Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10540. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other di ene thing.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.16614 -0.58672 0. C -1.72036 -0.58672 0. C -1.0217 0.63973 -0.29202 C -1.74817 1.8062 0.00013 C -3.13813 1.8062 0.00025 C -3.86466 0.63972 0.29227 C -3.59314 -1.96963 0.17329 C -1.29338 -1.96942 -0.17364 H 0.07709 0.65578 -0.28815 H -1.20218 2.73283 0.23213 H -3.68415 2.73286 -0.23149 H -4.96342 0.65595 0.28841 H -4.63586 -2.20784 0.20319 H -0.25066 -2.20764 -0.20336 H -2.86387 -2.74654 0.27058 H -2.02265 -2.74629 -0.27139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.4414 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.4414 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.07 estimate D2E/DX2 ! ! R15 R(8,14) 1.07 estimate D2E/DX2 ! ! R16 R(8,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.9878 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 129.8802 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.9939 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 129.8724 estimate D2E/DX2 ! ! A7 A(2,3,4) 114.4376 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.7606 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 114.439 estimate D2E/DX2 ! ! A17 A(1,6,12) 119.7636 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,7,15) 120.0 estimate D2E/DX2 ! ! A21 A(13,7,15) 120.0 estimate D2E/DX2 ! ! A22 A(2,8,14) 120.0 estimate D2E/DX2 ! ! A23 A(2,8,16) 120.0 estimate D2E/DX2 ! ! A24 A(14,8,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -26.7968 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 173.7537 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 173.7495 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 14.3 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 25.6905 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.5487 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.7596 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -26.3822 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 179.9965 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -0.0035 estimate D2E/DX2 ! ! D11 D(6,1,7,13) 23.5781 estimate D2E/DX2 ! ! D12 D(6,1,7,15) -156.4219 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 25.6861 estimate D2E/DX2 ! ! D14 D(1,2,3,9) 179.5506 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 179.7531 estimate D2E/DX2 ! ! D16 D(8,2,3,9) -26.3824 estimate D2E/DX2 ! ! D17 D(1,2,8,14) -179.9881 estimate D2E/DX2 ! ! D18 D(1,2,8,16) 0.0119 estimate D2E/DX2 ! ! D19 D(3,2,8,14) 23.5941 estimate D2E/DX2 ! ! D20 D(3,2,8,16) -156.4059 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -26.2856 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 153.7137 estimate D2E/DX2 ! ! D23 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 28.11 estimate D2E/DX2 ! ! D26 D(3,4,5,11) -151.8988 estimate D2E/DX2 ! ! D27 D(10,4,5,6) -151.8893 estimate D2E/DX2 ! ! D28 D(10,4,5,11) 28.1018 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -26.2925 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 153.7163 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.166139 -0.586725 0.000000 2 6 0 -1.720360 -0.586725 0.000000 3 6 0 -1.021696 0.639729 -0.292020 4 6 0 -1.748167 1.806203 0.000130 5 6 0 -3.138130 1.806202 0.000247 6 6 0 -3.864655 0.639720 0.292270 7 6 0 -3.593143 -1.969629 0.173288 8 6 0 -1.293383 -1.969424 -0.173638 9 1 0 0.077091 0.655781 -0.288151 10 1 0 -1.202180 2.732833 0.232127 11 1 0 -3.684154 2.732863 -0.231492 12 1 0 -4.963418 0.655949 0.288412 13 1 0 -4.635861 -2.207840 0.203194 14 1 0 -0.250661 -2.207643 -0.203359 15 1 0 -2.863867 -2.746540 0.270583 16 1 0 -2.022647 -2.746288 -0.271390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.487589 1.441387 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.441358 2.487487 2.902380 2.434246 1.404919 7 C 1.457664 2.334474 3.692912 4.206047 3.807083 8 C 2.334357 1.457503 2.625930 3.806886 4.205791 9 H 3.485024 2.204014 1.098911 2.176728 3.426994 10 H 3.863998 3.367768 2.165269 1.100258 2.158776 11 H 3.367728 3.863902 3.387264 2.158795 1.100248 12 H 2.204003 3.484945 3.984260 3.426956 2.176648 13 H 2.197586 3.342073 4.627750 4.948995 4.289163 14 H 3.341967 2.197440 2.951251 4.288927 4.948725 15 H 2.197586 2.458786 3.895759 4.695254 4.569000 16 H 2.458646 2.197440 3.530927 4.568834 4.695025 6 7 8 9 10 6 C 0.000000 7 C 2.626134 0.000000 8 C 3.692715 2.325780 0.000000 9 H 3.984283 4.536112 2.963614 0.000000 10 H 3.387257 5.275729 4.720613 2.494268 0.000000 11 H 2.165214 4.720758 5.275475 4.297028 2.524903 12 H 1.098889 2.963877 4.535992 5.073377 4.296920 13 H 2.951490 1.070000 3.372092 5.536575 6.016748 14 H 4.627535 3.372046 1.070000 2.883367 5.050084 15 H 3.531120 1.070000 1.807668 4.531799 5.725925 16 H 3.895608 1.807594 1.070000 3.997906 5.563045 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.050272 2.883720 0.000000 14 H 6.016500 5.536431 4.404005 0.000000 15 H 5.563165 3.998170 1.853294 2.709959 0.000000 16 H 5.725670 4.531747 2.709990 1.853294 1.000693 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.507233 -0.717617 0.087140 2 6 0 -0.507117 0.717614 -0.087180 3 6 0 0.719365 1.446306 0.118599 4 6 0 1.885809 0.689831 -0.083706 5 6 0 1.885696 -0.690006 0.083768 6 6 0 0.719184 -1.446361 -0.118649 7 6 0 -1.890155 -1.162305 -0.033544 8 6 0 -1.889799 1.162506 0.033565 9 1 0 0.735505 2.536610 -0.017722 10 1 0 2.812505 1.203799 -0.379743 11 1 0 2.812291 -1.204169 0.379748 12 1 0 0.735324 -2.536643 0.017662 13 1 0 -2.128447 -2.201006 0.062464 14 1 0 -2.127937 2.201221 -0.062678 15 1 0 -2.666999 -0.450028 -0.218141 16 1 0 -2.666731 0.450401 0.218451 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7829769 2.1858509 1.3937874 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.9516873950 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.233650196518 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.09948 -1.03918 -0.95166 -0.87391 -0.84176 Alpha occ. eigenvalues -- -0.76038 -0.70078 -0.64199 -0.60990 -0.57116 Alpha occ. eigenvalues -- -0.53081 -0.52701 -0.50170 -0.48605 -0.45281 Alpha occ. eigenvalues -- -0.43000 -0.42241 -0.37599 -0.36490 -0.29247 Alpha virt. eigenvalues -- -0.04766 0.02431 0.02758 0.08828 0.14667 Alpha virt. eigenvalues -- 0.15332 0.17106 0.17190 0.17656 0.18467 Alpha virt. eigenvalues -- 0.18679 0.20241 0.20515 0.21023 0.21843 Alpha virt. eigenvalues -- 0.22025 0.22454 0.23295 0.23755 0.26588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.964965 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.964991 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151840 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140135 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140106 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151876 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.387545 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.387548 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847196 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850486 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850494 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847200 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.855380 0.000000 0.000000 0.000000 14 H 0.000000 0.855378 0.000000 0.000000 15 H 0.000000 0.000000 0.802438 0.000000 16 H 0.000000 0.000000 0.000000 0.802422 Mulliken charges: 1 1 C 0.035035 2 C 0.035009 3 C -0.151840 4 C -0.140135 5 C -0.140106 6 C -0.151876 7 C -0.387545 8 C -0.387548 9 H 0.152804 10 H 0.149514 11 H 0.149506 12 H 0.152800 13 H 0.144620 14 H 0.144622 15 H 0.197562 16 H 0.197578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035035 2 C 0.035009 3 C 0.000964 4 C 0.009380 5 C 0.009400 6 C 0.000924 7 C -0.045363 8 C -0.045348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4333 Y= 0.0002 Z= 0.0001 Tot= 0.4333 N-N= 1.879516873950D+02 E-N=-3.257830915444D+02 KE=-2.470429331928D+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 -0.033081232 -0.095657427 0.063916257 2 6 0.033063885 -0.095556205 -0.063939956 3 6 -0.007294298 0.032448463 0.059877316 4 6 0.072343015 -0.025966312 -0.020949101 5 6 -0.072345714 -0.025968355 0.020959046 6 6 0.007288028 0.032461929 -0.059872002 7 6 -0.070215499 0.119894749 0.002017753 8 6 0.070243804 0.119803860 -0.001984937 9 1 -0.007712361 -0.001392249 -0.008558247 10 1 -0.002864326 -0.001387281 -0.009987917 11 1 0.002867625 -0.001382481 0.009979918 12 1 0.007697982 -0.001401339 0.008560126 13 1 0.000101649 -0.001825712 -0.000463079 14 1 -0.000095779 -0.001833315 0.000455370 15 1 -0.067862589 -0.026129514 0.037913402 16 1 0.067865810 -0.026108811 -0.037923949 ------------------------------------------------------------------- Cartesian Forces: Max 0.119894749 RMS 0.046383112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.294138820 RMS 0.078155458 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01326 0.01326 0.01328 0.01328 0.01654 Eigenvalues --- 0.01718 0.01794 0.01938 0.02096 0.02097 Eigenvalues --- 0.02156 0.02274 0.02425 0.14168 0.14269 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20133 0.20438 0.22759 0.22759 Eigenvalues --- 0.23972 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.36971 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37258 0.37279 0.37521 0.38996 0.43492 Eigenvalues --- 0.43841 0.46243 RFO step: Lambda=-5.58332311D-01 EMin= 1.32596800D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.17292838 RMS(Int)= 0.00909065 Iteration 2 RMS(Cart)= 0.01305331 RMS(Int)= 0.00049534 Iteration 3 RMS(Cart)= 0.00010029 RMS(Int)= 0.00049399 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00049399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.21640 0.00000 0.08797 0.08786 2.81999 R2 2.72377 0.01679 0.00000 0.00769 0.00765 2.73142 R3 2.75459 -0.04211 0.00000 -0.01731 -0.01731 2.73727 R4 2.72383 0.01678 0.00000 0.00769 0.00764 2.73147 R5 2.75428 -0.04202 0.00000 -0.01727 -0.01727 2.73701 R6 2.65490 -0.05602 0.00000 -0.02223 -0.02218 2.63272 R7 2.07664 -0.00776 0.00000 -0.00331 -0.00331 2.07333 R8 2.62665 0.00916 0.00000 0.00297 0.00308 2.62973 R9 2.07919 -0.00470 0.00000 -0.00201 -0.00201 2.07718 R10 2.65491 -0.05602 0.00000 -0.02223 -0.02217 2.63274 R11 2.07917 -0.00469 0.00000 -0.00201 -0.00201 2.07716 R12 2.07660 -0.00775 0.00000 -0.00331 -0.00331 2.07329 R13 2.02201 0.00029 0.00000 0.00012 0.00012 2.02213 R14 2.02201 -0.02383 0.00000 -0.00980 -0.00980 2.01221 R15 2.02201 0.00030 0.00000 0.00012 0.00012 2.02213 R16 2.02201 -0.02383 0.00000 -0.00980 -0.00980 2.01221 A1 2.07673 -0.05451 0.00000 -0.02440 -0.02405 2.05268 A2 1.86809 0.29414 0.00000 0.14318 0.14358 2.01168 A3 2.26684 -0.24114 0.00000 -0.11879 -0.11872 2.14811 A4 2.07683 -0.05452 0.00000 -0.02440 -0.02406 2.05278 A5 1.86811 0.29413 0.00000 0.14317 0.14358 2.01169 A6 2.26670 -0.24111 0.00000 -0.11878 -0.11871 2.14799 A7 1.99731 0.05133 0.00000 0.02765 0.02763 2.02494 A8 2.09022 -0.02058 0.00000 -0.01157 -0.01151 2.07871 A9 2.09922 -0.03208 0.00000 -0.01510 -0.01500 2.08422 A10 2.11427 0.00752 0.00000 0.00015 0.00000 2.11427 A11 2.07888 -0.00312 0.00000 0.00027 0.00034 2.07922 A12 2.09003 -0.00440 0.00000 -0.00042 -0.00034 2.08969 A13 2.11431 0.00752 0.00000 0.00015 0.00000 2.11431 A14 2.09008 -0.00440 0.00000 -0.00042 -0.00035 2.08973 A15 2.07880 -0.00311 0.00000 0.00027 0.00034 2.07914 A16 1.99734 0.05132 0.00000 0.02765 0.02763 2.02496 A17 2.09027 -0.02058 0.00000 -0.01158 -0.01151 2.07876 A18 2.09911 -0.03208 0.00000 -0.01509 -0.01500 2.08411 A19 2.09440 -0.04521 0.00000 -0.02409 -0.02414 2.07025 A20 2.09440 0.09393 0.00000 0.05004 0.04998 2.14438 A21 2.09440 -0.04871 0.00000 -0.02595 -0.02601 2.06839 A22 2.09440 -0.04520 0.00000 -0.02408 -0.02413 2.07026 A23 2.09440 0.09391 0.00000 0.05003 0.04998 2.14437 A24 2.09440 -0.04871 0.00000 -0.02595 -0.02601 2.06839 D1 -0.46769 0.02479 0.00000 0.01934 0.02031 -0.44738 D2 3.03257 0.07860 0.00000 0.04420 0.04396 3.07653 D3 3.03250 0.07862 0.00000 0.04422 0.04397 3.07647 D4 0.24958 0.13243 0.00000 0.06908 0.06762 0.31720 D5 0.44838 -0.00595 0.00000 -0.00732 -0.00807 0.44032 D6 3.13372 -0.01659 0.00000 -0.00870 -0.00918 3.12453 D7 3.13740 0.06600 0.00000 0.03001 0.03016 -3.11563 D8 -0.46046 0.05536 0.00000 0.02862 0.02904 -0.43141 D9 3.14153 0.00664 0.00000 0.00463 0.00344 -3.13821 D10 -0.00006 0.03613 0.00000 0.02437 0.02319 0.02312 D11 0.41151 -0.00543 0.00000 -0.00383 -0.00264 0.40888 D12 -2.73008 0.02405 0.00000 0.01592 0.01710 -2.71297 D13 0.44831 -0.00596 0.00000 -0.00732 -0.00807 0.44024 D14 3.13375 -0.01660 0.00000 -0.00870 -0.00919 3.12456 D15 3.13728 0.06600 0.00000 0.03001 0.03016 -3.11574 D16 -0.46046 0.05536 0.00000 0.02863 0.02905 -0.43141 D17 -3.14138 0.00663 0.00000 0.00463 0.00344 -3.13794 D18 0.00021 0.03614 0.00000 0.02439 0.02320 0.02341 D19 0.41179 -0.00544 0.00000 -0.00383 -0.00264 0.40915 D20 -2.72980 0.02407 0.00000 0.01593 0.01712 -2.71268 D21 -0.45877 0.00260 0.00000 0.00244 0.00261 -0.45616 D22 2.68281 -0.00553 0.00000 -0.00086 -0.00060 2.68222 D23 3.14153 0.00987 0.00000 0.00275 0.00269 -3.13897 D24 -0.00007 0.00174 0.00000 -0.00055 -0.00052 -0.00059 D25 0.49061 -0.02260 0.00000 -0.01124 -0.01095 0.47966 D26 -2.65113 -0.01441 0.00000 -0.00792 -0.00773 -2.65886 D27 -2.65097 -0.01442 0.00000 -0.00792 -0.00773 -2.65870 D28 0.49047 -0.00623 0.00000 -0.00460 -0.00450 0.48597 D29 -0.45889 0.00260 0.00000 0.00244 0.00261 -0.45628 D30 3.14148 0.00987 0.00000 0.00275 0.00269 -3.13902 D31 2.68286 -0.00553 0.00000 -0.00086 -0.00060 2.68226 D32 0.00004 0.00174 0.00000 -0.00055 -0.00052 -0.00048 Item Value Threshold Converged? Maximum Force 0.294139 0.000450 NO RMS Force 0.078155 0.000300 NO Maximum Displacement 0.716184 0.001800 NO RMS Displacement 0.177976 0.001200 NO Predicted change in Energy=-2.019237D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189360 -0.639191 0.005118 2 6 0 -1.697123 -0.639183 -0.005142 3 6 0 -1.029086 0.609703 -0.293727 4 6 0 -1.747377 1.767996 -0.005022 5 6 0 -3.138932 1.767987 0.005401 6 6 0 -3.857265 0.609674 0.293969 7 6 0 -3.806047 -1.932771 0.216085 8 6 0 -1.080472 -1.932574 -0.216432 9 1 0 0.067620 0.641131 -0.291671 10 1 0 -1.200565 2.694435 0.220671 11 1 0 -3.685789 2.694454 -0.220028 12 1 0 -4.953947 0.641261 0.291929 13 1 0 -4.874199 -1.995139 0.230177 14 1 0 -0.012317 -1.994970 -0.230294 15 1 0 -3.242850 -2.822312 0.375314 16 1 0 -1.643659 -2.822035 -0.376146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492272 0.000000 3 C 2.513131 1.445431 0.000000 4 C 2.806059 2.407704 1.393175 0.000000 5 C 2.407706 2.805957 2.425397 1.391594 0.000000 6 C 1.445405 2.513031 2.888595 2.425434 1.393184 7 C 1.448503 2.483923 3.799420 4.240600 3.766303 8 C 2.483814 1.448365 2.543971 3.766123 4.240356 9 H 3.512153 2.199004 1.097158 2.155507 3.411749 10 H 3.887779 3.377954 2.154093 1.099195 2.159147 11 H 3.377917 3.887687 3.377823 2.159165 1.099187 12 H 2.198996 3.512078 3.968441 3.411715 2.155432 13 H 2.174381 3.462341 4.673818 4.898318 4.150035 14 H 3.462247 2.174263 2.796813 4.149831 4.898073 15 H 2.214932 2.701864 4.138490 4.842729 4.606352 16 H 2.701733 2.214801 3.487308 4.606178 4.842492 6 7 8 9 10 6 C 0.000000 7 C 2.544153 0.000000 8 C 3.799225 2.759679 0.000000 9 H 3.968461 4.678470 2.819172 0.000000 10 H 3.377818 5.310329 4.649161 2.467153 0.000000 11 H 2.154044 4.649287 5.310092 4.278943 2.523996 12 H 1.097139 2.819409 4.678340 5.055365 4.278841 13 H 2.797012 1.070064 3.820437 5.625284 5.957163 14 H 4.673612 3.820407 1.070066 2.638026 4.858582 15 H 3.487499 1.064814 2.411986 4.837304 5.884670 16 H 4.138325 2.411939 1.064814 3.863823 5.566324 11 12 13 14 15 11 H 0.000000 12 H 2.466967 0.000000 13 H 4.858733 2.638328 0.000000 14 H 5.956945 5.625134 4.883639 0.000000 15 H 5.566447 3.864084 1.834824 3.389336 0.000000 16 H 5.884414 4.837225 3.389362 1.834826 1.766948 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.544748 -0.740560 0.090831 2 6 0 -0.544579 0.740609 -0.090865 3 6 0 0.704353 1.440087 0.109563 4 6 0 1.862595 0.690526 -0.084265 5 6 0 1.862436 -0.690818 0.084324 6 6 0 0.704072 -1.440181 -0.109610 7 6 0 -1.838375 -1.379131 -0.039229 8 6 0 -1.837923 1.379433 0.039245 9 1 0 0.735900 2.527422 -0.033486 10 1 0 2.789114 1.203691 -0.378294 11 1 0 2.788822 -1.204239 0.378295 12 1 0 0.735539 -2.527500 0.033428 13 1 0 -1.900858 -2.440222 0.084131 14 1 0 -1.900203 2.440510 -0.084357 15 1 0 -2.727840 -0.840997 -0.269647 16 1 0 -2.727460 0.841542 0.269953 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3597986 2.2611350 1.3598271 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.2368291880 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002576 0.000000 0.000014 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154311110464 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0063 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 -0.011896466 -0.094138922 0.065406891 2 6 0.011870242 -0.094046975 -0.065428363 3 6 -0.005985477 0.029965808 0.058607179 4 6 0.067248160 -0.019996388 -0.019175249 5 6 -0.067251405 -0.020000005 0.019185615 6 6 0.005980033 0.029979263 -0.058602103 7 6 0.020313188 0.093256102 -0.014173490 8 6 -0.020275380 0.093164141 0.014189930 9 1 -0.005546797 -0.002187114 -0.008773080 10 1 -0.002867340 -0.000370303 -0.009646447 11 1 0.002870607 -0.000366257 0.009638922 12 1 0.005534021 -0.002196189 0.008774861 13 1 -0.000855456 -0.003029485 0.001658479 14 1 0.000861077 -0.003034558 -0.001665787 15 1 -0.000569652 -0.003493197 -0.005396444 16 1 0.000570645 -0.003505922 0.005399085 ------------------------------------------------------------------- Cartesian Forces: Max 0.094138922 RMS 0.036800422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.088107112 RMS 0.018058594 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.93D-02 DEPred=-2.02D-01 R= 3.93D-01 Trust test= 3.93D-01 RLast= 3.23D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01328 0.01329 0.01346 0.01676 Eigenvalues --- 0.01728 0.01791 0.01929 0.02097 0.02103 Eigenvalues --- 0.02159 0.02261 0.02409 0.14255 0.14377 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16348 0.20571 0.20810 0.23026 0.23826 Eigenvalues --- 0.33646 0.33654 0.33785 0.33804 0.34406 Eigenvalues --- 0.35581 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37269 0.37491 0.38845 0.43508 0.43736 Eigenvalues --- 0.45918 1.98636 RFO step: Lambda=-1.46432505D-01 EMin= 1.32642603D-02 Quartic linear search produced a step of 0.82868. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.15665277 RMS(Int)= 0.00926647 Iteration 2 RMS(Cart)= 0.01364977 RMS(Int)= 0.00274622 Iteration 3 RMS(Cart)= 0.00005764 RMS(Int)= 0.00274582 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00274582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81999 0.00257 0.07281 -0.04864 0.02370 2.84369 R2 2.73142 0.00461 0.00634 0.00664 0.01333 2.74475 R3 2.73727 -0.08811 -0.01435 -0.18557 -0.19991 2.53736 R4 2.73147 0.00461 0.00633 0.00663 0.01332 2.74479 R5 2.73701 -0.08799 -0.01431 -0.18526 -0.19957 2.53745 R6 2.63272 -0.03168 -0.01838 -0.04818 -0.06699 2.56573 R7 2.07333 -0.00562 -0.00275 -0.01159 -0.01433 2.05899 R8 2.62973 0.04349 0.00255 0.08043 0.08359 2.71332 R9 2.07718 -0.00372 -0.00166 -0.00779 -0.00946 2.06772 R10 2.63274 -0.03168 -0.01838 -0.04819 -0.06700 2.56574 R11 2.07716 -0.00371 -0.00166 -0.00778 -0.00944 2.06772 R12 2.07329 -0.00561 -0.00274 -0.01156 -0.01430 2.05899 R13 2.02213 0.00105 0.00010 0.00227 0.00237 2.02450 R14 2.01221 0.00181 -0.00812 0.00969 0.00157 2.01378 R15 2.02213 0.00106 0.00010 0.00228 0.00238 2.02451 R16 2.01221 0.00182 -0.00812 0.00971 0.00159 2.01379 A1 2.05268 -0.00246 -0.01993 0.00889 -0.01300 2.03967 A2 2.01168 0.02291 0.11899 0.02720 0.14878 2.16046 A3 2.14811 -0.01675 -0.09838 -0.00758 -0.10898 2.03914 A4 2.05278 -0.00248 -0.01993 0.00882 -0.01308 2.03970 A5 2.01169 0.02292 0.11898 0.02722 0.14880 2.16048 A6 2.14799 -0.01673 -0.09837 -0.00752 -0.10890 2.03909 A7 2.02494 0.01013 0.02289 0.03740 0.06022 2.08516 A8 2.07871 -0.00322 -0.00953 -0.00742 -0.01946 2.05925 A9 2.08422 -0.00280 -0.01243 0.00716 -0.00577 2.07845 A10 2.11427 -0.00360 0.00000 -0.01397 -0.01576 2.09850 A11 2.07922 0.00294 0.00028 0.01122 0.01239 2.09161 A12 2.08969 0.00065 -0.00028 0.00274 0.00335 2.09304 A13 2.11431 -0.00360 0.00000 -0.01399 -0.01579 2.09852 A14 2.08973 0.00065 -0.00029 0.00273 0.00333 2.09306 A15 2.07914 0.00295 0.00028 0.01125 0.01243 2.09157 A16 2.02496 0.01012 0.02289 0.03738 0.06020 2.08516 A17 2.07876 -0.00322 -0.00954 -0.00742 -0.01947 2.05929 A18 2.08411 -0.00279 -0.01243 0.00720 -0.00572 2.07839 A19 2.07025 0.00306 -0.02001 0.01614 -0.00391 2.06634 A20 2.14438 0.00041 0.04142 -0.00806 0.03332 2.17770 A21 2.06839 -0.00341 -0.02155 -0.00782 -0.02941 2.03897 A22 2.07026 0.00306 -0.02000 0.01615 -0.00389 2.06637 A23 2.14437 0.00042 0.04141 -0.00804 0.03333 2.17770 A24 2.06839 -0.00342 -0.02155 -0.00785 -0.02945 2.03894 D1 -0.44738 0.01533 0.01683 0.12076 0.13752 -0.30987 D2 3.07653 0.00955 0.03643 0.04910 0.07988 -3.12677 D3 3.07647 0.00956 0.03644 0.04914 0.07993 -3.12679 D4 0.31720 0.00378 0.05603 -0.02252 0.02230 0.33950 D5 0.44032 -0.00850 -0.00668 -0.08765 -0.09741 0.34291 D6 3.12453 0.00009 -0.00761 -0.00198 -0.00928 3.11525 D7 -3.11563 0.00736 0.02499 -0.00148 0.01527 -3.10036 D8 -0.43141 0.01596 0.02407 0.08419 0.10340 -0.32802 D9 -3.13821 0.00415 0.00285 0.03340 0.03389 -3.10432 D10 0.02312 0.00013 0.01921 0.01776 0.03462 0.05774 D11 0.40888 -0.00614 -0.00219 -0.04720 -0.04702 0.36185 D12 -2.71297 -0.01016 0.01417 -0.06283 -0.04630 -2.75927 D13 0.44024 -0.00850 -0.00669 -0.08766 -0.09742 0.34282 D14 3.12456 0.00009 -0.00761 -0.00201 -0.00931 3.11526 D15 -3.11574 0.00736 0.02500 -0.00147 0.01528 -3.10045 D16 -0.43141 0.01596 0.02407 0.08418 0.10340 -0.32802 D17 -3.13794 0.00415 0.00285 0.03336 0.03385 -3.10409 D18 0.02341 0.00013 0.01922 0.01773 0.03460 0.05801 D19 0.40915 -0.00614 -0.00219 -0.04723 -0.04706 0.36209 D20 -2.71268 -0.01016 0.01418 -0.06286 -0.04632 -2.75900 D21 -0.45616 0.00887 0.00216 0.06116 0.06375 -0.39241 D22 2.68222 0.00664 -0.00049 0.05661 0.05808 2.74030 D23 -3.13897 0.00035 0.00223 -0.02079 -0.02182 3.12240 D24 -0.00059 -0.00188 -0.00043 -0.02533 -0.02749 -0.02808 D25 0.47966 -0.00937 -0.00907 -0.05197 -0.05856 0.42110 D26 -2.65886 -0.00713 -0.00640 -0.04737 -0.05286 -2.71172 D27 -2.65870 -0.00713 -0.00640 -0.04741 -0.05290 -2.71160 D28 0.48597 -0.00489 -0.00373 -0.04281 -0.04720 0.43877 D29 -0.45628 0.00888 0.00216 0.06118 0.06377 -0.39251 D30 -3.13902 0.00036 0.00223 -0.02076 -0.02179 3.12237 D31 2.68226 0.00664 -0.00050 0.05659 0.05806 2.74032 D32 -0.00048 -0.00188 -0.00043 -0.02535 -0.02750 -0.02799 Item Value Threshold Converged? Maximum Force 0.088107 0.000450 NO RMS Force 0.018059 0.000300 NO Maximum Displacement 0.552960 0.001800 NO RMS Displacement 0.152223 0.001200 NO Predicted change in Energy=-9.788618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.194937 -0.733285 0.032518 2 6 0 -1.691531 -0.733290 -0.032579 3 6 0 -1.044396 0.546916 -0.260585 4 6 0 -1.725324 1.694014 -0.007769 5 6 0 -3.161061 1.694008 0.008168 6 6 0 -3.842008 0.546878 0.260819 7 6 0 -3.932753 -1.833231 0.253028 8 6 0 -0.953687 -1.833217 -0.253370 9 1 0 0.044591 0.572017 -0.285993 10 1 0 -1.177261 2.619598 0.192666 11 1 0 -3.709152 2.619628 -0.192020 12 1 0 -4.930991 0.572062 0.286241 13 1 0 -5.000016 -1.740278 0.247642 14 1 0 0.113589 -1.740331 -0.247749 15 1 0 -3.535388 -2.801562 0.453121 16 1 0 -1.351045 -2.801462 -0.453935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504814 0.000000 3 C 2.519852 1.452481 0.000000 4 C 2.837811 2.427667 1.357723 0.000000 5 C 2.427652 2.837773 2.422461 1.435826 0.000000 6 C 1.452459 2.519814 2.845785 2.422480 1.357729 7 C 1.342713 2.512870 3.777765 4.169199 3.618961 8 C 2.512923 1.342759 2.381872 3.618992 4.169198 9 H 3.507108 2.186817 1.089573 2.113974 3.409047 10 H 3.916439 3.399569 2.125818 1.094191 2.196866 11 H 3.399538 3.916411 3.376649 2.196880 1.094190 12 H 2.186821 3.507091 3.924954 3.409035 2.113939 13 H 2.078130 3.469672 4.597443 4.752180 3.903002 14 H 3.469732 2.078194 2.563707 3.903066 4.752211 15 H 2.137892 2.813087 4.233996 4.868158 4.533018 16 H 2.813171 2.137945 3.367945 4.533041 4.868157 6 7 8 9 10 6 C 0.000000 7 C 2.381851 0.000000 8 C 3.777782 3.021799 0.000000 9 H 3.924957 4.679213 2.604376 0.000000 10 H 3.376639 5.236800 4.480680 2.432001 0.000000 11 H 2.125796 4.480627 5.236810 4.276930 2.560948 12 H 1.089571 2.604422 4.679261 5.008380 4.276873 13 H 2.563638 1.071317 4.078287 5.574903 5.798707 14 H 4.597468 4.078271 1.071326 2.313693 4.568287 15 H 3.367944 1.065646 2.846401 4.974292 5.917565 16 H 4.234046 2.846487 1.065654 3.654636 5.462251 11 12 13 14 15 11 H 0.000000 12 H 2.431903 0.000000 13 H 4.568196 2.313692 0.000000 14 H 5.798767 5.574952 5.137546 0.000000 15 H 5.462207 3.654709 1.820352 3.864255 0.000000 16 H 5.917558 4.974388 3.864365 1.820348 2.365186 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.615283 -0.749437 0.067106 2 6 0 -0.615308 0.749378 -0.067128 3 6 0 0.664868 1.421007 0.073463 4 6 0 1.812000 0.712659 -0.086983 5 6 0 1.812007 -0.712583 0.087033 6 6 0 0.664911 -1.420981 -0.073502 7 6 0 -1.715198 -1.509955 -0.054047 8 6 0 -1.715265 1.509910 0.054055 9 1 0 0.689956 2.503795 -0.045320 10 1 0 2.737602 1.229433 -0.358015 11 1 0 2.737609 -1.229375 0.358027 12 1 0 0.690107 -2.503765 0.045272 13 1 0 -1.622237 -2.567136 0.092402 14 1 0 -1.622388 2.567078 -0.092607 15 1 0 -2.683510 -1.142554 -0.305025 16 1 0 -2.683530 1.142534 0.305286 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1312339 2.4543184 1.3830492 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.3217881040 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001670 0.000001 -0.000059 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117157497362 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0047 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 0.024620448 -0.011109246 0.042167109 2 6 -0.024574181 -0.011130807 -0.042184478 3 6 0.004124538 0.023870995 0.044164169 4 6 0.019317708 0.000291522 -0.011953685 5 6 -0.019321644 0.000289908 0.011963032 6 6 -0.004128141 0.023901903 -0.044160012 7 6 0.002088042 0.001115571 -0.005030477 8 6 -0.002116144 0.001153704 0.005036836 9 1 0.001012959 -0.002094488 -0.006959441 10 1 -0.004434663 0.001805993 -0.007894126 11 1 0.004437500 0.001806168 0.007889832 12 1 -0.001015833 -0.002100509 0.006960972 13 1 -0.007500257 -0.006800605 0.004262924 14 1 0.007491929 -0.006793842 -0.004266881 15 1 0.000715867 -0.007104955 -0.006091420 16 1 -0.000718127 -0.007101312 0.006095648 ------------------------------------------------------------------- Cartesian Forces: Max 0.044164169 RMS 0.015732824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020799644 RMS 0.007432450 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.72D-02 DEPred=-9.79D-03 R= 3.80D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 5.0454D-01 1.6258D+00 Trust test= 3.80D+00 RLast= 5.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01324 0.01327 0.01329 0.01354 0.01584 Eigenvalues --- 0.01636 0.01683 0.01864 0.01980 0.02076 Eigenvalues --- 0.02095 0.02144 0.02331 0.14857 0.14934 Eigenvalues --- 0.15474 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16454 0.20164 0.21087 0.23576 0.24098 Eigenvalues --- 0.29536 0.33654 0.33664 0.33804 0.33816 Eigenvalues --- 0.35800 0.37229 0.37230 0.37230 0.37268 Eigenvalues --- 0.37421 0.37487 0.43472 0.43487 0.44255 Eigenvalues --- 0.49011 0.91124 RFO step: Lambda=-2.95374637D-02 EMin= 1.32433388D-02 Quartic linear search produced a step of 0.01244. Iteration 1 RMS(Cart)= 0.05692458 RMS(Int)= 0.00458769 Iteration 2 RMS(Cart)= 0.00455022 RMS(Int)= 0.00255157 Iteration 3 RMS(Cart)= 0.00002760 RMS(Int)= 0.00255152 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00255152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84369 -0.01211 0.00029 -0.00682 -0.00662 2.83707 R2 2.74475 0.02080 0.00017 0.04627 0.04645 2.79121 R3 2.53736 0.01193 -0.00249 0.02990 0.02742 2.56478 R4 2.74479 0.02078 0.00017 0.04623 0.04642 2.79121 R5 2.53745 0.01187 -0.00248 0.02974 0.02726 2.56471 R6 2.56573 -0.00207 -0.00083 -0.00635 -0.00729 2.55844 R7 2.05899 0.00113 -0.00018 0.00243 0.00225 2.06124 R8 2.71332 0.01284 0.00104 0.02267 0.02397 2.73729 R9 2.06772 -0.00214 -0.00012 -0.00564 -0.00575 2.06197 R10 2.56574 -0.00208 -0.00083 -0.00635 -0.00729 2.55844 R11 2.06772 -0.00214 -0.00012 -0.00563 -0.00575 2.06197 R12 2.05899 0.00113 -0.00018 0.00243 0.00226 2.06125 R13 2.02450 0.00686 0.00003 0.01576 0.01579 2.04028 R14 2.01378 0.00558 0.00002 0.01026 0.01028 2.02406 R15 2.02451 0.00685 0.00003 0.01574 0.01577 2.04028 R16 2.01379 0.00557 0.00002 0.01024 0.01026 2.02406 A1 2.03967 -0.00091 -0.00016 0.00537 -0.00139 2.03829 A2 2.16046 -0.01117 0.00185 0.01501 0.01313 2.17359 A3 2.03914 0.01446 -0.00136 0.02978 0.02396 2.06310 A4 2.03970 -0.00091 -0.00016 0.00537 -0.00139 2.03831 A5 2.16048 -0.01117 0.00185 0.01499 0.01311 2.17359 A6 2.03909 0.01447 -0.00135 0.02980 0.02398 2.06307 A7 2.08516 0.00576 0.00075 0.04691 0.04093 2.12609 A8 2.05925 -0.00322 -0.00024 -0.00201 -0.00781 2.05144 A9 2.07845 0.00079 -0.00007 0.01869 0.01366 2.09212 A10 2.09850 -0.00218 -0.00020 0.00148 -0.00056 2.09795 A11 2.09161 0.00502 0.00015 0.01850 0.01958 2.11119 A12 2.09304 -0.00284 0.00004 -0.02001 -0.01905 2.07399 A13 2.09852 -0.00218 -0.00020 0.00147 -0.00057 2.09795 A14 2.09306 -0.00285 0.00004 -0.02003 -0.01907 2.07400 A15 2.09157 0.00502 0.00015 0.01853 0.01961 2.11118 A16 2.08516 0.00575 0.00075 0.04692 0.04093 2.12609 A17 2.05929 -0.00322 -0.00024 -0.00202 -0.00783 2.05146 A18 2.07839 0.00080 -0.00007 0.01872 0.01370 2.09209 A19 2.06634 0.00994 -0.00005 0.04038 0.03983 2.10618 A20 2.17770 -0.00341 0.00041 0.00066 0.00057 2.17827 A21 2.03897 -0.00647 -0.00037 -0.04002 -0.04088 1.99809 A22 2.06637 0.00994 -0.00005 0.04036 0.03981 2.10618 A23 2.17770 -0.00341 0.00041 0.00065 0.00057 2.17827 A24 2.03894 -0.00646 -0.00037 -0.03999 -0.04085 1.99809 D1 -0.30987 0.01250 0.00171 0.23783 0.23495 -0.07492 D2 -3.12677 0.00112 0.00099 0.05246 0.05051 -3.07626 D3 -3.12679 0.00112 0.00099 0.05245 0.05050 -3.07628 D4 0.33950 -0.01025 0.00028 -0.13291 -0.13393 0.20556 D5 0.34291 -0.00879 -0.00121 -0.19926 -0.20266 0.14025 D6 3.11525 0.00114 -0.00012 -0.00866 -0.00986 3.10539 D7 -3.10036 -0.00287 0.00019 -0.02944 -0.03201 -3.13237 D8 -0.32802 0.00706 0.00129 0.16116 0.16079 -0.16723 D9 -3.10432 0.00193 0.00042 0.03728 0.03787 -3.06645 D10 0.05774 -0.00179 0.00043 -0.02410 -0.02348 0.03426 D11 0.36185 -0.00683 -0.00058 -0.14388 -0.14465 0.21720 D12 -2.75927 -0.01055 -0.00058 -0.20526 -0.20600 -2.96527 D13 0.34282 -0.00879 -0.00121 -0.19923 -0.20263 0.14019 D14 3.11526 0.00114 -0.00012 -0.00866 -0.00987 3.10539 D15 -3.10045 -0.00287 0.00019 -0.02944 -0.03200 -3.13245 D16 -0.32802 0.00705 0.00129 0.16113 0.16077 -0.16725 D17 -3.10409 0.00192 0.00042 0.03721 0.03780 -3.06629 D18 0.05801 -0.00180 0.00043 -0.02414 -0.02353 0.03447 D19 0.36209 -0.00683 -0.00059 -0.14393 -0.14470 0.21739 D20 -2.75900 -0.01055 -0.00058 -0.20529 -0.20603 -2.96503 D21 -0.39241 0.00704 0.00079 0.13588 0.13792 -0.25449 D22 2.74030 0.00647 0.00072 0.13205 0.13480 2.87510 D23 3.12240 -0.00217 -0.00027 -0.05250 -0.05490 3.06751 D24 -0.02808 -0.00273 -0.00034 -0.05633 -0.05802 -0.08609 D25 0.42110 -0.00620 -0.00073 -0.10873 -0.10783 0.31327 D26 -2.71172 -0.00567 -0.00066 -0.10503 -0.10491 -2.81662 D27 -2.71160 -0.00568 -0.00066 -0.10509 -0.10497 -2.81657 D28 0.43877 -0.00515 -0.00059 -0.10139 -0.10205 0.33672 D29 -0.39251 0.00704 0.00079 0.13592 0.13795 -0.25456 D30 3.12237 -0.00217 -0.00027 -0.05248 -0.05487 3.06750 D31 2.74032 0.00647 0.00072 0.13202 0.13477 2.87509 D32 -0.02799 -0.00274 -0.00034 -0.05638 -0.05806 -0.08605 Item Value Threshold Converged? Maximum Force 0.020800 0.000450 NO RMS Force 0.007432 0.000300 NO Maximum Displacement 0.170949 0.001800 NO RMS Displacement 0.056201 0.001200 NO Predicted change in Energy=-2.233024D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189940 -0.743746 0.076709 2 6 0 -1.696495 -0.743737 -0.076769 3 6 0 -1.039369 0.573893 -0.193791 4 6 0 -1.718952 1.729628 -0.005655 5 6 0 -3.167416 1.729635 0.006085 6 6 0 -3.847023 0.573878 0.194029 7 6 0 -3.943659 -1.855884 0.269338 8 6 0 -0.942807 -1.855803 -0.269676 9 1 0 0.048543 0.589805 -0.270977 10 1 0 -1.191492 2.671989 0.150355 11 1 0 -3.694875 2.672033 -0.149717 12 1 0 -4.934936 0.589832 0.271221 13 1 0 -5.020923 -1.792167 0.303000 14 1 0 0.134463 -1.792114 -0.303169 15 1 0 -3.554647 -2.849453 0.362693 16 1 0 -1.331841 -2.849322 -0.363473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501311 0.000000 3 C 2.536592 1.477043 0.000000 4 C 2.878918 2.474488 1.353866 0.000000 5 C 2.474491 2.878895 2.429871 1.448511 0.000000 6 C 1.477042 2.536574 2.834312 2.429879 1.353869 7 C 1.357221 2.531089 3.814867 4.228574 3.678016 8 C 2.531059 1.357185 2.432798 3.677964 4.228509 9 H 3.519520 2.204815 1.090763 2.119819 3.423210 10 H 3.958089 3.460317 2.131569 1.091145 2.193883 11 H 3.460314 3.958071 3.384649 2.193890 1.091147 12 H 2.204829 3.519517 3.923255 3.423207 2.119805 13 H 2.122002 3.506459 4.658092 4.837491 3.990832 14 H 3.506428 2.121971 2.643451 3.990780 4.837433 15 H 2.156108 2.842516 4.284344 4.947064 4.609248 16 H 2.842489 2.156075 3.439874 4.609194 4.946994 6 7 8 9 10 6 C 0.000000 7 C 2.432849 0.000000 8 C 3.814819 3.048877 0.000000 9 H 3.923254 4.712857 2.638897 0.000000 10 H 3.384645 5.300021 4.554028 2.459817 0.000000 11 H 2.131563 4.554068 5.299959 4.285272 2.521303 12 H 1.090765 2.638969 4.712832 5.012888 4.285249 13 H 2.643499 1.079672 4.118621 5.630518 5.883582 14 H 4.658041 4.118606 1.079671 2.383685 4.678895 15 H 3.439932 1.071086 2.865125 5.021257 6.009652 16 H 4.284302 2.865129 1.071086 3.706968 5.546944 11 12 13 14 15 11 H 0.000000 12 H 2.459776 0.000000 13 H 4.678936 2.383763 0.000000 14 H 5.883535 5.630488 5.190901 0.000000 15 H 5.546984 3.707054 1.808696 3.894981 0.000000 16 H 6.009574 5.021245 3.895008 1.808694 2.338415 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.631054 -0.750383 0.019509 2 6 0 -0.630992 0.750420 -0.019532 3 6 0 0.686656 1.417079 0.012519 4 6 0 1.842379 0.718961 -0.086909 5 6 0 1.842320 -0.719080 0.086943 6 6 0 0.686552 -1.417122 -0.012550 7 6 0 -1.743207 -1.522528 -0.075135 8 6 0 -1.743044 1.522643 0.075142 9 1 0 0.702610 2.505918 -0.050251 10 1 0 2.784781 1.222068 -0.309078 11 1 0 2.784676 -1.222274 0.309114 12 1 0 0.702463 -2.505963 0.050217 13 1 0 -1.679537 -2.595235 0.029445 14 1 0 -1.679308 2.595330 -0.029592 15 1 0 -2.736748 -1.148642 -0.217651 16 1 0 -2.736591 1.148856 0.217877 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1141183 2.3698616 1.3502167 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.1501401772 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 0.000000 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.970950687090E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0039 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 0.003546018 -0.009442320 0.022239554 2 6 -0.003570442 -0.009406806 -0.022239364 3 6 -0.002465828 0.004363063 0.022899472 4 6 0.008656819 -0.004911849 -0.007396684 5 6 -0.008659187 -0.004914757 0.007400283 6 6 0.002465004 0.004366308 -0.022898721 7 6 0.010763778 0.016416476 -0.008057149 8 6 -0.010741716 0.016376625 0.008053290 9 1 -0.000658109 -0.002469398 -0.001896857 10 1 -0.002406050 0.000720647 -0.005591404 11 1 0.002407482 0.000719401 0.005589671 12 1 0.000658754 -0.002472767 0.001897458 13 1 -0.000571928 -0.002459317 0.003782206 14 1 0.000574977 -0.002459234 -0.003785990 15 1 0.001505445 -0.002210880 -0.002696949 16 1 -0.001505015 -0.002215192 0.002701183 ------------------------------------------------------------------- Cartesian Forces: Max 0.022899472 RMS 0.008735984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017110656 RMS 0.004847427 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.01D-02 DEPred=-2.23D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 7.05D-01 DXNew= 8.4853D-01 2.1148D+00 Trust test= 8.98D-01 RLast= 7.