Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6700. 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 14-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\Cyclobutadiene_Opt_SemEm_Am1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73571 0.77181 0. H -0.42675 0.23686 0.87365 H -0.42669 0.23689 -0.87365 C -0.03817 1.97956 0. H 0.58034 1.97881 -0.87312 H 0.57884 1.97964 0.87418 C -0.73583 3.18807 -0.0012 H -0.20102 4.11266 -0.06459 C -2.13087 0.77181 0. H -2.66457 -0.15349 -0.06232 C -2.82825 1.97979 -0.00068 H -3.8964 1.91687 0.00318 C -2.13065 3.18799 -0.00168 H -2.68108 4.10368 0.05709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3947 estimate D2E/DX2 ! ! R4 R(1,9) 1.3952 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.3954 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,13) 1.3948 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3948 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.3951 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 106.7699 estimate D2E/DX2 ! ! A3 A(2,1,9) 106.7829 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.7663 estimate D2E/DX2 ! ! A5 A(3,1,9) 106.7865 estimate D2E/DX2 ! ! A6 A(4,1,9) 120.0086 estimate D2E/DX2 ! ! A7 A(1,4,5) 106.7679 estimate D2E/DX2 ! ! A8 A(1,4,6) 106.766 estimate D2E/DX2 ! ! A9 A(1,4,7) 119.9942 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 106.7925 estimate D2E/DX2 ! ! A12 A(6,4,7) 106.7944 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.9016 estimate D2E/DX2 ! ! A14 A(4,7,13) 119.994 estimate D2E/DX2 ! ! A15 A(8,7,13) 119.9903 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.9194 estimate D2E/DX2 ! ! A17 A(1,9,11) 119.9985 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.968 estimate D2E/DX2 ! ! A19 A(9,11,12) 116.6269 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 123.3727 estimate D2E/DX2 ! ! A22 A(7,13,11) 120.0047 estimate D2E/DX2 ! ! A23 A(7,13,14) 120.9539 estimate D2E/DX2 ! ! A24 A(11,13,14) 118.9377 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 116.9692 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0549 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -121.5433 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -0.0561 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -117.0802 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 121.4314 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -121.5443 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 121.4316 estimate D2E/DX2 ! ! D9 D(9,1,4,7) -0.0568 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -62.3733 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 121.5124 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 54.6683 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -121.4459 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 176.1466 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 0.0323 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -176.0814 estimate D2E/DX2 ! ! D17 D(1,4,7,13) 0.0341 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -54.606 estimate D2E/DX2 ! ! D19 D(5,4,7,13) 121.5095 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 62.4442 estimate D2E/DX2 ! ! D21 D(6,4,7,13) -121.4403 estimate D2E/DX2 ! ! D22 D(4,7,13,11) 0.0131 estimate D2E/DX2 ! ! D23 D(4,7,13,14) 176.2705 estimate D2E/DX2 ! ! D24 D(8,7,13,11) 176.1251 estimate D2E/DX2 ! ! D25 D(8,7,13,14) -7.6175 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -179.7707 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 0.0149 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 4.117 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -176.0975 estimate D2E/DX2 ! ! D30 D(9,11,13,7) -0.0376 estimate D2E/DX2 ! ! D31 D(9,11,13,14) -176.3702 estimate D2E/DX2 ! ! D32 D(12,11,13,7) 179.7328 estimate D2E/DX2 ! ! D33 D(12,11,13,14) 3.4002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735713 0.771812 0.000000 2 1 0 -0.426754 0.236856 0.873651 3 1 0 -0.426690 0.236893 -0.873651 4 6 0 -0.038175 1.979563 0.000000 5 1 0 0.580341 1.978814 -0.873120 6 1 0 0.578839 1.979641 0.874182 7 6 0 -0.735829 3.188072 -0.001199 8 1 0 -0.201016 4.112657 -0.064588 9 6 0 -2.130873 0.771812 0.000000 10 1 0 -2.664568 -0.153490 -0.062325 11 6 0 -2.828255 1.979788 -0.000682 12 1 0 -3.896396 1.916866 0.003182 13 6 0 -2.130654 3.187994 -0.001678 14 1 0 -2.681077 4.103680 0.057093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.394712 1.987785 1.987740 0.000000 5 H 1.987759 2.664557 2.012063 1.070000 0.000000 6 H 1.987735 2.012093 2.665179 1.070000 1.747303 7 C 2.416260 3.093633 3.092927 1.395427 1.988681 8 H 3.383979 3.994131 3.965736 2.140275 2.411955 9 C 1.395160 1.988332 1.988377 2.416205 3.093520 10 H 2.140223 2.456875 2.412208 3.384043 3.966553 11 C 2.416183 3.093457 3.093101 2.790080 3.518475 12 H 3.361707 3.952033 3.953480 3.858732 4.562117 13 C 2.789946 3.518336 3.517503 2.416356 3.093706 14 H 3.858632 4.549842 4.571716 3.391174 4.002149 6 7 8 9 10 6 H 0.000000 7 C 1.988705 0.000000 8 H 2.457482 1.070000 0.000000 9 C 3.092828 2.790065 3.858726 0.000000 10 H 3.993368 3.858732 4.926369 1.070000 0.000000 11 C 3.517624 2.416236 3.384612 1.394829 2.140437 12 H 4.559639 3.406636 4.299061 2.104336 2.409993 13 C 3.093315 1.394825 2.140668 2.416183 3.384414 14 H 3.975705 2.150750 2.483060 3.377473 4.258877 11 12 13 14 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.395138 2.175692 0.000000 14 H 2.129769 2.502411 1.070000 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101173 -0.764827 0.004909 2 1 0 1.614549 -1.104993 0.879913 3 1 0 1.617995 -1.106730 -0.867385 4 6 0 1.186996 0.627242 0.003643 5 1 0 1.742654 0.901467 -0.868679 6 1 0 1.737536 0.903338 0.878615 7 6 0 0.023671 1.397874 -0.000617 8 1 0 0.090227 2.463861 -0.064974 9 6 0 -0.147610 -1.386926 0.003116 10 1 0 -0.212602 -2.453187 -0.058237 11 6 0 -1.310455 -0.616650 -0.000625 12 1 0 -2.238481 -1.149249 0.001979 13 6 0 -1.224777 0.775853 -0.002888 14 1 0 -2.125866 1.350095 0.053536 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4574141 5.3541725 2.7949670 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2741069576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.859125852147E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.49204 -1.19949 -1.17603 -0.87917 -0.85534 Alpha occ. eigenvalues -- -0.65473 -0.61803 -0.60677 -0.56411 -0.51572 Alpha occ. eigenvalues -- -0.50371 -0.46548 -0.43412 -0.42600 -0.41677 Alpha occ. eigenvalues -- -0.30459 Alpha virt. eigenvalues -- 0.00288 0.07864 0.14319 0.14578 0.14868 Alpha virt. eigenvalues -- 0.16339 0.16649 0.17746 0.18196 0.18805 Alpha virt. eigenvalues -- 0.18857 0.19065 0.20133 0.21510 0.21629 Alpha virt. eigenvalues -- 0.22535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122813 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.913980 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.915499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121774 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.915796 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913401 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.155063 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873689 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.159768 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.874434 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.145073 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874959 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 H 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 C 4.138873 0.000000 14 H 0.000000 0.874877 Mulliken charges: 1 1 C -0.122813 2 H 0.086020 3 H 0.084501 4 C -0.121774 5 H 0.084204 6 H 0.086599 7 C -0.155063 8 H 0.126311 9 C -0.159768 10 H 0.125566 11 C -0.145073 12 H 0.125041 13 C -0.138873 14 H 0.125123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047707 4 C 0.049029 7 C -0.028752 9 C -0.034201 11 C -0.020032 13 C -0.013751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5393 Y= -0.0471 Z= -0.0309 Tot= 0.5423 N-N= 1.342741069576D+02 E-N=-2.257082828434D+02 KE=-2.044387772847D+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 -0.004641510 -0.083672901 0.000988142 2 1 0.014356644 -0.034975555 0.037049045 3 1 0.014432432 -0.035041917 -0.037016285 4 6 0.069469513 0.046003743 0.000013207 5 1 0.037649845 0.004903813 -0.036956881 6 1 0.037293815 0.005280658 0.037089731 7 6 -0.115492683 0.063015642 -0.004571116 8 1 0.011178522 0.019024376 0.001741103 9 6 -0.108067267 0.067304160 -0.004249500 10 1 -0.010696593 -0.019370278 0.001531980 11 6 0.014696862 -0.084857811 0.001157254 12 1 -0.022074446 0.006331936 -0.000426230 13 6 0.071835290 0.026626572 0.005650327 14 1 -0.009940423 0.019427562 -0.002000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.115492683 RMS 0.041987013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153679748 RMS 0.030727105 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02160 Eigenvalues --- 0.02162 0.02164 0.04424 0.04677 0.06621 Eigenvalues --- 0.06830 0.10960 0.10965 0.10999 0.13214 Eigenvalues --- 0.15955 0.15963 0.15977 0.16000 0.22003 Eigenvalues --- 0.22040 0.22188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42157 0.42255 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.22864495D-01 EMin= 2.15258364D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.05759684 RMS(Int)= 0.00065197 Iteration 2 RMS(Cart)= 0.00082290 RMS(Int)= 0.00023071 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00023071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.05188 0.00000 0.06596 0.06596 2.08797 R2 2.02201 0.05191 0.00000 0.06599 0.06599 2.08800 R3 2.63562 0.15368 0.00000 0.17073 0.17112 2.80674 R4 2.63647 0.10066 0.00000 0.11110 0.11128 2.74776 R5 2.02201 0.05192 0.00000 0.06600 0.06600 2.08801 R6 2.02201 0.05181 0.00000 0.06586 0.06586 2.08787 R7 2.63697 0.10071 0.00000 0.11107 0.11125 2.74822 R8 2.02201 0.02192 0.00000 0.02787 0.02787 2.04988 R9 2.63584 -0.03642 0.00000 -0.04218 -0.04239 2.59345 R10 2.02201 0.02200 0.00000 0.02797 0.02797 2.04997 R11 2.63584 -0.03288 0.00000 -0.03824 -0.03843 2.59742 R12 2.02201 0.02166 0.00000 0.02754 0.02754 2.04955 R13 2.63643 0.05691 0.00000 0.05482 0.05443 2.69086 R14 2.02201 0.02163 0.00000 0.02750 0.02750 2.04950 A1 1.91063 -0.00953 0.00000 -0.02047 -0.02072 1.88991 A2 1.86349 0.01378 0.00000 0.02454 0.02427 1.88775 A3 1.86371 0.00673 0.00000 0.00482 0.00489 1.86860 A4 1.86342 0.01397 0.00000 0.02520 0.02496 1.88839 A5 1.86378 0.00670 0.00000 0.00484 0.00494 1.86872 A6 2.09455 -0.03165 0.00000 -0.04015 -0.03937 2.05518 A7 1.86345 0.01368 0.00000 0.02482 0.02461 1.88806 A8 1.86342 0.01371 0.00000 0.02452 0.02424 1.88766 A9 2.09429 -0.03084 0.00000 -0.03894 -0.03818 2.05611 A10 1.91063 -0.00943 0.00000 -0.02038 -0.02063 1.89001 A11 1.86388 0.00668 0.00000 0.00515 0.00523 1.86911 A12 1.86391 0.00618 0.00000 0.00357 0.00365 1.86756 A13 2.09268 -0.00612 0.00000 -0.01065 -0.01060 2.08208 A14 2.09429 0.01201 0.00000 0.02095 0.02084 2.11513 A15 2.09423 -0.00579 0.00000 -0.00990 -0.00986 2.08437 A16 2.09299 -0.00602 0.00000 -0.01083 -0.01080 2.08219 A17 2.09437 0.01130 0.00000 0.02020 0.02011 2.11448 A18 2.09384 -0.00518 0.00000 -0.00897 -0.00894 2.08490 A19 2.03552 -0.00207 0.00000 0.00764 0.00797 2.04349 A20 2.09440 0.01955 0.00000 0.01902 0.01836 2.11275 A21 2.15326 -0.01748 0.00000 -0.02666 -0.02633 2.12693 A22 2.09448 0.01962 0.00000 0.01892 0.01823 2.11271 A23 2.11104 -0.01123 0.00000 -0.01253 -0.01220 2.09884 A24 2.07585 -0.00827 0.00000 -0.00594 -0.00561 2.07025 D1 2.04150 0.00257 0.00000 0.00067 0.00095 2.04245 D2 -0.00096 -0.00002 0.00000 -0.00007 -0.00007 -0.00103 D3 -2.12133 0.00160 0.00000 0.00150 0.00164 -2.11969 D4 -0.00098 -0.00008 0.00000 -0.00016 -0.00017 -0.00115 D5 -2.04344 -0.00267 0.00000 -0.00091 -0.00119 -2.04462 D6 2.11938 -0.00105 0.00000 0.00066 0.00053 2.11991 D7 -2.12135 0.00118 0.00000 -0.00004 0.00007 -2.12128 D8 2.11938 -0.00141 0.00000 -0.00079 -0.00095 2.11843 D9 -0.00099 0.00021 0.00000 0.00078 0.00077 -0.00022 D10 -1.08862 0.00301 0.00000 0.01302 0.01315 -1.07547 D11 2.12079 0.00149 0.00000 0.00655 0.00667 2.12746 D12 0.95414 -0.00138 0.00000 -0.00585 -0.00596 0.94818 D13 -2.11963 -0.00290 0.00000 -0.01233 -0.01244 -2.13207 D14 3.07434 0.00094 0.00000 0.00404 0.00407 3.07841 D15 0.00056 -0.00059 0.00000 -0.00244 -0.00240 -0.00184 D16 -3.07320 -0.00096 0.00000 -0.00420 -0.00423 -3.07743 D17 0.00060 0.00055 0.00000 0.00227 0.00223 0.00283 D18 -0.95305 0.00151 0.00000 0.00630 0.00639 -0.94666 D19 2.12074 0.00302 0.00000 0.01277 0.01285 2.13359 D20 1.08986 -0.00304 0.00000 -0.01294 -0.01307 1.07679 D21 -2.11953 -0.00153 0.00000 -0.00647 -0.00661 -2.12614 D22 0.00023 -0.00091 0.00000 -0.00362 -0.00365 -0.00342 D23 3.07650 0.00110 0.00000 0.00434 0.00432 3.08082 D24 3.07396 0.00059 0.00000 0.00283 0.00279 3.07676 D25 -0.13295 0.00260 0.00000 0.01079 0.01076 -0.12219 D26 -3.13759 0.00006 0.00000 0.00026 0.00028 -3.13731 D27 0.00026 0.00023 0.00000 0.00109 0.00114 0.00140 D28 0.07186 -0.00143 0.00000 -0.00615 -0.00614 0.06572 D29 -3.07348 -0.00126 0.00000 -0.00532 -0.00527 -3.07875 D30 -0.00066 0.00049 0.00000 0.00191 0.00193 0.00128 D31 -3.07824 -0.00133 0.00000 -0.00561 -0.00564 -3.08388 D32 3.13693 0.00071 0.00000 0.00289 0.00292 3.13985 D33 0.05934 -0.00111 0.00000 -0.00464 -0.00465 0.05470 Item Value Threshold Converged? Maximum Force 0.153680 0.000450 NO RMS Force 0.030727 0.000300 NO Maximum Displacement 0.185124 0.001800 NO RMS Displacement 0.057581 0.001200 NO Predicted change in Energy=-5.857259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723236 0.711801 -0.000417 2 1 0 -0.421020 0.140758 0.895903 3 1 0 -0.419553 0.138930 -0.895095 4 6 0 0.017390 1.999234 -0.000569 5 1 0 0.665956 2.023692 -0.894788 6 1 0 0.662182 2.025561 0.896233 7 6 0 -0.759346 3.228728 -0.002142 8 1 0 -0.244619 4.181639 -0.062949 9 6 0 -2.176255 0.766542 -0.001562 10 1 0 -2.742270 -0.156960 -0.061211 11 6 0 -2.842484 1.968777 -0.000583 12 1 0 -3.926450 1.932631 0.002597 13 6 0 -2.131489 3.202508 -0.000122 14 1 0 -2.695622 4.127118 0.055569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104904 0.000000 3 H 1.104923 1.790999 0.000000 4 C 1.485264 2.109454 2.109935 0.000000 5 H 2.109695 2.816653 2.175008 1.104927 0.000000 6 H 2.109344 2.173893 2.817513 1.104854 1.791025 7 C 2.517186 3.233652 3.234142 1.454296 2.068916 8 H 3.503250 4.156829 4.131170 2.198962 2.485525 9 C 1.454049 2.068308 2.068405 2.516268 3.233642 10 H 2.198849 2.528419 2.485544 3.502652 4.131113 11 C 2.463980 3.163673 3.165294 2.860036 3.621017 12 H 3.427975 4.036934 4.039993 3.944403 4.680148 13 C 2.861258 3.619789 3.621769 2.462834 3.164764 14 H 3.944341 4.665945 4.689339 3.448402 4.077718 6 7 8 9 10 6 H 0.000000 7 C 2.067711 0.000000 8 H 2.528040 1.084749 0.000000 9 C 3.232319 2.840772 3.924012 0.000000 10 H 4.155766 3.924074 5.006166 1.084799 0.000000 11 C 3.618036 2.434531 3.413143 1.374493 2.128962 12 H 4.675764 3.422052 4.314883 2.103084 2.402653 13 C 3.161211 1.372396 2.126717 2.436377 3.415085 14 H 4.049458 2.135323 2.454473 3.400952 4.285923 11 12 13 14 11 C 0.000000 12 H 1.084573 0.000000 13 C 1.423940 2.198745 0.000000 14 H 2.164060 2.516648 1.084551 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153394 -0.793811 0.005035 2 1 0 1.682621 -1.160749 0.902859 3 1 0 1.688395 -1.163794 -0.888129 4 6 0 1.218704 0.690016 0.003278 5 1 0 1.785120 1.009061 -0.890169 6 1 0 1.777280 1.011081 0.900838 7 6 0 -0.036578 1.424330 -0.001699 8 1 0 -0.017822 2.507141 -0.063735 9 6 0 -0.161908 -1.413674 0.001948 10 1 0 -0.239488 -2.494110 -0.056593 11 6 0 -1.306538 -0.652722 -0.000283 12 1 0 -2.252358 -1.183495 0.001601 13 6 0 -1.242832 0.769792 -0.001358 14 1 0 -2.169201 1.331278 0.051798 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1754476 5.1384195 2.6666891 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.3084732295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\Cyclobutadiene_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000003 -0.000095 -0.008229 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.370470911229E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0018 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 -0.002607207 -0.017884997 0.000738154 2 1 0.005777261 -0.011719107 0.011510503 3 1 0.005843412 -0.011743617 -0.011446614 4 6 0.013992598 0.011230466 -0.000181049 5 1 0.013140895 0.000792700 -0.011417334 6 1 0.012973932 0.001024385 0.011568832 7 6 -0.058769602 0.007700910 -0.004618309 8 1 0.007982901 0.007093575 0.002212643 9 6 -0.034094862 0.048146534 -0.004255403 10 1 -0.002029274 -0.010387264 0.001953000 11 6 0.015240014 -0.048533284 0.001182791 12 1 -0.011160617 0.007108695 -0.000435702 13 6 0.040304936 0.008241282 0.005492388 14 1 -0.006594386 0.008929722 -0.002303900 ------------------------------------------------------------------- Cartesian Forces: Max 0.058769602 RMS 0.018090896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034101178 RMS 0.009741090 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.89D-02 DEPred=-5.86D-02 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0562D-01 Trust test= 8.34D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02159 Eigenvalues --- 0.02161 0.02162 0.04533 0.04769 0.06607 Eigenvalues --- 0.06846 0.10728 0.10756 0.10834 0.13006 Eigenvalues --- 0.15848 0.15967 0.15983 0.16002 0.21865 Eigenvalues --- 0.22002 0.22107 0.36936 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37806 Eigenvalues --- 0.42286 0.42597 0.45165 0.46437 0.46461 Eigenvalues --- 0.68561 RFO step: Lambda=-8.10027755D-03 