.46595 D15 -0.33556 0.00000 -0.00036 0.00103 0.00067 -0.33488 D16 1.70640 0.00002 -0.00032 0.00098 0.00066 1.70706 D17 0.00069 0.00000 0.00001 0.00027 0.00028 0.00097 D18 2.02392 0.00001 0.00002 0.00006 0.00008 2.02400 D19 -2.13526 0.00001 0.00009 0.00018 0.00027 -2.13499 D20 -2.02248 -0.00001 0.00000 0.00043 0.00043 -2.02205 D21 0.00075 0.00000 0.00001 0.00022 0.00023 0.00098 D22 2.12475 0.00000 0.00008 0.00034 0.00042 2.12517 D23 2.13663 0.00000 -0.00007 0.00042 0.00035 2.13698 D24 -2.12333 0.00000 -0.00006 0.00022 0.00015 -2.12317 D25 0.00068 0.00000 0.00001 0.00033 0.00034 0.00102 D26 2.79964 0.00001 -0.00039 -0.00010 -0.00049 2.79916 D27 0.69893 0.00001 -0.00047 0.00003 -0.00044 0.69849 D28 -1.33957 0.00000 -0.00045 -0.00017 -0.00062 -1.34019 D29 -1.47101 -0.00001 -0.00052 -0.00014 -0.00066 -1.47167 D30 2.71147 -0.00001 -0.00060 -0.00001 -0.00061 2.71085 D31 0.67296 -0.00001 -0.00058 -0.00022 -0.00080 0.67217 D32 0.65496 0.00000 -0.00038 -0.00020 -0.00058 0.65438 D33 -1.44575 0.00000 -0.00047 -0.00007 -0.00053 -1.44629 D34 2.79893 0.00000 -0.00044 -0.00028 -0.00072 2.79821 D35 -0.65611 0.00000 0.00039 0.00030 0.00069 -0.65542 D36 -2.80001 0.00000 0.00045 0.00032 0.00076 -2.79924 D37 1.44459 0.00000 0.00047 0.00021 0.00068 1.44527 D38 -2.80079 -0.00001 0.00040 0.00025 0.00065 -2.80014 D39 1.33849 0.00000 0.00046 0.00027 0.00072 1.33922 D40 -0.70009 -0.00001 0.00048 0.00016 0.00064 -0.69945 D41 1.46982 0.00001 0.00052 0.00033 0.00086 1.47068 D42 -0.67408 0.00001 0.00059 0.00035 0.00093 -0.67315 D43 -2.71267 0.00001 0.00061 0.00024 0.00085 -2.71182 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-1.553773D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3378 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4832 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4832 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.1223 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1231 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5184 -DE/DX = 0.0001 ! ! R9 R(5,11) 1.5188 -DE/DX = -0.0001 ! ! R10 R(8,9) 1.1223 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1231 -DE/DX = 0.0 ! ! R12 R(8,14) 1.5187 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.1251 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1218 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1218 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1251 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.708 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.9619 -DE/DX = 0.0 ! ! A3 A(3,1,11) 117.3256 -DE/DX = 0.0 ! ! A4 A(1,2,4) 122.709 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9581 -DE/DX = 0.0 ! ! A6 A(4,2,14) 117.3274 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.6284 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.3074 -DE/DX = 0.0 ! ! A9 A(6,5,11) 108.3664 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.5162 -DE/DX = 0.0 ! ! A11 A(7,5,11) 108.3151 -DE/DX = 0.0 ! ! A12 A(8,5,11) 115.3604 -DE/DX = 0.0 ! ! A13 A(5,8,9) 109.3081 -DE/DX = 0.0 ! ! A14 A(5,8,10) 108.5183 -DE/DX = 0.0 ! ! A15 A(5,8,14) 115.3551 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.6298 -DE/DX = 0.0 ! ! A17 A(9,8,14) 108.3696 -DE/DX = 0.0 ! ! A18 A(10,8,14) 108.3134 -DE/DX = 0.0 ! ! A19 A(1,11,5) 112.3804 -DE/DX = 0.0 ! ! A20 A(1,11,12) 108.3677 -DE/DX = 0.0 ! ! A21 A(1,11,13) 110.4297 -DE/DX = 0.0 ! ! A22 A(5,11,12) 109.3178 -DE/DX = 0.0 ! ! A23 A(5,11,13) 109.1222 -DE/DX = 0.0 ! ! A24 A(12,11,13) 107.0745 -DE/DX = 0.0 ! ! A25 A(2,14,8) 112.3681 -DE/DX = 0.0 ! ! A26 A(2,14,15) 110.4319 -DE/DX = 0.0 ! ! A27 A(2,14,16) 108.3722 -DE/DX = 0.0 ! ! A28 A(8,14,15) 109.1242 -DE/DX = 0.0 ! ! A29 A(8,14,16) 109.32 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.0766 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0588 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) 179.1856 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) -179.1466 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) -0.0198 -DE/DX = 0.0 ! ! D5 D(2,1,11,5) -39.4564 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 81.4528 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -161.5583 -DE/DX = 0.0 ! ! D8 D(3,1,11,5) 141.2961 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -97.7946 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 19.1943 -DE/DX = 0.0 ! ! D11 D(1,2,14,8) 39.5036 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 161.6011 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -81.4036 -DE/DX = 0.0 ! ! D14 D(4,2,14,8) -141.3234 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -19.2259 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 97.7694 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 0.0398 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 115.9621 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -122.3413 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -115.8794 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0429 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 121.7395 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 122.4198 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -121.6578 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) 0.0387 -DE/DX = 0.0 ! ! D26 D(6,5,11,1) 160.4077 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 40.0459 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -76.7517 -DE/DX = 0.0 ! ! D29 D(7,5,11,1) -84.2827 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 155.3556 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 38.5579 -DE/DX = 0.0 ! ! D32 D(8,5,11,1) 37.5263 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -82.8355 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 160.3669 -DE/DX = 0.0 ! ! D35 D(5,8,14,2) -37.5921 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) -160.4287 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) 82.7688 -DE/DX = 0.0 ! ! D38 D(9,8,14,2) -160.4733 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) 76.6901 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) -40.1124 -DE/DX = 0.0 ! ! D41 D(10,8,14,2) 84.2147 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -38.6219 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) -155.4244 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.621708 -0.105023 0.388785 2 6 0 -2.076681 1.153084 0.388592 3 1 0 -2.241100 -0.960083 0.691408 4 1 0 -3.099447 1.414394 0.691935 5 6 0 0.223209 0.466082 -1.189811 6 1 0 1.345204 0.477475 -1.212918 7 1 0 -0.112704 -0.034975 -2.137209 8 6 0 -0.293450 1.893825 -1.190087 9 1 0 0.575986 2.603077 -1.214065 10 1 0 -0.872778 2.063358 -2.137239 11 6 0 -0.222611 -0.386806 -0.014870 12 1 0 0.447812 -0.186307 0.866177 13 1 0 -0.102313 -1.470077 -0.280530 14 6 0 -1.181200 2.264445 -0.014869 15 1 0 -1.781362 3.174346 -0.280207 16 1 0 -0.537303 2.538704 0.866083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337846 0.000000 3 H 1.098342 2.141076 0.000000 4 H 2.141083 1.098340 2.524856 0.000000 5 C 2.494362 2.872772 3.412586 3.934501 0.000000 6 H 3.421596 3.838043 4.307505 4.925566 1.122291 7 H 2.943237 3.412969 3.658820 4.361807 1.123147 8 C 2.872716 2.494160 3.934229 3.412547 1.518350 9 H 3.838331 3.421641 4.925739 4.307506 2.166054 10 H 3.412267 2.942414 4.360590 3.658337 2.156408 11 C 1.483176 2.443689 2.213994 3.466998 1.518769 12 H 2.125422 2.897433 2.803483 3.895593 2.168673 13 H 2.149399 3.350645 2.403989 4.271846 2.163669 14 C 2.443637 1.483169 3.466958 2.214007 2.566508 15 H 3.350716 2.149420 4.271873 2.404129 3.490039 16 H 2.897074 2.125471 3.895503 2.803387 3.016760 6 7 8 9 10 6 H 0.000000 7 H 1.800670 0.000000 8 C 2.166046 2.156381 0.000000 9 H 2.260504 2.878508 1.122289 0.000000 10 H 2.879033 2.231751 1.123147 1.800684 0.000000 11 C 2.154146 2.154110 2.566600 3.318919 3.306126 12 H 2.359779 3.058988 3.017389 3.482024 3.978122 13 H 2.599541 2.346674 3.489937 4.233457 4.065236 14 C 3.318328 3.306561 1.518749 2.154169 2.154070 