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01237 0.01327 0.01332 0.01362 0.01497 Eigenvalues --- 0.01517 0.01713 0.01800 0.01852 0.02032 Eigenvalues --- 0.02092 0.02175 0.02683 0.14234 0.15761 Eigenvalues --- 0.15865 0.15999 0.16000 0.16000 0.16010 Eigenvalues --- 0.16512 0.20973 0.21609 0.24259 0.24812 Eigenvalues --- 0.29134 0.33616 0.33654 0.33804 0.33814 Eigenvalues --- 0.36387 0.37230 0.37230 0.37232 0.37268 Eigenvalues --- 0.37376 0.37445 0.42098 0.43474 0.43630 Eigenvalues --- 0.47142 0.96146 RFO step: Lambda=-1.02004068D-02 EMin= 1.23743043D-02 Quartic linear search produced a step of 0.67088. Iteration 1 RMS(Cart)= 0.06239470 RMS(Int)= 0.01132937 Iteration 2 RMS(Cart)= 0.01151563 RMS(Int)= 0.00406774 Iteration 3 RMS(Cart)= 0.00021363 RMS(Int)= 0.00406553 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00406553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83707 -0.01618 -0.00444 -0.03353 -0.03794 2.79912 R2 2.79121 -0.00362 0.03117 -0.03182 -0.00085 2.79035 R3 2.56478 -0.01711 0.01839 -0.04412 -0.02573 2.53905 R4 2.79121 -0.00361 0.03114 -0.03179 -0.00084 2.79036 R5 2.56471 -0.01706 0.01829 -0.04388 -0.02559 2.53911 R6 2.55844 -0.00569 -0.00489 -0.01036 -0.01526 2.54318 R7 2.06124 -0.00056 0.00151 -0.00165 -0.00015 2.06110 R8 2.73729 0.00450 0.01608 -0.00791 0.00855 2.74584 R9 2.06197 -0.00134 -0.00386 -0.00274 -0.00660 2.05536 R10 2.55844 -0.00569 -0.00489 -0.01037 -0.01527 2.54317 R11 2.06197 -0.00134 -0.00386 -0.00275 -0.00660 2.05536 R12 2.06125 -0.00056 0.00151 -0.00166 -0.00015 2.06110 R13 2.04028 0.00054 0.01059 -0.00408 0.00651 2.04679 R14 2.02406 0.00236 0.00690 0.00144 0.00833 2.03239 R15 2.04028 0.00055 0.01058 -0.00407 0.00651 2.04679 R16 2.02406 0.00236 0.00689 0.00145 0.00833 2.03239 A1 2.03829 0.00246 -0.00093 0.01062 -0.00074 2.03754 A2 2.17359 -0.00954 0.00881 -0.00517 -0.00105 2.17254 A3 2.06310 0.00749 0.01608 -0.00156 0.00992 2.07302 A4 2.03831 0.00246 -0.00093 0.01059 -0.00077 2.03754 A5 2.17359 -0.00954 0.00880 -0.00517 -0.00107 2.17253 A6 2.06307 0.00750 0.01609 -0.00153 0.00996 2.07304 A7 2.12609 -0.00062 0.02746 -0.00200 0.01173 2.13782 A8 2.05144 -0.00183 -0.00524 -0.01182 -0.02431 2.02713 A9 2.09212 0.00311 0.00917 0.02419 0.02594 2.11806 A10 2.09795 -0.00116 -0.00037 0.00646 0.00209 2.10004 A11 2.11119 0.00262 0.01314 0.00704 0.02217 2.13336 A12 2.07399 -0.00146 -0.01278 -0.01354 -0.02432 2.04966 A13 2.09795 -0.00117 -0.00038 0.00646 0.00209 2.10004 A14 2.07400 -0.00146 -0.01279 -0.01354 -0.02433 2.04966 A15 2.11118 0.00262 0.01316 0.00704 0.02218 2.13336 A16 2.12609 -0.00062 0.02746 -0.00200 0.01173 2.13782 A17 2.05146 -0.00183 -0.00525 -0.01183 -0.02434 2.02712 A18 2.09209 0.00311 0.00919 0.02420 0.02598 2.11806 A19 2.10618 0.00473 0.02672 0.01099 0.03454 2.14072 A20 2.17827 -0.00328 0.00038 0.00348 0.00069 2.17896 A21 1.99809 -0.00142 -0.02743 -0.00839 -0.03901 1.95909 A22 2.10618 0.00473 0.02671 0.01101 0.03455 2.14073 A23 2.17827 -0.00328 0.00038 0.00347 0.00069 2.17896 A24 1.99809 -0.00142 -0.02741 -0.00842 -0.03900 1.95909 D1 -0.07492 0.00434 0.15762 0.07711 0.22875 0.15383 D2 -3.07626 0.00016 0.03389 0.04405 0.07418 -3.00208 D3 -3.07628 0.00016 0.03388 0.04410 0.07421 -3.00207 D4 0.20556 -0.00402 -0.08985 0.01104 -0.08036 0.12520 D5 0.14025 -0.00423 -0.13596 -0.08508 -0.22235 -0.08210 D6 3.10539 0.00030 -0.00662 -0.01573 -0.02568 3.07972 D7 -3.13237 -0.00172 -0.02147 -0.05462 -0.07787 3.07295 D8 -0.16723 0.00281 0.10787 0.01473 0.11881 -0.04842 D9 -3.06645 -0.00105 0.02540 -0.13794 -0.11247 3.10426 D10 0.03426 -0.00041 -0.01576 0.05317 0.03722 0.07147 D11 0.21720 -0.00489 -0.09704 -0.17227 -0.26912 -0.05192 D12 -2.96527 -0.00425 -0.13820 0.01884 -0.11943 -3.08470 D13 0.14019 -0.00423 -0.13594 -0.08509 -0.22234 -0.08215 D14 3.10539 0.00030 -0.00662 -0.01576 -0.02570 3.07969 D15 -3.13245 -0.00172 -0.02147 -0.05458 -0.07782 3.07291 D16 -0.16725 0.00281 0.10786 0.01475 0.11882 -0.04843 D17 -3.06629 -0.00106 0.02536 -0.13786 -0.11244 3.10446 D18 0.03447 -0.00041 -0.01579 0.05298 0.03700 0.07147 D19 0.21739 -0.00489 -0.09707 -0.17224 -0.26912 -0.05173 D20 -2.96503 -0.00425 -0.13822 0.01860 -0.11968 -3.08471 D21 -0.25449 0.00426 0.09253 0.09022 0.18412 -0.07037 D22 2.87510 0.00381 0.09043 0.08629 0.17883 3.05392 D23 3.06751 0.00012 -0.03683 0.02293 -0.01758 3.04993 D24 -0.08609 -0.00032 -0.03892 0.01901 -0.02287 -0.10896 D25 0.31327 -0.00393 -0.07234 -0.09095 -0.16238 0.15089 D26 -2.81662 -0.00351 -0.07038 -0.08723 -0.15760 -2.97422 D27 -2.81657 -0.00352 -0.07042 -0.08724 -0.15765 -2.97421 D28 0.33672 -0.00310 -0.06846 -0.08353 -0.15287 0.18385 D29 -0.25456 0.00426 0.09255 0.09022 0.18413 -0.07042 D30 3.06750 0.00013 -0.03681 0.02292 -0.01759 3.04991 D31 2.87509 0.00381 0.09041 0.08628 0.17880 3.05388 D32 -0.08605 -0.00032 -0.03895 0.01898 -0.02293 -0.10897 Item Value Threshold Converged? Maximum Force 0.017111 0.000450 NO RMS Force 0.004847 0.000300 NO Maximum Displacement 0.254713 0.001800 NO RMS Displacement 0.070561 0.001200 NO Predicted change in Energy=-8.864340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.177477 -0.739802 0.096749 2 6 0 -1.708955 -0.739792 -0.096875 3 6 0 -1.036960 0.574960 -0.083101 4 6 0 -1.716686 1.733323 0.002482 5 6 0 -3.169714 1.733332 -0.002014 6 6 0 -3.849450 0.574959 0.083319 7 6 0 -3.922489 -1.845251 0.264727 8 6 0 -0.963956 -1.845251 -0.265133 9 1 0 0.050436 0.559824 -0.166381 10 1 0 -1.215795 2.694544 0.092754 11 1 0 -3.670595 2.694579 -0.092069 12 1 0 -4.936843 0.559811 0.166617 13 1 0 -4.991085 -1.809102 0.437740 14 1 0 0.104672 -1.809115 -0.437958 15 1 0 -3.531392 -2.844291 0.339900 16 1 0 -1.355082 -2.844262 -0.340553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481232 0.000000 3 C 2.518483 1.476597 0.000000 4 C 2.873872 2.475122 1.345792 0.000000 5 C 2.475117 2.873875 2.428382 1.453035 0.000000 6 C 1.476591 2.518483 2.817409 2.428378 1.345790 7 C 1.343606 2.500506 3.782153 4.211950 3.666616 8 C 2.500530 1.343641 2.428144 3.666662 4.211989 9 H 3.489655 2.188445 1.090686 2.127988 3.431254 10 H 3.955116 3.474742 2.134372 1.087652 2.179612 11 H 3.474735 3.955118 3.380665 2.179613 1.087652 12 H 2.188434 3.489651 3.907899 3.431251 2.127988 13 H 2.132804 3.493081 4.646518 4.843544 4.007445 14 H 3.493114 2.132846 2.667033 4.007518 4.843613 15 H 2.147849 2.817972 4.253516 4.935743 4.604601 16 H 2.817998 2.147882 3.443626 4.604640 4.935774 6 7 8 9 10 6 C 0.000000 7 C 2.428098 0.000000 8 C 3.782183 3.005606 0.000000 9 H 3.907901 4.664159 2.612112 0.000000 10 H 3.380661 5.288242 4.560838 2.495500 0.000000 11 H 2.134371 4.560790 5.288279 4.290544 2.461747 12 H 1.090685 2.612061 4.664179 4.998384 4.290541 13 H 2.666963 1.083115 4.088167 5.603009 5.886821 14 H 4.646571 4.088166 1.083116 2.385072 4.723160 15 H 3.443583 1.075495 2.820616 4.967275 6.008475 16 H 4.253541 2.820632 1.075496 3.686953 5.557475 11 12 13 14 15 11 H 0.000000 12 H 2.495504 0.000000 13 H 4.723085 2.384994 0.000000 14 H 5.886895 5.603053 5.170454 0.000000 15 H 5.557433 3.686900 1.792175 3.859743 0.000000 16 H 6.008502 4.967288 3.859769 1.792177 2.280207 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.630508 -0.740503 -0.013747 2 6 0 -0.630545 0.740474 0.013756 3 6 0 0.684198 1.406711 -0.075228 4 6 0 1.842582 0.721708 -0.083806 5 6 0 1.842614 -0.721626 0.083818 6 6 0 0.684262 -1.406679 0.075210 7 6 0 -1.735924 -1.499698 -0.097141 8 6 0 -1.736036 1.499621 0.097163 9 1 0 0.669034 2.496581 -0.114577 10 1 0 2.803806 1.209323 -0.229634 11 1 0 2.803857 -1.209198 0.229662 12 1 0 0.669141 -2.496550 0.114537 13 1 0 -1.699737 -2.580962 -0.149066 14 1 0 -1.699940 2.580898 0.148906 15 1 0 -2.734962 -1.119545 -0.215875 16 1 0 -2.735051 1.119408 0.215904 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1705916 2.3725546 1.3629690 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6362018488 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000292 0.000001 -0.000032 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.890293451751E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0036 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 -0.004036413 0.000841257 -0.001235541 2 6 0.004064508 0.000809475 0.001226625 3 6 0.001638893 -0.000764370 -0.000598062 4 6 0.002908878 0.000190801 -0.000980078 5 6 -0.002907368 0.000193231 0.000980381 6 6 -0.001641020 -0.000758924 0.000596416 7 6 0.000895535 0.000723283 0.007483372 8 6 -0.000915714 0.000761716 -0.007463662 9 1 0.000016633 -0.000001140 0.002266600 10 1 0.000530828 0.000620447 -0.002385642 11 1 -0.000530793 0.000620180 0.002386109 12 1 -0.000017821 0.000000546 -0.002266709 13 1 0.000604595 -0.000462303 -0.002544056 14 1 -0.000609371 -0.000459660 0.002537617 15 1 0.001771144 -0.001158541 -0.002885937 16 1 -0.001772514 -0.001155999 0.002882566 ------------------------------------------------------------------- Cartesian Forces: Max 0.007483372 RMS 0.002238317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006594705 RMS 0.001935033 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.07D-03 DEPred=-8.86D-03 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 8.12D-01 DXNew= 1.4270D+00 2.4352D+00 Trust test= 9.10D-01 RLast= 8.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01273 0.01327 0.01359 0.01411 0.01465 Eigenvalues --- 0.01623 0.01727 0.01775 0.01796 0.02029 Eigenvalues --- 0.02089 0.02118 0.02658 0.14263 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16094 Eigenvalues --- 0.16561 0.21047 0.21941 0.24406 0.24998 Eigenvalues --- 0.28328 0.33606 0.33654 0.33804 0.33815 Eigenvalues --- 0.36511 0.37230 0.37230 0.37245 0.37268 Eigenvalues --- 0.37337 0.37385 0.41614 0.43441 0.43619 Eigenvalues --- 0.47256 0.91734 RFO step: Lambda=-3.15780398D-03 EMin= 1.27268566D-02 Quartic linear search produced a step of 0.00957. Iteration 1 RMS(Cart)= 0.03944515 RMS(Int)= 0.00213956 Iteration 2 RMS(Cart)= 0.00180930 RMS(Int)= 0.00135627 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00135627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79912 0.00053 -0.00036 0.00291 0.00273 2.80185 R2 2.79035 -0.00005 -0.00001 -0.00441 -0.00434 2.78601 R3 2.53905 -0.00082 -0.00025 0.00327 0.00302 2.54207 R4 2.79036 -0.00006 -0.00001 -0.00443 -0.00436 2.78600 R5 2.53911 -0.00087 -0.00024 0.00316 0.00291 2.54203 R6 2.54318 0.00160 -0.00015 0.00302 0.00279 2.54596 R7 2.06110 -0.00016 0.00000 0.00000 0.00000 2.06110 R8 2.74584 0.00533 0.00008 0.00510 0.00501 2.75085 R9 2.05536 0.00059 -0.00006 0.00096 0.00090 2.05626 R10 2.54317 0.00160 -0.00015 0.00303 0.00279 2.54597 R11 2.05536 0.00059 -0.00006 0.00096 0.00090 2.05626 R12 2.06110 -0.00016 0.00000 0.00000 0.00000 2.06109 R13 2.04679 -0.00102 0.00006 -0.00244 -0.00237 2.04442 R14 2.03239 0.00152 0.00008 0.00376 0.00384 2.03623 R15 2.04679 -0.00102 0.00006 -0.00244 -0.00238 2.04441 R16 2.03239 0.00152 0.00008 0.00375 0.00383 2.03622 A1 2.03754 0.00153 -0.00001 0.00367 0.00333 2.04088 A2 2.17254 -0.00659 -0.00001 -0.01467 -0.01457 2.15797 A3 2.07302 0.00506 0.00009 0.01094 0.01113 2.08416 A4 2.03754 0.00154 -0.00001 0.00369 0.00335 2.04088 A5 2.17253 -0.00659 -0.00001 -0.01467 -0.01457 2.15796 A6 2.07304 0.00505 0.00010 0.01092 0.01112 2.08416 A7 2.13782 -0.00175 0.00011 -0.00710 -0.00759 2.13023 A8 2.02713 0.00096 -0.00023 -0.00025 -0.00028 2.02684 A9 2.11806 0.00080 0.00025 0.00718 0.00763 2.12568 A10 2.10004 0.00030 0.00002 0.00564 0.00487 2.10491 A11 2.13336 -0.00042 0.00021 -0.00041 0.00018 2.13354 A12 2.04966 0.00011 -0.00023 -0.00528 -0.00512 2.04455 A13 2.10004 0.00030 0.00002 0.00564 0.00487 2.10491 A14 2.04966 0.00011 -0.00023 -0.00528 -0.00512 2.04454 A15 2.13336 -0.00042 0.00021 -0.00041 0.00019 2.13355 A16 2.13782 -0.00175 0.00011 -0.00710 -0.00759 2.13023 A17 2.02712 0.00096 -0.00023 -0.00025 -0.00028 2.02684 A18 2.11806 0.00080 0.00025 0.00718 0.00762 2.12569 A19 2.14072 0.00160 0.00033 0.01537 0.01106 2.15177 A20 2.17896 -0.00218 0.00001 -0.00031 -0.00495 2.17402 A21 1.95909 0.00093 -0.00037 0.00074 -0.00428 1.95480 A22 2.14073 0.00160 0.00033 0.01532 0.01105 2.15178 A23 2.17896 -0.00218 0.00001 -0.00035 -0.00495 2.17402 A24 1.95909 0.00094 -0.00037 0.00074 -0.00426 1.95483 D1 0.15383 -0.00011 0.00219 0.02768 0.03003 0.18386 D2 -3.00208 -0.00012 0.00071 0.02256 0.02342 -2.97866 D3 -3.00207 -0.00012 0.00071 0.02255 0.02341 -2.97866 D4 0.12520 -0.00013 -0.00077 0.01743 0.01681 0.14200 D5 -0.08210 -0.00009 -0.00213 -0.04230 -0.04430 -0.12640 D6 3.07972 -0.00061 -0.00025 -0.03329 -0.03363 3.04608 D7 3.07295 0.00002 -0.00075 -0.03726 -0.03775 3.03519 D8 -0.04842 -0.00050 0.00114 -0.02825 -0.02709 -0.07551 D9 3.10426 0.00208 -0.00108 0.09250 0.09131 -3.08762 D10 0.07147 -0.00232 0.00036 -0.10159 -0.10106 -0.02959 D11 -0.05192 0.00204 -0.00257 0.08722 0.08447 0.03255 D12 -3.08470 -0.00236 -0.00114 -0.10688 -0.10790 3.09058 D13 -0.08215 -0.00009 -0.00213 -0.04227 -0.04426 -0.12642 D14 3.07969 -0.00061 -0.00025 -0.03329 -0.03363 3.04606 D15 3.07291 0.00002 -0.00074 -0.03724 -0.03773 3.03518 D16 -0.04843 -0.00050 0.00114 -0.02825 -0.02710 -0.07553 D17 3.10446 0.00207 -0.00108 0.09198 0.09078 -3.08794 D18 0.07147 -0.00232 0.00035 -0.10133 -0.10081 -0.02934 D19 -0.05173 0.00203 -0.00257 0.08670 0.08396 0.03223 D20 -3.08471 -0.00236 -0.00115 -0.10661 -0.10764 3.09083 D21 -0.07037 0.00102 0.00176 0.06701 0.06865 -0.00172 D22 3.05392 0.00080 0.00171 0.06302 0.06450 3.11843 D23 3.04993 0.00156 -0.00017 0.05748 0.05732 3.10725 D24 -0.10896 0.00135 -0.00022 0.05348 0.05317 -0.05579 D25 0.15089 -0.00142 -0.00155 -0.07886 -0.08071 0.07018 D26 -2.97422 -0.00120 -0.00151 -0.07509 -0.07680 -3.05103 D27 -2.97421 -0.00120 -0.00151 -0.07510 -0.07681 -3.05103 D28 0.18385 -0.00099 -0.00146 -0.07132 -0.07290 0.11095 D29 -0.07042 0.00102 0.00176 0.06705 0.06869 -0.00174 D30 3.04991 0.00156 -0.00017 0.05748 0.05732 3.10723 D31 3.05388 0.00080 0.00171 0.06304 0.06453 3.11841 D32 -0.10897 0.00135 -0.00022 0.05348 0.05316 -0.05581 Item Value Threshold Converged? Maximum Force 0.006595 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.146416 0.001800 NO RMS Displacement 0.039362 0.001200 NO Predicted change in Energy=-1.815794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.176679 -0.728200 0.107705 2 6 0 -1.709737 -0.728185 -0.107714 3 6 0 -1.031485 0.580630 -0.085232 4 6 0 -1.715710 1.739536 -0.022781 5 6 0 -3.170668 1.739543 0.023238 6 6 0 -3.854910 0.580635 0.085478 7 6 0 -3.902487 -1.845291 0.294479 8 6 0 -0.983960 -1.845236 -0.294704 9 1 0 0.056919 0.558822 -0.152293 10 1 0 -1.217821 2.706325 0.015273 11 1 0 -3.668540 2.706346 -0.014643 12 1 0 -4.943311 0.558828 0.152553 13 1 0 -4.978892 -1.842803 0.402934 14 1 0 0.092413 -1.842726 -0.403450 15 1 0 -3.500470 -2.844916 0.280598 16 1 0 -1.386032 -2.844842 -0.281238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482675 0.000000 3 C 2.520341 1.474289 0.000000 4 C 2.870745 2.469189 1.347266 0.000000 5 C 2.469195 2.870741 2.435355 1.455686 0.000000 6 C 1.474293 2.520338 2.828581 2.435354 1.347267 7 C 1.345204 2.493560 3.777821 4.211132 3.668810 8 C 2.493535 1.345184 2.435357 3.668786 4.211107 9 H 3.490012 2.186195 1.090686 2.133792 3.441255 10 H 3.954950 3.471738 2.136212 1.088128 2.179069 11 H 3.471744 3.954944 3.387878 2.179068 1.088127 12 H 2.186193 3.490007 3.919108 3.441254 2.133793 13 H 2.139503 3.491492 4.657614 4.864437 4.030763 14 H 3.491477 2.139487 2.690179 4.030734 4.864403 15 H 2.148307 2.799654 4.238407 4.928956 4.603506 16 H 2.799619 2.148286 3.449345 4.603478 4.928917 6 7 8 9 10 6 C 0.000000 7 C 2.435377 0.000000 8 C 3.777796 2.977404 0.000000 9 H 3.919109 4.653629 2.623587 0.000000 10 H 3.387878 5.291748 4.568094 2.502960 0.000000 11 H 2.136213 4.568117 5.291721 4.302308 2.450901 12 H 1.090684 2.623594 4.653603 5.009515 4.302309 13 H 2.690199 1.081858 4.055390 5.606735 5.915277 14 H 4.657584 4.055409 1.081856 2.414906 4.752463 15 H 3.449363 1.077525 2.768241 4.942454 6.008091 16 H 4.238364 2.768230 1.077523 3.699144 5.561625 11 12 13 14 15 11 H 0.000000 12 H 2.502965 0.000000 13 H 4.752490 2.414910 0.000000 14 H 5.915234 5.606703 5.135017 0.000000 15 H 5.561648 3.699143 1.790231 3.792245 0.000000 16 H 6.008045 4.942406 3.792205 1.790244 2.187809 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.623132 -0.741071 -0.019341 2 6 0 -0.623097 0.741100 0.019310 3 6 0 0.685740 1.411789 -0.083893 4 6 0 1.844632 0.724985 -0.064044 5 6 0 1.844603 -0.725054 0.064062 6 6 0 0.685682 -1.411812 0.083880 7 6 0 -1.740225 -1.483975 -0.118195 8 6 0 -1.740147 1.484034 0.118149 9 1 0 0.663956 2.500411 -0.147324 10 1 0 2.811439 1.214747 -0.161198 11 1 0 2.811388 -1.214852 0.161244 12 1 0 0.663850 -2.500433 0.147293 13 1 0 -1.737757 -2.565628 -0.097296 14 1 0 -1.737616 2.565691 0.097544 15 1 0 -2.739840 -1.083162 -0.152540 16 1 0 -2.739762 1.083248 0.152703 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1890937 2.3647208 1.3635272 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6325310925 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000508 -0.000001 0.000023 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880412404292E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0035 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 -0.004351955 -0.002391445 -0.002104775 2 6 0.004337511 -0.002376414 0.002117674 3 6 -0.000101151 0.001016997 -0.003147814 4 6 0.002374929 -0.000752975 0.001453617 5 6 -0.002374671 -0.000754027 -0.001454215 6 6 0.000102286 0.001012463 0.003149658 7 6 -0.000162986 0.000688491 -0.005784409 8 6 0.000171180 0.000669657 0.005741163 9 1 -0.000374047 0.000551916 0.001198192 10 1 0.000574743 0.000108544 -0.001105365 11 1 -0.000575113 0.000108561 0.001105666 12 1 0.000373494 0.000552453 -0.001198160 13 1 0.001067393 0.000780944 0.002147849 14 1 -0.001064513 0.000778860 -0.002132647 15 1 0.002042894 0.000004195 0.002162302 16 1 -0.002039994 0.000001780 -0.002148734 ------------------------------------------------------------------- Cartesian Forces: Max 0.005784409 RMS 0.002047114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003313356 RMS 0.001309634 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.88D-04 DEPred=-1.82D-03 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 2.4000D+00 1.1315D+00 Trust test= 5.44D-01 RLast= 3.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01267 0.01327 0.01346 0.01367 0.01466 Eigenvalues --- 0.01636 0.01714 0.01777 0.01798 0.02089 Eigenvalues --- 0.02101 0.02505 0.04270 0.14155 0.15992 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16056 Eigenvalues --- 0.16458 0.20123 0.21995 0.24344 0.24996 Eigenvalues --- 0.26554 0.33605 0.33654 0.33804 0.33817 Eigenvalues --- 0.36443 0.37071 0.37230 0.37230 0.37269 Eigenvalues --- 0.37371 0.37453 0.41548 0.43448 0.43557 Eigenvalues --- 0.45582 0.90526 RFO step: Lambda=-1.06318019D-03 EMin= 1.26703037D-02 Quartic linear search produced a step of -0.27107. Iteration 1 RMS(Cart)= 0.03155133 RMS(Int)= 0.00082729 Iteration 2 RMS(Cart)= 0.00090541 RMS(Int)= 0.00016358 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00016358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80185 0.00070 -0.00074 0.00516 0.00441 2.80626 R2 2.78601 0.00063 0.00118 0.00282 0.00398 2.78999 R3 2.54207 -0.00302 -0.00082 0.00316 0.00234 2.54441 R4 2.78600 0.00063 0.00118 0.00282 0.00398 2.78998 R5 2.54203 -0.00299 -0.00079 0.00311 0.00232 2.54435 R6 2.54596 -0.00058 -0.00076 0.00345 0.00270 2.54867 R7 2.06110 -0.00046 0.00000 -0.00064 -0.00064 2.06045 R8 2.75085 0.00284 -0.00136 0.00866 0.00733 2.75818 R9 2.05626 0.00032 -0.00024 0.00182 0.00158 2.05784 R10 2.54597 -0.00058 -0.00076 0.00345 0.00270 2.54867 R11 2.05626 0.00032 -0.00024 0.00182 0.00158 2.05784 R12 2.06109 -0.00046 0.00000 -0.00064 -0.00064 2.06045 R13 2.04442 -0.00084 0.00064 -0.00265 -0.00200 2.04241 R14 2.03623 0.00073 -0.00104 0.00397 0.00293 2.03916 R15 2.04441 -0.00084 0.00065 -0.00265 -0.00201 2.04241 R16 2.03622 0.00073 -0.00104 0.00397 0.00294 2.03916 A1 2.04088 0.00033 -0.00090 0.00377 0.00287 2.04375 A2 2.15797 -0.00331 0.00395 -0.02264 -0.01890 2.13907 A3 2.08416 0.00300 -0.00302 0.01939 0.01617 2.10032 A4 2.04088 0.00033 -0.00091 0.00378 0.00287 2.04376 A5 2.15796 -0.00331 0.00395 -0.02264 -0.01889 2.13907 A6 2.08416 0.00300 -0.00301 0.01938 0.01616 2.10031 A7 2.13023 -0.00035 0.00206 -0.00520 -0.00306 2.12717 A8 2.02684 0.00078 0.00008 0.00613 0.00611 2.03295 A9 2.12568 -0.00040 -0.00207 -0.00053 -0.00270 2.12299 A10 2.10491 0.00010 -0.00132 0.00319 0.00203 2.10694 A11 2.13354 -0.00057 -0.00005 -0.00395 -0.00410 2.12944 A12 2.04455 0.00047 0.00139 0.00091 0.00220 2.04675 A13 2.10491 0.00010 -0.00132 0.00319 0.00203 2.10694 A14 2.04454 0.00047 0.00139 0.00091 0.00220 2.04674 A15 2.13355 -0.00057 -0.00005 -0.00395 -0.00410 2.12945 A16 2.13023 -0.00035 0.00206 -0.00520 -0.00307 2.12717 A17 2.02684 0.00078 0.00008 0.00613 0.00611 2.03295 A18 2.12569 -0.00041 -0.00207 -0.00053 -0.00270 2.12299 A19 2.15177 0.00033 -0.00300 0.00732 0.00451 2.15629 A20 2.17402 -0.00155 0.00134 -0.01086 -0.00933 2.16468 A21 1.95480 0.00147 0.00116 0.00603 0.00738 1.96218 A22 2.15178 0.00033 -0.00300 0.00728 0.00449 2.15628 A23 2.17402 -0.00155 0.00134 -0.01088 -0.00934 2.16468 A24 1.95483 0.00146 0.00115 0.00602 0.00738 1.96221 D1 0.18386 -0.00099 -0.00814 -0.01451 -0.02270 0.16116 D2 -2.97866 -0.00007 -0.00635 0.01502 0.00838 -2.97028 D3 -2.97866 -0.00007 -0.00635 0.01507 0.00843 -2.97024 D4 0.14200 0.00086 -0.00456 0.04461 0.03950 0.18151 D5 -0.12640 0.00080 0.01201 0.00011 0.01207 -0.11433 D6 3.04608 0.00010 0.00912 -0.01442 -0.00525 3.04083 D7 3.03519 0.00000 0.01023 -0.02764 -0.01789 3.01730 D8 -0.07551 -0.00071 0.00734 -0.04217 -0.03521 -0.11072 D9 -3.08762 -0.00239 -0.02475 -0.02808 -0.05283 -3.14045 D10 -0.02959 0.00157 0.02740 0.01235 0.03974 0.01015 D11 0.03255 -0.00147 -0.02290 0.00201 -0.02089 0.01166 D12 3.09058 0.00249 0.02925 0.04243 0.07168 -3.12092 D13 -0.12642 0.00080 0.01200 0.00012 0.01206 -0.11435 D14 3.04606 0.00010 0.00912 -0.01443 -0.00526 3.04080 D15 3.03518 0.00000 0.01023 -0.02759 -0.01785 3.01733 D16 -0.07553 -0.00071 0.00735 -0.04214 -0.03517 -0.11070 D17 -3.08794 -0.00237 -0.02461 -0.02765 -0.05225 -3.14020 D18 -0.02934 0.00156 0.02733 0.01186 0.03919 0.00985 D19 0.03223 -0.00146 -0.02276 0.00239 -0.02037 0.01186 D20 3.09083 0.00247 0.02918 0.04190 0.07108 -3.12128 D21 -0.00172 -0.00018 -0.01861 0.02971 0.01109 0.00937 D22 3.11843 0.00009 -0.01748 0.03792 0.02050 3.13892 D23 3.10725 0.00058 -0.01554 0.04519 0.02946 3.13671 D24 -0.05579 0.00086 -0.01441 0.05339 0.03886 -0.01693 D25 0.07018 -0.00014 0.02188 -0.04541 -0.02341 0.04677 D26 -3.05103 -0.00038 0.02082 -0.05316 -0.03232 -3.08334 D27 -3.05103 -0.00038 0.02082 -0.05315 -0.03231 -3.08334 D28 0.11095 -0.00063 0.01976 -0.06090 -0.04121 0.06974 D29 -0.00174 -0.00018 -0.01862 0.02972 0.01109 0.00936 D30 3.10723 0.00058 -0.01554 0.04518 0.02945 3.13668 D31 3.11841 0.00009 -0.01749 0.03793 0.02051 3.13891 D32 -0.05581 0.00086 -0.01441 0.05339 0.03886 -0.01695 Item Value Threshold Converged? Maximum Force 0.003313 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.098579 0.001800 NO RMS Displacement 0.031540 0.001200 NO Predicted change in Energy=-7.085510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.179909 -0.723741 0.092654 2 6 0 -1.706533 -0.723727 -0.092868 3 6 0 -1.026039 0.586319 -0.071730 4 6 0 -1.713768 1.745461 -0.022756 5 6 0 -3.172607 1.745474 0.023250 6 6 0 -3.860368 0.586336 0.071902 7 6 0 -3.886018 -1.853913 0.285085 8 6 0 -1.000458 -1.853836 -0.285573 9 1 0 0.063458 0.568912 -0.111038 10 1 0 -1.213995 2.712796 -0.004618 11 1 0 -3.672351 2.712828 0.005389 12 1 0 -4.949865 0.568950 0.111233 13 1 0 -4.958106 -1.872545 0.420743 14 1 0 0.071656 -1.872460 -0.421010 15 1 0 -3.448304 -2.839231 0.329410 16 1 0 -1.438163 -2.839157 -0.329870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485011 0.000000 3 C 2.526349 1.476394 0.000000 4 C 2.873995 2.470194 1.348696 0.000000 5 C 2.470201 2.873989 2.441396 1.459564 0.000000 6 C 1.476400 2.526346 2.837967 2.441398 1.348697 7 C 1.346443 2.484014 3.776444 4.215321 3.678737 8 C 2.483985 1.346412 2.449641 3.678699 4.215287 9 H 3.497410 2.191829 1.090345 2.133212 3.445932 10 H 3.960311 3.472761 2.135822 1.088962 2.184639 11 H 3.472769 3.960304 3.395727 2.184638 1.088962 12 H 2.191835 3.497410 3.928128 3.445933 2.133213 13 H 2.142284 3.486590 4.663657 4.879794 4.054143 14 H 3.486557 2.142246 2.715239 4.054096 4.879760 15 H 2.145551 2.772624 4.214579 4.914472 4.603180 16 H 2.772579 2.145515 3.459822 4.603151 4.914451 6 7 8 9 10 6 C 0.000000 7 C 2.449678 0.000000 8 C 3.776416 2.941447 0.000000 9 H 3.928127 4.650307 2.651809 0.000000 10 H 3.395729 5.298911 4.580247 2.497889 0.000000 11 H 2.135824 4.580285 5.298877 4.308852 2.458376 12 H 1.090345 2.651841 4.650287 5.018248 4.308853 13 H 2.715293 1.080797 4.020226 5.608887 5.935036 14 H 4.663631 4.020211 1.080794 2.460985 4.780256 15 H 3.459858 1.079078 2.709458 4.913442 5.994056 16 H 4.214558 2.709404 1.079076 3.730642 5.565988 11 12 13 14 15 11 H 0.000000 12 H 2.497890 0.000000 13 H 4.780307 2.461050 0.000000 14 H 5.935004 5.608871 5.099711 0.000000 15 H 5.566017 3.730682 1.795083 3.726647 0.000000 16 H 5.994042 4.913432 3.726629 1.795093 2.115495 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620006 -0.742449 -0.008072 2 6 0 -0.619973 0.742473 0.008128 3 6 0 0.690095 1.416093 -0.090348 4 6 0 1.849223 0.727251 -0.060384 5 6 0 1.849200 -0.727310 0.060363 6 6 0 0.690049 -1.416115 0.090354 7 6 0 -1.750174 -1.465887 -0.118823 8 6 0 -1.750087 1.465941 0.118866 9 1 0 0.672714 2.502960 -0.175611 10 1 0 2.816574 1.221676 -0.135304 11 1 0 2.816538 -1.221767 0.135253 12 1 0 0.672637 -2.502984 0.175589 13 1 0 -1.768820 -2.546452 -0.131274 14 1 0 -1.768697 2.546506 0.131088 15 1 0 -2.735474 -1.036076 -0.212929 16 1 0 -2.735426 1.036162 0.212690 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2118895 2.3469364 1.3622658 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5482884722 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000595 0.000000 -0.000001 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873909091531E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 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 -0.004099573 -0.001838950 0.000427323 2 6 0.004075177 -0.001813566 -0.000426440 3 6 -0.002270129 0.000020154 -0.000472848 4 6 0.000478160 -0.002128090 0.001092461 5 6 -0.000478745 -0.002130015 -0.001093055 6 6 0.002270942 0.000014097 0.000469394 7 6 0.000436653 0.003478279 -0.000024922 8 6 -0.000413589 0.003443606 0.000058594 9 1 -0.000604341 -0.000113259 0.000185230 10 1 -0.000098891 -0.000267202 -0.000515151 11 1 0.000098629 -0.000267431 0.000515483 12 1 0.000604639 -0.000113642 -0.000186195 13 1 0.000690093 0.000706286 -0.000227649 14 1 -0.000688477 0.000704320 0.000213883 15 1 0.000740023 0.000153872 -0.000240399 16 1 -0.000740573 0.000151541 0.000224291 ------------------------------------------------------------------- Cartesian Forces: Max 0.004099573 RMS 0.001386324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004691017 RMS 0.001097959 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -6.50D-04 DEPred=-7.09D-04 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 2.4000D+00 5.8042D-01 Trust test= 9.18D-01 RLast= 1.