EMin= 2.15253460D-02 Quartic linear search produced a step of 0.53533. Iteration 1 RMS(Cart)= 0.03470409 RMS(Int)= 0.00102184 Iteration 2 RMS(Cart)= 0.00104717 RMS(Int)= 0.00046575 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00046575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08797 0.01697 0.03531 0.01196 0.04727 2.13524 R2 2.08800 0.01696 0.03533 0.01189 0.04722 2.13522 R3 2.80674 0.03410 0.09160 -0.02703 0.06497 2.87171 R4 2.74776 0.02642 0.05957 -0.00458 0.05513 2.80289 R5 2.08801 0.01697 0.03533 0.01191 0.04725 2.13526 R6 2.08787 0.01699 0.03526 0.01209 0.04735 2.13522 R7 2.74822 0.02632 0.05955 -0.00488 0.05488 2.80310 R8 2.04988 0.00990 0.01492 0.01603 0.03095 2.08083 R9 2.59345 -0.02769 -0.02269 -0.05728 -0.08015 2.51330 R10 2.04997 0.00979 0.01497 0.01554 0.03051 2.08048 R11 2.59742 -0.02763 -0.02057 -0.06036 -0.08117 2.51625 R12 2.04955 0.01092 0.01474 0.02043 0.03517 2.08472 R13 2.69086 0.01640 0.02914 0.00128 0.03002 2.72088 R14 2.04950 0.01092 0.01472 0.02050 0.03522 2.08472 A1 1.88991 -0.00377 -0.01109 -0.02106 -0.03235 1.85756 A2 1.88775 0.00391 0.01299 0.00111 0.01419 1.90195 A3 1.86860 0.00353 0.00262 0.01501 0.01763 1.88623 A4 1.88839 0.00419 0.01336 0.00482 0.01787 1.90626 A5 1.86872 0.00351 0.00264 0.01594 0.01867 1.88739 A6 2.05518 -0.01125 -0.02107 -0.01726 -0.03729 2.01789 A7 1.88806 0.00416 0.01317 0.00579 0.01867 1.90673 A8 1.88766 0.00395 0.01298 0.00093 0.01394 1.90159 A9 2.05611 -0.01117 -0.02044 -0.01791 -0.03724 2.01887 A10 1.89001 -0.00376 -0.01104 -0.02105 -0.03228 1.85773 A11 1.86911 0.00363 0.00280 0.01842 0.02131 1.89042 A12 1.86756 0.00331 0.00195 0.01238 0.01429 1.88185 A13 2.08208 -0.00748 -0.00567 -0.04747 -0.05370 2.02838 A14 2.11513 0.00755 0.01115 0.03009 0.04088 2.15600 A15 2.08437 0.00001 -0.00528 0.02025 0.01443 2.09879 A16 2.08219 -0.00752 -0.00578 -0.04773 -0.05397 2.02822 A17 2.11448 0.00754 0.01077 0.03088 0.04118 2.15567 A18 2.08490 0.00005 -0.00478 0.01962 0.01439 2.09929 A19 2.04349 0.00582 0.00427 0.06007 0.06459 2.10809 A20 2.11275 0.00368 0.00983 -0.01320 -0.00394 2.10882 A21 2.12693 -0.00950 -0.01409 -0.04685 -0.06068 2.06626 A22 2.11271 0.00365 0.00976 -0.01269 -0.00407 2.10864 A23 2.09884 -0.00077 -0.00653 0.02035 0.01338 2.11222 A24 2.07025 -0.00280 -0.00300 -0.00455 -0.00798 2.06226 D1 2.04245 -0.00013 0.00051 -0.02090 -0.02024 2.02220 D2 -0.00103 -0.00004 -0.00004 0.00037 0.00034 -0.00070 D3 -2.11969 0.00021 0.00088 -0.00426 -0.00349 -2.12318 D4 -0.00115 -0.00003 -0.00009 0.00080 0.00071 -0.00044 D5 -2.04462 0.00006 -0.00064 0.02207 0.02129 -2.02334 D6 2.11991 0.00031 0.00028 0.01744 0.01746 2.13736 D7 -2.12128 -0.00018 0.00004 -0.01218 -0.01188 -2.13316 D8 2.11843 -0.00009 -0.00051 0.00908 0.00870 2.12713 D9 -0.00022 0.00016 0.00041 0.00445 0.00487 0.00464 D10 -1.07547 0.00124 0.00704 0.03767 0.04416 -1.03131 D11 2.12746 -0.00014 0.00357 -0.01562 -0.01172 2.11574 D12 0.94818 0.00034 -0.00319 0.02854 0.02475 0.97293 D13 -2.13207 -0.00104 -0.00666 -0.02476 -0.03114 -2.16320 D14 3.07841 0.00097 0.00218 0.03594 0.03726 3.11567 D15 -0.00184 -0.00041 -0.00129 -0.01735 -0.01862 -0.02046 D16 -3.07743 -0.00104 -0.00226 -0.03787 -0.03922 -3.11664 D17 0.00283 0.00035 0.00120 0.01728 0.01849 0.02132 D18 -0.94666 -0.00031 0.00342 -0.02759 -0.02356 -0.97022 D19 2.13359 0.00108 0.00688 0.02756 0.03415 2.16774 D20 1.07679 -0.00125 -0.00699 -0.03681 -0.04327 1.03352 D21 -2.12614 0.00014 -0.00354 0.01834 0.01444 -2.11170 D22 -0.00342 -0.00064 -0.00195 -0.02671 -0.02902 -0.03244 D23 3.08082 0.00093 0.00231 0.03744 0.03946 3.12027 D24 3.07676 0.00049 0.00150 0.02617 0.02863 3.10539 D25 -0.12219 0.00206 0.00576 0.09033 0.09710 -0.02509 D26 -3.13731 -0.00005 0.00015 -0.00110 -0.00067 -3.13798 D27 0.00140 0.00019 0.00061 0.00907 0.01002 0.01142 D28 0.06572 -0.00117 -0.00329 -0.05215 -0.05643 0.00928 D29 -3.07875 -0.00093 -0.00282 -0.04198 -0.04574 -3.12450 D30 0.00128 0.00037 0.00103 0.01347 0.01450 0.01578 D31 -3.08388 -0.00124 -0.00302 -0.05046 -0.05275 -3.13662 D32 3.13985 0.00064 0.00156 0.02432 0.02514 -3.11819 D33 0.05470 -0.00097 -0.00249 -0.03962 -0.04210 0.01260 Item Value Threshold Converged? Maximum Force 0.034101 0.000450 NO RMS Force 0.009741 0.000300 NO Maximum Displacement 0.112317 0.001800 NO RMS Displacement 0.034600 0.001200 NO Predicted change in Energy=-7.878343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716258 0.687226 -0.007335 2 1 0 -0.411766 0.090604 0.902635 3 1 0 -0.403819 0.079494 -0.907190 4 6 0 0.037984 2.006483 -0.008258 5 1 0 0.720186 2.044883 -0.908182 6 1 0 0.706466 2.047669 0.901761 7 6 0 -0.803677 3.227916 -0.008966 8 1 0 -0.266528 4.188806 -0.034279 9 6 0 -2.195600 0.794310 -0.013475 10 1 0 -2.751746 -0.155509 -0.038463 11 6 0 -2.848747 1.954535 0.003247 12 1 0 -3.951596 1.981708 0.001176 13 6 0 -2.133230 3.203935 0.014809 14 1 0 -2.718485 4.138898 0.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.129920 0.000000 3 H 1.129909 1.809876 0.000000 4 C 1.519644 2.168546 2.171762 0.000000 5 H 2.172126 2.894751 2.264098 1.129929 0.000000 6 H 2.168273 2.254007 2.894607 1.129911 1.809997 7 C 2.542193 3.290492 3.298371 1.483338 2.128453 8 H 3.530446 4.206443 4.203245 2.203620 2.516688 9 C 1.483225 2.125211 2.126069 2.541316 3.296399 10 H 2.203267 2.534116 2.514494 3.529549 4.201482 11 C 2.480664 3.197189 3.212841 2.887221 3.684583 12 H 3.484704 4.113307 4.126775 3.989667 4.759881 13 C 2.888274 3.666675 3.688235 2.479636 3.215167 14 H 3.990565 4.739751 4.766667 3.485262 4.134719 6 7 8 9 10 6 H 0.000000 7 C 2.122013 0.000000 8 H 2.531276 1.101127 0.000000 9 C 3.290981 2.803553 3.904402 0.000000 10 H 4.206810 3.904281 5.004938 1.100945 0.000000 11 C 3.668180 2.409141 3.414855 1.331541 2.112684 12 H 4.744781 3.385635 4.295609 2.119823 2.451308 13 C 3.191788 1.329982 2.111151 2.410598 3.416324 14 H 4.105802 2.120889 2.453398 3.385539 