15 H 4.233022 4.066032 2.163676 2.599140 2.346995 16 H 3.480624 3.977924 2.168679 2.360206 3.059157 11 12 13 14 15 11 C 0.000000 12 H 1.125127 0.000000 13 H 1.121839 1.807108 0.000000 14 C 2.819225 3.071825 3.896310 0.000000 15 H 3.896397 4.192540 4.938609 1.121837 0.000000 16 H 3.071436 2.897608 4.192167 1.125121 1.807126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.668468 1.291419 -0.157104 2 6 0 0.669379 1.290910 -0.157211 3 1 0 -1.261660 2.160314 -0.472538 4 1 0 1.263196 2.159666 -0.471845 5 6 0 -0.759540 -1.201261 -0.166868 6 1 0 -1.130655 -2.037916 0.482608 7 1 0 -1.116526 -1.420698 -1.208917 8 6 0 0.758810 -1.201626 -0.167235 9 1 0 1.129849 -2.038906 0.481476 10 1 0 1.115225 -1.420452 -1.209608 11 6 0 -1.409621 0.090124 0.298299 12 1 0 -1.449100 0.102983 1.422660 13 1 0 -2.469215 0.121189 -0.068875 14 6 0 1.409604 0.089169 0.298504 15 1 0 2.469394 0.119578 -0.068153 16 1 0 1.448508 0.101838 1.422881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6776228 4.6608664 2.6081731 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42114 -1.15812 -1.15415 -0.88322 -0.83651 Alpha occ. eigenvalues -- -0.64856 -0.62432 -0.60062 -0.53230 -0.50162 Alpha occ. eigenvalues -- -0.50142 -0.47880 -0.47297 -0.42287 -0.42032 Alpha occ. eigenvalues -- -0.39665 -0.35149 Alpha virt. eigenvalues -- 0.04863 0.13673 0.14324 0.14437 0.15821 Alpha virt. eigenvalues -- 0.15985 0.16475 0.16616 0.17325 0.17801 Alpha virt. eigenvalues -- 0.18070 0.18461 0.18971 0.19434 0.19519 Alpha virt. eigenvalues -- 0.21311 0.22244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167162 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.876129 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.876126 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149825 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924620 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.922323 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.149826 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.924614 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.922317 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.129221 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913180 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.917551 0.000000 0.000000 0.000000 14 C 0.000000 4.129223 0.000000 0.000000 15 H 0.000000 0.000000 0.917546 0.000000 16 H 0.000000 0.000000 0.000000 0.913175 Mulliken charges: 1 1 C -0.167161 2 C -0.167162 3 H 0.123871 4 H 0.123874 5 C -0.149825 6 H 0.075380 7 H 0.077677 8 C -0.149826 9 H 0.075386 10 H 0.077683 11 C -0.129221 12 H 0.086820 13 H 0.082449 14 C -0.129223 15 H 0.082454 16 H 0.086825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043290 2 C -0.043289 5 C 0.003233 8 C 0.003243 11 C 0.040048 14 C 0.040055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2124 Z= 0.1187 Tot= 0.2433 N-N= 1.451902736818D+02 E-N=-2.459512017934D+02 KE=-2.164115979173D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RAM1|ZDO|C6H10|JP1713|25-Jan-2016| 0||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-1.6217077694,-0.1050228268,0.3887851503|C,-2.0766808863, 1.1530837367,0.3885915927|H,-2.2410995983,-0.9600829749,0.6914081282|H ,-3.099446587,1.4143937558,0.6919347863|C,0.2232085517,0.466081546,-1. 1898105544|H,1.3452036618,0.4774752962,-1.2129179986|H,-0.1127038067,- 0.0349754074,-2.1372089653|C,-0.2934501685,1.8938251676,-1.1900871052| H,0.5759859409,2.6030766314,-1.2140645933|H,-0.8727777268,2.0633577017 ,-2.1372389232|C,-0.2226113695,-0.3868061571,-0.0148697833|H,0.4478115 481,-0.1863066265,0.8661768897|H,-0.1023132169,-1.4700767275,-0.280530 0839|C,-1.1812002102,2.264445329,-0.0148687926|H,-1.7813619717,3.17434 5614,-0.2802072735|H,-0.5373030013,2.5387041919,0.8660833961||Version= EM64W-G09RevD.01|State=1-A|HF=-0.010996|RMSD=2.002e-009|RMSF=4.208e-00 5|Dipole=0.0886838,0.0320383,-0.0164094|PG=C01 [X(C6H10)]||@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 13:59:12 2016.