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01185 0.01327 0.01327 0.01383 0.01467 Eigenvalues --- 0.01617 0.01698 0.01779 0.01796 0.02089 Eigenvalues --- 0.02117 0.02454 0.04398 0.13903 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16154 Eigenvalues --- 0.16296 0.21061 0.21999 0.24354 0.24999 Eigenvalues --- 0.27217 0.33610 0.33654 0.33804 0.33808 Eigenvalues --- 0.36024 0.37000 0.37230 0.37230 0.37269 Eigenvalues --- 0.37395 0.37403 0.42215 0.43457 0.43967 Eigenvalues --- 0.52467 0.88122 RFO step: Lambda=-1.65798154D-04 EMin= 1.18475371D-02 Quartic linear search produced a step of -0.05941. Iteration 1 RMS(Cart)= 0.00540741 RMS(Int)= 0.00002947 Iteration 2 RMS(Cart)= 0.00002075 RMS(Int)= 0.00002180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80626 0.00083 -0.00026 0.00524 0.00497 2.81123 R2 2.78999 -0.00286 -0.00024 -0.00393 -0.00417 2.78582 R3 2.54441 -0.00469 -0.00014 -0.00583 -0.00597 2.53844 R4 2.78998 -0.00285 -0.00024 -0.00392 -0.00416 2.78582 R5 2.54435 -0.00465 -0.00014 -0.00574 -0.00588 2.53847 R6 2.54867 -0.00281 -0.00016 -0.00458 -0.00474 2.54393 R7 2.06045 -0.00061 0.00004 -0.00150 -0.00146 2.05899 R8 2.75818 -0.00111 -0.00044 -0.00113 -0.00156 2.75662 R9 2.05784 -0.00029 -0.00009 -0.00040 -0.00049 2.05735 R10 2.54867 -0.00281 -0.00016 -0.00458 -0.00474 2.54393 R11 2.05784 -0.00029 -0.00009 -0.00040 -0.00049 2.05735 R12 2.06045 -0.00061 0.00004 -0.00150 -0.00146 2.05899 R13 2.04241 -0.00073 0.00012 -0.00183 -0.00171 2.04070 R14 2.03916 0.00015 -0.00017 0.00114 0.00097 2.04013 R15 2.04241 -0.00072 0.00012 -0.00182 -0.00170 2.04070 R16 2.03916 0.00015 -0.00017 0.00115 0.00098 2.04013 A1 2.04375 -0.00036 -0.00017 -0.00123 -0.00140 2.04235 A2 2.13907 0.00104 0.00112 0.00134 0.00247 2.14155 A3 2.10032 -0.00068 -0.00096 -0.00015 -0.00110 2.09922 A4 2.04376 -0.00037 -0.00017 -0.00124 -0.00141 2.04235 A5 2.13907 0.00104 0.00112 0.00135 0.00248 2.14155 A6 2.10031 -0.00067 -0.00096 -0.00015 -0.00109 2.09922 A7 2.12717 0.00028 0.00018 0.00117 0.00136 2.12853 A8 2.03295 -0.00026 -0.00036 -0.00040 -0.00077 2.03218 A9 2.12299 -0.00002 0.00016 -0.00069 -0.00054 2.12245 A10 2.10694 0.00008 -0.00012 0.00019 0.00007 2.10700 A11 2.12944 -0.00010 0.00024 -0.00062 -0.00041 2.12903 A12 2.04675 0.00002 -0.00013 0.00058 0.00040 2.04715 A13 2.10694 0.00008 -0.00012 0.00019 0.00007 2.10700 A14 2.04674 0.00002 -0.00013 0.00058 0.00040 2.04715 A15 2.12945 -0.00010 0.00024 -0.00062 -0.00042 2.12903 A16 2.12717 0.00028 0.00018 0.00117 0.00136 2.12853 A17 2.03295 -0.00026 -0.00036 -0.00040 -0.00077 2.03218 A18 2.12299 -0.00002 0.00016 -0.00069 -0.00054 2.12245 A19 2.15629 -0.00044 -0.00027 -0.00130 -0.00151 2.15478 A20 2.16468 -0.00056 0.00055 -0.00422 -0.00361 2.16107 A21 1.96218 0.00100 -0.00044 0.00553 0.00515 1.96733 A22 2.15628 -0.00043 -0.00027 -0.00130 -0.00150 2.15477 A23 2.16468 -0.00056 0.00055 -0.00422 -0.00360 2.16107 A24 1.96221 0.00100 -0.00044 0.00551 0.00513 1.96734 D1 0.16116 -0.00004 0.00135 -0.00231 -0.00096 0.16020 D2 -2.97028 0.00000 -0.00050 0.00236 0.00189 -2.96840 D3 -2.97024 0.00000 -0.00050 0.00222 0.00173 -2.96850 D4 0.18151 0.00005 -0.00235 0.00689 0.00458 0.18608 D5 -0.11433 0.00008 -0.00072 0.00218 0.00147 -0.11287 D6 3.04083 -0.00001 0.00031 -0.00469 -0.00439 3.03645 D7 3.01730 0.00004 0.00106 -0.00223 -0.00113 3.01616 D8 -0.11072 -0.00004 0.00209 -0.00910 -0.00699 -0.11770 D9 -3.14045 0.00004 0.00314 -0.00460 -0.00146 3.14127 D10 0.01015 -0.00014 -0.00236 -0.00495 -0.00731 0.00284 D11 0.01166 0.00008 0.00124 0.00008 0.00132 0.01298 D12 -3.12092 -0.00009 -0.00426 -0.00027 -0.00453 -3.12545 D13 -0.11435 0.00008 -0.00072 0.00224 0.00153 -0.11283 D14 3.04080 0.00000 0.00031 -0.00463 -0.00433 3.03648 D15 3.01733 0.00004 0.00106 -0.00231 -0.00122 3.01611 D16 -0.11070 -0.00004 0.00209 -0.00919 -0.00707 -0.11777 D17 -3.14020 0.00003 0.00310 -0.00533 -0.00223 3.14076 D18 0.00985 -0.00012 -0.00233 -0.00421 -0.00654 0.00331 D19 0.01186 0.00007 0.00121 -0.00051 0.00071 0.01257 D20 -3.12128 -0.00008 -0.00422 0.00062 -0.00360 -3.12488 D21 0.00937 -0.00011 -0.00066 -0.00188 -0.00254 0.00683 D22 3.13892 0.00019 -0.00122 0.01336 0.01213 -3.13213 D23 3.13671 -0.00003 -0.00175 0.00535 0.00361 3.14032 D24 -0.01693 0.00028 -0.00231 0.02059 0.01829 0.00136 D25 0.04677 0.00021 0.00139 0.00188 0.00327 0.05003 D26 -3.08334 -0.00007 0.00192 -0.01263 -0.01071 -3.09405 D27 -3.08334 -0.00008 0.00192 -0.01265 -0.01073 -3.09407 D28 0.06974 -0.00036 0.00245 -0.02715 -0.02470 0.04503 D29 0.00936 -0.00011 -0.00066 -0.00182 -0.00248 0.00688 D30 3.13668 -0.00002 -0.00175 0.00541 0.00367 3.14035 D31 3.13891 0.00019 -0.00122 0.01339 0.01217 -3.13210 D32 -0.01695 0.00028 -0.00231 0.02062 0.01832 0.00137 Item Value Threshold Converged? Maximum Force 0.004691 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.019114 0.001800 NO RMS Displacement 0.005413 0.001200 NO Predicted change in Energy=-8.570603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181258 -0.725011 0.092491 2 6 0 -1.705149 -0.725009 -0.092370 3 6 0 -1.027593 0.584082 -0.071244 4 6 0 -1.714151 1.740976 -0.021620 5 6 0 -3.172234 1.740980 0.022071 6 6 0 -3.858803 0.584087 0.071514 7 6 0 -3.888322 -1.850502 0.286757 8 6 0 -0.998102 -1.850492 -0.286882 9 1 0 0.061313 0.567283 -0.105476 10 1 0 -1.214503 2.708228 -0.014732 11 1 0 -3.671873 2.708237 0.015317 12 1 0 -4.947710 0.567290 0.105716 13 1 0 -4.959550 -1.864702 0.422537 14 1 0 0.073068 -1.864642 -0.423124 15 1 0 -3.449816 -2.836204 0.327009 16 1 0 -1.436686 -2.836135 -0.327761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487640 0.000000 3 C 2.525630 1.474195 0.000000 4 C 2.871675 2.467016 1.346190 0.000000 5 C 2.467012 2.871679 2.438567 1.458738 0.000000 6 C 1.474192 2.525632 2.834807 2.438565 1.346189 7 C 1.343283 2.485300 3.773478 4.209612 3.671728 8 C 2.485318 1.343303 2.444284 3.671748 4.209629 9 H 3.496209 2.188739 1.089573 2.129990 3.442333 10 H 3.958124 3.468988 2.133101 1.088701 2.183949 11 H 3.468984 3.958128 3.392896 2.183949 1.088701 12 H 2.188737 3.496209 3.924145 3.442333 2.129990 13 H 2.137790 3.486424 4.658395 4.871427 4.044232 14 H 3.486439 2.137807 2.707679 4.044236 4.871417 15 H 2.141088 2.770720 4.210004 4.907612 4.595721 16 H 2.770738 2.141106 3.454135 4.595722 4.907596 6 7 8 9 10 6 C 0.000000 7 C 2.444263 0.000000 8 C 3.773491 2.946597 0.000000 9 H 3.924145 4.647488 2.645922 0.000000 10 H 3.392895 5.293601 4.571961 2.493910 0.000000 11 H 2.133100 4.571939 5.293618 4.305223 2.457553 12 H 1.089573 2.645902 4.647495 5.013472 4.305223 13 H 2.707660 1.079892 4.024493 5.603785 5.926910 14 H 4.658385 4.024518 1.079893 2.452610 4.768203 15 H 3.454119 1.079591 2.712820 4.909052 5.987832 16 H 4.209987 2.712863 1.079592 3.725139 5.557635 11 12 13 14 15 11 H 0.000000 12 H 2.493909 0.000000 13 H 4.768198 2.452571 0.000000 14 H 5.926891 5.603765 5.103174 0.000000 15 H 5.557633 3.725108 1.797842 3.730596 0.000000 16 H 5.987806 4.909022 3.730576 1.797846 2.116936 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620435 -0.743784 -0.007564 2 6 0 -0.620443 0.743780 0.007461 3 6 0 0.688654 1.414494 -0.090805 4 6 0 1.845549 0.726769 -0.061564 5 6 0 1.845549 -0.726761 0.061598 6 6 0 0.688657 -1.414490 0.090800 7 6 0 -1.745911 -1.468418 -0.119892 8 6 0 -1.745941 1.468412 0.119822 9 1 0 0.671857 2.500182 -0.181192 10 1 0 2.812804 1.222364 -0.125394 11 1 0 2.812803 -1.222351 0.125476 12 1 0 0.671858 -2.500175 0.181215 13 1 0 -1.760104 -2.548144 -0.132411 14 1 0 -1.760098 2.548134 0.132802 15 1 0 -2.731607 -1.037387 -0.210068 16 1 0 -2.731590 1.037364 0.210442 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2098181 2.3562455 1.3650852 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6743244960 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000000 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873039566385E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0035 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 -0.000201154 0.000017244 0.000029940 2 6 0.000216224 0.000001063 -0.000025751 3 6 -0.000224123 -0.000964459 0.000090172 4 6 -0.000249692 0.000671074 -0.000134516 5 6 0.000250227 0.000672363 0.000133903 6 6 0.000224586 -0.000961425 -0.000081899 7 6 -0.000389729 0.000049865 -0.000067047 8 6 0.000368587 0.000076840 0.000003947 9 1 0.000087144 -0.000095300 -0.000082528 10 1 -0.000040496 0.000057613 0.000047173 11 1 0.000040535 0.000057864 -0.000047800 12 1 -0.000087258 -0.000095154 0.000083176 13 1 0.000143352 0.000248277 -0.000053054 14 1 -0.000141729 0.000246627 0.000077694 15 1 0.000305267 0.000009041 0.000038698 16 1 -0.000301740 0.000008467 -0.000012107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964459 RMS 0.000282941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701861 RMS 0.000185904 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -8.70D-05 DEPred=-8.57D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 2.4000D+00 1.4892D-01 Trust test= 1.01D+00 RLast= 4.96D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01225 0.01327 0.01329 0.01380 0.01467 Eigenvalues --- 0.01629 0.01684 0.01779 0.01796 0.02089 Eigenvalues --- 0.02168 0.02454 0.04385 0.13452 0.15867 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.16224 0.20752 0.21998 0.24354 0.24998 Eigenvalues --- 0.27183 0.33617 0.33654 0.33804 0.33882 Eigenvalues --- 0.36474 0.36868 0.37230 0.37230 0.37269 Eigenvalues --- 0.37389 0.37708 0.41058 0.43457 0.45066 Eigenvalues --- 0.53380 0.86495 RFO step: Lambda=-1.01465346D-05 EMin= 1.22531479D-02 Quartic linear search produced a step of 0.01523. Iteration 1 RMS(Cart)= 0.00172577 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81123 -0.00014 0.00008 -0.00019 -0.00011 2.81112 R2 2.78582 -0.00042 -0.00006 -0.00122 -0.00129 2.78453 R3 2.53844 -0.00030 -0.00009 -0.00050 -0.00059 2.53785 R4 2.78582 -0.00043 -0.00006 -0.00123 -0.00130 2.78453 R5 2.53847 -0.00033 -0.00009 -0.00057 -0.00066 2.53781 R6 2.54393 0.00070 -0.00007 0.00165 0.00158 2.54551 R7 2.05899 0.00009 -0.00002 0.00025 0.00023 2.05922 R8 2.75662 -0.00014 -0.00002 -0.00040 -0.00042 2.75620 R9 2.05735 0.00003 -0.00001 0.00013 0.00012 2.05747 R10 2.54393 0.00070 -0.00007 0.00165 0.00158 2.54551 R11 2.05735 0.00003 -0.00001 0.00013 0.00012 2.05747 R12 2.05899 0.00009 -0.00002 0.00025 0.00023 2.05922 R13 2.04070 -0.00015 -0.00003 -0.00050 -0.00052 2.04018 R14 2.04013 0.00012 0.00001 0.00034 0.00035 2.04048 R15 2.04070 -0.00015 -0.00003 -0.00050 -0.00053 2.04017 R16 2.04013 0.00012 0.00001 0.00033 0.00035 2.04048 A1 2.04235 0.00002 -0.00002 -0.00009 -0.00011 2.04224 A2 2.14155 0.00010 0.00004 0.00029 0.00032 2.14187 A3 2.09922 -0.00013 -0.00002 -0.00020 -0.00022 2.09899 A4 2.04235 0.00002 -0.00002 -0.00008 -0.00010 2.04225 A5 2.14155 0.00010 0.00004 0.00029 0.00032 2.14187 A6 2.09922 -0.00013 -0.00002 -0.00021 -0.00023 2.09899 A7 2.12853 0.00021 0.00002 0.00093 0.00096 2.12948 A8 2.03218 -0.00020 -0.00001 -0.00097 -0.00098 2.03120 A9 2.12245 -0.00001 -0.00001 0.00002 0.00001 2.12246 A10 2.10700 -0.00023 0.00000 -0.00074 -0.00074 2.10627 A11 2.12903 0.00018 -0.00001 0.00067 0.00066 2.12969 A12 2.04715 0.00005 0.00001 0.00007 0.00008 2.04723 A13 2.10700 -0.00023 0.00000 -0.00073 -0.00073 2.10627 A14 2.04715 0.00005 0.00001 0.00007 0.00008 2.04722 A15 2.12903 0.00018 -0.00001 0.00067 0.00066 2.12969 A16 2.12853 0.00021 0.00002 0.00094 0.00096 2.12949 A17 2.03218 -0.00020 -0.00001 -0.00097 -0.00098 2.03120 A18 2.12245 -0.00001 -0.00001 0.00002 0.00001 2.12246 A19 2.15478 -0.00015 -0.00002 -0.00111 -0.00113 2.15364 A20 2.16107 -0.00020 -0.00005 -0.00148 -0.00153 2.15954 A21 1.96733 0.00036 0.00008 0.00258 0.00266 1.96999 A22 2.15477 -0.00015 -0.00002 -0.00111 -0.00113 2.15364 A23 2.16107 -0.00020 -0.00005 -0.00148 -0.00153 2.15954 A24 1.96734 0.00036 0.00008 0.00259 0.00267 1.97000 D1 0.16020 -0.00003 -0.00001 -0.00156 -0.00157 0.15863 D2 -2.96840 -0.00002 0.00003 -0.00103 -0.00100 -2.96940 D3 -2.96850 -0.00001 0.00003 -0.00073 -0.00071 -2.96921 D4 0.18608 0.00000 0.00007 -0.00021 -0.00014 0.18595 D5 -0.11287 0.00001 0.00002 0.00069 0.00071 -0.11216 D6 3.03645 0.00004 -0.00007 0.00235 0.00228 3.03873 D7 3.01616 -0.00001 -0.00002 -0.00011 -0.00013 3.01603 D8 -0.11770 0.00003 -0.00011 0.00155 0.00144 -0.11626 D9 3.14127 0.00000 -0.00002 0.00113 0.00110 -3.14081 D10 0.00284 0.00006 -0.00011 0.00376 0.00364 0.00649 D11 0.01298 0.00002 0.00002 0.00198 0.00200 0.01498 D12 -3.12545 0.00007 -0.00007 0.00461 0.00454 -3.12091 D13 -0.11283 0.00000 0.00002 0.00056 0.00058 -0.11225 D14 3.03648 0.00004 -0.00007 0.00225 0.00219 3.03867 D15 3.01611 0.00000 -0.00002 0.00005 0.00003 3.01614 D16 -0.11777 0.00003 -0.00011 0.00175 0.00164 -0.11614 D17 3.14076 0.00003 -0.00003 0.00283 0.00280 -3.13963 D18 0.00331 0.00004 -0.00010 0.00222 0.00212 0.00544 D19 0.01257 0.00003 0.00001 0.00337 0.00338 0.01595 D20 -3.12488 0.00005 -0.00005 0.00276 0.00271 -3.12217 D21 0.00683 0.00003 -0.00004 0.00127 0.00123 0.00806 D22 -3.13213 -0.00001 0.00018 -0.00020 -0.00001 -3.13214 D23 3.14032 -0.00001 0.00006 -0.00052 -0.00047 3.13985 D24 0.00136 -0.00005 0.00028 -0.00199 -0.00171 -0.00035 D25 0.05003 -0.00005 0.00005 -0.00218 -0.00213 0.04790 D26 -3.09405 -0.00001 -0.00016 -0.00084 -0.00100 -3.09505 D27 -3.09407 -0.00001 -0.00016 -0.00078 -0.00095 -3.09501 D28 0.04503 0.00003 -0.00038 0.00056 0.00018 0.04522 D29 0.00688 0.00003 -0.00004 0.00113 0.00110 0.00797 D30 3.14035 -0.00001 0.00006 -0.00062 -0.00056 3.13979 D31 -3.13210 -0.00001 0.00019 -0.00027 -0.00009 -3.13219 D32 0.00137 -0.00005 0.00028 -0.00202 -0.00175 -0.00038 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.006816 0.001800 NO RMS Displacement 0.001726 0.001200 NO Predicted change in Energy=-5.091882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181311 -0.725447 0.091794 2 6 0 -1.705173 -0.725428 -0.092350 3 6 0 -1.028186 0.583193 -0.071664 4 6 0 -1.714287 1.741342 -0.022366 5 6 0 -3.172100 1.741359 0.022906 6 6 0 -3.858244 0.583215 0.071741 7 6 0 -3.888672 -1.850461 0.285579 8 6 0 -0.997834 -1.850379 -0.286460 9 1 0 0.060773 0.565578 -0.107524 10 1 0 -1.214512 2.708604 -0.015793 11 1 0 -3.671838 2.708642 0.016755 12 1 0 -4.947203 0.565628 0.107654 13 1 0 -4.959849 -1.863194 0.419681 14 1 0 0.073472 -1.863181 -0.419517 15 1 0 -3.448538 -2.835508 0.328985 16 1 0 -1.437868 -2.835497 -0.329219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487580 0.000000 3 C 2.524917 1.473509 0.000000 4 C 2.872323 2.467779 1.347024 0.000000 5 C 2.467785 2.872316 2.438577 1.458516 0.000000 6 C 1.473512 2.524914 2.833689 2.438579 1.347025 7 C 1.342970 2.485196 3.772622 4.209968 3.672008 8 C 2.485180 1.342953 2.443222 3.671990 4.209955 9 H 3.495366 2.187576 1.089692 2.130848 3.442520 10 H 3.958860 3.469752 2.134293 1.088767 2.183852 11 H 3.469757 3.958853 3.393265 2.183851 1.088767 12 H 2.187578 3.495366 3.923156 3.442521 2.130848 13 H 2.136628 3.485629 4.656631 4.870499 4.043053 14 H 3.485612 2.136609 2.705439 4.043068 4.870543 15 H 2.140100 2.769347 4.207867 4.906998 4.595413 16 H 2.769325 2.140083 3.452770 4.595435 4.907053 6 7 8 9 10 6 C 0.000000 7 C 2.443242 0.000000 8 C 3.772617 2.946892 0.000000 9 H 3.923155 4.646492 2.643768 0.000000 10 H 3.393266 5.294056 4.572147 2.495462 0.000000 11 H 2.134294 4.572167 5.294045 4.305875 2.457541 12 H 1.089692 2.643791 4.646496 5.012596 4.305875 13 H 2.705460 1.079614 4.024471 5.602100 5.926088 14 H 4.656671 4.024414 1.079613 2.448749 4.766877 15 H 3.452782 1.079778 2.712048 4.906444 5.987230 16 H 4.207919 2.711957 1.079777 3.723222 5.557444 11 12 13 14 15 11 H 0.000000 12 H 2.495461 0.000000 13 H 4.766866 2.448816 0.000000 14 H 5.926150 5.602160 5.102801 0.000000 15 H 5.557424 3.723267 1.799357 3.729642 0.000000 16 H 5.987304 4.906521 3.729689 1.799361 2.115662 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620712 -0.743760 -0.007073 2 6 0 -0.620714 0.743751 0.007286 3 6 0 0.687914 1.413963 -0.090361 4 6 0 1.846067 0.726736 -0.060790 5 6 0 1.846083 -0.726709 0.060720 6 6 0 0.687943 -1.413957 0.090372 7 6 0 -1.745698 -1.468638 -0.118994 8 6 0 -1.745694 1.468615 0.119161 9 1 0 0.670298 2.499893 -0.179100 10 1 0 2.813332 1.222503 -0.124236 11 1 0 2.813362 -1.222463 0.124062 12 1 0 0.670356 -2.499892 0.179054 13 1 0 -1.758415 -2.548123 -0.129890 14 1 0 -1.758512 2.548107 0.128999 15 1 0 -2.730735 -1.036354 -0.212544 16 1 0 -2.730822 1.036330 0.211730 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2106672 2.3564460 1.3652238 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6843736973 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872992771562E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-08 -V/T= 1.0035 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 0.000230220 0.000233478 -0.000058341 2 6 -0.000245450 0.000246646 0.000040880 3 6 -0.000305420 0.000271203 0.000052032 4 6 0.000229387 -0.000185434 -0.000036218 5 6 -0.000229913 -0.000186947 0.000037694 6 6 0.000303854 0.000267281 -0.000069171 7 6 -0.000318876 -0.000317960 0.000130234 8 6 0.000348633 -0.000350398 0.000018534 9 1 0.000051894 0.000040017 -0.000029437 10 1 -0.000012263 -0.000069213 0.000007871 11 1 0.000012174 -0.000069393 -0.000006680 12 1 -0.000051982 0.000039794 0.000027914 13 1 0.000004810 0.000054225 -0.000022015 14 1 -0.000010115 0.000058057 -0.000033843 15 1 0.000090095 -0.000017459 -0.000064209 16 1 -0.000097047 -0.000013897 0.000004755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350398 RMS 0.000162288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385235 RMS 0.000091639 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -4.68D-06 DEPred=-5.09D-06 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 2.4000D+00 3.5906D-02 Trust test= 9.19D-01 RLast= 1.20D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.01234 0.01316 0.01327 0.01459 0.01484 Eigenvalues --- 0.01559 0.01678 0.01779 0.01796 0.02089 Eigenvalues --- 0.02156 0.02459 0.04390 0.11283 0.15299 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.16402 0.19801 0.21998 0.24354 0.24998 Eigenvalues --- 0.27175 0.33654 0.33670 0.33804 0.33820 Eigenvalues --- 0.36075 0.36491 0.37230 0.37230 0.37272 Eigenvalues --- 0.37388 0.37420 0.43020 0.43456 0.51107 Eigenvalues --- 0.60122 0.91679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-9.07552481D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92513 0.07487 Iteration 1 RMS(Cart)= 0.00125011 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81112 -0.00004 0.00001 -0.00004 -0.00003 2.81109 R2 2.78453 0.00003 0.00010 -0.00035 -0.00025 2.78428 R3 2.53785 0.00036 0.00004 0.00048 0.00053 2.53837 R4 2.78453 0.00003 0.00010 -0.00034 -0.00024 2.78429 R5 2.53781 0.00039 0.00005 0.00053 0.00058 2.53839 R6 2.54551 -0.00033 -0.00012 -0.00035 -0.00047 2.54503 R7 2.05922 0.00005 -0.00002 0.00018 0.00016 2.05938 R8 2.75620 0.00000 0.00003 -0.00013 -0.00010 2.75609 R9 2.05747 -0.00007 -0.00001 -0.00015 -0.00016 2.05731 R10 2.54551 -0.00033 -0.00012 -0.00036 -0.00048 2.54503 R11 2.05747 -0.00007 -0.00001 -0.00016 -0.00016 2.05731 R12 2.05922 0.00005 -0.00002 0.00018 0.00016 2.05938 R13 2.04018 -0.00001 0.00004 -0.00018 -0.00014 2.04003 R14 2.04048 0.00005 -0.00003 0.00019 0.00016 2.04065 R15 2.04017 -0.00001 0.00004 -0.00018 -0.00014 2.04003 R16 2.04048 0.00005 -0.00003 0.00019 0.00017 2.04065 A1 2.04224 -0.00007 0.00001 -0.00019 -0.00018 2.04206 A2 2.14187 0.00005 -0.00002 0.00038 0.00036 2.14223 A3 2.09899 0.00001 0.00002 -0.00019 -0.00017 2.09882 A4 2.04225 -0.00007 0.00001 -0.00020 -0.00020 2.04205 A5 2.14187 0.00006 -0.00002 0.00038 0.00036 2.14223 A6 2.09899 0.00002 0.00002 -0.00019 -0.00017 2.09882 A7 2.12948 0.00008 -0.00007 0.00058 0.00051 2.13000 A8 2.03120 0.00000 0.00007 -0.00018 -0.00011 2.03109 A9 2.12246 -0.00008 0.00000 -0.00040 -0.00040 2.12206 A10 2.10627 -0.00001 0.00006 -0.00025 -0.00020 2.10607 A11 2.12969 -0.00002 -0.00005 0.00006 0.00001 2.12970 A12 2.04723 0.00002 -0.00001 0.00020 0.00019 2.04742 A13 2.10627 -0.00001 0.00005 -0.00026 -0.00020 2.10607 A14 2.04722 0.00002 -0.00001 0.00020 0.00019 2.04742 A15 2.12969 -0.00002 -0.00005 0.00006 0.00001 2.12970 A16 2.12949 0.00008 -0.00007 0.00058 0.00051 2.12999 A17 2.03120 0.00000 0.00007 -0.00018 -0.00011 2.03109 A18 2.12246 -0.00008 0.00000 -0.00040 -0.00040 2.12206 A19 2.15364 -0.00002 0.00008 -0.00045 -0.00037 2.15327 A20 2.15954 -0.00008 0.00011 -0.00083 -0.00072 2.15882 A21 1.96999 0.00010 -0.00020 0.00130 0.00110 1.97109 A22 2.15364 -0.00002 0.00008 -0.00045 -0.00037 2.15327 A23 2.15954 -0.00008 0.00011 -0.00084 -0.00072 2.15882 A24 1.97000 0.00009 -0.00020 0.00128 0.00108 1.97108 D1 0.15863 -0.00002 0.00012 -0.00193 -0.00181 0.15682 D2 -2.96940 -0.00002 0.00008 -0.00133 -0.00125 -2.97066 D3 -2.96921 -0.00003 0.00005 -0.00184 -0.00178 -2.97099 D4 0.18595 -0.00003 0.00001 -0.00124 -0.00123 0.18472 D5 -0.11216 0.00000 -0.00005 0.00107 0.00101 -0.11115 D6 3.03873 0.00001 -0.00017 0.00148 0.00131 3.04004 D7 3.01603 0.00001 0.00001 0.00098 0.00099 3.01702 D8 -0.11626 0.00002 -0.00011 0.00140 0.00129 -0.11497 D9 -3.14081 0.00002 -0.00008 0.00104 0.00096 -3.13985 D10 0.00649 -0.00004 -0.00027 -0.00191 -0.00218 0.00430 D11 0.01498 0.00001 -0.00015 0.00114 0.00099 0.01596 D12 -3.12091 -0.00005 -0.00034 -0.00182 -0.00216 -3.12307 D13 -0.11225 0.00001 -0.00004 0.00129 0.00124 -0.11100 D14 3.03867 0.00002 -0.00016 0.00165 0.00148 3.04015 D15 3.01614 0.00000 0.00000 0.00071 0.00070 3.01684 D16 -0.11614 0.00002 -0.00012 0.00107 0.00094 -0.11519 D17 -3.13963 -0.00004 -0.00021 -0.00214 -0.00235 3.14121 D18 0.00544 0.00000 -0.00016 0.00092 0.00076 0.00620 D19 0.01595 -0.00003 -0.00025 -0.00152 -0.00177 0.01418 D20 -3.12217 0.00001 -0.00020 0.00154 0.00134 -3.12083 D21 0.00806 0.00000 -0.00009 0.00023 0.00014 0.00820 D22 -3.13214 0.00000 0.00000 -0.00047 -0.00047 -3.13261 D23 3.13985 -0.00001 0.00004 -0.00015 -0.00011 3.13974 D24 -0.00035 -0.00001 0.00013 -0.00085 -0.00072 -0.00107 D25 0.04790 -0.00001 0.00016 -0.00115 -0.00099 0.04692 D26 -3.09505 0.00000 0.00007 -0.00038 -0.00031 -3.09536 D27 -3.09501 0.00000 0.00007 -0.00048 -0.00041 -3.09542 D28 0.04522 0.00000 -0.00001 0.00029 0.00027 0.04549 D29 0.00797 0.00001 -0.00008 0.00046 0.00037 0.00835 D30 3.13979 0.00000 0.00004 0.00002 0.00006 3.13985 D31 -3.13219 0.00000 0.00001 -0.00035 -0.00034 -3.13253 D32 -0.00038 -0.00001 0.00013 -0.00078 -0.00065 -0.00103 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.005125 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-9.876090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181260 -0.725553 0.092197 2 6 0 -1.705076 -0.725564 -0.091469 3 6 0 -1.028584 0.583190 -0.072158 4 6 0 -1.714326 1.741271 -0.023105 5 6 0 -3.172044 1.741266 0.023471 6 6 0 -3.857773 0.583183 0.072608 7 6 0 -3.889329 -1.850584 0.285232 8 6 0 -0.997036 -1.850600 -0.284641 9 1 0 0.060430 0.565812 -0.109083 10 1 0 -1.214421 2.708371 -0.017132 11 1 0 -3.671961 2.708359 0.017366 12 1 0 -4.946791 0.565793 0.109431 13 1 0 -4.960598 -1.862597 0.418047 14 1 0 0.074000 -1.862449 -0.419353 15 1 0 -3.449135 -2.835800 0.326273 16 1 0 -1.437466 -2.835635 -0.327481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487565 0.000000 3 C 2.524645 1.473381 0.000000 4 C 2.872352 2.467799 1.346774 0.000000 5 C 2.467793 2.872361 2.438176 1.458461 0.000000 6 C 1.473379 2.524648 2.832890 2.438174 1.346772 7 C 1.343250 2.485666 3.772909 4.210359 3.672112 8 C 2.485674 1.343259 2.443252 3.672117 4.210356 9 H 3.495238 2.187458 1.089778 2.130458 3.442114 10 H 3.958818 3.469608 2.134000 1.088680 2.183856 11 H 3.469602 3.958827 3.392904 2.183857 1.088680 12 H 2.187457 3.495236 3.922450 3.442113 2.130459 13 H 2.136608 3.485811 4.656491 4.870397 4.042580 14 H 3.485818 2.136615 2.705067 4.042514 4.870283 15 H 2.140022 2.769359 4.208005 4.907260 4.595433 16 H 2.769367 2.140027 3.452642 4.595363 4.907132 6 7 8 9 10 6 C 0.000000 7 C 2.443241 0.000000 8 C 3.772897 2.947900 0.000000 9 H 3.922452 4.647047 2.643502 0.000000 10 H 3.392903 5.294396 4.571984 2.494846 0.000000 11 H 2.133999 4.571976 5.294388 4.305489 2.457782 12 H 1.089778 2.643484 4.647022 5.011986 4.305490 13 H 2.705068 1.079539 4.025387 5.602300 5.925958 14 H 4.656391 4.025488 1.079539 2.448041 4.765942 15 H 3.452648 1.079863 2.712310 4.906888 5.987462 16 H 4.207882 2.712447 1.079864 3.723067 5.557163 11 12 13 14 15 11 H 0.000000 12 H 2.494847 0.000000 13 H 4.766002 2.447961 0.000000 14 H 5.925811 5.602169 5.103765 0.000000 15 H 5.557228 3.723013 1.800019 3.730396 0.000000 16 H 5.987300 4.906726 3.730292 1.800017 2.115232 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620780 -0.743731 -0.007143 2 6 0 -0.620747 0.743769 0.006767 3 6 0 0.688029 1.413592 -0.089624 4 6 0 1.846089 0.726700 -0.060024 5 6 0 1.846037 -0.726802 0.060150 6 6 0 0.687933 -1.413623 0.089600 7 6 0 -1.745830 -1.469177 -0.118099 8 6 0 -1.745766 1.469269 0.117797 9 1 0 0.670687 2.499700 -0.177288 10 1 0 2.813205 1.222625 -0.123011 11 1 0 2.813114 -1.222782 0.123325 12 1 0 0.670507 -2.499722 0.177365 13 1 0 -1.757875 -2.548605 -0.127725 14 1 0 -1.757582 2.548682 0.129335 15 1 0 -2.731031 -1.036520 -0.209162 16 1 0 -2.730815 1.036640 0.210619 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2104872 2.3565563 1.3651115 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6854940692 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000000 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872984552272E-01 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 1.0035 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 0.000144271 -0.000077566 0.000059420 2 6 -0.000133977 -0.000081772 -0.000021762 3 6 0.000007617 0.000071790 0.000026662 4 6 0.000098891 0.000037351 0.000036011 5 6 -0.000098450 0.000038898 -0.000038559 6 6 -0.000004148 0.000075000 0.000003077 7 6 -0.000038433 -0.000071518 -0.000153305 8 6 -0.000001718 -0.000036173 -0.000119503 9 1 0.000048709 0.000020126 -0.000016229 10 1 -0.000002408 -0.000013013 -0.000012611 11 1 0.000002544 -0.000012842 0.000010574 12 1 -0.000048286 0.000020237 0.000019198 13 1 0.000003585 0.000008747 0.000048783 14 1 0.000008285 -0.000000303 0.000051715 15 1 0.000023612 0.000015131 0.000032736 16 1 -0.000010094 0.000005909 0.000073792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153305 RMS 0.000057249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132522 RMS 0.000035694 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -8.22D-07 DEPred=-9.88D-07 R= 8.32D-01 Trust test= 8.32D-01 RLast= 7.19D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.01028 0.01306 0.01327 0.01427 0.01463 Eigenvalues --- 0.01680 0.01773 0.01796 0.02059 0.02089 Eigenvalues --- 0.02405 0.02596 0.04433 0.10146 0.15213 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16058 Eigenvalues --- 0.16443 0.19461 0.21998 0.24357 0.24998 Eigenvalues --- 0.27270 0.33337 0.33654 0.33803 0.33805 Eigenvalues --- 0.36445 0.36578 0.37230 0.37230 0.37274 Eigenvalues --- 0.37388 0.37888 0.43109 0.43456 0.51840 Eigenvalues --- 0.62524 0.89385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.33981571D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87449 0.17670 -0.05119 Iteration 1 RMS(Cart)= 0.00139482 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81109 -0.00008 0.00000 -0.00007 -0.00007 2.81102 R2 2.78428 0.00013 -0.00003 0.00002 -0.00001 2.78427 R3 2.53837 0.00004 -0.00010 0.00040 0.00031 2.53868 R4 2.78429 0.00013 -0.00004 0.00002 -0.00001 2.78427 R5 2.53839 0.00002 -0.00011 0.00041 0.00030 2.53869 R6 2.54503 0.00002 0.00014 -0.00030 -0.00016 2.54487 R7 2.05938 0.00005 -0.00001 0.00022 0.00021 2.05960 R8 2.75609 0.00009 -0.00001 0.00003 0.00002 2.75611 R9 2.05731 -0.00001 0.00003 -0.00015 -0.00012 2.05719 R10 2.54503 0.00002 0.00014 -0.00030 -0.00016 2.54487 R11 2.05731 -0.00001 0.00003 -0.00015 -0.00012 2.05719 R12 2.05938 0.00005 -0.00001 0.00022 0.00021 2.05960 R13 2.04003 0.00000 -0.00001 -0.00011 -0.00012 2.03991 R14 2.04065 0.00000 0.00000 0.00010 0.00010 2.04074 R15 2.04003 0.00000 -0.00001 -0.00011 -0.00012 2.03991 R16 2.04065 0.00000 0.00000 0.00010 0.00009 2.04074 A1 2.04206 0.00000 0.00002 -0.00013 -0.00011 2.04194 A2 2.14223 -0.00005 -0.00003 0.00029 0.00026 2.14249 A3 2.09882 0.00004 0.00001 -0.00016 -0.00015 2.09867 A4 2.04205 0.00001 0.00002 -0.00013 -0.00011 2.04194 A5 2.14223 -0.00005 -0.00003 0.00029 0.00026 2.14249 A6 2.09882 0.00004 0.00001 -0.00016 -0.00015 2.09868 A7 2.13000 0.00000 -0.00002 0.00040 0.00038 2.13038 A8 2.03109 0.00002 -0.00004 -0.00001 -0.00005 2.03104 A9 2.12206 -0.00002 0.00005 -0.00038 -0.00033 2.12173 A10 2.10607 -0.00001 -0.00001 -0.00016 -0.00017 2.10590 A11 2.12970 0.00000 0.00003 0.00001 0.00004 2.12974 A12 2.04742 0.00001 -0.00002 0.00015 0.00013 2.04755 A13 2.10607 -0.00001 -0.00001 -0.00016 -0.00017 2.10590 A14 2.04742 0.00001 -0.00002 0.00015 0.00013 2.04755 A15 2.12970 0.00000 0.00003 0.00001 0.00004 2.12974 A16 2.12999 0.00000 -0.00001 0.00040 0.00039 2.13038 A17 2.03109 0.00002 -0.00004 -0.00002 -0.00005 2.03104 A18 2.12206 -0.00002 0.00005 -0.00039 -0.00034 2.12172 A19 2.15327 0.00001 -0.00001 -0.00027 -0.00029 2.15299 A20 2.15882 -0.00003 0.00001 -0.00058 -0.00057 2.15825 A21 1.97109 0.00002 0.00000 0.00085 0.00085 1.97194 A22 2.15327 0.00001 -0.00001 -0.00027 -0.00028 2.15299 A23 2.15882 -0.00003 0.00001 -0.00057 -0.00056 2.15825 A24 1.97108 0.00002 0.00000 0.00085 0.00085 1.97194 D1 0.15682 -0.00001 0.00015 -0.00174 -0.00159 0.15523 D2 -2.97066 -0.00003 0.00011 -0.00222 -0.00211 -2.97277 D3 -2.97099 -0.00001 0.00019 -0.00167 -0.00149 -2.97248 D4 0.18472 -0.00004 0.00015 -0.00215 -0.00201 0.18271 D5 -0.11115 0.00001 -0.00009 0.00131 0.00122 -0.10993 D6 3.04004 0.00001 -0.00005 0.00142 0.00137 3.04141 D7 3.01702 0.00001 -0.00013 0.00125 0.00112 3.01815 D8 -0.11497 0.00001 -0.00009 0.00136 0.00127 -0.11370 D9 -3.13985 -0.00004 -0.00006 -0.00208 -0.00214 3.14120 D10 0.00430 0.00003 0.00046 0.00104 0.00150 0.00581 D11 0.01596 -0.00005 -0.00002 -0.00201 -0.00203 0.01393 D12 -3.12307 0.00003 0.00050 0.00111 0.00161 -3.12146 D13 -0.11100 0.00000 -0.00013 0.00108 0.00096 -0.11005 D14 3.04015 0.00000 -0.00007 0.00124 0.00117 3.04132 D15 3.01684 0.00002 -0.00009 0.00155 0.00147 3.01831 D16 -0.11519 0.00002 -0.00003 0.00171 0.00168 -0.11351 D17 3.14121 0.00006 0.00044 0.00141 0.00184 -3.14013 D18 0.00620 -0.00005 0.00001 -0.00205 -0.00204 0.00416 D19 0.01418 0.00003 0.00040 0.00091 0.00130 0.01549 D20 -3.12083 -0.00007 -0.00003 -0.00255 -0.00258 -3.12341 D21 0.00820 0.00000 0.00005 0.00005 0.00010 0.00830 D22 -3.13261 0.00000 0.00006 -0.00007 -0.00001 -3.13262 D23 3.13974 0.00000 -0.00001 -0.00012 -0.00012 3.13961 D24 -0.00107 0.00000 0.00000 -0.00023 -0.00023 -0.00130 D25 0.04692 0.00000 0.00002 -0.00054 -0.00052 0.04639 D26 -3.09536 -0.00001 -0.00001 -0.00053 -0.00054 -3.09590 D27 -3.09542 0.00000 0.00000 -0.00042 -0.00042 -3.09584 D28 0.04549 -0.00001 -0.00002 -0.00042 -0.00044 0.04505 D29 0.00835 -0.00001 0.00001 -0.00018 -0.00017 0.00817 D30 3.13985 -0.00001 -0.00004 -0.00030 -0.00034 3.13951 D31 -3.13253 0.00000 0.00004 -0.00019 -0.00015 -3.13268 D32 -0.00103 0.00000 -0.00001 -0.00030 -0.00031 -0.00134 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005743 0.001800 NO RMS Displacement 0.001395 0.001200 NO Predicted change in Energy=-5.649996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181340 -0.725716 0.091344 2 6 0 -1.705175 -0.725694 -0.092154 3 6 0 -1.028917 0.583179 -0.073234 4 6 0 -1.714356 1.741314 -0.023596 5 6 0 -3.172046 1.741332 0.024174 6 6 0 -3.857534 0.583201 0.073232 7 6 0 -3.889938 -1.850826 0.283104 8 6 0 -0.996586 -1.850755 -0.284286 9 1 0 0.060178 0.565960 -0.111167 10 1 0 -1.214326 2.708281 -0.017918 11 1 0 -3.672032 2.708324 0.019034 12 1 0 -4.946626 0.566013 0.111249 13 1 0 -4.960936 -1.862097 0.417632 14 1 0 0.074617 -1.862154 -0.417167 15 1 0 -3.449375 -2.835921 0.324397 16 1 0 -1.436978 -2.835975 -0.324442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487527 0.000000 3 C 2.524523 1.473374 0.000000 4 C 2.872541 2.467977 1.346687 0.000000 5 C 2.467979 2.872535 2.437992 1.458473 0.000000 6 C 1.473373 2.524521 2.832406 2.437994 1.346688 7 C 1.343412 2.485946 3.773168 4.210783 3.672331 8 C 2.485953 1.343419 2.443281 3.672344 4.210803 9 H 3.495265 2.187510 1.089891 2.130280 3.441959 10 H 3.958966 3.469673 2.133892 1.088617 2.183902 11 H 3.469674 3.958961 3.392759 2.183901 1.088617 12 H 2.187508 3.495266 3.922087 3.441960 2.130280 13 H 2.136537 3.485868 4.656296 4.870271 4.042232 14 H 3.485876 