4.295137 11 12 13 14 11 C 0.000000 12 H 1.103185 0.000000 13 C 1.439826 2.190999 0.000000 14 H 2.188452 2.484969 1.103188 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214273 -0.749903 0.005711 2 1 0 1.772386 -1.109577 0.919967 3 1 0 1.795877 -1.119524 -0.889729 4 6 0 1.200903 0.769675 0.001049 5 1 0 1.776264 1.144480 -0.896291 6 1 0 1.751982 1.144329 0.913543 7 6 0 -0.141579 1.400489 -0.009359 8 1 0 -0.161713 2.501073 -0.037445 9 6 0 -0.117386 -1.402959 -0.006971 10 1 0 -0.118933 -2.503676 -0.029319 11 6 0 -1.266306 -0.729967 0.001130 12 1 0 -2.232536 -1.262294 -0.005548 13 6 0 -1.277997 0.709790 0.009154 14 1 0 -2.254770 1.222438 0.020544 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1760791 5.0354099 2.6406010 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7442203538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\Cyclobutadiene_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 0.000094 0.000417 -0.025807 Ang= 2.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.287197098888E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182736 -0.004137776 -0.000123511 2 1 -0.000874584 0.001262486 -0.002493321 3 1 -0.000776822 0.001633298 0.002503766 4 6 0.003692065 0.002351095 -0.000124389 5 1 -0.001974570 -0.000082183 0.002545163 6 1 -0.001319269 -0.000037809 -0.002457076 7 6 0.017930885 0.000811681 -0.000632354 8 1 0.002735450 -0.000752411 0.000724792 9 6 0.007585242 -0.013941670 -0.000594141 10 1 0.001918978 -0.001945312 0.000339777 11 6 -0.014123654 0.005875434 0.000666426 12 1 0.001233103 0.002100437 0.000079966 13 6 -0.014961439 0.008732999 -0.000146270 14 1 -0.000882652 -0.001870269 -0.000288828 ------------------------------------------------------------------- Cartesian Forces: Max 0.017930885 RMS 0.005364091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019545043 RMS 0.003531405 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.33D-03 DEPred=-7.88D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 8.4853D-01 9.4094D-01 Trust test= 1.06D+00 RLast= 3.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02135 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02162 0.04624 0.04823 0.06604 Eigenvalues --- 0.06794 0.10493 0.10545 0.10587 0.12833 Eigenvalues --- 0.14607 0.16000 0.16000 0.16035 0.21711 Eigenvalues --- 0.21997 0.22006 0.36358 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37248 0.37886 Eigenvalues --- 0.42166 0.44397 0.46409 0.46452 0.55315 Eigenvalues --- 0.56010 RFO step: Lambda=-1.47388786D-03 EMin= 2.13539875D-02 Quartic linear search produced a step of -0.12616. Iteration 1 RMS(Cart)= 0.01339340 RMS(Int)= 0.00011120 Iteration 2 RMS(Cart)= 0.00011063 RMS(Int)= 0.00003838 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13524 -0.00291 -0.00596 0.00150 -0.00447 2.13077 R2 2.13522 -0.00309 -0.00596 0.00107 -0.00488 2.13033 R3 2.87171 0.00273 -0.00820 0.01594 0.00771 2.87942 R4 2.80289 -0.00040 -0.00696 0.00857 0.00161 2.80450 R5 2.13526 -0.00322 -0.00596 0.00076 -0.00520 2.13005 R6 2.13522 -0.00276 -0.00597 0.00186 -0.00411 2.13111 R7 2.80310 -0.00059 -0.00692 0.00835 0.00141 2.80451 R8 2.08083 0.00066 -0.00390 0.00689 0.00298 2.08381 R9 2.51330 0.01955 0.01011 0.02440 0.03452 2.54782 R10 2.08048 0.00070 -0.00385 0.00691 0.00306 2.08355 R11 2.51625 0.01745 0.01024 0.02012 0.03038 2.54663 R12 2.08472 -0.00118 -0.00444 0.00322 -0.00121 2.08350 R13 2.72088 0.00780 -0.00379 0.02181 0.01806 2.73894 R14 2.08472 -0.00112 -0.00444 0.00337 -0.00107 2.08365 A1 1.85756 0.00028 0.00408 -0.00757 -0.00349 1.85407 A2 1.90195 -0.00073 -0.00179 0.00165 -0.00015 1.90179 A3 1.88623 -0.00110 -0.00222 -0.00001 -0.00223 1.88400 A4 1.90626 -0.00085 -0.00225 0.00200 -0.00025 1.90601 A5 1.88739 -0.00096 -0.00236 0.00202 -0.00034 1.88705 A6 2.01789 0.00317 0.00470 0.00108 0.00568 2.02358 A7 1.90673 -0.00069 -0.00236 0.00237 0.00003 1.90675 A8 1.90159 -0.00072 -0.00176 0.00154 -0.00023 1.90136 A9 2.01887 0.00277 0.00470 -0.00009 0.00450 2.02337 A10 1.85773 0.00022 0.00407 -0.00757 -0.00349 1.85424 A11 1.89042 -0.00097 -0.00269 0.00102 -0.00167 1.88875 A12 1.88185 -0.00079 -0.00180 0.00198 0.00019 1.88204 A13 2.02838 -0.00238 0.00677 -0.02302 -0.01618 2.01220 A14 2.15600 -0.00096 -0.00516 0.00358 -0.00155 2.15445 A15 2.09879 0.00334 -0.00182 0.01949 0.01774 2.11653 A16 2.02822 -0.00244 0.00681 -0.02273 -0.01587 2.01235 A17 2.15567 -0.00060 -0.00520 0.00424 -0.00091 2.15475 A18 2.09929 0.00304 -0.00181 0.01856 0.01680 2.11608 A19 2.10809 0.00330 -0.00815 0.02480 0.01664 2.12472 A20 2.10882 -0.00215 0.00050 -0.00438 -0.00385 2.10497 A21 2.06626 -0.00114 0.00766 -0.02045 -0.01281 2.05344 A22 2.10864 -0.00222 0.00051 -0.00431 -0.00369 2.10496 A23 2.11222 0.00292 -0.00169 0.01377 0.01215 2.12437 A24 2.06226 -0.00070 0.00101 -0.00952 -0.00844 2.05382 D1 2.02220 -0.00047 0.00255 -0.00664 -0.00408 2.01812 D2 -0.00070 0.00004 -0.00004 0.00024 0.00020 -0.00050 D3 -2.12318 -0.00031 0.00044 -0.00348 -0.00303 -2.12621 D4 -0.00044 0.00007 -0.00009 0.00039 0.00030 -0.00013 D5 -2.02334 0.00058 -0.00269 0.00727 0.00459 -2.01875 D6 2.13736 0.00023 -0.00220 0.00355 0.00136 2.13872 D7 -2.13316 -0.00026 0.00150 -0.00461 -0.00313 -2.13628 D8 2.12713 0.00025 -0.00110 0.00227 0.00115 2.12828 D9 0.00464 -0.00010 -0.00061 -0.00145 -0.00207 0.00257 D10 -1.03131 0.00054 -0.00557 0.01697 0.01143 -1.01988 D11 2.11574 0.00046 0.00148 0.00275 0.00421 2.11995 D12 0.97293 -0.00018 -0.00312 0.00914 0.00605 0.97898 D13 -2.16320 -0.00026 0.00393 -0.00508 -0.00118 -2.16438 D14 3.11567 0.00016 -0.00470 0.01408 0.00944 3.12511 D15 -0.02046 0.00008 0.00235 -0.00014 0.00221 -0.01825 D16 -3.11664 -0.00021 0.00495 -0.01634 -0.01145 -3.12809 D17 0.02132 -0.00008 -0.00233 -0.00150 -0.00384 0.01747 D18 -0.97022 0.00007 0.00297 -0.01249 -0.00955 -0.97977 D19 2.16774 0.00020 -0.00431 0.00235 -0.00195 2.16580 D20 1.03352 -0.00056 0.00546 -0.01980 -0.01438 1.01914 D21 -2.11170 -0.00043 -0.00182 -0.00497 -0.00678 -2.11848 D22 -0.03244 0.00033 0.00366 0.00604 0.00973 -0.02271 D23 3.12027 0.00013 -0.00498 0.01262 0.00763 3.12790 D24 3.10539 0.00045 -0.00361 0.02135 0.01770 3.12309 D25 -0.02509 0.00025 -0.01225 0.02793 0.01560 -0.00949 D26 -3.13798 -0.00006 0.00008 -0.00061 -0.00055 -3.13852 D27 0.01142 0.00003 -0.00126 0.00447 0.00319 0.01462 D28 0.00928 -0.00012 0.00712 -0.01526 -0.00808 0.00120 D29 -3.12450 -0.00003 0.00577 -0.01018 -0.00435 -3.12884 D30 0.01578 -0.00031 -0.00183 -0.00761 -0.00942 0.00636 D31 -3.13662 -0.00010 0.00665 -0.01386 -0.00728 3.13929 D32 -3.11819 -0.00024 -0.00317 -0.00285 -0.00596 -3.12415 D33 0.01260 -0.00003 0.00531 -0.00910 -0.00382 0.00878 Item Value Threshold Converged? Maximum Force 0.019545 0.000450 NO RMS Force 0.003531 0.000300 NO Maximum Displacement 0.054076 0.001800 NO RMS Displacement 0.013364 0.001200 NO Predicted change in Energy=-9.194374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716744 0.685562 -0.009526 2 1 0 -0.410920 0.087978 0.896427 3 1 0 -0.403693 0.079566 -0.907094 4 6 0 0.039994 2.008089 -0.008933 5 1 0 0.721686 2.046565 -0.905783 6 1 0 0.709352 2.046406 0.897864 7 6 0 -0.796145 3.234211 -0.008763 8 1 0 -0.237912 4.185087 -0.021795 9 6 0 -2.197493 0.784834 -0.013293 10 1 0 -2.734238 -0.178115 -0.030120 11 6 0 -2.863664 1.956148 0.004437 12 1 0 -3.965457 1.996790 0.003938 13 6 0 -2.144108 3.214286 0.010555 14 1 0 -2.737473 4.143552 0.022952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127557 0.000000 3 H 1.127324 1.803555 0.000000 4 C 1.523723 2.170213 2.173189 0.000000 5 H 2.173635 2.892545 2.266178 1.127176 0.000000 6 H 2.170024 2.256202 2.892266 1.127736 1.803690 7 C 2.549886 3.296445 3.303453 1.484084 2.125785 8 H 3.532153 4.202304 4.203158 2.194702 2.505103 9 C 1.484077 2.122508 2.124618 2.550043 3.303045 10 H 2.194685 2.515372 2.503383 3.532181 4.202308 11 C 2.494764 3.209619 3.225509 2.904153 3.700190 12 H 3.503374 4.132169 4.146310 4.005487 4.774869 13 C 2.903828 3.682731 3.701026 2.495114 3.227387 14 H 4.005259 4.756415 4.777813 3.503647 4.150384 6 7 8 9 10 6 H 0.000000 7 C 2.121174 0.000000 8 H 2.513372 1.102705 0.000000 9 C 3.297198 2.821923 3.924506 0.000000 10 H 4.203327 3.924364 5.026852 1.102565 0.000000 11 C 3.684128 2.430690 3.444333 1.347619 2.138463 12 H 4.759769 3.402339 4.322487 2.143556 2.499454 13 C 3.208348 1.348249 2.139412 2.430156 3.443587 14 H 4.128449 2.143982 2.500306 3.402041 4.321995 11 12 13 14 11 C 0.000000 12 H 1.102542 0.000000 13 C 1.449382 2.190811 0.000000 14 H 2.191119 2.473236 1.102620 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208072 -0.765700 0.003719 2 1 0 1.763667 -1.132488 0.913756 3 1 0 1.784822 -1.139991 -0.889660 4 6 0 1.213194 0.758012 0.001169 5 1 0 1.792332 1.126172 -0.893025 6 1 0 1.770967 1.123701 0.910537 7 6 0 -0.119265 1.411445 -0.007940 8 1 0 -0.103198 2.513927 -0.023173 9 6 0 -0.128587 -1.410462 -0.006648 10 1 0 -0.119830 -2.512897 -0.021126 11 6 0 -1.286286 -0.720738 0.002766 12 1 0 -2.264476 -1.229379 -0.002486 13 6 0 -1.281742 0.728634 0.005892 14 1 0 -2.256596 1.243805 0.011424 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1274043 4.9842620 2.6131808 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4013895277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\Cyclobutadiene_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000082 -0.000030 0.005827 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.281346576459E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001019507 0.000643666 -0.000038286 2 1 -0.000384396 0.000827095 -0.001027109 3 1 -0.000375647 0.001144644 0.000957751 4 6 -0.001157920 0.000615720 0.000172006 5 1 -0.001227517 -0.000240890 0.000915829 6 1 -0.000854874 -0.000141318 -0.001103238 7 6 -0.006831714 -0.001262674 0.000340619 8 1 -0.000739772 -0.001231943 0.000251608 9 6 -0.001988716 0.005868215 0.000243100 10 1 0.000676042 0.001113794 0.000157611 11 6 0.003954662 -0.004542927 -0.000415913 12 1 0.002131442 0.000062706 0.000178395 13 6 0.006759270 -0.000912189 -0.000509718 14 1 0.001058647 -0.001943899 -0.000122654 ------------------------------------------------------------------- Cartesian Forces: Max 0.006831714 RMS 0.002156046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009240150 RMS 0.001760851 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.85D-04 DEPred=-9.19D-04 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 7.96D-02 DXNew= 1.4270D+00 2.3877D-01 Trust test= 6.36D-01 RLast= 7.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02085 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02172 0.04602 0.04798 0.06593 Eigenvalues --- 0.06790 0.10537 0.10586 0.10640 0.12872 Eigenvalues --- 0.13888 0.15997 0.16000 0.16016 0.21799 Eigenvalues --- 0.21998 0.22005 0.37058 0.37199 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37786 Eigenvalues --- 0.42212 0.44127 0.46314 0.46443 0.56712 Eigenvalues --- 0.84414 RFO step: Lambda=-1.15516385D-04 EMin= 2.08533142D-02 Quartic linear search produced a step of -0.26330. Iteration 1 RMS(Cart)= 0.00411258 RMS(Int)= 0.00000855 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13077 -0.00137 0.00118 -0.00394 -0.00277 2.12801 R2 2.13033 -0.00148 0.00129 -0.00429 -0.00300 2.12733 R3 2.87942 -0.00304 -0.00203 -0.00029 -0.00232 2.87710 R4 2.80450 -0.00335 -0.00042 -0.00376 -0.00419 2.80031 R5 2.13005 -0.00148 0.00137 -0.00439 -0.00302 2.12704 R6 2.13111 -0.00140 0.00108 -0.00389 -0.00281 2.12830 R7 2.80451 -0.00328 -0.00037 -0.00379 -0.00416 2.80035 R8 2.08381 -0.00144 -0.00079 -0.00203 -0.00281 2.08100 R9 2.54782 -0.00924 -0.00909 -0.00172 -0.01081 2.53701 R10 2.08355 -0.00130 -0.00081 -0.00173 -0.00254 2.08101 R11 2.54663 -0.00839 -0.00800 -0.00161 -0.00961 2.53702 R12 2.08350 -0.00213 0.00032 -0.00479 -0.00447 2.07904 R13 