2.136547 2.704760 4.042313 4.870391 15 H 2.139889 2.769261 4.207965 4.907390 4.595465 16 H 2.769272 2.139900 3.452568 4.595543 4.907517 6 7 8 9 10 6 C 0.000000 7 C 2.443273 0.000000 8 C 3.773193 2.948461 0.000000 9 H 3.922087 4.647550 2.643337 0.000000 10 H 3.392760 5.294806 4.571999 2.494513 0.000000 11 H 2.133892 4.571987 5.294830 4.305353 2.457984 12 H 1.089891 2.643338 4.647584 5.011741 4.305352 13 H 2.704735 1.079473 4.026027 5.602381 5.925803 14 H 4.656400 4.025942 1.079474 2.447362 4.765464 15 H 3.452546 1.079914 2.712420 4.907084 5.987554 16 H 4.208087 2.712313 1.079914 3.722918 5.557184 11 12 13 14 15 11 H 0.000000 12 H 2.494512 0.000000 13 H 4.765386 2.447405 0.000000 14 H 5.925953 5.602508 5.104282 0.000000 15 H 5.557111 3.722949 1.800513 3.730504 0.000000 16 H 5.987712 4.907237 3.730602 1.800513 2.114410 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620836 -0.743755 -0.006725 2 6 0 -0.620882 0.743708 0.007052 3 6 0 0.687980 1.413442 -0.088694 4 6 0 1.846139 0.726868 -0.059532 5 6 0 1.846198 -0.726745 0.059423 6 6 0 0.688091 -1.413403 0.088717 7 6 0 -1.745894 -1.469660 -0.116555 8 6 0 -1.745996 1.469550 0.116817 9 1 0 0.670731 2.499746 -0.175345 10 1 0 2.813097 1.223023 -0.122070 11 1 0 2.813200 -1.222834 0.121795 12 1 0 0.670934 -2.499715 0.175277 13 1 0 -1.757115 -2.549015 -0.127939 14 1 0 -1.757443 2.548919 0.126536 15 1 0 -2.730990 -1.036734 -0.208063 16 1 0 -2.731214 1.036578 0.206795 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2104251 2.3564669 1.3649409 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6838528900 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000000 -0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872982463210E-01 A.U. after 9 cycles NFock= 8 Conv=0.35D-08 -V/T= 1.0035 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 0.000051101 -0.000183782 0.000034826 2 6 -0.000048219 -0.000193038 -0.000070948 3 6 0.000158466 -0.000005573 -0.000037286 4 6 0.000013069 0.000083973 0.000044601 5 6 -0.000013302 0.000083418 -0.000042417 6 6 -0.000161929 -0.000005534 0.000011732 7 6 0.000190739 0.000118397 0.000058903 8 6 -0.000165337 0.000103737 0.000181385 9 1 0.000010876 0.000003100 -0.000006815 10 1 0.000004613 0.000017423 -0.000011049 11 1 -0.000004671 0.000017331 0.000012754 12 1 -0.000011492 0.000003235 0.000004057 13 1 -0.000022555 -0.000042819 -0.000041805 14 1 0.000010715 -0.000033872 -0.000045431 15 1 -0.000047212 0.000012221 -0.000053778 16 1 0.000035138 0.000021782 -0.000038729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193038 RMS 0.000078438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153678 RMS 0.000052625 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -2.09D-07 DEPred=-5.65D-07 R= 3.70D-01 Trust test= 3.70D-01 RLast= 7.81D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00679 0.01305 0.01327 0.01442 0.01463 Eigenvalues --- 0.01696 0.01775 0.01796 0.02089 0.02241 Eigenvalues --- 0.02444 0.04062 0.04386 0.11055 0.15237 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16070 Eigenvalues --- 0.16370 0.19687 0.21998 0.24359 0.24998 Eigenvalues --- 0.27290 0.33182 0.33654 0.33797 0.33804 Eigenvalues --- 0.36456 0.36766 0.37230 0.37230 0.37274 Eigenvalues --- 0.37388 0.38616 0.42372 0.43456 0.48133 Eigenvalues --- 0.67578 0.99475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.90898391D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62160 0.40372 -0.02324 -0.00208 Iteration 1 RMS(Cart)= 0.00065451 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81102 -0.00009 0.00003 -0.00010 -0.00008 2.81094 R2 2.78427 0.00012 -0.00001 0.00022 0.00021 2.78448 R3 2.53868 -0.00014 -0.00010 0.00006 -0.00004 2.53864 R4 2.78427 0.00012 0.00000 0.00021 0.00021 2.78448 R5 2.53869 -0.00015 -0.00010 0.00004 -0.00006 2.53863 R6 2.54487 0.00014 0.00005 0.00010 0.00015 2.54502 R7 2.05960 0.00001 -0.00008 0.00015 0.00007 2.05967 R8 2.75611 0.00011 -0.00001 0.00012 0.00011 2.75622 R9 2.05719 0.00002 0.00004 -0.00003 0.00001 2.05719 R10 2.54487 0.00013 0.00005 0.00010 0.00015 2.54502 R11 2.05719 0.00002 0.00004 -0.00003 0.00001 2.05719 R12 2.05960 0.00001 -0.00008 0.00015 0.00007 2.05967 R13 2.03991 0.00002 0.00004 -0.00003 0.00002 2.03992 R14 2.04074 -0.00003 -0.00003 -0.00002 -0.00005 2.04070 R15 2.03991 0.00002 0.00004 -0.00003 0.00001 2.03992 R16 2.04074 -0.00003 -0.00003 -0.00002 -0.00005 2.04069 A1 2.04194 0.00005 0.00004 0.00002 0.00006 2.04200 A2 2.14249 -0.00011 -0.00009 0.00004 -0.00005 2.14244 A3 2.09867 0.00006 0.00005 -0.00006 -0.00001 2.09867 A4 2.04194 0.00005 0.00004 0.00002 0.00006 2.04200 A5 2.14249 -0.00010 -0.00009 0.00004 -0.00005 2.14244 A6 2.09868 0.00006 0.00005 -0.00006 -0.00001 2.09867 A7 2.13038 -0.00005 -0.00013 0.00008 -0.00005 2.13033 A8 2.03104 0.00003 0.00001 0.00005 0.00006 2.03110 A9 2.12173 0.00002 0.00012 -0.00013 -0.00001 2.12171 A10 2.10590 0.00000 0.00006 -0.00004 0.00002 2.10591 A11 2.12974 0.00000 -0.00001 0.00002 0.00001 2.12975 A12 2.04755 0.00000 -0.00005 0.00002 -0.00003 2.04752 A13 2.10590 0.00000 0.00006 -0.00004 0.00001 2.10591 A14 2.04755 0.00000 -0.00004 0.00002 -0.00002 2.04752 A15 2.12974 0.00000 -0.00001 0.00002 0.00001 2.12975 A16 2.13038 -0.00005 -0.00013 0.00008 -0.00005 2.13033 A17 2.03104 0.00003 0.00001 0.00005 0.00006 2.03110 A18 2.12172 0.00002 0.00012 -0.00013 -0.00001 2.12171 A19 2.15299 0.00003 0.00010 -0.00005 0.00005 2.15304 A20 2.15825 0.00001 0.00020 -0.00013 0.00007 2.15832 A21 1.97194 -0.00005 -0.00029 0.00018 -0.00011 1.97183 A22 2.15299 0.00003 0.00009 -0.00005 0.00005 2.15304 A23 2.15825 0.00001 0.00019 -0.00013 0.00006 2.15832 A24 1.97194 -0.00005 -0.00029 0.00018 -0.00011 1.97183 D1 0.15523 -0.00001 0.00055 -0.00101 -0.00046 0.15477 D2 -2.97277 -0.00001 0.00077 -0.00151 -0.00075 -2.97352 D3 -2.97248 -0.00003 0.00052 -0.00155 -0.00104 -2.97351 D4 0.18271 -0.00003 0.00073 -0.00205 -0.00132 0.18139 D5 -0.10993 0.00001 -0.00043 0.00076 0.00032 -0.10961 D6 3.04141 0.00000 -0.00048 0.00076 0.00028 3.04169 D7 3.01815 0.00003 -0.00040 0.00128 0.00088 3.01903 D8 -0.11370 0.00002 -0.00045 0.00128 0.00084 -0.11286 D9 3.14120 0.00005 0.00084 0.00036 0.00119 -3.14079 D10 0.00581 -0.00004 -0.00062 -0.00003 -0.00064 0.00516 D11 0.01393 0.00003 0.00080 -0.00020 0.00060 0.01453 D12 -3.12146 -0.00006 -0.00065 -0.00058 -0.00124 -3.12270 D13 -0.11005 0.00001 -0.00033 0.00077 0.00044 -0.10961 D14 3.04132 0.00001 -0.00040 0.00077 0.00037 3.04169 D15 3.01831 0.00002 -0.00054 0.00126 0.00072 3.01903 D16 -0.11351 0.00001 -0.00061 0.00126 0.00065 -0.11286 D17 -3.14013 -0.00003 -0.00075 0.00012 -0.00063 -3.14076 D18 0.00416 0.00003 0.00079 0.00018 0.00098 0.00514 D19 0.01549 -0.00004 -0.00053 -0.00040 -0.00093 0.01456 D20 -3.12341 0.00003 0.00101 -0.00033 0.00068 -3.12273 D21 0.00830 -0.00001 -0.00003 -0.00021 -0.00024 0.00806 D22 -3.13262 0.00000 -0.00001 0.00007 0.00006 -3.13256 D23 3.13961 0.00000 0.00004 -0.00021 -0.00017 3.13945 D24 -0.00130 0.00001 0.00007 0.00007 0.00013 -0.00117 D25 0.04639 0.00000 0.00017 -0.00011 0.00006 0.04646 D26 -3.09590 0.00000 0.00020 -0.00036 -0.00016 -3.09607 D27 -3.09584 -0.00001 0.00015 -0.00037 -0.00022 -3.09607 D28 0.04505 -0.00001 0.00018 -0.00063 -0.00045 0.04460 D29 0.00817 0.00000 0.00008 -0.00020 -0.00012 0.00806 D30 3.13951 0.00000 0.00013 -0.00020 -0.00007 3.13945 D31 -3.13268 0.00000 0.00005 0.00007 0.00012 -3.13256 D32 -0.00134 0.00001 0.00010 0.00007 0.00017 -0.00117 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.002648 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-3.161437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181268 -0.725722 0.091774 2 6 0 -1.705164 -0.725714 -0.091880 3 6 0 -1.028831 0.583253 -0.073593 4 6 0 -1.714326 1.741446 -0.023863 5 6 0 -3.172058 1.741454 0.024344 6 6 0 -3.857575 0.583264 0.073799 7 6 0 -3.889876 -1.850902 0.282920 8 6 0 -0.996579 -1.850860 -0.283288 9 1 0 0.060284 0.566076 -0.112006 10 1 0 -1.214336 2.708440 -0.018705 11 1 0 -3.672028 2.708460 0.019415 12 1 0 -4.946691 0.566099 0.112208 13 1 0 -4.960999 -1.862367 0.416504 14 1 0 0.074547 -1.862316 -0.416849 15 1 0 -3.449492 -2.836101 0.322995 16 1 0 -1.436979 -2.836043 -0.323573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487485 0.000000 3 C 2.524628 1.473485 0.000000 4 C 2.872666 2.468114 1.346768 0.000000 5 C 2.468115 2.872665 2.438123 1.458529 0.000000 6 C 1.473485 2.524628 2.832582 2.438123 1.346769 7 C 1.343389 2.485858 3.773300 4.210950 3.672486 8 C 2.485855 1.343385 2.443342 3.672482 4.210947 9 H 3.495416 2.187678 1.089928 2.130376 3.442113 10 H 3.959103 3.469824 2.133973 1.088620 2.183939 11 H 3.469825 3.959103 3.392881 2.183939 1.088620 12 H 2.187678 3.495416 3.922301 3.442113 2.130376 13 H 2.136551 3.485813 4.656522 4.870552 4.042478 14 H 3.485811 2.136549 2.704825 4.042475 4.870550 15 H 2.139885 2.769212 4.208190 4.907652 4.595669 16 H 2.769208 2.139882 3.452632 4.595667 4.907650 6 7 8 9 10 6 C 0.000000 7 C 2.443346 0.000000 8 C 3.773297 2.948180 0.000000 9 H 3.922301 4.647744 2.643460 0.000000 10 H 3.392882 5.295007 4.572159 2.494611 0.000000 11 H 2.133974 4.572163 5.295003 4.305489 2.457988 12 H 1.089928 2.643463 4.647741 5.011993 4.305489 13 H 2.704829 1.079481 4.025726 5.602673 5.926142 14 H 4.656520 4.025725 1.079481 2.447494 4.765664 15 H 3.452635 1.079889 2.712022 4.907399 5.987872 16 H 4.208189 2.712018 1.079889 3.723033 5.557320 11 12 13 14 15 11 H 0.000000 12 H 2.494611 0.000000 13 H 4.765667 2.447498 0.000000 14 H 5.926141 5.602672 5.104038 0.000000 15 H 5.557323 3.723037 1.800433 3.730211 0.000000 16 H 5.987871 4.907398 3.730211 1.800432 2.113825 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620890 -0.743709 -0.006972 2 6 0 -0.620887 0.743711 0.006977 3 6 0 0.688090 1.413538 -0.088243 4 6 0 1.846280 0.726850 -0.059259 5 6 0 1.846278 -0.726856 0.059257 6 6 0 0.688086 -1.413540 0.088244 7 6 0 -1.746056 -1.469508 -0.116110 8 6 0 -1.746048 1.469512 0.116113 9 1 0 0.670921 2.499919 -0.174411 10 1 0 2.813281 1.222985 -0.121345 11 1 0 2.813278 -1.222993 0.121341 12 1 0 0.670914 -2.499921 0.174411 13 1 0 -1.757517 -2.548878 -0.126548 14 1 0 -1.757508 2.548882 0.126526 15 1 0 -2.731245 -1.036579 -0.206311 16 1 0 -2.731241 1.036587 0.206293 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2105257 2.3562657 1.3648327 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6808329049 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872978241595E-01 A.U. after 8 cycles NFock= 7 Conv=0.81D-08 -V/T= 1.0035 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 0.000000697 -0.000089375 0.000009594 2 6 -0.000003285 -0.000086447 -0.000009555 3 6 0.000075469 0.000025992 -0.000026478 4 6 0.000015943 -0.000014146 0.000013080 5 6 -0.000015973 -0.000014281 -0.000013075 6 6 -0.000075442 0.000025438 0.000026191 7 6 0.000137818 0.000098070 -0.000052899 8 6 -0.000135200 0.000094150 0.000055922 9 1 -0.000019557 -0.000001912 -0.000003381 10 1 0.000003426 0.000008149 -0.000003687 11 1 -0.000003425 0.000008121 0.000003721 12 1 0.000019594 -0.000001959 0.000003352 13 1 -0.000014774 -0.000031523 0.000005978 14 1 0.000014886 -0.000031530 -0.000007365 15 1 -0.000030409 0.000005725 -0.000005540 16 1 0.000030232 0.000005529 0.000004141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137818 RMS 0.000045216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116860 RMS 0.000030847 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -4.22D-07 DEPred=-3.16D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.69D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00384 0.01303 0.01327 0.01450 0.01463 Eigenvalues --- 0.01674 0.01775 0.01796 0.02089 0.02273 Eigenvalues --- 0.02508 0.04367 0.04647 0.11890 0.15357 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16057 Eigenvalues --- 0.16296 0.20138 0.21998 0.24360 0.24998 Eigenvalues --- 0.27529 0.33578 0.33654 0.33804 0.33996 Eigenvalues --- 0.36431 0.36694 0.37230 0.37230 0.37278 Eigenvalues --- 0.37388 0.38746 0.40890 0.43456 0.46713 Eigenvalues --- 0.68500 0.96167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.28616382D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97405 -0.69960 -0.28246 -0.01953 0.02754 Iteration 1 RMS(Cart)= 0.00284981 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81094 -0.00007 -0.00009 -0.00006 -0.00015 2.81079 R2 2.78448 0.00003 0.00024 0.00000 0.00024 2.78472 R3 2.53864 -0.00012 0.00005 -0.00001 0.00004 2.53868 R4 2.78448 0.00003 0.00024 0.00000 0.00024 2.78472 R5 2.53863 -0.00011 0.00003 0.00003 0.00006 2.53869 R6 2.54502 0.00001 0.00007 -0.00001 0.00005 2.54508 R7 2.05967 -0.00002 0.00012 -0.00001 0.00011 2.05978 R8 2.75622 0.00005 0.00012 0.00001 0.00013 2.75636 R9 2.05719 0.00001 -0.00003 -0.00001 -0.00004 2.05716 R10 2.54502 0.00001 0.00007 -0.00001 0.00005 2.54508 R11 2.05719 0.00001 -0.00003 -0.00001 -0.00004 2.05716 R12 2.05967 -0.00002 0.00012 -0.00001 0.00011 2.05978 R13 2.03992 0.00002 0.00000 0.00000 -0.00001 2.03992 R14 2.04070 -0.00002 -0.00003 -0.00002 -0.00005 2.04064 R15 2.03992 0.00002 0.00000 0.00000 0.00000 2.03992 R16 2.04069 -0.00002 -0.00003 -0.00002 -0.00005 2.04064 A1 2.04200 0.00003 0.00003 0.00012 0.00015 2.04216 A2 2.14244 -0.00008 0.00001 -0.00003 -0.00002 2.14242 A3 2.09867 0.00005 -0.00004 -0.00009 -0.00013 2.09854 A4 2.04200 0.00003 0.00003 0.00012 0.00015 2.04215 A5 2.14244 -0.00008 0.00001 -0.00003 -0.00002 2.14242 A6 2.09867 0.00005 -0.00004 -0.00008 -0.00013 2.09854 A7 2.13033 -0.00004 0.00003 0.00003 0.00006 2.13039 A8 2.03110 0.00002 0.00007 0.00000 0.00007 2.03117 A9 2.12171 0.00002 -0.00010 -0.00002 -0.00012 2.12159 A10 2.10591 0.00001 -0.00001 0.00002 0.00001 2.10592 A11 2.12975 0.00000 0.00000 0.00000 0.00000 2.12975 A12 2.04752 -0.00001 0.00001 -0.00002 -0.00002 2.04751 A13 2.10591 0.00001 -0.00001 0.00002 0.00001 2.10592 A14 2.04752 -0.00001 0.00001 -0.00002 -0.00002 2.04751 A15 2.12975 0.00000 0.00000 0.00000 0.00000 2.12975 A16 2.13033 -0.00004 0.00003 0.00003 0.00006 2.13038 A17 2.03110 0.00002 0.00007 -0.00001 0.00007 2.03117 A18 2.12171 0.00002 -0.00010 -0.00002 -0.00012 2.12159 A19 2.15304 0.00003 0.00000 0.00001 0.00001 2.15305 A20 2.15832 0.00001 -0.00004 -0.00001 -0.00006 2.15826 A21 1.97183 -0.00004 0.00004 0.00001 0.00005 1.97188 A22 2.15304 0.00003 0.00000 0.00001 0.00001 2.15305 A23 2.15832 0.00001 -0.00005 -0.00001 -0.00006 2.15826 A24 1.97183 -0.00004 0.00004 0.00000 0.00004 1.97187 D1 0.15477 -0.00002 -0.00083 -0.00267 -0.00350 0.15127 D2 -2.97352 -0.00002 -0.00127 -0.00291 -0.00418 -2.97770 D3 -2.97351 -0.00002 -0.00138 -0.00290 -0.00429 -2.97780 D4 0.18139 -0.00003 -0.00183 -0.00314 -0.00496 0.17642 D5 -0.10961 0.00001 0.00062 0.00182 0.00244 -0.10716 D6 3.04169 0.00001 0.00057 0.00165 0.00222 3.04392 D7 3.01903 0.00002 0.00116 0.00205 0.00321 3.02223 D8 -0.11286 0.00001 0.00111 0.00188 0.00299 -0.10987 D9 -3.14079 0.00000 0.00054 -0.00006 0.00048 -3.14031 D10 0.00516 -0.00001 -0.00030 -0.00008 -0.00038 0.00478 D11 0.01453 0.00000 -0.00003 -0.00030 -0.00034 0.01420 D12 -3.12270 -0.00001 -0.00087 -0.00032 -0.00119 -3.12389 D13 -0.10961 0.00001 0.00067 0.00182 0.00249 -0.10712 D14 3.04169 0.00001 0.00061 0.00165 0.00226 3.04395 D15 3.01903 0.00002 0.00110 0.00205 0.00315 3.02218 D16 -0.11286 0.00001 0.00104 0.00188 0.00292 -0.10994 D17 -3.14076 0.00000 -0.00017 -0.00005 -0.00021 -3.14098 D18 0.00514 0.00000 0.00033 -0.00010 0.00023 0.00537 D19 0.01456 0.00000 -0.00063 -0.00029 -0.00092 0.01364 D20 -3.12273 -0.00001 -0.00013 -0.00034 -0.00047 -3.12320 D21 0.00806 0.00000 -0.00024 0.00007 -0.00017 0.00788 D22 -3.13256 0.00000 0.00006 -0.00026 -0.00020 -3.13276 D23 3.13945 0.00001 -0.00018 0.00025 0.00006 3.13951 D24 -0.00117 0.00000 0.00012 -0.00008 0.00004 -0.00114 D25 0.04646 -0.00001 -0.00002 -0.00108 -0.00110 0.04536 D26 -3.09607 0.00000 -0.00028 -0.00077 -0.00105 -3.09712 D27 -3.09607 0.00000 -0.00030 -0.00077 -0.00107 -3.09714 D28 0.04460 0.00000 -0.00057 -0.00046 -0.00102 0.04357 D29 0.00806 0.00000 -0.00020 0.00007 -0.00013 0.00793 D30 3.13945 0.00001 -0.00014 0.00025 0.00010 3.13955 D31 -3.13256 0.00000 0.00008 -0.00026 -0.00018 -3.13274 D32 -0.00117 0.00000 0.00013 -0.00008 0.00005 -0.00112 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.010375 0.001800 NO RMS Displacement 0.002850 0.001200 NO Predicted change in Energy=-3.170559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181223 -0.725702 0.091823 2 6 0 -1.705179 -0.725701 -0.091662 3 6 0 -1.028884 0.583458 -0.075699 4 6 0 -1.714338 1.741680 -0.025314 5 6 0 -3.172044 1.741683 0.025759 6 6 0 -3.857509 0.583462 0.075984 7 6 0 -3.890191 -1.851158 0.280143 8 6 0 -0.996231 -1.851143 -0.280205 9 1 0 0.060218 0.566432 -0.116181 10 1 0 -1.214386 2.708678 -0.021691 11 1 0 -3.671988 2.708686 0.022249 12 1 0 -4.946612 0.566438 0.116430 13 1 0 -4.961381 -1.862687 0.413161 14 1 0 0.074886 -1.862618 -0.413815 15 1 0 -3.450092 -2.836561 0.317505 16 1 0 -1.436415 -2.836481 -0.318285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487406 0.000000 3 C 2.524784 1.473611 0.000000 4 C 2.872881 2.468290 1.346797 0.000000 5 C 2.468287 2.872885 2.438220 1.458600 0.000000 6 C 1.473609 2.524785 2.832689 2.438219 1.346797 7 C 1.343410 2.485794 3.773733 4.211428 3.672731 8 C 2.485802 1.343419 2.443394 3.672740 4.211434 9 H 3.495686 2.187884 1.089987 2.130379 3.442221 10 H 3.959331 3.469976 2.133984 1.088601 2.183977 11 H 3.469974 3.959335 3.392961 2.183977 1.088601 12 H 2.187882 3.495686 3.922474 3.442220 2.130379 13 H 2.136575 3.485747 4.656946 4.871037 4.042683 14 H 3.485756 2.136584 2.704796 4.042675 4.871013 15 H 2.139847 2.769092 4.208728 4.908223 4.595949 16 H 2.769103 2.139856 3.452668 4.595936 4.908194 6 7 8 9 10 6 C 0.000000 7 C 2.443384 0.000000 8 C 3.773736 2.947710 0.000000 9 H 3.922474 4.648392 2.643418 0.000000 10 H 3.392961 5.295578 4.572351 2.494547 0.000000 11 H 2.133983 4.572341 5.295583 4.305552 2.457994 12 H 1.089987 2.643406 4.648390 5.012231 4.305552 13 H 2.704786 1.079478 4.025332 5.603327 5.926756 14 H 4.656924 4.025363 1.079479 2.447261 4.765788 15 H 3.452662 1.079862 2.711040 4.908230 5.988582 16 H 4.208700 2.711088 1.079863 3.722979 5.557523 11 12 13 14 15 11 H 0.000000 12 H 2.494548 0.000000 13 H 4.765795 2.447226 0.000000 14 H 5.926722 5.603295 5.103711 0.000000 15 H 5.557534 3.722956 1.800437 3.729459 0.000000 16 H 5.988542 4.908189 3.729433 1.800435 2.111664 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620906 -0.743668 -0.006986 2 6 0 -0.620904 0.743673 0.006868 3 6 0 0.688265 1.413727 -0.086046 4 6 0 1.846483 0.726999 -0.057780 5 6 0 1.846474 -0.727014 0.057819 6 6 0 0.688249 -1.413731 0.086038 7 6 0 -1.746353 -1.469492 -0.113275 8 6 0 -1.746354 1.469506 0.113181 9 1 0 0.671248 2.500334 -0.170108 10 1 0 2.813488 1.223270 -0.118344 11 1 0 2.813471 -1.223292 0.118442 12 1 0 0.671216 -2.500335 0.170133 13 1 0 -1.757882 -2.548864 -0.123191 14 1 0 -1.757828 2.548873 0.123692 15 1 0 -2.731747 -1.036530 -0.200702 16 1 0 -2.731701 1.036544 0.201154 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2108969 2.3560434 1.3645336 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6773660460 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872972334602E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0035 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 -0.000094328 -0.000013412 -0.000020966 2 6 0.000102335 -0.000020272 0.000031517 3 6 0.000027012 -0.000002865 -0.000035555 4 6 -0.000029688 -0.000071127 0.000015400 5 6 0.000029875 -0.000070475 -0.000016203 6 6 -0.000026060 -0.000000760 0.000044684 7 6 0.000126323 0.000125910 -0.000097768 8 6 -0.000142552 0.000142811 0.000013954 9 1 -0.000055684 -0.000015242 -0.000002442 10 1 0.000005234 0.000013130 -0.000002842 11 1 -0.000005202 0.000013228 0.000002214 12 1 0.000055747 -0.000015129 0.000003392 13 1 -0.000011979 -0.000030246 0.000024356 14 1 0.000015051 -0.000032318 0.000007025 15 1 -0.000026455 -0.000010667 0.000020204 16 1 0.000030370 -0.000012566 0.000013031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142811 RMS 0.000052678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138068 RMS 0.000034107 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -5.91D-07 DEPred=-3.17D-07 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.19D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00083 0.01298 0.01327 0.01451 0.01463 Eigenvalues --- 0.01693 0.01775 0.01796 0.02089 0.02284 Eigenvalues --- 0.02581 0.04394 0.04766 0.12219 0.15331 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16111 Eigenvalues --- 0.16484 0.20102 0.21998 0.24366 0.24999 Eigenvalues --- 0.27594 0.33654 0.33746 0.33804 0.34315 Eigenvalues --- 0.36486 0.36669 0.37230 0.37230 0.37346 Eigenvalues --- 0.37396 0.38920 0.43456 0.43543 0.53199 Eigenvalues --- 0.74809 1.14351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.57281894D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.07814 -3.66640 0.76486 -0.09679 -0.07981 Iteration 1 RMS(Cart)= 0.01283982 RMS(Int)= 0.00003841 Iteration 2 RMS(Cart)= 0.00006560 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81079 -0.00003 -0.00043 0.00006 -0.00038 2.81041 R2 2.78472 -0.00008 0.00058 -0.00018 0.00040 2.78511 R3 2.53868 -0.00013 0.00024 0.00004 0.00029 2.53897 R4 2.78472 -0.00008 0.00059 -0.00021 0.00038 2.78510 R5 2.53869 -0.00014 0.00033 -0.00016 0.00018 2.53887 R6 2.54508 -0.00005 0.00001 0.00003 0.00005 2.54512 R7 2.05978 -0.00006 0.00035 -0.00004 0.00032 2.06010 R8 2.75636 -0.00002 0.00035 -0.00011 0.00025 2.75660 R9 2.05716 0.00001 -0.00015 0.00003 -0.00012 2.05704 R10 2.54508 -0.00005 0.00001 0.00004 0.00005 2.54513 R11 2.05716 0.00001 -0.00015 0.00003 -0.00012 2.05704 R12 2.05978 -0.00006 0.00035 -0.00003 0.00032 2.06010 R13 2.03992 0.00002 -0.00006 -0.00003 -0.00009 2.03983 R14 2.04064 0.00000 -0.00010 0.00007 -0.00003 2.04061 R15 2.03992 0.00001 -0.00005 -0.00005 -0.00010 2.03982 R16 2.04064 0.00000 -0.00010 0.00006 -0.00004 2.04061 A1 2.04216 0.00002 0.00040 0.00017 0.00054 2.04270 A2 2.14242 -0.00005 0.00005 -0.00001 0.00006 2.14248 A3 2.09854 0.00003 -0.00043 -0.00016 -0.00058 2.09796 A4 2.04215 0.00002 0.00039 0.00020 0.00055 2.04271 A5 2.14242 -0.00005 0.00005 -0.00001 0.00006 2.14248 A6 2.09854 0.00003 -0.00042 -0.00018 -0.00059 2.09795 A7 2.13039 -0.00003 0.00031 0.00020 0.00048 2.13087 A8 2.03117 0.00000 0.00016 -0.00014 0.00003 2.03120 A9 2.12159 0.00003 -0.00046 -0.00005 -0.00050 2.12108 A10 2.10592 0.00001 -0.00001 -0.00002 -0.00004 2.10588 A11 2.12975 -0.00001 0.00001 0.00002 0.00004 2.12979 A12 2.04751 -0.00001 0.00001 0.00000 0.00001 2.04751 A13 2.10592 0.00001 -0.00001 -0.00002 -0.00004 2.10588 A14 2.04751 -0.00001 0.00001 0.00000 0.00001 2.04752 A15 2.12975 -0.00001 0.00001 0.00003 0.00004 2.12979 A16 2.13038 -0.00003 0.00031 0.00020 0.00048 2.13087 A17 2.03117 0.00000 0.00016 -0.00014 0.00003 2.03120 A18 2.12159 0.00003 -0.00046 -0.00006 -0.00051 2.12108 A19 2.15305 0.00002 -0.00007 -0.00005 -0.00012 2.15293 A20 2.15826 0.00002 -0.00038 -0.00010 -0.00048 2.15778 A21 1.97188 -0.00004 0.00046 0.00014 0.00060 1.97248 A22 2.15305 0.00002 -0.00007 -0.00006 -0.00013 2.15292 A23 2.15826 0.00002 -0.00037 -0.00011 -0.00048 2.15777 A24 1.97187 -0.00004 0.00044 0.00017 0.00061 1.97248 D1 0.15127 -0.00002 -0.01092 -0.00583 -0.01675 0.13452 D2 -2.97770 -0.00002 -0.01289 -0.00610 -0.01898 -2.99668 D3 -2.97780 -0.00002 -0.01299 -0.00610 -0.01909 -2.99689 D4 0.17642 -0.00001 -0.01496 -0.00637 -0.02133 0.15510 D5 -0.10716 0.00002 0.00762 0.00426 0.01189 -0.09528 D6 3.04392 0.00001 0.00703 0.00394 0.01097 3.05489 D7 3.02223 0.00001 0.00963 0.00453 0.01417 3.03640 D8 -0.10987 0.00000 0.00905 0.00421 0.01326 -0.09661 D9 -3.14031 -0.00002 0.00046 0.00001 0.00048 -3.13984 D10 0.00478 0.00001 -0.00070 -0.00014 -0.00084 0.00394 D11 0.01420 -0.00001 -0.00167 -0.00027 -0.00195 0.01225 D12 -3.12389 0.00002 -0.00284 -0.00042 -0.00326 -3.12716 D13 -0.10712 0.00002 0.00766 0.00426 0.01193 -0.09519 D14 3.04395 0.00001 0.00706 0.00395 0.01101 3.05496 D15 3.02218 0.00002 0.00958 0.00453 0.01411 3.03629 D16 -0.10994 0.00001 0.00898 0.00421 0.01320 -0.09674 D17 -3.14098 0.00001 -0.00015 -0.00004 -0.00019 -3.14117 D18 0.00537 -0.00002 -0.00016 -0.00008 -0.00024 0.00513 D19 0.01364 0.00001 -0.00218 -0.00033 -0.00251 0.01113 D20 -3.12320 -0.00001 -0.00220 -0.00036 -0.00256 -3.12575 D21 0.00788 0.00000 -0.00037 -0.00071 -0.00108 0.00681 D22 -3.13276 0.00000 -0.00070 -0.00013 -0.00083 -3.13359 D23 3.13951 0.00001 0.00027 -0.00038 -0.00011 3.13940 D24 -0.00114 0.00000 -0.00006 0.00020 0.00014 -0.00100 D25 0.04536 0.00000 -0.00359 -0.00120 -0.00479 0.04057 D26 -3.09712 0.00000 -0.00326 -0.00174 -0.00500 -3.10212 D27 -3.09714 0.00000 -0.00327 -0.00175 -0.00502 -3.10216 D28 0.04357 0.00000 -0.00294 -0.00230 -0.00524 0.03834 D29 0.00793 -0.00001 -0.00032 -0.00071 -0.00103 0.00690 D30 3.13955 0.00000 0.00030 -0.00037 -0.00007 3.13948 D31 -3.13274 -0.00001 -0.00067 -0.00014 -0.00081 -3.13355 D32 -0.00112 0.00000 -0.00005 0.00020 0.00015 -0.00097 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.045275 0.001800 NO RMS Displacement 0.012839 0.001200 NO Predicted change in Energy=-1.130660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181194 -0.725625 0.091225 2 6 0 -1.705173 -0.725622 -0.090806 3 6 0 -1.029440 0.584138 -0.085274 4 6 0 -1.714514 1.742471 -0.031717 5 6 0 -3.171847 1.742475 0.032125 6 6 0 -3.856928 0.584144 0.085633 7 6 0 -3.891959 -1.852160 0.266987 8 6 0 -0.994457 -1.852101 -0.266744 9 1 0 0.059439 0.567609 -0.135351 10 1 0 -1.214686 2.709463 -0.035058 11 1 0 -3.671669 2.709469 0.035464 12 1 0 -4.945811 0.567620 0.135638 13 1 0 -4.963300 -1.863525 0.398401 14 1 0 0.076735 -1.863363 -0.399347 15 1 0 -3.452869 -2.838345 0.293547 16 1 0 -1.433697 -2.838182 -0.294519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487204 0.000000 3 C 2.525208 1.473811 0.000000 4 C 2.873632 2.468819 1.346822 0.000000 5 C 2.468825 2.873630 2.438326 1.458730 0.000000 6 C 1.473818 2.525207 2.832648 2.438325 1.346823 7 C 1.343563 2.485787 3.775401 4.213296 3.673571 8 C 2.485742 1.343512 2.443239 3.673509 4.213232 9 H 3.496498 2.188215 1.090155 2.130247 3.442320 10 H 3.960167 3.470374 2.133973 1.088536 2.184045 11 H 3.470381 3.960165 3.393079 2.184045 1.088536 12 H 2.188225 3.496497 3.922632 3.442320 2.130247 13 H 2.136603 3.485619 4.658353 4.872660 4.043105 14 H 3.485572 2.136550 2.704169 4.042990 4.872527 15 H 2.139703 2.768712 4.210689 4.910352 4.596872 16 H 2.768654 2.139651 3.452461 4.596772 4.910222 6 7 8 9 10 6 C 0.000000 7 C 2.443295 0.000000 8 C 3.775341 2.946250 0.000000 9 H 3.922632 4.650882 2.642528 0.000000 10 H 3.393079 5.297870 4.572750 2.494192 0.000000 11 H 2.133974 4.572810 5.297803 4.305568 2.457995 12 H 1.090156 2.642573 4.650824 5.012581 4.305569 13 H 2.704249 1.079430 4.024210 5.605641 5.928929 14 H 4.658240 4.024259 1.079427 2.445326 4.765628 15 H 3.452524 1.079846 2.707470 4.911291 5.991295 16 H 4.210567 2.707504 1.079843 3.722124 5.558026 11 12 13 14 15 11 H 0.000000 12 H 2.494192 0.000000 13 H 4.765743 2.445366 0.000000 14 H 5.928776 5.605520 5.102779 0.000000 15 H 5.558122 3.722151 1.800741 3.726767 0.000000 16 H 5.991147 4.911157 3.726686 1.800741 2.103063 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620967 -0.743540 -0.006502 2 6 0 -0.620890 0.743609 0.006269 3 6 0 0.688911 1.414249 -0.076095 4 6 0 1.847207 0.727473 -0.051223 5 6 0 1.847130 -0.727650 0.051299 6 6 0 0.688762 -1.414309 0.076079 7 6 0 -1.747534 -1.469638 -0.100253 8 6 0 -1.747336 1.469794 0.100064 9 1 0 0.672441 2.501749 -0.150337 10 1 0 2.814227 1.224381 -0.104761 11 1 0 2.814095 -1.224651 0.104956 12 1 0 0.672178 -2.501803 0.150392 13 1 0 -1.758954 -2.548974 -0.108818 14 1 0 -1.758544 2.549119 0.109825 15 1 0 -2.733692 -1.036378 -0.176700 16 1 0 -2.733445 1.036624 0.177615 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2124407 2.3555778 1.3634298 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6700418266 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000001 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872955282365E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0035 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 -0.000343007 0.000079950 -0.000072920 2 6 0.000306437 0.000125320 0.000106600 3 6 -0.000003626 -0.000056193 -0.000062120 4 6 -0.000172530 -0.000169936 -0.000016750 5 6 0.000172461 -0.000171328 0.000015192 6 6 0.000007099 -0.000064463 0.000080909 7 6 0.000209034 0.000269441 -0.000155420 8 6 -0.000198580 0.000230470 -0.000024591 9 1 -0.000134563 -0.000044420 0.000010783 10 1 0.000015206 0.000033943 0.000008372 11 1 -0.000015292 0.000033805 -0.000009547 12 1 0.000135634 -0.000045187 -0.000008647 13 1 -0.000017958 -0.000055738 0.000045344 14 1 0.000030499 -0.000064110 0.000016649 15 1 -0.000058606 -0.000045470 0.000059944 16 1 0.000067791 -0.000056083 0.000006201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343007 RMS 0.000120007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279386 RMS 0.000073107 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -1.71D-06 DEPred=-1.13D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 2.4000D+00 1.6078D-01 Trust test= 1.51D+00 RLast= 5.36D-02 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00044 0.01305 0.01327 0.01451 0.01463 Eigenvalues --- 0.01702 0.01774 0.01795 0.02089 0.02285 Eigenvalues --- 0.02620 0.04391 0.04682 0.13228 0.15429 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16130 Eigenvalues --- 0.16663 0.20370 0.21999 0.24385 0.24999 Eigenvalues --- 0.27757 0.33654 0.33778 0.33804 0.34337 Eigenvalues --- 0.36471 0.36764 0.37230 0.37230 0.37388 Eigenvalues --- 0.37580 0.39383 0.43458 0.43936 0.58398 Eigenvalues --- 0.79422 1.06998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.19791642D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.91658 -2.80744 -2.83482 2.18996 1.53572 Iteration 1 RMS(Cart)= 0.02023700 RMS(Int)= 0.00009544 Iteration 2 RMS(Cart)= 0.00016163 RMS(Int)= 0.00002905 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81041 0.00007 -0.00019 0.00029 0.00007 2.81048 R2 2.78511 -0.00028 -0.00022 -0.00001 -0.00024 2.78487 R3 2.53897 -0.00022 0.00021 -0.00037 -0.00016 2.53881 R4 2.78510 -0.00027 -0.00025 0.00006 -0.00020 2.78490 R5 2.53887 -0.00015 0.00005 0.00010 0.00016 2.53903 R6 2.54512 -0.00012 -0.00028 0.00018 -0.00009 2.54504 R7 2.06010 -0.00013 -0.00008 0.00001 -0.00007 2.06003 R8 2.75660 -0.00017 -0.00008 -0.00015 -0.00020 2.75640 R9 2.05704 0.00004 -0.00004 0.00009 0.00005 2.05709 R10 2.54513 -0.00012 -0.00028 0.00017 -0.00010 2.54503 R11 2.05704 0.00004 -0.00004 0.00009 0.00005 2.05709 R12 2.06010 -0.00014 -0.00007 0.00000 -0.00007 2.06002 R13 2.03983 0.00002 -0.00004 0.00002 -0.00002 2.03981 R14 2.04061 0.00002 0.00001 0.00006 0.00007 2.04068 R15 2.03982 0.00003 -0.00005 0.00005 0.00000 2.03982 R16 2.04061 0.00002 0.00000 0.00009 0.00009 2.04070 A1 2.04270 0.00001 0.00084 0.00008 0.00080 2.04350 A2 2.14248 -0.00001 -0.00010 0.00002 -0.00002 2.14247 A3 2.09796 0.00000 -0.00073 -0.00010 -0.00077 2.09719 A4 2.04271 0.00000 0.00086 0.00001 0.00076 2.04347 A5 2.14248 -0.00001 -0.00010 0.00003 -0.00001 2.14247 A6 2.09795 0.00001 -0.00075 -0.00004 -0.00074 2.09722 A7 2.13087 -0.00004 0.00046 0.00012 0.00051 2.13138 A8 2.03120 -0.00003 -0.00016 -0.00011 -0.00023 2.03097 A9 2.12108 0.00007 -0.00029 -0.00001 -0.00027 2.12081 A10 2.10588 0.00003 0.00011 0.00001 0.00010 2.10598 A11 2.12979 -0.00001 -0.00003 -0.00002 -0.00004 2.12975 A12 2.04751 -0.00002 -0.00009 0.00001 -0.00006 2.04746 A13 2.10588 0.00003 0.00011 0.00001 0.00010 2.10598 A14 2.04752 -0.00002 -0.00009 0.00001 -0.00006 2.04746 A15 2.12979 -0.00001 -0.00003 -0.00003 -0.00004 2.12975 A16 2.13087 -0.00004 0.00047 0.00011 0.00051 2.13138 A17 2.03120 -0.00003 -0.00016 -0.00012 -0.00024 2.03097 A18 2.12108 0.00007 -0.00030 0.00001 -0.00026 2.12082 A19 2.15293 0.00003 0.00001 0.00008 0.00009 2.15301 A20 2.15778 0.00007 -0.00023 0.00025 0.00002 2.15780 A21 1.97248 -0.00009 0.00022 -0.00033 -0.00011 1.97237 A22 2.15292 0.00003 0.00000 0.00012 0.00011 2.15303 A23 2.15777 0.00007 -0.00024 0.00029 0.00004 2.15782 A24 1.97248 -0.00010 0.00024 -0.00040 -0.00016 1.97233 D1 0.13452 -0.00004 -0.02482 -0.00318 -0.02800 0.10652 D2 -2.99668 -0.00002 -0.02663 -0.00355 -0.03018 -3.02686 D3 -2.99689 -0.00001 -0.02663 -0.00348 -0.03011 -3.02700 D4 0.15510 0.00001 -0.02844 -0.00386 -0.03230 0.12280 D5 -0.09528 0.00003 0.01753 0.00236 0.01990 -0.07538 D6 3.05489 0.00002 0.01591 0.00202 0.01794 3.07283 D7 3.03640 0.00000 0.01929 0.00266 0.02196 3.05836 D8 -0.09661 -0.00001 0.01767 0.00232 0.01999 -0.07662 D9 -3.13984 -0.00005 -0.00068 0.00007 -0.00061 -3.14045 D10 0.00394 0.00003 -0.00118 0.00043 -0.00076 0.00319 D11 0.01225 -0.00002 -0.00255 -0.00024 -0.00279 0.00946 D12 -3.12716 0.00006 -0.00305 0.00011 -0.00294 -3.13009 D13 -0.09519 0.00003 0.01753 0.00233 0.01987 -0.07532 D14 3.05496 0.00001 0.01591 0.00200 0.01791 3.07287 D15 3.03629 0.00001 0.01930 0.00270 0.02200 3.05829 D16 -0.09674 0.00000 0.01767 0.00236 0.02004 -0.07670 D17 -3.14117 0.00001 -0.00066 0.00054 -0.00013 -3.14130 D18 0.00513 -0.00003 -0.00119 0.00000 -0.00120 0.00393 D19 0.01113 0.00003 -0.00254 0.00015 -0.00238 0.00875 D20 -3.12575 -0.00001 -0.00307 -0.00039 -0.00346 -3.12921 D21 0.00681 0.00000 -0.00116 -0.00043 -0.00159 0.00521 D22 -3.13359 -0.00001 -0.00161 -0.00008 -0.00170 -3.13529 D23 3.13940 0.00002 0.00055 -0.00008 0.00046 3.13986 D24 -0.00100 0.00000 0.00009 0.00027 0.00036 -0.00064 D25 0.04057 -0.00001 -0.00763 -0.00056 -0.00820 0.03237 D26 -3.10212 0.00000 -0.00720 -0.00092 -0.00812 -3.11023 D27 -3.10216 0.00000 -0.00720 -0.00090 -0.00810 -3.11026 D28 0.03834 0.00001 -0.00677 -0.00125 -0.00802 0.03032 D29 0.00690 0.00000 -0.00116 -0.00047 -0.00163 0.00527 D30 3.13948 0.00001 0.00055 -0.00012 0.00043 3.13991 D31 -3.13355 -0.00001 -0.00161 -0.00010 -0.00171 -3.13526 D32 -0.00097 0.00000 0.00009 0.00025 0.00035 -0.00062 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.069925 0.001800 NO RMS Displacement 0.020238 0.001200 NO Predicted change in Energy=-8.407025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181425 -0.725265 0.089540 2 6 0 -1.704978 -0.725274 -0.089304 3 6 0 -1.030506 0.584981 -0.100606 4 6 0 -1.715123 1.743287 -0.042030 5 6 0 -3.171297 1.743279 0.042473 6 6 0 -3.855906 0.584966 0.100918 7 6 0 -3.894704 -1.853001 0.245669 8 6 0 -0.991669 -1.853100 -0.245660 9 1 0 0.057553 0.568844 -0.165619 10 1 0 -1.215668 2.710403 -0.056284 11 1 0 -3.670759 2.710389 0.056812 12 1 0 -4.943967 0.568807 0.165886 13 1 0 -4.966271 -1.864423 0.375134 14 1 0 0.079814 -1.864501 -0.375886 15 1 0 -3.457669 -2.840435 0.256675 16 1 0 -1.428799 -2.840491 -0.257516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487240 0.000000 3 C 2.525738 1.473706 0.000000 4 C 2.874213 2.469035 1.346776 0.000000 5 C 2.469013 2.874233 2.438260 1.458624 0.000000 6 C 1.473689 2.525749 2.832578 2.438257 1.346772 7 C 1.343478 2.485734 3.777207 4.215049 3.673941 8 C 2.485841 1.343595 2.442701 3.674079 4.215180 9 H 3.497257 2.187940 1.090119 2.130016 3.442103 10 H 3.960969 3.470503 2.133932 1.088563 2.183933 11 H 3.470480 3.960988 3.393092 2.183934 1.088563 12 H 2.187922 3.497259 3.922557 3.442102 2.130017 13 H 2.136567 3.485598 4.660060 4.874378 4.043279 14 H 3.485709 2.136691 2.703434 4.043439 4.874508 15 H 2.139671 2.768670 4.213342 4.912861 4.597644 16 H 2.768814 2.139792 3.452118 4.597764 4.912967 6 7 8 9 10 6 C 0.000000 7 C 2.442569 0.000000 8 C 3.777319 2.944319 0.000000 9 H 3.922559 4.653475 2.640660 0.000000 10 H 3.393089 5.300289 4.572920 2.493856 0.000000 11 H 2.133928 4.572783 5.300419 4.305345 2.457694 12 H 1.090118 2.640544 4.653565 5.012494 4.305346 13 H 2.703259 1.079420 4.022807 5.608209 5.931456 14 H 4.660164 4.022842 1.079428 2.442515 4.765519 15 H 3.451989 1.079882 2.703392 4.915110 5.994690 16 H 4.213440 2.703520 1.079890 3.720383 5.558627 11 12 13 14 15 11 H 0.000000 12 H 2.493858 0.000000 13 H 4.765352 2.442312 0.000000 14 H 5.931580 5.608287 5.101667 0.000000 15 H 5.558507 3.720249 1.800698 3.723757 0.000000 16 H 5.994785 4.915179 3.723797 1.800689 2.093014 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620705 -0.743650 -0.005139 2 6 0 -0.620828 0.743555 0.004985 3 6 0 0.689383 1.415051 -0.060223 4 6 0 1.847739 0.728297 -0.040626 5 6 0 1.847834 -0.728059 0.040680 6 6 0 0.689571 -1.414966 0.060213 7 6 0 -1.748381 -1.470125 -0.079403 8 6 0 -1.748715 1.469915 0.079282 9 1 0 0.673168 2.503457 -0.119117 10 1 0 2.814820 1.226215 -0.083067 11 1 0 2.814977 -1.225849 0.083199 12 1 0 0.673489 -2.503371 0.119150 13 1 0 -1.759720 -2.549462 -0.086419 14 1 0 -1.760198 2.549254 0.087062 15 1 0 -2.735842 -1.037237 -0.140019 16 1 0 -2.736078 1.036881 0.140590 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2144837 2.3557161 1.3622042 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6698499266 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000001 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872929081732E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0035 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 -0.000190455 0.000175079 -0.000069332 2 6 0.000281888 0.000074893 0.000066563 3 6 0.000000493 -0.000061924 -0.000029466 4 6 -0.000189602 -0.000107624 -0.000024617 5 6 0.000190511 -0.000102721 0.000023484 6 6 -0.000001640 -0.000040591 0.000040238 7 6 0.000107520 0.000080490 -0.000077160 8 6 -0.000194100 0.000208295 -0.000015243 9 1 -0.000089488 -0.000034557 0.000004908 10 1 0.000018465 0.000028499 0.000008486 11 1 -0.000018296 0.000029201 -0.000009275 12 1 0.000088280 -0.000032911 -0.000003655 13 1 -0.000030370 -0.000061748 0.000027342 14 1 0.000024223 -0.000055666 0.000014446 15 1 -0.000065080 -0.000054654 0.000044761 16 1 0.000067651 -0.000044061 -0.000001479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281888 RMS 0.000093069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199269 RMS 0.000052596 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -2.62D-06 DEPred=-8.41D-07 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 2.4000D+00 2.5384D-01 Trust test= 3.12D+00 RLast= 8.46D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00020 0.01304 0.01327 0.01450 0.01463 Eigenvalues --- 0.01695 0.01774 0.01795 0.02089 0.02300 Eigenvalues --- 0.02621 0.04384 0.04571 0.13550 0.15680 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16156 Eigenvalues --- 0.16676 0.20550 0.21999 0.24424 0.25002 Eigenvalues --- 0.27849 0.33654 0.33791 0.33804 0.34188 Eigenvalues --- 0.36424 0.36783 0.37230 0.37230 0.37396 Eigenvalues --- 0.38991 0.39911 0.43461 0.43746 0.57966 Eigenvalues --- 0.75647 0.84910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.90696921D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.05148 -0.61662 -1.73039 1.66092 -0.36539 Iteration 1 RMS(Cart)= 0.02504919 RMS(Int)= 0.00015139 Iteration 2 RMS(Cart)= 0.00024758 RMS(Int)= 0.00006013 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81048 0.00008 0.00007 0.00009 0.00011 2.81058 R2 2.78487 -0.00017 -0.00031 0.00007 -0.00027 2.78460 R3 2.53881 0.00002 -0.00011 0.00044 0.00033 2.53914 R4 2.78490 -0.00020 -0.00028 -0.00005 -0.00036 2.78454 R5 2.53903 -0.00015 0.00014 -0.00038 -0.00024 2.53878 R6 2.54504 -0.00006 -0.00009 -0.00001 -0.00007 2.54497 R7 2.06003 -0.00009 -0.00005 -0.00001 -0.00007 2.05996 R8 2.75640 -0.00016 -0.00024 -0.00018 -0.00035 2.75605 R9 2.05709 0.00003 0.00005 0.00004 0.00009 2.05718 R10 2.54503 -0.00006 -0.00009 0.00001 -0.00005 2.54498 R11 2.05709 0.00003 0.00005 0.00004 0.00009 2.05718 R12 2.06002 -0.00009 -0.00006 0.00000 -0.00006 2.05996 R13 2.03981 0.00003 -0.00005 0.00009 0.00004 2.03985 R14 2.04068 0.00002 0.00011 0.00003 0.00014 2.04082 R15 2.03982 0.00002 -0.00003 0.00003 0.00000 2.03982 R16 2.04070 0.00001 0.00013 -0.00003 0.00010 2.04080 A1 2.04350 -0.00001 0.00090 -0.00001 0.00065 2.04415 A2 2.14247 -0.00001 0.00001 -0.00009 0.00004 2.14250 A3 2.09719 0.00002 -0.00090 0.00010 -0.00068 2.09652 A4 2.04347 0.00001 0.00087 0.00011 0.00073 2.04420 A5 2.14247 -0.00001 0.00002 -0.00012 0.00002 2.14250 A6 2.09722 0.00001 -0.00087 0.00001 -0.00074 2.09648 A7 2.13138 -0.00002 0.00066 -0.00002 0.00050 2.13188 A8 2.03097 -0.00003 -0.00030 -0.00003 -0.00026 2.03071 A9 2.12081 0.00005 -0.00035 0.00004 -0.00023 2.12058 A10 2.10598 0.00003 0.00007 0.00006 0.00008 2.10606 A11 2.12975 -0.00002 -0.00002 -0.00010 -0.00009 2.12966 A12 2.04746 -0.00001 -0.00005 0.00003 0.00001 2.04747 A13 2.10598 0.00003 0.00007 0.00006 0.00008 2.10606 A14 2.04746 -0.00001 -0.00005 0.00003 0.00001 2.04747 A15 2.12975 -0.00002 -0.00002 -0.00009 -0.00009 2.12966 A16 2.13138 -0.00002 0.00066 0.00000 0.00051 2.13189 A17 2.03097 -0.00002 -0.00030 -0.00001 -0.00025 2.03072 A18 2.12082 0.00005 -0.00034 0.00002 -0.00025 2.12057 A19 2.15301 0.00003 0.00004 0.00016 0.00021 2.15322 A20 2.15780 0.00008 -0.00008 0.00035 0.00027 2.15807 A21 1.97237 -0.00010 0.00004 -0.00051 -0.00047 1.97190 A22 2.15303 0.00002 0.00006 0.00009 0.00016 2.15319 A23 2.15782 0.00007 -0.00007 0.00029 0.00023 2.15805 A24 1.97233 -0.00009 0.00000 -0.00039 -0.00038 1.97195 D1 0.10652 -0.00003 -0.03236 -0.00234 -0.03470 0.07182 D2 -3.02686 -0.00001 -0.03486 -0.00245 -0.03731 -3.06417 D3 -3.02700 0.00000 -0.03479 -0.00243 -0.03722 -3.06422 D4 0.12280 0.00001 -0.03728 -0.00255 -0.03983 0.08297 D5 -0.07538 0.00002 0.02305 0.00152 0.02457 -0.05081 D6 3.07283 0.00001 0.02085 0.00154 0.02239 3.09522 D7 3.05836 0.00000 0.02541 0.00161 0.02702 3.08538 D8 -0.07662 -0.00001 0.02322 0.00163 0.02485 -0.05177 D9 -3.14045 -0.00003 -0.00061 0.00014 -0.00048 -3.14093 D10 0.00319 0.00002 -0.00090 0.00003 -0.00087 0.00231 D11 0.00946 -0.00001 -0.00313 0.00004 -0.00308 0.00638 D12 -3.13009 0.00004 -0.00341 -0.00006 -0.00347 -3.13357 D13 -0.07532 0.00002 0.02302 0.00151 0.02453 -0.05079 D14 3.07287 0.00001 0.02083 0.00153 0.02237 3.09524 D15 3.05829 0.00000 0.02545 0.00162 0.02707 3.08536 D16 -0.07670 0.00000 0.02326 0.00164 0.02491 -0.05180 D17 -3.14130 0.00001 -0.00017 0.00018 0.00001 -3.14129 D18 0.00393 -0.00002 -0.00131 0.00003 -0.00128 0.00265 D19 0.00875 0.00003 -0.00275 0.00006 -0.00268 0.00607 D20 -3.12921 0.00000 -0.00389 -0.00009 -0.00397 -3.13318 D21 0.00521 0.00001 -0.00201 0.00029 -0.00171 0.00350 D22 -3.13529 -0.00001 -0.00186 -0.00022 -0.00208 -3.13737 D23 3.13986 0.00001 0.00029 0.00027 0.00056 3.14043 D24 -0.00064 0.00000 0.00044 -0.00025 0.00019 -0.00044 D25 0.03237 -0.00001 -0.00925 -0.00126 -0.01051 0.02186 D26 -3.11023 0.00000 -0.00941 -0.00077 -0.01017 -3.12041 D27 -3.11026 0.00000 -0.00939 -0.00077 -0.01016 -3.12042 D28 0.03032 0.00001 -0.00955 -0.00028 -0.00982 0.02050 D29 0.00527 0.00000 -0.00204 0.00029 -0.00175 0.00352 D30 3.13991 0.00001 0.00027 0.00027 0.00054 3.14045 D31 -3.13526 -0.00001 -0.00188 -0.00022 -0.00210 -3.13736 D32 -0.00062 0.00000 0.00043 -0.00025 0.00019 -0.00043 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.086163 0.001800 NO RMS Displacement 0.025050 0.001200 NO Predicted change in Energy=-1.262628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181690 -0.724923 0.087448 2 6 0 -1.704708 -0.724902 -0.087409 3 6 0 -1.032039 0.585723 -0.119527 4 6 0 -1.716029 1.744036 -0.054884 5 6 0 -3.170295 1.744051 0.055335 6 6 0 -3.854326 0.585745 0.119769 7 6 0 -3.898147 -1.853949 0.219340 8 6 0 -0.988357 -1.853747 -0.219520 9 1 0 0.054717 0.569899 -0.203153 10 1 0 -1.217211 2.711242 -0.082665 11 1 0 -3.669080 2.711269 0.083279 12 1 0 -4.941087 0.569953 0.203371 13 1 0 -4.970054 -1.865545 0.346119 14 1 0 0.083500 -1.865278 -0.346622 15 1 0 -3.463798 -2.842673 0.211238 16 1 0 -1.422765 -2.842437 -0.211920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487296 0.000000 3 C 2.526189 1.473518 0.000000 4 C 2.874749 2.469179 1.346740 0.000000 5 C 2.469209 2.874726 2.438122 1.458437 0.000000 6 C 1.473545 2.526178 2.832413 2.438125 1.346745 7 C 1.343654 2.485964 3.779075 4.216911 3.674544 8 C 2.485796 1.343467 2.441910 3.674324 4.216699 9 H 3.497906 2.187575 1.090084 2.129818 3.441825 10 H 3.961734 3.470556 2.133887 1.088612 2.183813 11 H 3.470588 3.961712 3.393090 2.183812 1.088613 12 H 2.187606 3.497906 3.922393 3.441826 2.129818 13 H 2.136862 3.485900 4.661921 4.876327 4.043869 14 H 3.485727 2.136665 2.702482 4.043584 4.876065 15 H 2.140041 2.769213 4.216250 4.915631 4.598749 16 H 2.768990 2.139848 3.451592 4.598522 4.915401 6 7 8 9 10 6 C 0.000000 7 C 2.442119 0.000000 8 C 3.778891 2.942698 0.000000 9 H 3.922391 4.656036 2.638624 0.000000 10 H 3.393094 5.302791 4.572770 2.493525 0.000000 11 H 2.133893 4.572986 5.302579 4.305134 2.457478 12 H 1.090086 2.638803 4.655881 5.012317 4.305134 13 H 2.702760 1.079441 4.021691 5.610831 5.934195 14 H 4.661707 4.021685 1.079429 2.439570 4.765087 15 H 3.451802 1.079954 2.700247 4.919077 5.998292 16 H 4.216034 2.700113 1.079942 3.718477 5.558984 11 12 13 14 15 11 H 0.000000 12 H 2.493523 0.000000 13 H 4.765381 2.439850 0.000000 14 H 5.933924 5.610643 5.100814 0.000000 15 H 5.559208 3.718664 1.800494 3.721536 0.000000 16 H 5.998061 4.918889 3.721423 1.800505 2.084438 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620706 -0.743555 -0.003419 2 6 0 -0.620499 0.743725 0.003361 3 6 0 0.690216 1.415548 -0.040633 4 6 0 1.848441 0.728489 -0.027430 5 6 0 1.848267 -0.728915 0.027446 6 6 0 0.689873 -1.415698 0.040631 7 6 0 -1.749819 -1.470187 -0.053591 8 6 0 -1.749257 1.470561 0.053538 9 1 0 0.674533 2.504795 -0.080390 10 1 0 2.815712 1.227129 -0.056116 11 1 0 2.815419 -1.227783 0.056159 12 1 0 0.673940 -2.504942 0.080409 13 1 0 -1.761551 -2.549553 -0.058392 14 1 0 -1.760653 2.549917 0.058664 15 1 0 -2.738485 -1.037581 -0.094737 16 1 0 -2.738006 1.038203 0.094994 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2163049 2.3558686 1.3610812 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6694350002 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000002 0.000101 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872912605275E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0035 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 -0.000211225 -0.000008680 -0.000021223 2 6 0.000067470 0.000154212 0.000053427 3 6 0.000032099 0.000005248 -0.000012004 4 6 -0.000139094 -0.000036743 -0.000012113 5 6 0.000138049 -0.000043499 0.000011861 6 6 -0.000027238 -0.000028363 0.000017899 7 6 0.000163799 0.000140242 -0.000044448 8 6 -0.000052160 -0.000051425 -0.000025436 9 1 -0.000042049 -0.000017037 0.000002848 10 1 0.000014534 0.000017048 0.000003734 11 1 -0.000014832 0.000016147 -0.000004096 12 1 0.000044722 -0.000019776 -0.000002350 13 1 -0.000013552 -0.000032994 0.000010109 14 1 0.000033216 -0.000047006 0.000004570 15 1 -0.000049414 -0.000013001 0.000020276 16 1 0.000055674 -0.000034373 -0.000003053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211225 RMS 0.000063462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134339 RMS 0.000035278 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.65D-06 DEPred=-1.26D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.4000D+00 3.1402D-01 Trust test= 1.30D+00 RLast= 1.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00012 0.01295 0.01327 0.01452 0.01463 Eigenvalues --- 0.01709 0.01773 0.01795 0.02089 0.02308 Eigenvalues --- 0.02638 0.04387 0.04554 0.10723 0.15351 Eigenvalues --- 0.16000 0.16000 0.16000 0.16030 0.16100 Eigenvalues --- 0.16497 0.19845 0.22000 0.24468 0.25005 Eigenvalues --- 0.27556 0.33654 0.33683 0.33804 0.33867 Eigenvalues --- 0.36483 0.36775 0.37230 0.37230 0.37401 Eigenvalues --- 0.39549 0.42838 0.43468 0.43943 0.55576 Eigenvalues --- 0.71223 0.85080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.64107498D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10947 0.63493 -1.50961 2.02189 -1.25669 Iteration 1 RMS(Cart)= 0.01202137 RMS(Int)= 0.00004912 Iteration 2 RMS(Cart)= 0.00005685 RMS(Int)= 0.00003738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81058 0.00007 0.00016 0.00003 0.00015 2.81073 R2 2.78460 -0.00009 -0.00022 0.00002 -0.00022 2.78438 R3 2.53914 -0.00013 -0.00025 0.00009 -0.00017 2.53897 R4 2.78454 -0.00004 -0.00018 0.00003 -0.00016 2.78438 R5 2.53878 0.00013 0.00003 0.00018 0.00022 2.53900 R6 2.54497 0.00000 -0.00004 0.00004 0.00002 2.54499 R7 2.05996 -0.00004 -0.00016 0.00003 -0.00013 2.05983 R8 2.75605 -0.00010 -0.00021 -0.00013 -0.00030 2.75574 R9 2.05718 0.00002 0.00009 0.00002 0.00011 2.05729 R10 2.54498 -0.00001 -0.00005 0.00004 0.00001 2.54499 R11 2.05718 0.00002 0.00009 0.00002 0.00011 2.05729 R12 2.05996 -0.00004 -0.00016 0.00003 -0.00014 2.05983 R13 2.03985 0.00001 0.00005 0.00003 0.00009 2.03993 R14 2.04082 -0.00001 0.00002 -0.00001 0.00001 2.04083 R15 2.03982 0.00003 0.00007 0.00004 0.00011 2.03994 R16 2.04080 0.00001 0.00004 -0.00001 0.00003 2.04083 A1 2.04415 0.00001 0.00045 0.00001 0.00031 2.04446 A2 2.14250 -0.00003 -0.00008 -0.00015 -0.00016 2.14235 A3 2.09652 0.00002 -0.00037 0.00015 -0.00015 2.09637 A4 2.04420 -0.00002 0.00041 0.00000 0.00026 2.04445 A5 2.14250 -0.00002 -0.00007 -0.00015 -0.00014 2.14235 A6 2.09648 0.00004 -0.00034 0.00015 -0.00011 2.09637 A7 2.13188 -0.00002 0.00014 -0.00001 0.00004 2.13192 A8 2.03071 -0.00001 -0.00014 -0.00001 -0.00010 2.03061 A9 2.12058 0.00003 0.00001 0.00002 0.00007 2.12065 A10 2.10606 0.00002 0.00013 0.00002 0.00012 2.10618 A11 2.12966 -0.00002 -0.00006 -0.00007 -0.00012 2.12953 A12 2.04747 -0.00001 -0.00007 0.00005 0.00000 2.04747 A13 2.10606 0.00002 0.00013 0.00002 0.00012 2.10618 A14 2.04747 -0.00001 -0.00007 0.00005 0.00000 2.04747 A15 2.12966 -0.00002 -0.00007 -0.00008 -0.00012 2.12953 A16 2.13189 -0.00002 0.00013 -0.00001 0.00003 2.13192 A17 2.03072 -0.00001 -0.00014 -0.00001 -0.00011 2.03061 A18 2.12057 0.00003 0.00001 0.00002 0.00008 2.12065 A19 2.15322 0.00001 0.00019 0.00002 0.00021 2.15343 A20 2.15807 0.00005 0.00034 0.00015 0.00049 2.15856 A21 1.97190 -0.00006 -0.00053 -0.00017 -0.00070 1.97120 A22 2.15319 0.00002 0.00022 0.00002 0.00024 2.15343 A23 2.15805 0.00006 0.00035 0.00016 0.00051 2.15856 A24 1.97195 -0.00008 -0.00057 -0.00018 -0.00075 1.97119 D1 0.07182 -0.00001 -0.01622 -0.00064 -0.01687 0.05495 D2 -3.06417 0.00000 -0.01728 -0.00057 -0.01785 -3.08202 D3 -3.06422 0.00000 -0.01727 -0.00053 -0.01780 -3.08203 D4 0.08297 0.00001 -0.01832 -0.00046 -0.01878 0.06419 D5 -0.05081 0.00001 0.01147 0.00047 0.01195 -0.03887 D6 3.09522 0.00001 0.01020 0.00077 0.01097 3.10619 D7 3.08538 0.00000 0.01249 0.00036 0.01285 3.09823 D8 -0.05177 0.00000 0.01122 0.00066 0.01188 -0.03989 D9 -3.14093 -0.00001 -0.00027 -0.00001 -0.00028 -3.14121 D10 0.00231 0.00001 -0.00049 0.00001 -0.00049 0.00183 D11 0.00638 0.00000 -0.00135 0.00011 -0.00124 0.00514 D12 -3.13357 0.00002 -0.00157 0.00013 -0.00144 -3.13501 D13 -0.05079 0.00001 0.01147 0.00045 0.01192 -0.03887 D14 3.09524 0.00001 0.01019 0.00076 0.01096 3.10620 D15 3.08536 0.00000 0.01250 0.00038 0.01287 3.09823 D16 -0.05180 0.00000 0.01122 0.00069 0.01191 -0.03989 D17 -3.14129 0.00000 -0.00021 0.00028 0.00006 -3.14123 D18 0.00265 -0.00001 -0.00056 -0.00024 -0.00080 0.00185 D19 0.00607 0.00001 -0.00130 0.00035 -0.00095 0.00512 D20 -3.13318 0.00000 -0.00164 -0.00017 -0.00181 -3.13499 D21 0.00350 0.00000 -0.00077 -0.00004 -0.00081 0.00269 D22 -3.13737 0.00000 -0.00111 0.00007 -0.00104 -3.13842 D23 3.14043 0.00001 0.00057 -0.00037 0.00021 3.14064 D24 -0.00044 0.00000 0.00023 -0.00026 -0.00003 -0.00047 D25 0.02186 -0.00001 -0.00497 -0.00017 -0.00514 0.01672 D26 -3.12041 0.00000 -0.00465 -0.00028 -0.00493 -3.12533 D27 -3.12042 0.00000 -0.00464 -0.00027 -0.00492 -3.12534 D28 0.02050 0.00000 -0.00432 -0.00038 -0.00470 0.01580 D29 0.00352 0.00000 -0.00077 -0.00006 -0.00083 0.00269 D30 3.14045 0.00000 0.00056 -0.00037 0.00019 3.14064 D31 -3.13736 0.00000 -0.00111 0.00005 -0.00106 -3.13842 D32 -0.00043 0.00000 0.00023 -0.00026 -0.00004 -0.00047 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.041156 0.001800 NO RMS Displacement 0.012022 0.001200 NO Predicted change in Energy=-4.266488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181869 -0.724643 0.086347 2 6 0 -1.704562 -0.724640 -0.086432 3 6 0 -1.032816 0.586079 -0.128581 4 6 0 -1.716637 1.744339 -0.061048 5 6 0 -3.169753 1.744337 0.061527 6 6 0 -3.853593 0.586074 0.128795 7 6 0 -3.899536 -1.854088 0.206660 8 6 0 -0.986909 -1.854085 -0.207006 9 1 0 0.053141 0.570322 -0.221211 10 1 0 -1.218245 2.711623 -0.095310 11 1 0 -3.668128 2.711622 0.096008 12 1 0 -4.939551 0.570311 0.221417 13 1 0 -4.971644 -1.866057 0.332082 14 1 0 0.085198 -1.866049 -0.332452 15 1 0 -3.466643 -2.843342 0.189547 16 1 0 -1.419824 -2.843335 -0.190141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487377 0.000000 3 C 2.526384 1.473432 0.000000 4 C 2.874804 2.469138 1.346751 0.000000 5 C 2.469135 2.874808 2.438073 1.458276 0.000000 6 C 1.473429 2.526386 2.832495 2.438073 1.346751 7 C 1.343565 2.485853 3.779535 4.217273 3.674549 8 C 2.485869 1.343581 2.441856 3.674570 4.217293 9 H 3.498116 2.187375 1.090014 2.129808 3.441700 10 H 3.961911 3.470516 2.133876 1.088672 2.183717 11 H 3.470513 3.961915 3.393117 2.183717 1.088672 12 H 2.187372 3.498117 3.922413 3.441700 2.129809 13 H 2.136939 3.485945 4.662569 4.876944 4.044126 14 H 3.485961 2.136956 2.702675 4.044153 4.876967 15 H 2.140241 2.769476 4.217303 4.916516 4.599058 16 H 2.769496 2.140258 3.451731 4.599078 4.916536 6 7 8 9 10 6 C 0.000000 7 C 2.441836 0.000000 8 C 3.779552 2.941855 0.000000 9 H 3.922413 4.656661 2.638116 0.000000 10 H 3.393117 5.303416 4.572930 2.493481 0.000000 11 H 2.133876 4.572909 5.303436 4.305072 2.457342 12 H 1.090014 2.638098 4.656675 5.012274 4.305072 13 H 2.702648 1.079486 4.021054 5.611643 5.935134 14 H 4.662588 4.021055 1.079487 2.439120 4.765531 15 H 3.451712 1.079959 2.699067 4.920437 5.999506 16 H 4.217322 2.699080 1.079961 3.718016 5.559424 11 12 13 14 15 11 H 0.000000 12 H 2.493482 0.000000 13 H 4.765504 2.439092 0.000000 14 H 5.935159 5.611659 5.100319 0.000000 15 H 5.559404 3.717997 1.800120 3.720639 0.000000 16 H 5.999526 4.920452 3.720648 1.800119 2.081738 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620441 -0.743692 -0.002508 2 6 0 -0.620461 0.743677 0.002504 3 6 0 0.690251 1.415909 -0.031249 4 6 0 1.848520 0.728853 -0.021071 5 6 0 1.848537 -0.728814 0.021072 6 6 0 0.690283 -1.415896 0.031249 7 6 0 -1.749870 -1.470368 -0.041218 8 6 0 -1.749923 1.470332 0.041214 9 1 0 0.674480 2.505384 -0.061726 10 1 0 2.815799 1.227944 -0.043142 11 1 0 2.815827 -1.227883 0.043148 12 1 0 0.674535 -2.505370 0.061730 13 1 0 -1.761821 -2.549782 -0.044890 14 1 0 -1.761904 2.549747 0.044907 15 1 0 -2.739127 -1.038324 -0.073167 16 1 0 -2.739170 1.038264 0.073183 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2170650 2.3558983 1.3607145 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6693345755 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872907638016E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 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 -0.000055448 -0.000005999 0.000004589 2 6 0.000068170 -0.000019701 -0.000005941 3 6 0.000001621 0.000012672 -0.000001792 4 6 -0.000032306 -0.000003299 -0.000008595 5 6 0.000032224 -0.000002770 0.000008546 6 6 -0.000001679 0.000016041 0.000001642 7 6 0.000025885 -0.000006323 -0.000009430 8 6 -0.000036864 0.000010941 0.000008051 9 1 -0.000001572 -0.000002367 0.000002992 10 1 0.000005930 -0.000000501 -0.000000567 11 1 -0.000005892 -0.000000434 0.000000630 12 1 0.000001411 -0.000002085 -0.000002785 13 1 -0.000004797 -0.000001771 0.000002671 14 1 0.000003430 -0.000000644 -0.000001314 15 1 -0.000008915 0.000002195 0.000002612 16 1 0.000008802 0.000004045 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068170 RMS 0.000016806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037655 RMS 0.000007410 Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.97D-07 DEPred=-4.27D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.02D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 0 0 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00009 0.01275 0.01327 0.01450 0.01463 Eigenvalues --- 0.01720 0.01773 0.01795 0.02089 0.02316 Eigenvalues --- 0.02614 0.04381 0.04524 0.09255 0.15123 Eigenvalues --- 0.16000 0.16000 0.16000 0.16049 0.16078 Eigenvalues --- 0.16494 0.19718 0.22000 0.24497 0.25009 Eigenvalues --- 0.26715 0.33374 0.33654 0.33804 0.33835 Eigenvalues --- 0.36455 0.36688 0.37230 0.37230 0.37403 Eigenvalues --- 0.39934 0.43461 0.43553 0.49919 0.53814 Eigenvalues --- 0.69263 0.83105 Eigenvalue 1 is 8.78D-05 Eigenvector: D4 D2 D3 D1 D15 1 0.37975 0.35605 0.35570 0.33200 -0.25754 D7 D16 D8 D5 D13 1 -0.25733 -0.23773 -0.23752 -0.23427 -0.23414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.65288897D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12669 0.01882 -0.09446 0.02817 -0.07921 Iteration 1 RMS(Cart)= 0.00732023 RMS(Int)= 0.00002786 Iteration 2 RMS(Cart)= 0.00002118 RMS(Int)= 0.00002519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81073 0.00004 0.00001 0.00012 0.00010 2.81084 R2 2.78438 0.00001 -0.00005 0.00004 -0.00002 2.78436 R3 2.53897 0.00000 0.00004 -0.00002 0.00002 2.53899 R4 2.78438 0.00000 -0.00005 0.00004 -0.00003 2.78435 R5 2.53900 -0.00003 0.00001 -0.00003 -0.00001 2.53899 R6 2.54499 0.00000 -0.00001 0.00001 0.00001 2.54500 R7 2.05983 0.00000 0.00000 0.00001 0.00001 2.05984 R8 2.75574 -0.00002 -0.00008 -0.00003 -0.00009 2.75565 R9 2.05729 0.00000 0.00002 0.00000 0.00002 2.05731 R10 2.54499 0.00000 -0.00001 0.00001 0.00001 2.54500 R11 2.05729 0.00000 0.00002 0.00000 0.00002 2.05731 R12 2.05983 0.00000 0.00000 0.00001 0.00001 2.05984 R13 2.03993 0.00001 0.00001 0.00000 0.00001 2.03995 R14 2.04083 -0.00001 0.00002 -0.00002 0.00000 2.04083 R15 2.03994 0.00000 0.00001 0.00000 0.00001 2.03995 R16 2.04083 -0.00001 0.00002 -0.00002 0.00000 2.04083 A1 2.04446 -0.00001 0.00022 -0.00002 0.00009 2.04455 A2 2.14235 -0.00001 -0.00001 -0.00003 0.00001 2.14236 A3 2.09637 0.00002 -0.00020 0.00005 -0.00010 2.09627 A4 2.04445 -0.00001 0.00022 -0.00002 0.00010 2.04455 A5 2.14235 -0.00001 -0.00001 -0.00003 0.00001 2.14236 A6 2.09637 0.00001 -0.00021 0.00005 -0.00010 2.09627 A7 2.13192 0.00000 0.00014 0.00001 0.00009 2.13202 A8 2.03061 0.00000 -0.00006 -0.00001 -0.00004 2.03057 A9 2.12065 0.00000 -0.00008 0.00000 -0.00005 2.12060 A10 2.10618 0.00001 0.00003 0.00001 0.00002 2.10620 A11 2.12953 -0.00001 -0.00003 -0.00005 -0.00006 2.12947 A12 2.04747 0.00000 0.00000 0.00003 0.00004 2.04751 A13 2.10618 0.00001 0.00003 0.00001 0.00002 2.10620 A14 2.04747 0.00000 0.00000 0.00003 0.00004 2.04751 A15 2.12953 -0.00001 -0.00003 -0.00005 -0.00006 2.12947 A16 2.13192 0.00000 0.00014 0.00001 0.00010 2.13202 A17 2.03061 0.00000 -0.00006 -0.00001 -0.00004 2.03057 A18 2.12065 0.00000 -0.00008 0.00000 -0.00005 2.12060 A19 2.15343 0.00000 0.00005 -0.00003 0.00002 2.15345 A20 2.15856 0.00001 0.00006 0.00003 0.00009 2.15865 A21 1.97120 -0.00001 -0.00012 0.00001 -0.00011 1.97109 A22 2.15343 0.00000 0.00005 -0.00004 0.00001 2.15345 A23 2.15856 0.00001 0.00006 0.00003 0.00009 2.15865 A24 1.97119 0.00000 -0.00011 0.00001 -0.00010 1.97109 D1 0.05495 0.00000 -0.00994 -0.00016 -0.01010 0.04485 D2 -3.08202 0.00000 -0.01073 -0.00016 -0.01090 -3.09292 D3 -3.08203 0.00000 -0.01072 -0.00017 -0.01089 -3.09292 D4 0.06419 0.00000 -0.01151 -0.00018 -0.01169 0.05250 D5 -0.03887 0.00000 0.00705 0.00005 0.00710 -0.03177 D6 3.10619 0.00000 0.00643 -0.00001 0.00643 3.11262 D7 3.09823 0.00000 0.00780 0.00006 0.00787 3.10610 D8 -0.03989 0.00000 0.00719 0.00001 0.00720 -0.03269 D9 -3.14121 0.00000 -0.00010 -0.00003 -0.00013 -3.14134 D10 0.00183 0.00000 -0.00029 -0.00003 -0.00032 0.00150 D11 0.00514 0.00000 -0.00090 -0.00005 -0.00095 0.00419 D12 -3.13501 0.00000 -0.00110 -0.00004 -0.00114 -3.13615 D13 -0.03887 0.00000 0.00704 0.00006 0.00710 -0.03177 D14 3.10620 0.00000 0.00643 -0.00001 0.00642 3.11262 D15 3.09823 0.00000 0.00781 0.00006 0.00787 3.10610 D16 -0.03989 0.00000 0.00720 0.00000 0.00720 -0.03269 D17 -3.14123 0.00000 -0.00001 -0.00008 -0.00009 -3.14132 D18 0.00185 0.00000 -0.00037 0.00001 -0.00036 0.00149 D19 0.00512 0.00000 -0.00083 -0.00008 -0.00091 0.00421 D20 -3.13499 0.00000 -0.00119 0.00000 -0.00118 -3.13617 D21 0.00269 0.00000 -0.00052 0.00016 -0.00036 0.00233 D22 -3.13842 0.00000 -0.00059 0.00002 -0.00057 -3.13899 D23 3.14064 0.00000 0.00012 0.00022 0.00035 3.14098 D24 -0.00047 0.00000 0.00005 0.00009 0.00014 -0.00033 D25 0.01672 0.00000 -0.00298 -0.00027 -0.00325 0.01347 D26 -3.12533 0.00000 -0.00291 -0.00014 -0.00306 -3.12839 D27 -3.12534 0.00000 -0.00291 -0.00014 -0.00305 -3.12839 D28 0.01580 0.00000 -0.00285 -0.00001 -0.00286 0.01294 D29 0.00269 0.00000 -0.00052 0.00016 -0.00036 0.00233 D30 3.14064 0.00000 0.00012 0.00022 0.00034 3.14098 D31 -3.13842 0.00000 -0.00059 0.00003 -0.00056 -3.13899 D32 -0.00047 0.00000 0.00005 0.00008 0.00014 -0.00033 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.025287 0.001800 NO RMS Displacement 0.007320 0.001200 NO Predicted change in Energy=-1.006826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181963 -0.724601 0.085776 2 6 0 -1.704469 -0.724596 -0.085877 3 6 0 -1.033338 0.586212 -0.134097 4 6 0 -1.716989 1.744477 -0.064852 5 6 0 -3.169395 1.744476 0.065331 6 6 0 -3.853069 0.586208 0.134303 7 6 0 -3.900502 -1.854240 0.198982 8 6 0 -0.985952 -1.854220 -0.199345 9 1 0 0.052155 0.570528 -0.232068 10 1 0 -1.218860 2.711761 -0.103100 11 1 0 -3.667505 2.711761 0.103808 12 1 0 -4.938562 0.570523 0.232271 13 1 0 -4.972707 -1.866213 0.323632 14 1 0 0.086254 -1.866184 -0.323982 15 1 0 -3.468394 -2.843725 0.176180 16 1 0 -1.418077 -2.843702 -0.176760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487432 0.000000 3 C 2.526493 1.473417 0.000000 4 C 2.874924 2.469194 1.346756 0.000000 5 C 2.469194 2.874924 2.438050 1.458229 0.000000 6 C 1.473417 2.526493 2.832477 2.438050 1.346756 7 C 1.343576 2.485921 3.779865 4.217594 3.674662 8 C 2.485919 1.343574 2.441764 3.674660 4.217593 9 H 3.498272 2.187338 1.090018 2.129786 3.441654 10 H 3.962074 3.470541 2.133855 1.088684 2.183711 11 H 3.470542 3.962075 3.393139 2.183711 1.088684 12 H 2.187338 3.498272 3.922403 3.441654 2.129786 13 H 2.136964 3.486025 4.662889 4.877264 4.044221 14 H 3.486023 2.136962 2.702552 4.044219 4.877262 15 H 2.140304 2.769624 4.217848 4.917023 4.599269 16 H 2.769622 2.140302 3.451688 4.599267 4.917021 6 7 8 9 10 6 C 0.000000 7 C 2.441766 0.000000 8 C 3.779863 2.941643 0.000000 9 H 3.922404 4.657124 2.637829 0.000000 10 H 3.393139 5.303850 4.572930 2.493389 0.000000 11 H 2.133855 4.572932 5.303848 4.305062 2.457371 12 H 1.090018 2.637831 4.657123 5.012272 4.305062 13 H 2.702554 1.079493 4.020928 5.612107 5.935597 14 H 4.662887 4.020928 1.079492 2.438684 4.765468 15 H 3.451690 1.079962 2.698640 4.921185 6.000152 16 H 4.217846 2.698638 1.079962 3.717743 5.559521 11 12 13 14 15 11 H 0.000000 12 H 2.493389 0.000000 13 H 4.765471 2.438687 0.000000 14 H 5.935595 5.612106 5.100244 0.000000 15 H 5.559523 3.717745 1.800063 3.720387 0.000000 16 H 6.000150 4.921184 3.720385 1.800064 2.080473 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620439 -0.743713 -0.002027 2 6 0 -0.620438 0.743714 0.002030 3 6 0 0.690371 1.416008 -0.025536 4 6 0 1.848637 0.728911 -0.017162 5 6 0 1.848636 -0.728914 0.017160 6 6 0 0.690369 -1.416009 0.025537 7 6 0 -1.750072 -1.470435 -0.033670 8 6 0 -1.750068 1.470437 0.033672 9 1 0 0.674687 2.505626 -0.050517 10 1 0 2.815921 1.228180 -0.035180 11 1 0 2.815920 -1.228184 0.035174 12 1 0 0.674684 -2.505627 0.050518 13 1 0 -1.762041 -2.549857 -0.036697 14 1 0 -1.762035 2.549859 0.036684 15 1 0 -2.739555 -1.038513 -0.059824 16 1 0 -2.739552 1.038517 0.059812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2172887 2.3558879 1.3605041 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6682414217 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906458421E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 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 -0.000021229 -0.000014314 0.000005134 2 6 0.000019557 -0.000012355 -0.000005349 3 6 -0.000001024 0.000019036 0.000001468 4 6 -0.000005403 -0.000004128 0.000005775 5 6 0.000005424 -0.000004147 -0.000005767 6 6 0.000001148 0.000018643 -0.000001403 7 6 0.000022436 -0.000006518 -0.000003470 8 6 -0.000021038 -0.000008653 0.000005390 9 1 0.000000150 -0.000000644 -0.000001745 10 1 0.000001348 -0.000002069 -0.000002138 11 1 -0.000001354 -0.000002069 0.000002085 12 1 -0.000000159 -0.000000685 0.000001646 13 1 -0.000002945 0.000002722 -0.000000226 14 1 0.000003081 0.000002568 -0.000000586 15 1 -0.000001606 0.000006400 -0.000000512 16 1 0.000001616 0.000006213 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022436 RMS 0.000008381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017046 RMS 0.000004945 Search for a local minimum. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.18D-07 DEPred=-1.01D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.05D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 0 0 0 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00005 0.01240 0.01327 0.01454 0.01463 Eigenvalues --- 0.01735 0.01773 0.01795 0.02089 0.02325 Eigenvalues --- 0.02750 0.04374 0.04540 0.08418 0.14924 Eigenvalues --- 0.16000 0.16000 0.16000 0.16058 0.16108 Eigenvalues --- 0.16479 0.19732 0.22000 0.24509 0.25010 Eigenvalues --- 0.26481 0.33321 0.33654 0.33804 0.33830 Eigenvalues --- 0.36284 0.36734 0.37230 0.37230 0.37404 Eigenvalues --- 0.40104 0.43403 0.43462 0.53104 0.55461 Eigenvalues --- 0.68983 0.81931 Eigenvalue 1 is 4.88D-05 Eigenvector: D4 D2 D3 D1 D7 1 0.38221 0.35567 0.35558 0.32905 -0.25843 D15 D16 D8 D5 D13 1 -0.25841 -0.23934 -0.23925 -0.23262 -0.23252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.05204697D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00754 -0.01410 0.04717 0.09290 -0.13350 Iteration 1 RMS(Cart)= 0.00399323 RMS(Int)= 0.00002030 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00001999 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81084 0.00000 0.00001 0.00001 0.00001 2.81085 R2 2.78436 0.00001 -0.00004 0.00004 -0.00002 2.78434 R3 2.53899 -0.00001 -0.00001 0.00002 0.00001 2.53901 R4 2.78435 0.00001 -0.00004 0.00003 -0.00002 2.78434 R5 2.53899 -0.00001 0.00001 0.00000 0.00001 2.53900 R6 2.54500 -0.00001 -0.00001 0.00000 0.00000 2.54500 R7 2.05984 0.00000 -0.00001 0.00001 0.00000 2.05984 R8 2.75565 0.00000 -0.00004 -0.00002 -0.00004 2.75561 R9 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R10 2.54500 -0.00001 -0.00001 0.00000 0.00000 2.54500 R11 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R12 2.05984 0.00000 -0.00001 0.00001 0.00000 2.05984 R13 2.03995 0.00000 0.00000 0.00001 0.00001 2.03995 R14 2.04083 -0.00001 0.00001 -0.00002 0.00000 2.04083 R15 2.03995 0.00000 0.00000 0.00001 0.00001 2.03995 R16 2.04083 -0.00001 0.00002 -0.00002 0.00000 2.04083 A1 2.04455 0.00000 0.00013 0.00000 0.00005 2.04460 A2 2.14236 -0.00002 0.00000 -0.00007 -0.00002 2.14234 A3 2.09627 0.00002 -0.00013 0.00007 -0.00002 2.09625 A4 2.04455 0.00000 0.00013 0.00000 0.00005 2.04460 A5 2.14236 -0.00002 0.00000 -0.00007 -0.00003 2.14234 A6 2.09627 0.00002 -0.00013 0.00007 -0.00002 2.09624 A7 2.13202 0.00000 0.00009 0.00000 0.00004 2.13206 A8 2.03057 0.00000 -0.00004 0.00000 -0.00002 2.03055 A9 2.12060 0.00000 -0.00005 0.00000 -0.00002 2.12057 A10 2.10620 0.00000 0.00002 0.00001 0.00001 2.10621 A11 2.12947 0.00000 -0.00001 -0.00003 -0.00003 2.12945 A12 2.04751 0.00000 -0.00001 0.00002 0.00002 2.04753 A13 2.10620 0.00000 0.00002 0.00001 0.00001 2.10621 A14 2.04751 0.00000 -0.00001 0.00002 0.00002 2.04753 A15 2.12947 0.00000 -0.00001 -0.00003 -0.00003 2.12945 A16 2.13202 0.00000 0.00009 0.00000 0.00004 2.13206 A17 2.03057 0.00000 -0.00004 0.00000 -0.00002 2.03055 A18 2.12060 0.00000 -0.00005 0.00000 -0.00002 2.12057 A19 2.15345 0.00000 0.00002 -0.00002 0.00000 2.15344 A20 2.15865 0.00000 0.00001 0.00002 0.00003 2.15868 A21 1.97109 0.00000 -0.00003 0.00000 -0.00003 1.97106 A22 2.15345 0.00000 0.00002 -0.00002 0.00000 2.15344 A23 2.15865 0.00000 0.00001 0.00002 0.00003 2.15868 A24 1.97109 0.00000 -0.00003 0.00001 -0.00003 1.97107 D1 0.04485 0.00000 -0.00511 -0.00037 -0.00548 0.03937 D2 -3.09292 0.00000 -0.00551 -0.00041 -0.00592 -3.09884 D3 -3.09292 0.00000 -0.00550 -0.00043 -0.00592 -3.09884 D4 0.05250 0.00000 -0.00589 -0.00047 -0.00637 0.04613 D5 -0.03177 0.00000 0.00363 0.00025 0.00388 -0.02789 D6 3.11262 0.00000 0.00328 0.00031 0.00359 3.11621 D7 3.10610 0.00000 0.00400 0.00031 0.00431 3.11041 D8 -0.03269 0.00000 0.00365 0.00036 0.00402 -0.02868 D9 -3.14134 0.00000 -0.00010 0.00011 0.00001 -3.14132 D10 0.00150 0.00000 -0.00014 0.00000 -0.00014 0.00137 D11 0.00419 0.00000 -0.00050 0.00005 -0.00044 0.00375 D12 -3.13615 0.00000 -0.00053 -0.00006 -0.00059 -3.13675 D13 -0.03177 0.00000 0.00362 0.00025 0.00388 -0.02789 D14 3.11262 0.00000 0.00328 0.00031 0.00359 3.11621 D15 3.10610 0.00000 0.00401 0.00030 0.00431 3.11041 D16 -0.03269 0.00000 0.00366 0.00036 0.00402 -0.02867 D17 -3.14132 0.00000 -0.00002 0.00003 0.00002 -3.14130 D18 0.00149 0.00000 -0.00021 0.00007 -0.00014 0.00135 D19 0.00421 0.00000 -0.00043 -0.00001 -0.00044 0.00377 D20 -3.13617 0.00000 -0.00062 0.00002 -0.00060 -3.13677 D21 0.00233 0.00000 -0.00028 0.00001 -0.00027 0.00206 D22 -3.13899 0.00000 -0.00031 0.00005 -0.00026 -3.13925 D23 3.14098 0.00000 0.00009 -0.00006 0.00003 3.14101 D24 -0.00033 0.00000 0.00006 -0.00001 0.00004 -0.00029 D25 0.01347 0.00000 -0.00151 -0.00014 -0.00166 0.01181 D26 -3.12839 0.00000 -0.00149 -0.00018 -0.00167 -3.13006 D27 -3.12839 0.00000 -0.00148 -0.00018 -0.00167 -3.13006 D28 0.01294 0.00000 -0.00146 -0.00022 -0.00168 0.01126 D29 0.00233 0.00000 -0.00029 0.00001 -0.00028 0.00205 D30 3.14098 0.00000 0.00008 -0.00005 0.00003 3.14101 D31 -3.13899 0.00000 -0.00031 0.00005 -0.00027 -3.13925 D32 -0.00033 0.00000 0.00006 -0.00001 0.00004 -0.00029 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.013710 0.001800 NO RMS Displacement 0.003993 0.001200 NO Predicted change in Energy=-4.458162D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182001 -0.724567 0.085468 2 6 0 -1.704431 -0.724561 -0.085569 3 6 0 -1.033633 0.586282 -0.137083 4 6 0 -1.717185 1.744547 -0.066881 5 6 0 -3.169198 1.744546 0.067361 6 6 0 -3.852772 0.586278 0.137291 7 6 0 -3.900976 -1.854319 0.194799 8 6 0 -0.985479 -1.854297 -0.195163 9 1 0 0.051587 0.570630 -0.238050 10 1 0 -1.219221 2.711830 -0.107335 11 1 0 -3.667143 2.711829 0.108042 12 1 0 -4.937993 0.570624 0.238253 13 1 0 -4.973242 -1.866316 0.318952 14 1 0 0.086789 -1.866286 -0.319302 15 1 0 -3.469240 -2.843888 0.168926 16 1 0 -1.417233 -2.843865 -0.169505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487436 0.000000 3 C 2.526527 1.473409 0.000000 4 C 2.874964 2.469212 1.346755 0.000000 5 C 2.469212 2.874964 2.438033 1.458205 0.000000 6 C 1.473409 2.526527 2.832459 2.438034 1.346755 7 C 1.343584 2.485914 3.779991 4.217731 3.674720 8 C 2.485911 1.343580 2.441745 3.674715 4.217727 9 H 3.498327 2.187320 1.090019 2.129773 3.441629 10 H 3.962134 3.470545 2.133842 1.088688 2.183705 11 H 3.470546 3.962133 3.393141 2.183705 1.088688 12 H 2.187321 3.498327 3.922391 3.441629 2.129773 13 H 2.136973 3.486025 4.663017 4.877408 4.044280 14 H 3.486021 2.136968 2.702524 4.044274 4.877403 15 H 2.140325 2.769633 4.218043 4.917219 4.599355 16 H 2.769628 2.140321 3.451682 4.599350 4.917214 6 7 8 9 10 6 C 0.000000 7 C 2.441750 0.000000 8 C 3.779987 2.941461 0.000000 9 H 3.922391 4.657305 2.637730 0.000000 10 H 3.393141 5.304037 4.572949 2.493346 0.000000 11 H 2.133842 4.572954 5.304033 4.305051 2.457378 12 H 1.090019 2.637734 4.657302 5.012262 4.305051 13 H 2.702530 1.079496 4.020785 5.612296 5.935808 14 H 4.663013 4.020785 1.079496 2.438524 4.765473 15 H 3.451686 1.079960 2.698318 4.921462 6.000409 16 H 4.218039 2.698314 1.079960 3.717648 5.559570 11 12 13 14 15 11 H 0.000000 12 H 2.493346 0.000000 13 H 4.765479 2.438531 0.000000 14 H 5.935803 5.612293 5.100125 0.000000 15 H 5.559574 3.717652 1.800049 3.720136 0.000000 16 H 6.000405 4.921458 3.720134 1.800050 2.079728 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620424 -0.743714 -0.001771 2 6 0 -0.620419 0.743718 0.001775 3 6 0 0.690426 1.416050 -0.022431 4 6 0 1.848691 0.728943 -0.015069 5 6 0 1.848687 -0.728951 0.015068 6 6 0 0.690419 -1.416054 0.022431 7 6 0 -1.750171 -1.470430 -0.029568 8 6 0 -1.750160 1.470437 0.029571 9 1 0 0.674776 2.505738 -0.044326 10 1 0 2.815975 1.228296 -0.030840 11 1 0 2.815969 -1.228309 0.030837 12 1 0 0.674764 -2.505741 0.044326 13 1 0 -1.762167 -2.549856 -0.032175 14 1 0 -1.762149 2.549863 0.032161 15 1 0 -2.739738 -1.038527 -0.052598 16 1 0 -2.739729 1.038539 0.052584 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2174845 2.3558650 1.3604182 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6681794417 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906002491E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0035 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 -0.000017259 -0.000020914 0.000004749 2 6 0.000014151 -0.000017394 -0.000004543 3 6 0.000002652 0.000015954 -0.000000886 4 6 0.000004736 -0.000000168 0.000000335 5 6 -0.000004804 -0.000000366 -0.000000310 6 6 -0.000002537 0.000015313 0.000000460 7 6 0.000015264 -0.000001708 -0.000002651 8 6 -0.000012544 -0.000005864 0.000004666 9 1 0.000001403 -0.000000142 0.000000191 10 1 0.000000176 -0.000001766 -0.000000079 11 1 -0.000000180 -0.000001792 0.000000128 12 1 -0.000001362 -0.000000194 -0.000000159 13 1 -0.000001362 0.000003596 0.000000725 14 1 0.000001653 0.000003307 -0.000001649 15 1 0.000000701 0.000006279 -0.000001926 16 1 -0.000000689 0.000005859 0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020914 RMS 0.000007083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014996 RMS 0.000004271 Search for a local minimum. Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.56D-08 DEPred=-4.46D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.67D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 0 0 0 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00004 0.01155 0.01327 0.01463 0.01483 Eigenvalues --- 0.01773 0.01791 0.01799 0.02089 0.02327 Eigenvalues --- 0.02790 0.04309 0.04518 0.08807 0.14892 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.16097 Eigenvalues --- 0.16400 0.19671 0.22000 0.24511 0.25010 Eigenvalues --- 0.26185 0.33266 0.33654 0.33804 0.33806 Eigenvalues --- 0.35568 0.36720 0.37230 0.37230 0.37405 Eigenvalues --- 0.40247 0.42033 0.43462 0.49408 0.57248 Eigenvalues --- 0.69402 0.83652 Eigenvalue 1 is 3.67D-05 Eigenvector: D4 D2 D3 D1 D15 1 0.38330 0.35620 0.35619 0.32910 -0.25902 D7 D8 D16 D13 D5 1 -0.25897 -0.23847 -0.23839 -0.23266 -0.23262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.03716274D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.21568 -0.61436 -0.62500 0.05438 -0.03071 Iteration 1 RMS(Cart)= 0.01071104 RMS(Int)= 0.00002863 Iteration 2 RMS(Cart)= 0.00004532 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81085 0.00001 0.00007 -0.00001 0.00005 2.81089 R2 2.78434 0.00001 -0.00004 0.00003 -0.00001 2.78433 R3 2.53901 -0.00001 0.00004 -0.00004 0.00000 2.53901 R4 2.78434 0.00001 -0.00004 0.00004 0.00000 2.78433 R5 2.53900 -0.00001 -0.00001 0.00006 0.00005 2.53905 R6 2.54500 0.00000 0.00000 0.00001 0.00001 2.54501 R7 2.05984 0.00000 0.00001 0.00001 0.00002 2.05986 R8 2.75561 0.00001 -0.00011 0.00004 -0.00006 2.75555 R9 2.05732 0.00000 0.00002 -0.00001 0.00001 2.05733 R10 2.54500 0.00000 0.00000 0.00000 0.00001 2.54501 R11 2.05732 0.00000 0.00002 -0.00001 0.00001 2.05733 R12 2.05984 0.00000 0.00001 0.00001 0.00002 2.05986 R13 2.03995 0.00000 0.00002 -0.00001 0.00001 2.03996 R14 2.04083 -0.00001 0.00000 -0.00001 -0.00001 2.04082 R15 2.03995 0.00000 0.00001 0.00000 0.00001 2.03996 R16 2.04083 -0.00001 0.00000 -0.00001 -0.00001 2.04082 A1 2.04460 0.00000 0.00012 0.00002 0.00009 2.04469 A2 2.14234 -0.00001 -0.00002 0.00001 0.00001 2.14235 A3 2.09625 0.00001 -0.00010 -0.00003 -0.00010 2.09614 A4 2.04460 0.00000 0.00013 0.00001 0.00009 2.04469 A5 2.14234 -0.00001 -0.00002 0.00001 0.00001 2.14235 A6 2.09624 0.00001 -0.00011 -0.00001 -0.00010 2.09615 A7 2.13206 0.00000 0.00012 0.00001 0.00010 2.13216 A8 2.03055 0.00000 -0.00005 0.00000 -0.00003 2.03052 A9 2.12057 0.00000 -0.00007 -0.00001 -0.00007 2.12051 A10 2.10621 0.00000 0.00002 0.00000 0.00001 2.10622 A11 2.12945 0.00000 -0.00007 0.00001 -0.00005 2.12940 A12 2.04753 0.00000 0.00005 -0.00001 0.00004 2.04757 A13 2.10621 0.00000 0.00002 0.00000 0.00001 2.10622 A14 2.04753 0.00000 0.00005 -0.00001 0.00004 2.04757 A15 2.12945 0.00000 -0.00007 0.00001 -0.00005 2.12940 A16 2.13206 0.00000 0.00012 0.00001 0.00010 2.13216 A17 2.03055 0.00000 -0.00005 0.00000 -0.00003 2.03052 A18 2.12057 0.00000 -0.00007 -0.00001 -0.00006 2.12051 A19 2.15344 0.00000 0.00001 -0.00003 -0.00002 2.15343 A20 2.15868 0.00000 0.00009 -0.00005 0.00004 2.15872 A21 1.97106 0.00000 -0.00009 0.00007 -0.00002 1.97104 A22 2.15344 0.00000 0.00000 -0.00002 -0.00001 2.15343 A23 2.15868 0.00000 0.00008 -0.00004 0.00004 2.15872 A24 1.97107 0.00000 -0.00009 0.00006 -0.00003 1.97104 D1 0.03937 0.00000 -0.01340 -0.00130 -0.01470 0.02467 D2 -3.09884 0.00000 -0.01448 -0.00144 -0.01592 -3.11476 D3 -3.09884 0.00000 -0.01447 -0.00145 -0.01592 -3.11476 D4 0.04613 0.00000 -0.01555 -0.00160 -0.01714 0.02899 D5 -0.02789 0.00000 0.00946 0.00093 0.01039 -0.01751 D6 3.11621 0.00000 0.00865 0.00083 0.00948 3.12569 D7 3.11041 0.00000 0.01050 0.00108 0.01158 3.12199 D8 -0.02868 0.00000 0.00969 0.00098 0.01067 -0.01801 D9 -3.14132 0.00000 -0.00007 -0.00006 -0.00013 -3.14145 D10 0.00137 0.00000 -0.00038 -0.00014 -0.00052 0.00085 D11 0.00375 0.00000 -0.00117 -0.00022 -0.00139 0.00236 D12 -3.13675 0.00000 -0.00148 -0.00030 -0.00178 -3.13852 D13 -0.02789 0.00000 0.00945 0.00094 0.01039 -0.01751 D14 3.11621 0.00000 0.00865 0.00083 0.00948 3.12568 D15 3.11041 0.00000 0.01050 0.00108 0.01158 3.12199 D16 -0.02867 0.00000 0.00970 0.00097 0.01067 -0.01801 D17 -3.14130 0.00000 -0.00004 -0.00009 -0.00013 -3.14143 D18 0.00135 0.00000 -0.00041 -0.00011 -0.00052 0.00083 D19 0.00377 0.00000 -0.00114 -0.00024 -0.00138 0.00238 D20 -3.13677 0.00000 -0.00152 -0.00026 -0.00178 -3.13854 D21 0.00206 0.00000 -0.00058 -0.00011 -0.00069 0.00136 D22 -3.13925 0.00000 -0.00070 -0.00012 -0.00082 -3.14007 D23 3.14101 0.00000 0.00026 0.00001 0.00026 3.14128 D24 -0.00029 0.00000 0.00014 0.00000 0.00014 -0.00015 D25 0.01181 0.00000 -0.00417 -0.00034 -0.00451 0.00730 D26 -3.13006 0.00000 -0.00406 -0.00033 -0.00439 -3.13445 D27 -3.13006 0.00000 -0.00406 -0.00033 -0.00439 -3.13445 D28 0.01126 0.00000 -0.00395 -0.00032 -0.00427 0.00699 D29 0.00205 0.00000 -0.00059 -0.00010 -0.00069 0.00136 D30 3.14101 0.00000 0.00026 0.00000 0.00026 3.14127 D31 -3.13925 0.00000 -0.00070 -0.00011 -0.00081 -3.14007 D32 -0.00029 0.00000 0.00014 0.00000 0.00014 -0.00015 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.037097 0.001800 NO RMS Displacement 0.010711 0.001200 NO Predicted change in Energy=-6.857137D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182107 -0.724535 0.084658 2 6 0 -1.704327 -0.724531 -0.084760 3 6 0 -1.034457 0.586406 -0.145123 4 6 0 -1.717733 1.744684 -0.072359 5 6 0 -3.168658 1.744680 0.072839 6 6 0 -3.851953 0.586397 0.145330 7 6 0 -3.902323 -1.854456 0.183579 8 6 0 -0.984123 -1.854462 -0.183946 9 1 0 0.050012 0.570832 -0.254003 10 1 0 -1.220254 2.711963 -0.118631 11 1 0 -3.666121 2.711955 0.119340 12 1 0 -4.936422 0.570815 0.254208 13 1 0 -4.974729 -1.866416 0.306569 14 1 0 0.088286 -1.866419 -0.306920 15 1 0 -3.471633 -2.844221 0.149295 16 1 0 -1.414829 -2.844228 -0.149875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487460 0.000000 3 C 2.526612 1.473406 0.000000 4 C 2.875081 2.469283 1.346762 0.000000 5 C 2.469280 2.875083 2.438015 1.458172 0.000000 6 C 1.473403 2.526613 2.832428 2.438015 1.346761 7 C 1.343584 2.485945 3.780279 4.218027 3.674821 8 C 2.485964 1.343605 2.441696 3.674846 4.218051 9 H 3.498466 2.187307 1.090032 2.129752 3.441595 10 H 3.962286 3.470585 2.133826 1.088694 2.183707 11 H 3.470582 3.962289 3.393163 2.183707 1.088694 12 H 2.187304 3.498465 3.922376 3.441595 2.129752 13 H 2.136967 3.486053 4.663271 4.877669 4.044321 14 H 3.486073 2.136989 2.702421 4.044352 4.877697 15 H 2.140344 2.769700 4.218496 4.917657 4.599527 16 H 2.769725 2.140366 3.451660 4.599552 4.917682 6 7 8 9 10 6 C 0.000000 7 C 2.441673 0.000000 8 C 3.780300 2.941252 0.000000 9 H 3.922377 4.657730 2.637498 0.000000 10 H 3.393162 5.304433 4.572992 2.493258 0.000000 11 H 2.133825 4.572968 5.304457 4.305047 2.457417 12 H 1.090032 2.637478 4.657748 5.012265 4.305047 13 H 2.702390 1.079501 4.020657 5.612703 5.936196 14 H 4.663295 4.020658 1.079503 2.438126 4.765428 15 H 3.451637 1.079955 2.697847 4.922115 6.000972 16 H 4.218520 2.697863 1.079956 3.717424 5.559685 11 12 13 14 15 11 H 0.000000 12 H 2.493258 0.000000 13 H 4.765395 2.438094 0.000000 14 H 5.936226 5.612723 5.100048 0.000000 15 H 5.559660 3.717402 1.800037 3.719846 0.000000 16 H 6.000997 4.922136 3.719858 1.800036 2.078448 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620403 -0.743739 -0.001095 2 6 0 -0.620426 0.743720 0.001099 3 6 0 0.690501 1.416152 -0.014082 4 6 0 1.848791 0.729049 -0.009427 5 6 0 1.848810 -0.729002 0.009426 6 6 0 0.690539 -1.416135 0.014083 7 6 0 -1.750310 -1.470530 -0.018547 8 6 0 -1.750372 1.470489 0.018550 9 1 0 0.674909 2.505986 -0.027824 10 1 0 2.816061 1.228593 -0.019268 11 1 0 2.816093 -1.228521 0.019264 12 1 0 0.674975 -2.505970 0.027822 13 1 0 -1.762249 -2.549964 -0.020185 14 1 0 -1.762348 2.549924 0.020169 15 1 0 -2.740080 -1.038734 -0.033019 16 1 0 -2.740132 1.038665 0.033004 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177211 2.3558343 1.3602187 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671122716 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905248416E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 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 0.000007992 -0.000011556 0.000002773 2 6 0.000008484 -0.000030132 -0.000005550 3 6 0.000002023 0.000016976 -0.000002088 4 6 0.000020452 -0.000007263 0.000002120 5 6 -0.000020285 -0.000006434 -0.000002114 6 6 -0.000002585 0.000020745 0.000002059 7 6 0.000004215 -0.000008182 -0.000000038 8 6 -0.000017271 0.000013806 0.000004728 9 1 -0.000001724 -0.000000174 -0.000000067 10 1 -0.000003117 -0.000002060 0.000000973 11 1 0.000003146 -0.000001950 -0.000001008 12 1 0.000001414 0.000000134 -0.000000024 13 1 -0.000000375 0.000002466 -0.000000399 14 1 -0.000001763 0.000004002 -0.000000386 15 1 0.000004116 0.000003636 -0.000002032 16 1 -0.000004723 0.000005987 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030132 RMS 0.000008704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033143 RMS 0.000006243 Search for a local minimum. Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.54D-08 DEPred=-6.86D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.47D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 0 0 0 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00003 0.01047 0.01327 0.01463 0.01470 Eigenvalues --- 0.01750 0.01773 0.01795 0.02089 0.02313 Eigenvalues --- 0.02808 0.04297 0.04515 0.09070 0.14920 Eigenvalues --- 0.16000 0.16000 0.16000 0.16055 0.16132 Eigenvalues --- 0.16329 0.19659 0.22000 0.24516 0.25011 Eigenvalues --- 0.25890 0.33083 0.33654 0.33750 0.33804 Eigenvalues --- 0.35225 0.36755 0.37230 0.37230 0.37406 Eigenvalues --- 0.39527 0.42077 0.43463 0.47794 0.61266 Eigenvalues --- 0.69081 0.84226 Eigenvalue 1 is 2.83D-05 Eigenvector: D4 D2 D3 D1 D7 1 0.38372 0.35605 0.35604 0.32837 -0.25930 D15 D16 D8 D5 D13 1 -0.25927 -0.23920 -0.23919 -0.23240 -0.23236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.58260433D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17888 0.92623 -0.93082 -0.24117 0.06687 Iteration 1 RMS(Cart)= 0.00718290 RMS(Int)= 0.00001500 Iteration 2 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81089 -0.00001 0.00002 -0.00001 0.00000 2.81090 R2 2.78433 0.00001 -0.00001 0.00003 0.00002 2.78435 R3 2.53901 0.00000 0.00003 -0.00001 0.00002 2.53903 R4 2.78433 0.00001 -0.00001 0.00003 0.00001 2.78435 R5 2.53905 -0.00003 0.00000 -0.00002 -0.00001 2.53903 R6 2.54501 -0.00001 0.00000 -0.00001 -0.00001 2.54500 R7 2.05986 0.00000 0.00002 -0.00001 0.00001 2.05987 R8 2.75555 0.00001 -0.00006 0.00003 -0.00001 2.75553 R9 2.05733 0.00000 0.00001 -0.00001 0.00000 2.05733 R10 2.54501 -0.00001 0.00000 -0.00001 -0.00001 2.54500 R11 2.05733 0.00000 0.00001 -0.00001 0.00000 2.05733 R12 2.05986 0.00000 0.00002 -0.00001 0.00001 2.05987 R13 2.03996 0.00000 0.00001 0.00000 0.00001 2.03997 R14 2.04082 0.00000 -0.00001 -0.00001 -0.00001 2.04081 R15 2.03996 0.00000 0.00000 0.00000 0.00001 2.03997 R16 2.04082 0.00000 -0.00001 -0.00001 -0.00001 2.04081 A1 2.04469 0.00000 0.00006 0.00002 0.00004 2.04473 A2 2.14235 -0.00001 -0.00001 -0.00002 -0.00001 2.14234 A3 2.09614 0.00001 -0.00005 0.00000 -0.00003 2.09612 A4 2.04469 0.00000 0.00007 0.00002 0.00004 2.04473 A5 2.14235 -0.00001 -0.00001 -0.00002 -0.00001 2.14234 A6 2.09615 0.00001 -0.00005 0.00000 -0.00003 2.09612 A7 2.13216 0.00000 0.00007 -0.00002 0.00003 2.13218 A8 2.03052 0.00000 -0.00002 0.00001 -0.00001 2.03051 A9 2.12051 0.00000 -0.00005 0.00002 -0.00002 2.12049 A10 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A11 2.12940 0.00000 -0.00004 0.00002 -0.00002 2.12938 A12 2.04757 0.00000 0.00003 -0.00003 0.00001 2.04758 A13 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A14 2.04757 0.00000 0.00003 -0.00003 0.00001 2.04758 A15 2.12940 0.00000 -0.00004 0.00002 -0.00002 2.12938 A16 2.13216 0.00000 0.00008 -0.00002 0.00003 2.13218 A17 2.03052 0.00000 -0.00002 0.00001 -0.00001 2.03051 A18 2.12051 0.00000 -0.00005 0.00002 -0.00002 2.12049 A19 2.15343 0.00000 -0.00002 0.00001 -0.00001 2.15342 A20 2.15872 -0.00001 0.00002 0.00000 0.00002 2.15874 A21 1.97104 0.00001 0.00000 -0.00001 -0.00001 1.97103 A22 2.15343 0.00000 -0.00002 0.00001 -0.00001 2.15342 A23 2.15872 -0.00001 0.00002 0.00000 0.00002 2.15874 A24 1.97104 0.00001 0.00000 -0.00001 -0.00001 1.97103 D1 0.02467 0.00000 -0.00932 -0.00051 -0.00983 0.01484 D2 -3.11476 0.00000 -0.01010 -0.00059 -0.01069 -3.12545 D3 -3.11476 0.00000 -0.01010 -0.00059 -0.01069 -3.12545 D4 0.02899 0.00000 -0.01088 -0.00066 -0.01155 0.01744 D5 -0.01751 0.00000 0.00658 0.00038 0.00696 -0.01054 D6 3.12569 0.00000 0.00605 0.00030 0.00635 3.13203 D7 3.12199 0.00000 0.00735 0.00046 0.00780 3.12979 D8 -0.01801 0.00000 0.00681 0.00038 0.00718 -0.01082 D9 -3.14145 0.00000 -0.00001 -0.00002 -0.00004 -3.14149 D10 0.00085 0.00000 -0.00027 -0.00005 -0.00032 0.00053 D11 0.00236 0.00000 -0.00082 -0.00011 -0.00092 0.00144 D12 -3.13852 0.00000 -0.00108 -0.00013 -0.00121 -3.13973 D13 -0.01751 0.00000 0.00658 0.00038 0.00696 -0.01054 D14 3.12568 0.00000 0.00605 0.00030 0.00635 3.13203 D15 3.12199 0.00000 0.00734 0.00046 0.00780 3.12979 D16 -0.01801 0.00000 0.00681 0.00038 0.00718 -0.01082 D17 -3.14143 0.00000 -0.00003 -0.00003 -0.00005 -3.14148 D18 0.00083 0.00000 -0.00026 -0.00005 -0.00031 0.00052 D19 0.00238 0.00000 -0.00083 -0.00011 -0.00094 0.00144 D20 -3.13854 0.00000 -0.00106 -0.00013 -0.00119 -3.13974 D21 0.00136 0.00000 -0.00044 -0.00008 -0.00052 0.00085 D22 -3.14007 0.00000 -0.00046 -0.00010 -0.00056 -3.14063 D23 3.14128 0.00000 0.00013 0.00000 0.00013 3.14141 D24 -0.00015 0.00000 0.00010 -0.00002 0.00008 -0.00007 D25 0.00730 0.00000 -0.00286 -0.00008 -0.00294 0.00436 D26 -3.13445 0.00000 -0.00283 -0.00006 -0.00290 -3.13735 D27 -3.13445 0.00000 -0.00283 -0.00006 -0.00290 -3.13734 D28 0.00699 0.00000 -0.00281 -0.00005 -0.00285 0.00414 D29 0.00136 0.00000 -0.00044 -0.00008 -0.00052 0.00085 D30 3.14127 0.00000 0.00013 0.00000 0.00013 3.14141 D31 -3.14007 0.00000 -0.00047 -0.00010 -0.00057 -3.14063 D32 -0.00015 0.00000 0.00010 -0.00002 0.00008 -0.00007 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.024904 0.001800 NO RMS Displacement 0.007183 0.001200 NO Predicted change in Energy=-2.324335D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182167 -0.724518 0.084133 2 6 0 -1.704264 -0.724513 -0.084229 3 6 0 -1.035021 0.586466 -0.150522 4 6 0 -1.718108 1.744739 -0.076013 5 6 0 -3.168276 1.744735 0.076491 6 6 0 -3.851386 0.586457 0.150731 7 6 0 -3.903184 -1.854534 0.176057 8 6 0 -0.983269 -1.854523 -0.176416 9 1 0 0.048904 0.570923 -0.264719 10 1 0 -1.221007 2.712018 -0.126164 11 1 0 -3.665360 2.712011 0.126867 12 1 0 -4.935311 0.570909 0.264926 13 1 0 -4.975686 -1.866498 0.298246 14 1 0 0.089235 -1.866480 -0.298603 15 1 0 -3.473159 -2.844368 0.136116 16 1 0 -1.413311 -2.844359 -0.136700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487462 0.000000 3 C 2.526654 1.473413 0.000000 4 C 2.875125 2.469304 1.346758 0.000000 5 C 2.469304 2.875125 2.438012 1.458165 0.000000 6 C 1.473413 2.526654 2.832431 2.438012 1.346758 7 C 1.343596 2.485949 3.780409 4.218158 3.674879 8 C 2.485951 1.343599 2.441675 3.674882 4.218161 9 H 3.498527 2.187311 1.090035 2.129739 3.441585 10 H 3.962342 3.470596 2.133812 1.088693 2.183704 11 H 3.470596 3.962342 3.393165 2.183704 1.088693 12 H 2.187311 3.498526 3.922385 3.441585 2.129738 13 H 2.136977 3.486061 4.663397 4.877798 4.044368 14 H 3.486063 2.136981 2.702374 4.044371 4.877802 15 H 2.140360 2.769716 4.218684 4.917835 4.599605 16 H 2.769719 2.140363 3.451645 4.599609 4.917838 6 7 8 9 10 6 C 0.000000 7 C 2.441672 0.000000 8 C 3.780411 2.941112 0.000000 9 H 3.922385 4.657910 2.637417 0.000000 10 H 3.393165 5.304602 4.573001 2.493222 0.000000 11 H 2.133812 4.572998 5.304605 4.305038 2.457415 12 H 1.090035 2.637415 4.657912 5.012277 4.305038 13 H 2.702370 1.079507 4.020553 5.612884 5.936375 14 H 4.663400 4.020553 1.079507 2.437973 4.765408 15 H 3.451642 1.079948 2.697595 4.922378 6.001200 16 H 4.218687 2.697598 1.079948 3.717340 5.559713 11 12 13 14 15 11 H 0.000000 12 H 2.493222 0.000000 13 H 4.765404 2.437969 0.000000 14 H 5.936379 5.612886 5.099966 0.000000 15 H 5.559710 3.717337 1.800029 3.719663 0.000000 16 H 6.001203 4.922381 3.719665 1.800029 2.077835 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620407 -0.743732 -0.000658 2 6 0 -0.620410 0.743730 0.000659 3 6 0 0.690566 1.416191 -0.008477 4 6 0 1.848843 0.729063 -0.005663 5 6 0 1.848845 -0.729058 0.005663 6 6 0 0.690571 -1.416189 0.008477 7 6 0 -1.750418 -1.470516 -0.011156 8 6 0 -1.750425 1.470511 0.011157 9 1 0 0.675019 2.506084 -0.016737 10 1 0 2.816119 1.228657 -0.011545 11 1 0 2.816123 -1.228649 0.011545 12 1 0 0.675027 -2.506082 0.016735 13 1 0 -1.762377 -2.549957 -0.012123 14 1 0 -1.762388 2.549952 0.012119 15 1 0 -2.740253 -1.038731 -0.019878 16 1 0 -2.740259 1.038724 0.019875 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178561 2.3558133 1.3601400 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6668243029 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904967025E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 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 0.000000987 -0.000012521 0.000000610 2 6 0.000001288 -0.000015239 -0.000001082 3 6 0.000000676 0.000008059 -0.000002499 4 6 0.000019923 -0.000004099 -0.000000381 5 6 -0.000019857 -0.000003956 0.000000379 6 6 -0.000000865 0.000008474 0.000002520 7 6 0.000001297 0.000005040 -0.000000046 8 6 -0.000002953 0.000008032 0.000001092 9 1 -0.000002193 -0.000000933 0.000000336 10 1 -0.000003435 -0.000000611 0.000001912 11 1 0.000003441 -0.000000594 -0.000001916 12 1 0.000002155 -0.000000896 -0.000000379 13 1 0.000002405 0.000002964 -0.000000134 14 1 -0.000002733 0.000003184 -0.000000117 15 1 0.000006707 0.000001400 -0.000001872 16 1 -0.000006844 0.000001696 0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019923 RMS 0.000005858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017758 RMS 0.000004610 Search for a local minimum. Step number 21 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.81D-08 DEPred=-2.32D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.00D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 1 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00002 0.01003 0.01327 0.01463 0.01469 Eigenvalues --- 0.01722 0.01773 0.01795 0.02089 0.02306 Eigenvalues --- 0.02798 0.04281 0.04515 0.09385 0.15283 Eigenvalues --- 0.16000 0.16000 0.16000 0.16055 0.16135 Eigenvalues --- 0.16296 0.19356 0.22000 0.24521 0.25011 Eigenvalues --- 0.25771 0.32749 0.33654 0.33661 0.33804 Eigenvalues --- 0.35311 0.36673 0.37230 0.37230 0.37406 Eigenvalues --- 0.38750 0.41452 0.43463 0.47844 0.62523 Eigenvalues --- 0.69558 0.82446 Eigenvalue 1 is 1.92D-05 Eigenvector: D4 D2 D3 D1 D15 1 0.38406 0.35619 0.35619 0.32833 -0.25958 D7 D8 D16 D13 D5 1 -0.25958 -0.23887 -0.23885 -0.23249 -0.23249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.97320461D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.68720 -0.45495 -0.23154 -0.11480 0.11410 Iteration 1 RMS(Cart)= 0.00683887 RMS(Int)= 0.00001167 Iteration 2 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81090 -0.00001 0.00000 0.00000 0.00000 2.81090 R2 2.78435 0.00000 0.00001 -0.00001 0.00000 2.78434 R3 2.53903 -0.00001 0.00001 -0.00002 0.00000 2.53902 R4 2.78435 0.00000 0.00001 -0.00001 0.00000 2.78434 R5 2.53903 -0.00002 0.00000 -0.00001 -0.00001 2.53903 R6 2.54500 -0.00001 0.00000 0.00000 0.00000 2.54500 R7 2.05987 0.00000 0.00001 -0.00001 0.00000 2.05987 R8 2.75553 0.00001 -0.00001 0.00002 0.00001 2.75554 R9 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R10 2.54500 0.00000 0.00000 0.00000 0.00000 2.54500 R11 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R12 2.05987 0.00000 0.00001 -0.00001 0.00000 2.05987 R13 2.03997 0.00000 0.00001 -0.00002 -0.00001 2.03997 R14 2.04081 0.00000 -0.00001 0.00002 0.00000 2.04081 R15 2.03997 0.00000 0.00001 -0.00002 -0.00001 2.03997 R16 2.04081 0.00000 -0.00001 0.00002 0.00000 2.04081 A1 2.04473 0.00000 0.00004 0.00001 0.00002 2.04475 A2 2.14234 -0.00001 -0.00001 -0.00001 -0.00001 2.14233 A3 2.09612 0.00001 -0.00003 0.00001 -0.00001 2.09610 A4 2.04473 0.00000 0.00004 0.00000 0.00002 2.04475 A5 2.14234 -0.00001 -0.00001 -0.00001 -0.00001 2.14233 A6 2.09612 0.00001 -0.00003 0.00001 -0.00001 2.09611 A7 2.13218 0.00000 0.00003 0.00000 0.00002 2.13220 A8 2.03051 0.00000 -0.00001 -0.00001 -0.00001 2.03051 A9 2.12049 0.00000 -0.00002 0.00001 -0.00001 2.12048 A10 2.10623 0.00000 0.00001 0.00000 0.00000 2.10623 A11 2.12938 0.00000 -0.00002 0.00002 0.00001 2.12939 A12 2.04758 0.00000 0.00001 -0.00002 -0.00001 2.04757 A13 2.10623 0.00000 0.00001 0.00000 0.00000 2.10623 A14 2.04758 0.00000 0.00001 -0.00002 -0.00001 2.04757 A15 2.12938 0.00000 -0.00002 0.00002 0.00001 2.12939 A16 2.13218 0.00000 0.00003 0.00000 0.00002 2.13220 A17 2.03051 0.00000 -0.00001 -0.00001 -0.00001 2.03051 A18 2.12049 0.00000 -0.00002 0.00001 -0.00001 2.12048 A19 2.15342 0.00000 -0.00001 0.00000 -0.00001 2.15341 A20 2.15874 -0.00001 0.00001 -0.00005 -0.00004 2.15870 A21 1.97103 0.00001 0.00000 0.00005 0.00005 1.97108 A22 2.15342 0.00000 -0.00001 0.00000 -0.00001 2.15341 A23 2.15874 -0.00001 0.00001 -0.00005 -0.00004 2.15870 A24 1.97103 0.00001 0.00000 0.00005 0.00005 1.97108 D1 0.01484 0.00000 -0.00902 -0.00036 -0.00938 0.00546 D2 -3.12545 0.00000 -0.00980 -0.00038 -0.01018 -3.13563 D3 -3.12545 0.00000 -0.00980 -0.00037 -0.01018 -3.13563 D4 0.01744 0.00000 -0.01059 -0.00039 -0.01097 0.00647 D5 -0.01054 0.00000 0.00639 0.00026 0.00665 -0.00390 D6 3.13203 0.00000 0.00583 0.00021 0.00604 3.13807 D7 3.12979 0.00000 0.00716 0.00027 0.00742 3.13721 D8 -0.01082 0.00000 0.00660 0.00022 0.00681 -0.00401 D9 -3.14149 0.00000 -0.00004 -0.00002 -0.00007 -3.14155 D10 0.00053 0.00000 -0.00030 -0.00001 -0.00032 0.00021 D11 0.00144 0.00000 -0.00085 -0.00003 -0.00088 0.00055 D12 -3.13973 0.00000 -0.00111 -0.00002 -0.00114 -3.14087 D13 -0.01054 0.00000 0.00639 0.00026 0.00665 -0.00390 D14 3.13203 0.00000 0.00583 0.00021 0.00604 3.13807 D15 3.12979 0.00000 0.00715 0.00027 0.00742 3.13721 D16 -0.01082 0.00000 0.00660 0.00022 0.00681 -0.00401 D17 -3.14148 0.00000 -0.00006 -0.00001 -0.00007 -3.14155 D18 0.00052 0.00000 -0.00029 -0.00002 -0.00031 0.00021 D19 0.00144 0.00000 -0.00086 -0.00002 -0.00089 0.00056 D20 -3.13974 0.00000 -0.00110 -0.00003 -0.00113 -3.14087 D21 0.00085 0.00000 -0.00047 -0.00002 -0.00049 0.00036 D22 -3.14063 0.00000 -0.00051 -0.00002 -0.00054 -3.14117 D23 3.14141 0.00000 0.00011 0.00004 0.00015 3.14156 D24 -0.00007 0.00000 0.00007 0.00003 0.00010 0.00003 D25 0.00436 0.00000 -0.00270 -0.00011 -0.00281 0.00154 D26 -3.13735 0.00000 -0.00266 -0.00011 -0.00277 -3.14011 D27 -3.13734 0.00000 -0.00266 -0.00011 -0.00277 -3.14011 D28 0.00414 0.00000 -0.00263 -0.00010 -0.00272 0.00141 D29 0.00085 0.00000 -0.00048 -0.00002 -0.00049 0.00035 D30 3.14141 0.00000 0.00011 0.00004 0.00015 3.14156 D31 -3.14063 0.00000 -0.00051 -0.00002 -0.00054 -3.14117 D32 -0.00007 0.00000 0.00007 0.00003 0.00010 0.00003 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.023733 0.001800 NO RMS Displacement 0.006839 0.001200 NO Predicted change in Energy=-1.122517D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182225 -0.724509 0.083624 2 6 0 -1.704206 -0.724504 -0.083719 3 6 0 -1.035581 0.586490 -0.155663 4 6 0 -1.718481 1.744763 -0.079494 5 6 0 -3.167904 1.744758 0.079973 6 6 0 -3.850825 0.586480 0.155873 7 6 0 -3.903989 -1.854567 0.168887 8 6 0 -0.982463 -1.854558 -0.169245 9 1 0 0.047801 0.570958 -0.274906 10 1 0 -1.221779 2.712046 -0.133341 11 1 0 -3.664588 2.712038 0.134044 12 1 0 -4.934208 0.570941 0.275113 13 1 0 -4.976573 -1.866529 0.290329 14 1 0 0.090121 -1.866513 -0.290687 15 1 0 -3.474531 -2.844417 0.123557 16 1 0 -1.411939 -2.844411 -0.124143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487462 0.000000 3 C 2.526670 1.473411 0.000000 4 C 2.875146 2.469312 1.346755 0.000000 5 C 2.469312 2.875146 2.438014 1.458170 0.000000 6 C 1.473411 2.526669 2.832429 2.438014 1.346755 7 C 1.343593 2.485940 3.780457 4.218212 3.674897 8 C 2.485942 1.343595 2.441663 3.674899 4.218215 9 H 3.498550 2.187305 1.090036 2.129731 3.441585 10 H 3.962365 3.470602 2.133813 1.088691 2.183702 11 H 3.470601 3.962365 3.393164 2.183702 1.088691 12 H 2.187305 3.498550 3.922385 3.441585 2.129731 13 H 2.136965 3.486046 4.663435 4.877845 4.044370 14 H 3.486048 2.136967 2.702343 4.044373 4.877847 15 H 2.140338 2.769666 4.218716 4.917878 4.599614 16 H 2.769668 2.140341 3.451625 4.599617 4.917880 6 7 8 9 10 6 C 0.000000 7 C 2.441661 0.000000 8 C 3.780459 2.941029 0.000000 9 H 3.922385 4.657979 2.637372 0.000000 10 H 3.393164 5.304672 4.573011 2.493217 0.000000 11 H 2.133813 4.573009 5.304675 4.305032 2.457400 12 H 1.090036 2.637371 4.657981 5.012279 4.305032 13 H 2.702340 1.079503 4.020481 5.612947 5.936441 14 H 4.663438 4.020481 1.079503 2.437889 4.765400 15 H 3.451623 1.079950 2.697399 4.922437 6.001265 16 H 4.218719 2.697401 1.079950 3.717299 5.559717 11 12 13 14 15 11 H 0.000000 12 H 2.493217 0.000000 13 H 4.765397 2.437886 0.000000 14 H 5.936444 5.612949 5.099899 0.000000 15 H 5.559715 3.717297 1.800057 3.719495 0.000000 16 H 6.001267 4.922439 3.719496 1.800057 2.077413 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620403 -0.743732 -0.000234 2 6 0 -0.620405 0.743730 0.000234 3 6 0 0.690586 1.416212 -0.003136 4 6 0 1.848863 0.729084 -0.002075 5 6 0 1.848864 -0.729080 0.002075 6 6 0 0.690590 -1.416210 0.003136 7 6 0 -1.750456 -1.470510 -0.004116 8 6 0 -1.750462 1.470507 0.004116 9 1 0 0.675050 2.506132 -0.006193 10 1 0 2.816144 1.228696 -0.004181 11 1 0 2.816146 -1.228690 0.004180 12 1 0 0.675055 -2.506131 0.006191 13 1 0 -1.762414 -2.549947 -0.004459 14 1 0 -1.762423 2.549944 0.004457 15 1 0 -2.740309 -1.038683 -0.007368 16 1 0 -2.740313 1.038677 0.007367 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179417 2.3558109 1.3601076 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6669701221 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904829669E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-08 -V/T= 1.0035 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 0.000004544 -0.000005829 0.000000185 2 6 -0.000002861 -0.000007807 -0.000000466 3 6 0.000002155 0.000007252 -0.000001045 4 6 0.000013049 -0.000003042 -0.000001749 5 6 -0.000013023 -0.000002957 0.000001757 6 6 -0.000002270 0.000007605 0.000001073 7 6 0.000000449 0.000002529 0.000000695 8 6 -0.000001695 0.000004741 -0.000000170 9 1 -0.000001750 -0.000000781 -0.000000346 10 1 -0.000002381 -0.000000118 0.000002701 11 1 0.000002385 -0.000000109 -0.000002707 12 1 0.000001733 -0.000000752 0.000000308 13 1 0.000000919 -0.000000004 -0.000000168 14 1 -0.000001158 0.000000165 0.000000054 15 1 0.000002935 -0.000000559 -0.000001438 16 1 -0.000003031 -0.000000333 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013049 RMS 0.000003821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009461 RMS 0.000002696 Search for a local minimum. Step number 22 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.37D-08 DEPred=-1.12D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.86D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00001 0.00831 0.01327 0.01463 0.01470 Eigenvalues --- 0.01722 0.01773 0.01795 0.02089 0.02280 Eigenvalues --- 0.02805 0.04250 0.04517 0.09410 0.15561 Eigenvalues --- 0.16000 0.16000 0.16000 0.16046 0.16117 Eigenvalues --- 0.16188 0.18794 0.22000 0.24522 0.25011 Eigenvalues --- 0.25452 0.32507 0.33597 0.33654 0.33804 Eigenvalues --- 0.35384 0.36639 0.37230 0.37230 0.37406 Eigenvalues --- 0.38632 0.40379 0.43463 0.46722 0.63378 Eigenvalues --- 0.68878 0.77900 Eigenvalue 1 is 1.45D-05 Eigenvector: D4 D3 D2 D1 D7 1 -0.38543 -0.35632 -0.35629 -0.32718 0.26061 D15 D8 D16 D13 D5 1 0.26060 0.23986 0.23984 0.23230 0.23228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.17390502D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.08160 0.58403 -0.74305 -0.13168 0.20910 Iteration 1 RMS(Cart)= 0.00378637 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81090 -0.00001 0.00000 -0.00001 -0.00002 2.81088 R2 2.78434 0.00000 0.00002 0.00001 0.00002 2.78436 R3 2.53902 0.00000 0.00001 -0.00001 0.00000 2.53903 R4 2.78434 0.00000 0.00001 0.00001 0.00002 2.78436 R5 2.53903 -0.00001 -0.00002 0.00002 0.00000 2.53903 R6 2.54500 0.00000 -0.00001 0.00000 -0.00001 2.54499 R7 2.05987 0.00000 0.00000 -0.00001 0.00000 2.05986 R8 2.75554 0.00001 0.00001 0.00001 0.00002 2.75556 R9 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R10 2.54500 0.00000 -0.00001 0.00000 -0.00001 2.54499 R11 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05987 0.00000 0.00000 -0.00001 0.00000 2.05986 R13 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R14 2.04081 0.00000 -0.00001 0.00000 0.00000 2.04081 R15 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R16 2.04081 0.00000 -0.00001 0.00001 0.00000 2.04081 A1 2.04475 0.00000 0.00001 0.00001 0.00001 2.04476 A2 2.14233 -0.00001 0.00000 -0.00001 -0.00001 2.14232 A3 2.09610 0.00001 -0.00001 0.00000 0.00000 2.09611 A4 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 A5 2.14233 -0.00001 -0.00001 -0.00001 -0.00001 2.14232 A6 2.09611 0.00000 -0.00001 0.00001 0.00000 2.09611 A7 2.13220 0.00000 0.00000 -0.00001 -0.00001 2.13219 A8 2.03051 0.00000 0.00000 0.00000 0.00000 2.03051 A9 2.12048 0.00000 0.00000 0.00001 0.00001 2.12049 A10 2.10623 0.00000 0.00000 0.00000 0.00001 2.10623 A11 2.12939 0.00000 0.00000 0.00001 0.00001 2.12940 A12 2.04757 0.00000 0.00000 -0.00002 -0.00002 2.04755 A13 2.10623 0.00000 0.00000 0.00000 0.00001 2.10623 A14 2.04757 0.00000 0.00000 -0.00002 -0.00002 2.04755 A15 2.12939 0.00000 0.00000 0.00001 0.00001 2.12940 A16 2.13220 0.00000 0.00000 -0.00001 -0.00001 2.13219 A17 2.03051 0.00000 0.00000 0.00000 0.00000 2.03051 A18 2.12048 0.00000 -0.00001 0.00001 0.00001 2.12049 A19 2.15341 0.00000 0.00000 0.00001 0.00001 2.15341 A20 2.15870 0.00000 0.00000 0.00000 0.00000 2.15870 A21 1.97108 0.00000 0.00000 -0.00001 -0.00001 1.97107 A22 2.15341 0.00000 -0.00001 0.00001 0.00001 2.15341 A23 2.15870 0.00000 0.00000 0.00000 0.00000 2.15870 A24 1.97108 0.00000 0.00001 -0.00001 -0.00001 1.97107 D1 0.00546 0.00000 -0.00502 -0.00015 -0.00517 0.00030 D2 -3.13563 0.00000 -0.00547 -0.00017 -0.00564 -3.14127 D3 -3.13563 0.00000 -0.00547 -0.00017 -0.00565 -3.14127 D4 0.00647 0.00000 -0.00592 -0.00020 -0.00612 0.00034 D5 -0.00390 0.00000 0.00356 0.00012 0.00368 -0.00022 D6 3.13807 0.00000 0.00323 0.00011 0.00334 3.14141 D7 3.13721 0.00000 0.00400 0.00014 0.00414 3.14135 D8 -0.00401 0.00000 0.00367 0.00013 0.00381 -0.00020 D9 -3.14155 0.00000 -0.00002 -0.00001 -0.00003 -3.14158 D10 0.00021 0.00000 -0.00017 -0.00002 -0.00019 0.00002 D11 0.00055 0.00000 -0.00049 -0.00003 -0.00052 0.00003 D12 -3.14087 0.00000 -0.00064 -0.00005 -0.00068 -3.14155 D13 -0.00390 0.00000 0.00356 0.00012 0.00368 -0.00022 D14 3.13807 0.00000 0.00323 0.00011 0.00334 3.14141 D15 3.13721 0.00000 0.00400 0.00014 0.00414 3.14135 D16 -0.00401 0.00000 0.00367 0.00014 0.00381 -0.00020 D17 -3.14155 0.00000 -0.00003 0.00000 -0.00003 -3.14159 D18 0.00021 0.00000 -0.00016 -0.00003 -0.00019 0.00002 D19 0.00056 0.00000 -0.00050 -0.00003 -0.00052 0.00003 D20 -3.14087 0.00000 -0.00062 -0.00005 -0.00068 -3.14155 D21 0.00036 0.00000 -0.00027 -0.00005 -0.00032 0.00004 D22 -3.14117 0.00000 -0.00030 -0.00008 -0.00038 -3.14154 D23 3.14156 0.00000 0.00007 -0.00004 0.00003 3.14159 D24 0.00003 0.00000 0.00004 -0.00007 -0.00002 0.00001 D25 0.00154 0.00000 -0.00149 0.00001 -0.00148 0.00006 D26 -3.14011 0.00000 -0.00146 0.00004 -0.00143 -3.14154 D27 -3.14011 0.00000 -0.00147 0.00004 -0.00143 -3.14154 D28 0.00141 0.00000 -0.00144 0.00006 -0.00138 0.00004 D29 0.00035 0.00000 -0.00027 -0.00005 -0.00032 0.00004 D30 3.14156 0.00000 0.00007 -0.00004 0.00003 3.14159 D31 -3.14117 0.00000 -0.00030 -0.00007 -0.00038 -3.14154 D32 0.00003 0.00000 0.00004 -0.00007 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.013216 0.001800 NO RMS Displacement 0.003786 0.001200 NO Predicted change in Energy=-3.199723D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182251 -0.724504 0.083357 2 6 0 -1.704180 -0.724498 -0.083450 3 6 0 -1.035890 0.586504 -0.158521 4 6 0 -1.718689 1.744769 -0.081406 5 6 0 -3.167697 1.744764 0.081884 6 6 0 -3.850516 0.586493 0.158732 7 6 0 -3.904422 -1.854576 0.164921 8 6 0 -0.982030 -1.854568 -0.165276 9 1 0 0.047177 0.570968 -0.280577 10 1 0 -1.222225 2.712061 -0.137221 11 1 0 -3.664142 2.712052 0.137923 12 1 0 -4.933583 0.570949 0.280785 13 1 0 -4.977052 -1.866558 0.285964 14 1 0 0.090601 -1.866544 -0.286324 15 1 0 -3.475297 -2.844426 0.116564 16 1 0 -1.411173 -2.844421 -0.117151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487454 0.000000 3 C 2.526680 1.473422 0.000000 4 C 2.875147 2.469311 1.346752 0.000000 5 C 2.469311 2.875148 2.438024 1.458180 0.000000 6 C 1.473422 2.526680 2.832450 2.438024 1.346752 7 C 1.343595 2.485926 3.780471 4.218222 3.674902 8 C 2.485928 1.343597 2.441675 3.674906 4.218225 9 H 3.498557 2.187314 1.090033 2.129732 3.441596 10 H 3.962365 3.470607 2.133816 1.088689 2.183696 11 H 3.470607 3.962365 3.393161 2.183696 1.088689 12 H 2.187313 3.498557 3.922403 3.441596 2.129732 13 H 2.136972 3.486038 4.663458 4.877867 4.044387 14 H 3.486041 2.136975 2.702361 4.044391 4.877870 15 H 2.140339 2.769649 4.218727 4.917884 4.599618 16 H 2.769652 2.140341 3.451636 4.599621 4.917887 6 7 8 9 10 6 C 0.000000 7 C 2.441672 0.000000 8 C 3.780473 2.940987 0.000000 9 H 3.922403 4.657989 2.637382 0.000000 10 H 3.393161 5.304681 4.573028 2.493233 0.000000 11 H 2.133816 4.573025 5.304684 4.305028 2.457368 12 H 1.090033 2.637380 4.657991 5.012295 4.305028 13 H 2.702357 1.079505 4.020444 5.612965 5.936461 14 H 4.663461 4.020444 1.079505 2.437905 4.765434 15 H 3.451633 1.079949 2.697338 4.922444 6.001274 16 H 4.218730 2.697341 1.079949 3.717308 5.559730 11 12 13 14 15 11 H 0.000000 12 H 2.493233 0.000000 13 H 4.765430 2.437901 0.000000 14 H 5.936465 5.612968 5.099865 0.000000 15 H 5.559727 3.717305 1.800053 3.719435 0.000000 16 H 6.001277 4.922447 3.719437 1.800053 2.077313 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620399 -0.743728 -0.000012 2 6 0 -0.620402 0.743726 0.000012 3 6 0 0.690596 1.416226 -0.000171 4 6 0 1.848866 0.729093 -0.000106 5 6 0 1.848868 -0.729087 0.000107 6 6 0 0.690601 -1.416224 0.000171 7 6 0 -1.750468 -1.470496 -0.000219 8 6 0 -1.750476 1.470491 0.000218 9 1 0 0.675055 2.506148 -0.000327 10 1 0 2.816155 1.228689 -0.000197 11 1 0 2.816159 -1.228679 0.000198 12 1 0 0.675063 -2.506146 0.000327 13 1 0 -1.762444 -2.549935 -0.000229 14 1 0 -1.762457 2.549930 0.000231 15 1 0 -2.740320 -1.038661 -0.000398 16 1 0 -2.740327 1.038652 0.000400 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179649 2.3557981 1.3601001 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6668678284 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904799940E-01 A.U. after 9 cycles NFock= 8 Conv=0.35D-08 -V/T= 1.0035 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 -0.000004383 -0.000001705 -0.000000636 2 6 0.000006557 -0.000004154 0.000000434 3 6 -0.000002332 -0.000001453 -0.000001114 4 6 0.000005176 -0.000001394 -0.000000872 5 6 -0.000005157 -0.000001285 0.000000873 6 6 0.000002259 -0.000000956 0.000001185 7 6 -0.000002319 0.000005042 0.000000227 8 6 0.000000538 0.000007930 -0.000000417 9 1 -0.000001285 -0.000000935 0.000000440 10 1 -0.000000939 0.000000272 0.000000865 11 1 0.000000944 0.000000285 -0.000000872 12 1 0.000001257 -0.000000894 -0.000000450 13 1 0.000002082 0.000000827 -0.000000060 14 1 -0.000002340 0.000001036 0.000000233 15 1 0.000003652 -0.000001462 -0.000000474 16 1 -0.000003710 -0.000001154 0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007930 RMS 0.000002514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009560 RMS 0.000001956 Search for a local minimum. Step number 23 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.97D-09 DEPred=-3.20D-09 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.58D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00001 0.00976 0.01327 0.01462 0.01464 Eigenvalues --- 0.01702 0.01773 0.01795 0.02089 0.02285 Eigenvalues --- 0.02814 0.04307 0.04522 0.09734 0.15642 Eigenvalues --- 0.15982 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.16106 0.18000 0.22000 0.24525 0.25011 Eigenvalues --- 0.25317 0.32584 0.33596 0.33654 0.33804 Eigenvalues --- 0.36087 0.36680 0.37230 0.37230 0.37406 Eigenvalues --- 0.38689 0.40459 0.43463 0.45706 0.64323 Eigenvalues --- 0.69048 0.74693 Eigenvalue 1 is 1.22D-05 Eigenvector: D4 D2 D3 D1 D15 1 -0.38374 -0.35626 -0.35624 -0.32877 0.25958 D7 D16 D8 D5 D13 1 0.25956 0.23843 0.23841 0.23285 0.23285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.97941997D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.05978 0.52238 -0.75136 0.03749 0.13172 Iteration 1 RMS(Cart)= 0.00159584 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81088 0.00000 -0.00001 0.00001 0.00000 2.81088 R2 2.78436 0.00000 0.00000 0.00000 0.00000 2.78436 R3 2.53903 -0.00001 -0.00001 0.00000 -0.00001 2.53902 R4 2.78436 0.00000 0.00000 0.00000 -0.00001 2.78436 R5 2.53903 -0.00001 -0.00001 -0.00001 -0.00001 2.53902 R6 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R7 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R8 2.75556 0.00000 0.00002 0.00000 0.00001 2.75557 R9 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R13 2.03997 0.00000 -0.00001 0.00000 -0.00001 2.03996 R14 2.04081 0.00000 0.00001 0.00000 0.00001 2.04082 R15 2.03997 0.00000 -0.00001 0.00000 -0.00001 2.03996 R16 2.04081 0.00000 0.00001 0.00000 0.00001 2.04082 A1 2.04476 0.00000 -0.00001 0.00000 0.00000 2.04476 A2 2.14232 0.00000 -0.00001 0.00000 -0.00001 2.14230 A3 2.09611 0.00000 0.00001 0.00000 0.00001 2.09612 A4 2.04476 0.00000 -0.00001 0.00000 0.00000 2.04476 A5 2.14232 0.00000 -0.00001 0.00000 -0.00001 2.14230 A6 2.09611 0.00000 0.00001 0.00000 0.00001 2.09612 A7 2.13219 0.00000 -0.00001 0.00000 0.00000 2.13219 A8 2.03051 0.00000 0.00000 0.00000 -0.00001 2.03050 A9 2.12049 0.00000 0.00001 0.00000 0.00001 2.12050 A10 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A11 2.12940 0.00000 0.00001 0.00000 0.00001 2.12942 A12 2.04755 0.00000 -0.00001 0.00000 -0.00001 2.04753 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.04755 0.00000 -0.00001 0.00000 -0.00001 2.04753 A15 2.12940 0.00000 0.00001 0.00000 0.00001 2.12942 A16 2.13219 0.00000 -0.00001 0.00000 0.00000 2.13219 A17 2.03051 0.00000 0.00000 0.00000 -0.00001 2.03050 A18 2.12049 0.00000 0.00001 0.00000 0.00001 2.12050 A19 2.15341 0.00000 0.00000 0.00001 0.00000 2.15342 A20 2.15870 0.00000 -0.00003 0.00000 -0.00003 2.15867 A21 1.97107 0.00000 0.00003 0.00000 0.00003 1.97110 A22 2.15341 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15870 0.00000 -0.00003 0.00000 -0.00003 2.15867 A24 1.97107 0.00000 0.00003 0.00000 0.00003 1.97110 D1 0.00030 0.00000 -0.00217 -0.00002 -0.00220 -0.00190 D2 -3.14127 0.00000 -0.00236 -0.00002 -0.00238 3.13953 D3 -3.14127 0.00000 -0.00236 -0.00002 -0.00238 3.13953 D4 0.00034 0.00000 -0.00254 -0.00002 -0.00256 -0.00222 D5 -0.00022 0.00000 0.00154 0.00002 0.00156 0.00134 D6 3.14141 0.00000 0.00139 0.00001 0.00141 -3.14037 D7 3.14135 0.00000 0.00172 0.00002 0.00174 -3.14009 D8 -0.00020 0.00000 0.00157 0.00001 0.00158 0.00138 D9 -3.14158 0.00000 -0.00002 -0.00001 -0.00002 3.14158 D10 0.00002 0.00000 -0.00007 -0.00001 -0.00008 -0.00006 D11 0.00003 0.00000 -0.00021 0.00000 -0.00021 -0.00017 D12 -3.14155 0.00000 -0.00026 -0.00001 -0.00027 3.14136 D13 -0.00022 0.00000 0.00154 0.00002 0.00156 0.00134 D14 3.14141 0.00000 0.00139 0.00001 0.00141 -3.14037 D15 3.14135 0.00000 0.00172 0.00002 0.00174 -3.14009 D16 -0.00020 0.00000 0.00157 0.00001 0.00159 0.00138 D17 -3.14159 0.00000 -0.00002 -0.00001 -0.00002 3.14158 D18 0.00002 0.00000 -0.00007 -0.00001 -0.00008 -0.00006 D19 0.00003 0.00000 -0.00021 0.00000 -0.00021 -0.00018 D20 -3.14155 0.00000 -0.00026 -0.00001 -0.00027 3.14137 D21 0.00004 0.00000 -0.00013 0.00000 -0.00013 -0.00009 D22 -3.14154 0.00000 -0.00013 -0.00002 -0.00015 3.14149 D23 3.14159 0.00000 0.00003 0.00000 0.00003 -3.14156 D24 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00002 D25 0.00006 0.00000 -0.00063 -0.00001 -0.00064 -0.00058 D26 -3.14154 0.00000 -0.00063 0.00001 -0.00062 3.14102 D27 -3.14154 0.00000 -0.00063 0.00001 -0.00062 3.14102 D28 0.00004 0.00000 -0.00062 0.00002 -0.00060 -0.00057 D29 0.00004 0.00000 -0.00013 0.00000 -0.00013 -0.00009 D30 3.14159 0.00000 0.00003 0.00000 0.00003 -3.14156 D31 -3.14154 0.00000 -0.00013 -0.00002 -0.00015 3.14149 D32 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005566 0.001800 NO RMS Displacement 0.001596 0.001200 NO Predicted change in Energy=-2.757277D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182265 -0.724499 0.083238 2 6 0 -1.704165 -0.724493 -0.083332 3 6 0 -1.036024 0.586504 -0.159726 4 6 0 -1.718776 1.744769 -0.082216 5 6 0 -3.167608 1.744764 0.082694 6 6 0 -3.850382 0.586494 0.159937 7 6 0 -3.904594 -1.854578 0.163246 8 6 0 -0.981859 -1.854567 -0.163601 9 1 0 0.046907 0.570960 -0.282958 10 1 0 -1.222422 2.712066 -0.138874 11 1 0 -3.663943 2.712057 0.139576 12 1 0 -4.933313 0.570942 0.283164 13 1 0 -4.977239 -1.866578 0.284120 14 1 0 0.090785 -1.866558 -0.284480 15 1 0 -3.475566 -2.844413 0.113619 16 1 0 -1.410906 -2.844405 -0.114205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487456 0.000000 3 C 2.526680 1.473419 0.000000 4 C 2.875145 2.469306 1.346750 0.000000 5 C 2.469306 2.875145 2.438028 1.458186 0.000000 6 C 1.473420 2.526680 2.832454 2.438028 1.346750 7 C 1.343592 2.485916 3.780461 4.218217 3.674901 8 C 2.485915 1.343591 2.441675 3.674900 4.218215 9 H 3.498552 2.187305 1.090031 2.129733 3.441601 10 H 3.962360 3.470606 2.133821 1.088688 2.183692 11 H 3.470606 3.962360 3.393157 2.183692 1.088688 12 H 2.187305 3.498552 3.922404 3.441601 2.129733 13 H 2.136967 3.486027 4.663452 4.877869 4.044394 14 H 3.486026 2.136965 2.702366 4.044392 4.877867 15 H 2.140323 2.769604 4.218682 4.917850 4.599602 16 H 2.769602 2.140322 3.451629 4.599600 4.917849 6 7 8 9 10 6 C 0.000000 7 C 2.441677 0.000000 8 C 3.780460 2.940954 0.000000 9 H 3.922404 4.657971 2.637382 0.000000 10 H 3.393157 5.304674 4.573032 2.493250 0.000000 11 H 2.133821 4.573033 5.304672 4.305025 2.457347 12 H 1.090031 2.637383 4.657970 5.012293 4.305025 13 H 2.702368 1.079501 4.020405 5.612950 5.936459 14 H 4.663451 4.020405 1.079500 2.437914 4.765450 15 H 3.451631 1.079954 2.697261 4.922383 6.001239 16 H 4.218680 2.697260 1.079954 3.717312 5.559721 11 12 13 14 15 11 H 0.000000 12 H 2.493250 0.000000 13 H 4.765452 2.437916 0.000000 14 H 5.936458 5.612949 5.099821 0.000000 15 H 5.559723 3.717314 1.800071 3.719347 0.000000 16 H 6.001237 4.922382 3.719346 1.800071 2.077191 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620398 -0.743727 0.000087 2 6 0 -0.620396 0.743728 -0.000087 3 6 0 0.690600 1.416226 0.001080 4 6 0 1.848866 0.729091 0.000728 5 6 0 1.848865 -0.729094 -0.000728 6 6 0 0.690598 -1.416227 -0.001080 7 6 0 -1.750475 -1.470475 0.001425 8 6 0 -1.750471 1.470477 -0.001426 9 1 0 0.675052 2.506145 0.002136 10 1 0 2.816162 1.228671 0.001501 11 1 0 2.816160 -1.228675 -0.001501 12 1 0 0.675048 -2.506146 -0.002136 13 1 0 -1.762472 -2.549909 0.001555 14 1 0 -1.762466 2.549911 -0.001553 15 1 0 -2.740311 -1.038590 0.002530 16 1 0 -2.740308 1.038595 -0.002529 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179941 2.3557982 1.3601063 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671129400 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904796969E-01 A.U. after 8 cycles NFock= 7 Conv=0.80D-08 -V/T= 1.0035 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 -0.000001393 0.000001062 0.000000150 2 6 0.000000310 0.000002289 0.000000005 3 6 -0.000001440 -0.000001166 0.000000084 4 6 -0.000000247 -0.000000008 -0.000000437 5 6 0.000000245 -0.000000046 0.000000426 6 6 0.000001478 -0.000001422 -0.000000057 7 6 -0.000001098 0.000001891 0.000000067 8 6 0.000001943 0.000000455 -0.000000423 9 1 0.000000113 -0.000000149 -0.000000016 10 1 0.000000249 0.000000170 0.000000364 11 1 -0.000000250 0.000000165 -0.000000361 12 1 -0.000000095 -0.000000171 0.000000021 13 1 0.000000375 -0.000000409 -0.000000015 14 1 -0.000000233 -0.000000506 0.000000099 15 1 0.000000380 -0.000001003 -0.000000025 16 1 -0.000000338 -0.000001151 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002289 RMS 0.000000781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001783 RMS 0.000000455 Search for a local minimum. Step number 24 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.97D-10 DEPred=-2.76D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.67D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00001 0.00494 0.01327 0.01462 0.01465 Eigenvalues --- 0.01714 0.01773 0.01795 0.02089 0.02253 Eigenvalues --- 0.02810 0.04251 0.04523 0.09677 0.13514 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16081 Eigenvalues --- 0.16096 0.18336 0.22000 0.24527 0.25011 Eigenvalues --- 0.25161 0.32944 0.33562 0.33654 0.33804 Eigenvalues --- 0.35526 0.36595 0.37230 0.37230 0.37406 Eigenvalues --- 0.38403 0.39982 0.43463 0.44551 0.65740 Eigenvalues --- 0.67384 0.73212 Eigenvalue 1 is 1.42D-05 Eigenvector: D4 D2 D3 D1 D15 1 -0.38667 -0.35650 -0.35650 -0.32634 0.26161 D7 D16 D8 D13 D5 1 0.26159 0.24068 0.24065 0.23228 0.23226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.31490498D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.08520 -0.06804 -0.11031 0.00635 0.08680 Iteration 1 RMS(Cart)= 0.00103965 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81088 0.00000 0.00000 0.00000 0.00000 2.81089 R2 2.78436 0.00000 0.00000 0.00000 0.00000 2.78436 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.78436 0.00000 0.00000 0.00000 0.00000 2.78436 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R7 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R8 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R9 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.04476 0.00000 -0.00001 0.00000 0.00000 2.04476 A2 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A3 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A4 2.04476 0.00000 -0.00001 0.00000 0.00000 2.04476 A5 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A6 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A7 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A8 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A9 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A10 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A11 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A12 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 A15 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A16 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A17 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A18 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 -0.00190 0.00000 0.00145 -0.00002 0.00143 -0.00047 D2 3.13953 0.00000 0.00158 -0.00003 0.00154 3.14108 D3 3.13953 0.00000 0.00158 -0.00003 0.00154 3.14108 D4 -0.00222 0.00000 0.00170 -0.00004 0.00166 -0.00056 D5 0.00134 0.00000 -0.00103 0.00002 -0.00101 0.00034 D6 -3.14037 0.00000 -0.00094 0.00001 -0.00092 -3.14129 D7 -3.14009 0.00000 -0.00115 0.00003 -0.00112 -3.14122 D8 0.00138 0.00000 -0.00106 0.00002 -0.00104 0.00035 D9 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D10 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00001 D11 -0.00017 0.00000 0.00014 0.00000 0.00013 -0.00004 D12 3.14136 0.00000 0.00018 0.00000 0.00017 3.14154 D13 0.00134 0.00000 -0.00103 0.00002 -0.00101 0.00033 D14 -3.14037 0.00000 -0.00094 0.00001 -0.00092 -3.14129 D15 -3.14009 0.00000 -0.00115 0.00003 -0.00112 -3.14122 D16 0.00138 0.00000 -0.00106 0.00002 -0.00104 0.00035 D17 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D18 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00001 D19 -0.00018 0.00000 0.00014 0.00000 0.00013 -0.00004 D20 3.14137 0.00000 0.00017 0.00000 0.00017 3.14154 D21 -0.00009 0.00000 0.00007 0.00000 0.00007 -0.00002 D22 3.14149 0.00000 0.00008 -0.00001 0.00007 3.14157 D23 -3.14156 0.00000 -0.00002 0.00000 -0.00002 -3.14158 D24 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 D25 -0.00058 0.00000 0.00044 0.00000 0.00043 -0.00014 D26 3.14102 0.00000 0.00043 0.00000 0.00043 3.14145 D27 3.14102 0.00000 0.00043 0.00000 0.00043 3.14145 D28 -0.00057 0.00000 0.00043 0.00000 0.00043 -0.00014 D29 -0.00009 0.00000 0.00007 0.00000 0.00007 -0.00002 D30 -3.14156 0.00000 -0.00002 0.00000 -0.00002 -3.14158 D31 3.14149 0.00000 0.00008 -0.00001 0.00007 3.14157 D32 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.003601 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-1.531295D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0795 -DE/DX = 0.0 ! ! R14 R(7,15) 1.08 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(8,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1563 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7449 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0987 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1564 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7449 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0987 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1654 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3391 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4956 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6782 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0067 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.3151 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6782 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.3151 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0067 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1654 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3391 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4955 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.3816 -DE/DX = 0.0 ! ! A20 A(1,7,15) 123.6826 -DE/DX = 0.0 ! ! A21 A(13,7,15) 112.9358 -DE/DX = 0.0 ! ! A22 A(2,8,14) 123.3816 -DE/DX = 0.0 ! ! A23 A(2,8,16) 123.6826 -DE/DX = 0.0 ! ! A24 A(14,8,16) 112.9358 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1089 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.882 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.882 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1271 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.077 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9297 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9141 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0792 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 179.9993 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0037 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -0.01 -DE/DX = 0.0 ! ! D12 D(6,1,7,15) 179.9869 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.077 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.9297 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -179.9142 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 0.0791 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) 179.9992 -DE/DX = 0.0 ! ! D18 D(1,2,8,16) -0.0036 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -0.0101 -DE/DX = 0.0 ! ! D20 D(3,2,8,16) 179.9871 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0053 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.9943 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -179.9983 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0013 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0331 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 179.9672 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 179.9672 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0324 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0053 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) -179.9983 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 179.9943 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182265 -0.724499 0.083238 2 6 0 -1.704165 -0.724493 -0.083332 3 6 0 -1.036024 0.586504 -0.159726 4 6 0 -1.718776 1.744769 -0.082216 5 6 0 -3.167608 1.744764 0.082694 6 6 0 -3.850382 0.586494 0.159937 7 6 0 -3.904594 -1.854578 0.163246 8 6 0 -0.981859 -1.854567 -0.163601 9 1 0 0.046907 0.570960 -0.282958 10 1 0 -1.222422 2.712066 -0.138874 11 1 0 -3.663943 2.712057 0.139576 12 1 0 -4.933313 0.570942 0.283164 13 1 0 -4.977239 -1.866578 0.284120 14 1 0 0.090785 -1.866558 -0.284480 15 1 0 -3.475566 -2.844413 0.113619 16 1 0 -1.410906 -2.844405 -0.114205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487456 0.000000 3 C 2.526680 1.473419 0.000000 4 C 2.875145 2.469306 1.346750 0.000000 5 C 2.469306 2.875145 2.438028 1.458186 0.000000 6 C 1.473420 2.526680 2.832454 2.438028 1.346750 7 C 1.343592 2.485916 3.780461 4.218217 3.674901 8 C 2.485915 1.343591 2.441675 3.674900 4.218215 9 H 3.498552 2.187305 1.090031 2.129733 3.441601 10 H 3.962360 3.470606 2.133821 1.088688 2.183692 11 H 3.470606 3.962360 3.393157 2.183692 1.088688 12 H 2.187305 3.498552 3.922404 3.441601 2.129733 13 H 2.136967 3.486027 4.663452 4.877869 4.044394 14 H 3.486026 2.136965 2.702366 4.044392 4.877867 15 H 2.140323 2.769604 4.218682 4.917850 4.599602 16 H 2.769602 2.140322 3.451629 4.599600 4.917849 6 7 8 9 10 6 C 0.000000 7 C 2.441677 0.000000 8 C 3.780460 2.940954 0.000000 9 H 3.922404 4.657971 2.637382 0.000000 10 H 3.393157 5.304674 4.573032 2.493250 0.000000 11 H 2.133821 4.573033 5.304672 4.305025 2.457347 12 H 1.090031 2.637383 4.657970 5.012293 4.305025 13 H 2.702368 1.079501 4.020405 5.612950 5.936459 14 H 4.663451 4.020405 1.079500 2.437914 4.765450 15 H 3.451631 1.079954 2.697261 4.922383 6.001239 16 H 4.218680 2.697260 1.079954 3.717312 5.559721 11 12 13 14 15 11 H 0.000000 12 H 2.493250 0.000000 13 H 4.765452 2.437916 0.000000 14 H 5.936458 5.612949 5.099821 0.000000 15 H 5.559723 3.717314 1.800071 3.719347 0.000000 16 H 6.001237 4.922382 3.719346 1.800071 2.077191 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620398 -0.743727 0.000087 2 6 0 -0.620396 0.743728 -0.000087 3 6 0 0.690600 1.416226 0.001080 4 6 0 1.848866 0.729091 0.000728 5 6 0 1.848865 -0.729094 -0.000728 6 6 0 0.690598 -1.416227 -0.001080 7 6 0 -1.750475 -1.470475 0.001425 8 6 0 -1.750471 1.470477 -0.001426 9 1 0 0.675052 2.506145 0.002136 10 1 0 2.816162 1.228671 0.001501 11 1 0 2.816160 -1.228675 -0.001501 12 1 0 0.675048 -2.506146 -0.002136 13 1 0 -1.762472 -2.549909 0.001555 14 1 0 -1.762466 2.549911 -0.001553 15 1 0 -2.740311 -1.038590 0.002530 16 1 0 -2.740308 1.038595 -0.002529 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179941 2.3557982 1.3601063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937888 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169427 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366010 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366010 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853872 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843597 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C 0.062112 2 C 0.062112 3 C -0.169427 4 C -0.138147 5 C -0.138147 6 C -0.169427 7 C -0.366010 8 C -0.366010 9 H 0.150736 10 H 0.146128 11 H 0.146128 12 H 0.150736 13 H 0.156403 14 H 0.156403 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062112 2 C 0.062112 3 C -0.018691 4 C 0.007981 5 C 0.007981 6 C -0.018691 7 C -0.051402 8 C -0.051402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866671129400D+02 E-N=-3.231312332893D+02 KE=-2.480823953347D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8|TW2115|15-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.1822653365,-0.7244988149,0.083238436|C,-1.70416549 09,-0.7244934843,-0.0833316699|C,-1.0360241347,0.5865044775,-0.1597263 208|C,-1.7187761948,1.7447689586,-0.0822156588|C,-3.167607514,1.744763 7322,0.082693979|C,-3.8503817306,0.5864943757,0.1599365217|C,-3.904593 9909,-1.8545782094,0.1632458744|C,-0.9818590062,-1.8545668135,-0.16360 11948|H,0.0469069554,0.5709596991,-0.2829575189|H,-1.2224223975,2.7120 661038,-0.1388742166|H,-3.6639428135,2.7120572358,0.1395763466|H,-4.93 33131356,0.5709418549,0.2831640515|H,-4.9772387751,-1.8665777532,0.284 1200436|H,0.0907852345,-1.8665584417,-0.2844801353|H,-3.475565729,-2.8 444128192,0.1136189733|H,-1.4109063306,-2.8444046316,-0.1142053312||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=7.998e-009|RMSF=7.8 09e-007|Dipole=0.0000009,0.0971209,0.0000098|PG=C01 [X(C8H8)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 15:00:42 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1822653365,-0.7244988149,0.083238436 C,0,-1.7041654909,-0.7244934843,-0.0833316699 C,0,-1.0360241347,0.5865044775,-0.1597263208 C,0,-1.7187761948,1.7447689586,-0.0822156588 C,0,-3.167607514,1.7447637322,0.082693979 C,0,-3.8503817306,0.5864943757,0.1599365217 C,0,-3.9045939909,-1.8545782094,0.1632458744 C,0,-0.9818590062,-1.8545668135,-0.1636011948 H,0,0.0469069554,0.5709596991,-0.2829575189 H,0,-1.2224223975,2.7120661038,-0.1388742166 H,0,-3.6639428135,2.7120572358,0.1395763466 H,0,-4.9333131356,0.5709418549,0.2831640515 H,0,-4.9772387751,-1.8665777532,0.2841200436 H,0,0.0907852345,-1.8665584417,-0.2844801353 H,0,-3.475565729,-2.8444128192,0.1136189733 H,0,-1.4109063306,-2.8444046316,-0.1142053312 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3436 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3467 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.08 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1563 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.7449 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0987 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1564 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.7449 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0987 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1654 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.3391 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4956 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6782 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.0067 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.3151 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6782 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.3151 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 122.0067 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1654 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.3391 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4955 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 123.3816 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 123.6826 calculate D2E/DX2 analytically ! ! A21 A(13,7,15) 112.9358 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 123.3816 calculate D2E/DX2 analytically ! ! A23 A(2,8,16) 123.6826 calculate D2E/DX2 analytically ! ! A24 A(14,8,16) 112.9358 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1089 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.882 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.882 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1271 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.077 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9297 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9141 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0792 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 179.9993 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0037 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -0.01 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,15) 179.9869 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.077 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -179.9297 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -179.9142 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) 0.0791 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) 179.9992 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,16) -0.0036 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) -0.0101 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,16) 179.9871 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.0053 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 179.9943 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -179.9983 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.0013 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0331 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 179.9672 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) 179.9672 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) -0.0324 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0053 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) -179.9983 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 179.9943 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) 0.0013 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182265 -0.724499 0.083238 2 6 0 -1.704165 -0.724493 -0.083332 3 6 0 -1.036024 0.586504 -0.159726 4 6 0 -1.718776 1.744769 -0.082216 5 6 0 -3.167608 1.744764 0.082694 6 6 0 -3.850382 0.586494 0.159937 7 6 0 -3.904594 -1.854578 0.163246 8 6 0 -0.981859 -1.854567 -0.163601 9 1 0 0.046907 0.570960 -0.282958 10 1 0 -1.222422 2.712066 -0.138874 11 1 0 -3.663943 2.712057 0.139576 12 1 0 -4.933313 0.570942 0.283164 13 1 0 -4.977239 -1.866578 0.284120 14 1 0 0.090785 -1.866558 -0.284480 15 1 0 -3.475566 -2.844413 0.113619 16 1 0 -1.410906 -2.844405 -0.114205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487456 0.000000 3 C 2.526680 1.473419 0.000000 4 C 2.875145 2.469306 1.346750 0.000000 5 C 2.469306 2.875145 2.438028 1.458186 0.000000 6 C 1.473420 2.526680 2.832454 2.438028 1.346750 7 C 1.343592 2.485916 3.780461 4.218217 3.674901 8 C 2.485915 1.343591 2.441675 3.674900 4.218215 9 H 3.498552 2.187305 1.090031 2.129733 3.441601 10 H 3.962360 3.470606 2.133821 1.088688 2.183692 11 H 3.470606 3.962360 3.393157 2.183692 1.088688 12 H 2.187305 3.498552 3.922404 3.441601 2.129733 13 H 2.136967 3.486027 4.663452 4.877869 4.044394 14 H 3.486026 2.136965 2.702366 4.044392 4.877867 15 H 2.140323 2.769604 4.218682 4.917850 4.599602 16 H 2.769602 2.140322 3.451629 4.599600 4.917849 6 7 8 9 10 6 C 0.000000 7 C 2.441677 0.000000 8 C 3.780460 2.940954 0.000000 9 H 3.922404 4.657971 2.637382 0.000000 10 H 3.393157 5.304674 4.573032 2.493250 0.000000 11 H 2.133821 4.573033 5.304672 4.305025 2.457347 12 H 1.090031 2.637383 4.657970 5.012293 4.305025 13 H 2.702368 1.079501 4.020405 5.612950 5.936459 14 H 4.663451 4.020405 1.079500 2.437914 4.765450 15 H 3.451631 1.079954 2.697261 4.922383 6.001239 16 H 4.218680 2.697260 1.079954 3.717312 5.559721 11 12 13 14 15 11 H 0.000000 12 H 2.493250 0.000000 13 H 4.765452 2.437916 0.000000 14 H 5.936458 5.612949 5.099821 0.000000 15 H 5.559723 3.717314 1.800071 3.719347 0.000000 16 H 6.001237 4.922382 3.719346 1.800071 2.077191 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -0.620398 -0.743727 0.000087 2 6 0 -0.620396 0.743728 -0.000087 3 6 0 0.690600 1.416226 0.001080 4 6 0 1.848866 0.729091 0.000728 5 6 0 1.848865 -0.729094 -0.000728 6 6 0 0.690598 -1.416227 -0.001080 7 6 0 -1.750475 -1.470475 0.001425 8 6 0 -1.750471 1.470477 -0.001426 9 1 0 0.675052 2.506145 0.002136 10 1 0 2.816162 1.228671 0.001501 11 1 0 2.816160 -1.228675 -0.001501 12 1 0 0.675048 -2.506146 -0.002136 13 1 0 -1.762472 -2.549909 0.001555 14 1 0 -1.762466 2.549911 -0.001553 15 1 0 -2.740311 -1.038590 0.002530 16 1 0 -2.740308 1.038595 -0.002529 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179941 2.3557982 1.3601063 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671129400 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\other diene thing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904796973E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937888 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169427 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366010 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366010 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853872 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843597 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C 0.062112 2 C 0.062112 3 C -0.169427 4 C -0.138147 5 C -0.138147 6 C -0.169427 7 C -0.366010 8 C -0.366010 9 H 0.150736 10 H 0.146128 11 H 0.146128 12 H 0.150736 13 H 0.156403 14 H 0.156403 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062112 2 C 0.062112 3 C -0.018691 4 C 0.007981 5 C 0.007981 6 C -0.018691 7 C -0.051402 8 C -0.051402 APT charges: 1 1 C 0.072240 2 C 0.072240 3 C -0.193723 4 C -0.153134 5 C -0.153134 6 C -0.193723 7 C -0.463327 8 C -0.463327 9 H 0.172882 10 H 0.178364 11 H 0.178364 12 H 0.172882 13 H 0.221131 14 H 0.221132 15 H 0.165544 16 H 0.165544 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072240 2 C 0.072240 3 C -0.020840 4 C 0.025229 5 C 0.025229 6 C -0.020841 7 C -0.076652 8 C -0.076652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866671129400D+02 E-N=-3.231312332872D+02 KE=-2.480823953347D+01 Exact polarizability: 107.318 0.000 101.900 0.000 -0.028 13.023 Approx polarizability: 84.768 0.000 65.481 0.000 -0.009 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9453 -0.1890 -0.0041 0.4164 1.9829 2.1593 Low frequencies --- 5.7128 194.4192 337.1276 Diagonal vibrational polarizability: 2.6909963 2.6604463 10.8007126 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 5.7105 194.4192 337.1276 Red. masses -- 3.1293 3.1731 2.5155 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 7 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 8 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 11 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 13 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 14 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2899 410.9469 419.8427 Red. masses -- 2.0941 2.2754 2.9205 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3244 2.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 8 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 10 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 11 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 13 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 14 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5212 553.9546 576.4520 Red. masses -- 4.7292 6.8549 1.0732 Frc consts -- 0.6248 1.2394 0.2101 IR Inten -- 0.4049 0.8629 12.3132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 2 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 0.02 4 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 5 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 7 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 8 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 9 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 10 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 11 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 12 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 13 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 14 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.43 15 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 16 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 594.9817 707.7354 805.4824 Red. masses -- 1.1189 2.6659 1.2631 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 11 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 12 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 14 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6028 836.6620 895.7784 Red. masses -- 5.9968 3.4511 1.5249 Frc consts -- 2.3619 1.4233 0.7209 IR Inten -- 1.9311 0.7519 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 2 6 -0.13 -0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 3 6 0.07 -0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 4 6 0.31 0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 5 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 6 6 -0.07 -0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 7 6 0.15 0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 8 6 -0.15 0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 9 1 -0.09 -0.21 0.00 0.26 0.15 0.00 0.00 0.00 0.56 10 1 0.34 0.05 0.01 0.14 -0.11 0.00 0.00 0.00 0.39 11 1 -0.34 0.05 0.01 0.14 0.11 0.00 0.00 0.00 -0.39 12 1 0.09 -0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 0.02 0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 14 1 -0.02 0.06 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 15 1 0.22 0.23 0.00 -0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.22 0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4843 954.1766 958.9112 Red. masses -- 1.5681 1.5648 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9321 2.6768 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 2 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 3 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 4 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 5 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 7 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 8 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 9 1 -0.05 -0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 10 1 -0.08 0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 11 1 -0.08 -0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 12 1 -0.05 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 13 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 14 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 15 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7635 1029.2076 1036.7961 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0001 187.9478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 2 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 8 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 9 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 10 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 11 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 12 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 14 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1352 1163.6165 1194.5552 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3482 16.1383 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 2 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 3 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 4 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 7 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 8 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 9 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 10 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 11 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 12 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 13 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 14 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 15 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 16 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0668 1314.9765 1330.1115 Red. masses -- 1.3564 1.2502 1.1721 Frc consts -- 1.2850 1.2737 1.2217 IR Inten -- 0.0114 7.3998 33.1735 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 2 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 3 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 4 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 5 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 6 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 7 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 8 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 9 1 0.67 0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 10 1 0.00 0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 11 1 0.00 0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 12 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 13 1 0.14 0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 14 1 -0.14 0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 16 1 0.04 -0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6421 1378.1308 1414.9186 Red. masses -- 1.5153 1.7720 6.0124 Frc consts -- 1.6383 1.9829 7.0918 IR Inten -- 2.0688 4.0719 23.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 2 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 3 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 4 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 5 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 6 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 7 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 8 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 9 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 10 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 11 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 12 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 13 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 14 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 15 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 16 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.7597 1748.5784 1748.6592 Red. masses -- 10.1087 9.7324 9.4673 Frc consts -- 17.5331 17.5324 17.0565 IR Inten -- 0.3036 1.3469 0.8834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 0.00 0.37 0.31 0.00 0.31 0.17 0.00 2 6 -0.14 0.08 0.00 0.35 -0.30 0.00 -0.33 0.19 0.00 3 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 4 6 -0.31 0.30 0.00 -0.10 0.10 0.00 0.25 -0.15 0.00 5 6 -0.31 -0.30 0.00 -0.12 -0.11 0.00 -0.25 -0.14 0.00 6 6 0.40 0.18 0.00 0.08 0.07 0.00 0.22 0.11 0.00 7 6 0.07 0.06 0.00 -0.32 -0.21 0.00 -0.27 -0.16 0.00 8 6 0.07 -0.06 0.00 -0.30 0.20 0.00 0.29 -0.17 0.00 9 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 10 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 11 1 -0.22 -0.05 0.00 -0.08 0.01 0.00 -0.04 0.19 0.00 12 1 -0.04 0.16 0.00 0.11 0.08 0.00 0.03 0.10 0.00 13 1 0.01 0.06 0.00 -0.02 -0.20 0.00 0.03 -0.16 0.00 14 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 15 1 0.03 -0.01 0.00 -0.18 0.10 0.00 -0.16 0.09 0.00 16 1 0.03 0.01 0.00 -0.17 -0.09 0.00 0.17 0.10 0.00 34 35 36 A A A Frequencies -- 1766.0132 2726.9609 2727.0333 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9978 4.8004 4.7941 IR Inten -- 0.0367 42.8876 37.6082 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 -0.19 -0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 8 6 0.19 -0.12 0.00 0.04 0.05 0.00 0.04 0.05 0.00 9 1 -0.10 -0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 10 1 -0.03 -0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 11 1 0.04 -0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 12 1 0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 13 1 0.02 -0.12 0.00 0.04 0.47 0.00 -0.04 -0.46 0.00 14 1 -0.02 -0.12 0.00 0.04 -0.46 0.00 0.04 -0.47 0.00 15 1 -0.10 0.04 0.00 -0.50 0.18 0.00 0.48 -0.18 0.00 16 1 0.10 0.04 0.00 -0.49 -0.17 0.00 -0.49 -0.18 0.00 37 38 39 A A A Frequencies -- 2744.9823 2748.5978 2755.6125 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.4938 39.1584 98.3477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 5 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 6 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.54 0.00 -0.01 0.60 0.00 -0.01 0.44 0.00 10 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.25 0.00 11 1 0.40 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.25 0.00 12 1 0.01 0.54 0.00 -0.01 -0.60 0.00 0.01 0.44 0.00 13 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 14 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 15 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 16 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.4306 2781.9101 2788.6737 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4004 238.8188 115.3100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 8 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 9 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 10 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 11 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 12 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 13 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.52 0.00 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82799 766.084801326.91193 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21799 2.35580 1.36011 Zero-point vibrational energy 325780.3 (Joules/Mol) 77.86336 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.22 279.73 485.05 555.78 591.26 (Kelvin) 604.06 681.29 797.02 829.38 856.04 1018.27 1158.91 1176.35 1203.77 1288.82 1368.97 1372.85 1379.66 1415.41 1480.80 1491.72 1581.41 1674.18 1718.70 1824.46 1891.96 1913.73 1949.03 1982.82 2035.75 2468.59 2515.81 2515.93 2540.90 3923.48 3923.59 3949.41 3954.61 3964.71 3977.39 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090741 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178032 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 87.176 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.544 19.504 Vibration 1 0.593 1.987 9.124 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.182815D-41 -41.737989 -96.105272 Total V=0 0.216860D+16 15.336180 35.312860 Vib (Bot) 0.162104D-54 -54.790207 -126.159114 Vib (Bot) 1 0.362873D+02 1.559755 3.591468 Vib (Bot) 2 0.102776D+01 0.011890 0.027377 Vib (Bot) 3 0.551783D+00 -0.258232 -0.594601 Vib (Bot) 4 0.465988D+00 -0.331625 -0.763596 Vib (Bot) 5 0.430218D+00 -0.366311 -0.843463 Vib (Bot) 6 0.418277D+00 -0.378536 -0.871612 Vib (Bot) 7 0.355154D+00 -0.449583 -1.035203 Vib (Bot) 8 0.282218D+00 -0.549415 -1.265074 Vib (Bot) 9 0.265284D+00 -0.576290 -1.326956 Vib (Bot) 10 0.252260D+00 -0.598152 -1.377296 Vib (V=0) 0.192292D+03 2.283962 5.259017 Vib (V=0) 1 0.367908D+02 1.565739 3.605246 Vib (V=0) 2 0.164293D+01 0.215618 0.496479 Vib (V=0) 3 0.124462D+01 0.095038 0.218833 Vib (V=0) 4 0.118348D+01 0.073161 0.168459 Vib (V=0) 5 0.115961D+01 0.064313 0.148085 Vib (V=0) 6 0.115189D+01 0.061410 0.141401 Vib (V=0) 7 0.111330D+01 0.046611 0.107327 Vib (V=0) 8 0.107415D+01 0.031065 0.071529 Vib (V=0) 9 0.106602D+01 0.027764 0.063929 Vib (V=0) 10 0.106003D+01 0.025319 0.058298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431821 12.507229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001393 0.000001061 0.000000150 2 6 0.000000311 0.000002288 0.000000003 3 6 -0.000001440 -0.000001164 0.000000083 4 6 -0.000000245 -0.000000009 -0.000000438 5 6 0.000000244 -0.000000047 0.000000429 6 6 0.000001479 -0.000001420 -0.000000058 7 6 -0.000001098 0.000001891 0.000000066 8 6 0.000001943 0.000000454 -0.000000421 9 1 0.000000113 -0.000000149 -0.000000016 10 1 0.000000249 0.000000170 0.000000363 11 1 -0.000000250 0.000000165 -0.000000361 12 1 -0.000000096 -0.000000171 0.000000020 13 1 0.000000375 -0.000000409 -0.000000016 14 1 -0.000000233 -0.000000505 0.000000100 15 1 0.000000380 -0.000001003 -0.000000023 16 1 -0.000000338 -0.000001152 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002288 RMS 0.000000781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001782 RMS 0.000000455 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28087 0.37884 Eigenvalues --- 0.38724 0.39902 0.42610 0.66343 0.71790 Eigenvalues --- 0.75016 0.76602 Angle between quadratic step and forces= 88.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00114146 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81088 0.00000 0.00000 0.00000 0.00000 2.81089 R2 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R7 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R8 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R9 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00001 0.00001 2.04082 A1 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A2 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A3 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A4 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A5 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A6 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A7 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A8 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A9 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A10 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A11 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A12 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A15 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A16 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A17 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A18 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A19 2.15342 0.00000 0.00000 0.00001 0.00001 2.15342 A20 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15342 0.00000 0.00000 0.00001 0.00001 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 -0.00190 0.00000 0.00000 0.00157 0.00157 -0.00033 D2 3.13953 0.00000 0.00000 0.00170 0.00170 3.14123 D3 3.13953 0.00000 0.00000 0.00170 0.00170 3.14123 D4 -0.00222 0.00000 0.00000 0.00183 0.00183 -0.00039 D5 0.00134 0.00000 0.00000 -0.00111 -0.00111 0.00024 D6 -3.14037 0.00000 0.00000 -0.00101 -0.00101 -3.14138 D7 -3.14009 0.00000 0.00000 -0.00123 -0.00123 -3.14133 D8 0.00138 0.00000 0.00000 -0.00114 -0.00114 0.00024 D9 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D10 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D11 -0.00017 0.00000 0.00000 0.00014 0.00014 -0.00003 D12 3.14136 0.00000 0.00000 0.00019 0.00019 3.14155 D13 0.00134 0.00000 0.00000 -0.00111 -0.00111 0.00024 D14 -3.14037 0.00000 0.00000 -0.00101 -0.00101 -3.14138 D15 -3.14009 0.00000 0.00000 -0.00123 -0.00123 -3.14133 D16 0.00138 0.00000 0.00000 -0.00114 -0.00114 0.00024 D17 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D18 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D19 -0.00018 0.00000 0.00000 0.00015 0.00015 -0.00003 D20 3.14137 0.00000 0.00000 0.00019 0.00019 3.14155 D21 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00002 D22 3.14149 0.00000 0.00000 0.00008 0.00008 3.14157 D23 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D25 -0.00058 0.00000 0.00000 0.00048 0.00048 -0.00010 D26 3.14102 0.00000 0.00000 0.00047 0.00047 3.14149 D27 3.14102 0.00000 0.00000 0.00047 0.00047 3.14149 D28 -0.00057 0.00000 0.00000 0.00047 0.00047 -0.00010 D29 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00002 D30 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D31 3.14149 0.00000 0.00000 0.00008 0.00008 3.14157 D32 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.003952 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-2.165693D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0795 -DE/DX = 0.0 ! ! R14 R(7,15) 1.08 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(8,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1563 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7449 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0987 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1564 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7449 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0987 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1654 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3391 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4956 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6782 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0067 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.3151 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6782 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.3151 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0067 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1654 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3391 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4955 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.3816 -DE/DX = 0.0 ! ! A20 A(1,7,15) 123.6826 -DE/DX = 0.0 ! ! A21 A(13,7,15) 112.9358 -DE/DX = 0.0 ! ! A22 A(2,8,14) 123.3816 -DE/DX = 0.0 ! ! A23 A(2,8,16) 123.6826 -DE/DX = 0.0 ! ! A24 A(14,8,16) 112.9358 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1089 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.882 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.882 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1271 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.077 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9297 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9141 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0792 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 179.9993 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0037 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -0.01 -DE/DX = 0.0 ! ! D12 D(6,1,7,15) 179.9869 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.077 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.9297 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -179.9142 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 0.0791 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) 179.9992 -DE/DX = 0.0 ! ! D18 D(1,2,8,16) -0.0036 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -0.0101 -DE/DX = 0.0 ! ! D20 D(3,2,8,16) 179.9871 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0053 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.9943 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -179.9983 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0013 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0331 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 179.9672 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 179.9672 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0324 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0053 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) -179.9983 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 179.9943 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 15:00:47 2017.