2.73894 -0.00289 -0.00475 0.00125 -0.00351 2.73543 R14 2.08365 -0.00221 0.00028 -0.00490 -0.00462 2.07903 A1 1.85407 0.00010 0.00092 0.00062 0.00154 1.85561 A2 1.90179 0.00006 0.00004 -0.00003 0.00001 1.90181 A3 1.88400 0.00023 0.00059 -0.00074 -0.00015 1.88385 A4 1.90601 0.00000 0.00007 -0.00083 -0.00076 1.90525 A5 1.88705 0.00025 0.00009 -0.00027 -0.00018 1.88687 A6 2.02358 -0.00058 -0.00150 0.00122 -0.00028 2.02330 A7 1.90675 -0.00005 -0.00001 -0.00109 -0.00109 1.90566 A8 1.90136 0.00002 0.00006 0.00000 0.00006 1.90142 A9 2.02337 -0.00045 -0.00118 0.00116 -0.00002 2.02335 A10 1.85424 0.00011 0.00092 0.00052 0.00144 1.85568 A11 1.88875 0.00017 0.00044 -0.00125 -0.00081 1.88794 A12 1.88204 0.00025 -0.00005 0.00064 0.00060 1.88263 A13 2.01220 0.00009 0.00426 -0.00345 0.00081 2.01301 A14 2.15445 -0.00015 0.00041 -0.00170 -0.00129 2.15316 A15 2.11653 0.00006 -0.00467 0.00515 0.00049 2.11702 A16 2.01235 0.00011 0.00418 -0.00350 0.00068 2.01302 A17 2.15475 -0.00033 0.00024 -0.00182 -0.00157 2.15318 A18 2.11608 0.00021 -0.00442 0.00532 0.00090 2.11698 A19 2.12472 -0.00022 -0.00438 0.00376 -0.00063 2.12410 A20 2.10497 0.00075 0.00101 0.00066 0.00167 2.10664 A21 2.05344 -0.00052 0.00337 -0.00439 -0.00102 2.05242 A22 2.10496 0.00077 0.00097 0.00065 0.00162 2.10658 A23 2.12437 -0.00023 -0.00320 0.00321 0.00001 2.12438 A24 2.05382 -0.00055 0.00222 -0.00383 -0.00161 2.05221 D1 2.01812 0.00016 0.00108 0.00063 0.00170 2.01982 D2 -0.00050 0.00005 -0.00005 0.00060 0.00055 0.00005 D3 -2.12621 0.00002 0.00080 -0.00106 -0.00026 -2.12647 D4 -0.00013 0.00001 -0.00008 0.00036 0.00028 0.00014 D5 -2.01875 -0.00010 -0.00121 0.00033 -0.00087 -2.01963 D6 2.13872 -0.00012 -0.00036 -0.00133 -0.00169 2.13703 D7 -2.13628 0.00010 0.00082 0.00050 0.00132 -2.13497 D8 2.12828 -0.00001 -0.00030 0.00047 0.00017 2.12845 D9 0.00257 -0.00004 0.00055 -0.00119 -0.00065 0.00192 D10 -1.01988 -0.00006 -0.00301 0.00448 0.00148 -1.01840 D11 2.11995 -0.00002 -0.00111 0.00490 0.00378 2.12373 D12 0.97898 0.00029 -0.00159 0.00469 0.00311 0.98209 D13 -2.16438 0.00034 0.00031 0.00511 0.00541 -2.15897 D14 3.12511 0.00008 -0.00248 0.00425 0.00177 3.12688 D15 -0.01825 0.00013 -0.00058 0.00466 0.00408 -0.01417 D16 -3.12809 -0.00005 0.00301 -0.00423 -0.00123 -3.12932 D17 0.01747 -0.00010 0.00101 -0.00523 -0.00421 0.01326 D18 -0.97977 -0.00030 0.00251 -0.00584 -0.00333 -0.98310 D19 2.16580 -0.00035 0.00051 -0.00683 -0.00631 2.15948 D20 1.01914 0.00004 0.00379 -0.00553 -0.00175 1.01739 D21 -2.11848 -0.00001 0.00178 -0.00652 -0.00473 -2.12321 D22 -0.02271 0.00016 -0.00256 0.00837 0.00581 -0.01690 D23 3.12790 0.00008 -0.00201 0.00391 0.00191 3.12981 D24 3.12309 0.00010 -0.00466 0.00734 0.00266 3.12574 D25 -0.00949 0.00002 -0.00411 0.00288 -0.00124 -0.01073 D26 -3.13852 0.00002 0.00014 0.00051 0.00065 -3.13788 D27 0.01462 -0.00006 -0.00084 -0.00197 -0.00282 0.01180 D28 0.00120 0.00007 0.00213 0.00094 0.00308 0.00428 D29 -3.12884 -0.00001 0.00114 -0.00154 -0.00038 -3.12922 D30 0.00636 -0.00008 0.00248 -0.00470 -0.00223 0.00413 D31 3.13929 0.00000 0.00192 -0.00038 0.00152 3.14081 D32 -3.12415 -0.00016 0.00157 -0.00713 -0.00556 -3.12970 D33 0.00878 -0.00008 0.00100 -0.00281 -0.00180 0.00698 Item Value Threshold Converged? Maximum Force 0.009240 0.000450 NO RMS Force 0.001761 0.000300 NO Maximum Displacement 0.014084 0.001800 NO RMS Displacement 0.004116 0.001200 NO Predicted change in Energy=-1.421248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718482 0.687204 -0.009505 2 1 0 -0.412484 0.089689 0.894611 3 1 0 -0.406871 0.084095 -0.907523 4 6 0 0.037481 2.008759 -0.008259 5 1 0 0.715990 2.047636 -0.905501 6 1 0 0.706908 2.046183 0.896673 7 6 0 -0.797601 3.232937 -0.006979 8 1 0 -0.241026 4.183081 -0.018298 9 6 0 -2.197007 0.786555 -0.011849 10 1 0 -2.733914 -0.174787 -0.027375 11 6 0 -2.858619 1.954647 0.003031 12 1 0 -3.958004 1.996414 0.004312 13 6 0 -2.139868 3.211112 0.007980 14 1 0 -2.733321 4.137433 0.019549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126093 0.000000 3 H 1.125734 1.802151 0.000000 4 C 1.522494 2.168057 2.170359 0.000000 5 H 2.170551 2.889189 2.261927 1.125579 0.000000 6 H 2.167884 2.254088 2.888844 1.126249 1.802198 7 C 2.546963 3.292596 3.298311 1.481882 2.122083 8 H 3.528342 4.197459 4.197608 2.192109 2.502625 9 C 1.481861 2.119390 2.121384 2.546907 3.297649 10 H 2.192103 2.511781 2.501362 3.528296 4.196678 11 C 2.487320 3.202587 3.215454 2.896628 3.689432 12 H 3.494098 4.122978 4.135088 3.995524 4.761995 13 C 2.896680 3.676037 3.690482 2.487321 3.216216 14 H 3.995560 4.747236 4.764597 3.494191 4.137718 6 7 8 9 10 6 H 0.000000 7 C 2.118613 0.000000 8 H 2.510395 1.101216 0.000000 9 C 3.293145 2.818359 3.919476 0.000000 10 H 4.198313 3.919478 5.020516 1.101221 0.000000 11 C 3.676951 2.425267 3.437756 1.342532 2.133299 12 H 4.749757 3.393709 4.312533 2.136617 2.492692 13 C 3.201713 1.342528 2.133311 2.425311 3.437797 14 H 4.120418 2.136780 2.493000 3.393671 4.312475 11 12 13 14 11 C 0.000000 12 H 1.100178 0.000000 13 C 1.447526 2.186577 0.000000 14 H 2.186441 2.466585 1.100178 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207923 -0.760931 0.002889 2 1 0 1.765547 -1.125647 0.910701 3 1 0 1.782696 -1.131384 -0.891359 4 6 0 1.207499 0.761562 0.001032 5 1 0 1.781774 1.130541 -0.893949 6 1 0 1.765115 1.128440 0.908171 7 6 0 -0.125375 1.409151 -0.006032 8 1 0 -0.114274 2.510229 -0.019535 9 6 0 -0.124588 -1.409207 -0.005157 10 1 0 -0.112916 -2.510287 -0.018380 11 6 0 -1.279123 -0.724090 0.002242 12 1 0 -2.254003 -1.233986 -0.000577 13 6 0 -1.279528 0.723434 0.004241 14 1 0 -2.254789 1.232577 0.009633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1401638 5.0126085 2.6241076 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5631640011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\Cyclobutadiene_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000019 -0.000127 -0.001746 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279775288523E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208406 0.000109887 0.000085616 2 1 0.000003164 0.000195557 -0.000267891 3 1 0.000013163 0.000403754 0.000145425 4 6 0.000003846 -0.000216060 0.000236280 5 1 -0.000348370 -0.000200776 0.000086833 6 1 -0.000152069 -0.000125217 -0.000333011 7 6 -0.000625151 -0.000265857 -0.000005093 8 1 0.000088667 -0.000175289 0.000263025 9 6 -0.000090136 0.000673495 -0.000062924 10 1 0.000197589 0.000013523 0.000203914 11 6 0.000043145 -0.000783046 -0.000180611 12 1 0.000137698 0.000270980 0.000082712 13 6 0.000660724 0.000341290 -0.000103112 14 1 -0.000140675 -0.000242242 -0.000151163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783046 RMS 0.000280572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000969760 RMS 0.000205597 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.57D-04 DEPred=-1.42D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 1.4270D+00 7.7056D-02 Trust test= 1.11D+00 RLast= 2.57D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01952 0.02149 0.02153 0.02155 0.02155 Eigenvalues --- 0.02157 0.02170 0.04588 0.04799 0.06596 Eigenvalues --- 0.06772 0.10534 0.10577 0.10636 0.12868 Eigenvalues --- 0.13315 0.15963 0.16000 0.16025 0.21937 Eigenvalues --- 0.22000 0.22008 0.36977 0.37097 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37280 0.37555 Eigenvalues --- 0.42207 0.44003 0.46415 0.47118 0.56432 Eigenvalues --- 0.79894 RFO step: Lambda=-1.64013092D-05 EMin= 1.95154796D-02 Quartic linear search produced a step of 0.10816. Iteration 1 RMS(Cart)= 0.00305740 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12801 -0.00032 -0.00030 -0.00058 -0.00088 2.12713 R2 2.12733 -0.00033 -0.00032 -0.00061 -0.00094 2.12639 R3 2.87710 -0.00097 -0.00025 -0.00097 -0.00122 2.87588 R4 2.80031 -0.00025 -0.00045 0.00031 -0.00014 2.80017 R5 2.12704 -0.00029 -0.00033 -0.00049 -0.00082 2.12622 R6 2.12830 -0.00036 -0.00030 -0.00071 -0.00101 2.12729 R7 2.80035 -0.00026 -0.00045 0.00028 -0.00017 2.80018 R8 2.08100 -0.00011 -0.00030 0.00001 -0.00030 2.08070 R9 2.53701 -0.00056 -0.00117 0.00002 -0.00115 2.53586 R10 2.08101 -0.00011 -0.00027 -0.00001 -0.00028 2.08072 R11 2.53702 -0.00056 -0.00104 -0.00012 -0.00116 2.53586 R12 2.07904 -0.00013 -0.00048 -0.00011 -0.00059 2.07844 R13 2.73543 -0.00005 -0.00038 0.00087 0.00049 2.73591 R14 2.07903 -0.00013 -0.00050 -0.00010 -0.00060 2.07843 A1 1.85561 0.00007 0.00017 0.00053 0.00069 1.85630 A2 1.90181 -0.00011 0.00000 -0.00065 -0.00065 1.90116 A3 1.88385 0.00009 -0.00002 0.00106 0.00104 1.88489 A4 1.90525 -0.00015 -0.00008 -0.00148 -0.00156 1.90369 A5 1.88687 0.00008 -0.00002 0.00065 0.00063 1.88750 A6 2.02330 0.00003 -0.00003 -0.00002 -0.00005 2.02325 A7 1.90566 -0.00016 -0.00012 -0.00167 -0.00178 1.90388 A8 1.90142 -0.00011 0.00001 -0.00047 -0.00047 1.90095 A9 2.02335 0.00003 0.00000 -0.00008 -0.00009 2.02326 A10 1.85568 0.00007 0.00016 0.00049 0.00064 1.85632 A11 1.88794 0.00006 -0.00009 0.00020 0.00012 1.88806 A12 1.88263 0.00012 0.00006 0.00163 0.00169 1.88433 A13 2.01301 -0.00021 0.00009 -0.00182 -0.00173 2.01128 A14 2.15316 0.00007 -0.00014 0.00051 0.00037 2.15352 A15 2.11702 0.00013 0.00005 0.00131 0.00136 2.11838 A16 2.01302 -0.00021 0.00007 -0.00181 -0.00173 2.01129 A17 2.15318 0.00007 -0.00017 0.00051 0.00034 2.15352 A18 2.11698 0.00014 0.00010 0.00129 0.00139 2.11837 A19 2.12410 0.00034 -0.00007 0.00267 0.00260 2.12670 A20 2.10664 -0.00010 0.00018 -0.00043 -0.00025 2.10639 A21 2.05242 -0.00024 -0.00011 -0.00223 -0.00234 2.05009 A22 2.10658 -0.00009 0.00018 -0.00039 -0.00022 2.10636 A23 2.12438 0.00030 0.00000 0.00221 0.00221 2.12660 A24 2.05221 -0.00021 -0.00017 -0.00182 -0.00199 2.05022 D1 2.01982 -0.00004 0.00018 -0.00016 0.00003 2.01985 D2 0.00005 0.00002 0.00006 0.00044 0.00050 0.00055 D3 -2.12647 -0.00007 -0.00003 -0.00128 -0.00131 -2.12778 D4 0.00014 0.00001 0.00003 0.00038 0.00041 0.00056 D5 -2.01963 0.00007 -0.00009 0.00098 0.00088 -2.01875 D6 2.13703 -0.00001 -0.00018 -0.00074 -0.00092 2.13611 D7 -2.13497 0.00001 0.00014 0.00071 0.00085 -2.13411 D8 2.12845 0.00007 0.00002 0.00131 0.00132 2.12977 D9 0.00192 -0.00002 -0.00007 -0.00041 -0.00048 0.00144 D10 -1.01840 0.00003 0.00016 0.00471 0.00487 -1.01353 D11 2.12373 0.00002 0.00041 0.00389 0.00430 2.12803 D12 0.98209 0.00020 0.00034 0.00620 0.00653 0.98862 D13 -2.15897 0.00019 0.00059 0.00537 0.00596 -2.15301 D14 3.12688 0.00008 0.00019 0.00475 0.00494 3.13183 D15 -0.01417 0.00007 0.00044 0.00393 0.00437 -0.00981 D16 -3.12932 -0.00006 -0.00013 -0.00432 -0.00445 -3.13377 D17 0.01326 -0.00007 -0.00046 -0.00429 -0.00475 0.00851 D18 -0.98310 -0.00021 -0.00036 -0.00642 -0.00678 -0.98988 D19 2.15948 -0.00021 -0.00068 -0.00639 -0.00707 2.15241 D20 1.01739 -0.00003 -0.00019 -0.00492 -0.00511 1.01228 D21 -2.12321 -0.00004 -0.00051 -0.00489 -0.00540 -2.12861 D22 -0.01690 0.00010 0.00063 0.00564 0.00627 -0.01063 D23 3.12981 0.00009 0.00021 0.00494 0.00514 3.13496 D24 3.12574 0.00010 0.00029 0.00567 0.00596 3.13170 D25 -0.01073 0.00008 -0.00013 0.00497 0.00483 -0.00590 D26 -3.13788 0.00000 0.00007 -0.00021 -0.00014 -3.13801 D27 0.01180 -0.00005 -0.00030 -0.00296 -0.00327 0.00853 D28 0.00428 -0.00001 0.00033 -0.00108 -0.00075 0.00354 D29 -3.12922 -0.00006 -0.00004 -0.00383 -0.00388 -3.13310 D30 0.00413 -0.00004 -0.00024 -0.00194 -0.00218 0.00195 D31 3.14081 -0.00003 0.00016 -0.00125 -0.00109 3.13972 D32 -3.12970 -0.00009 -0.00060 -0.00460 -0.00520 -3.13490 D33 0.00698 -0.00007 -0.00020 -0.00392 -0.00411 0.00287 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.013185 0.001800 NO RMS Displacement 0.003057 0.001200 NO Predicted change in Energy=-9.896722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718569 0.687642 -0.009825 2 1 0 -0.410651 0.089510 0.892650 3 1 0 -0.407276 0.087315 -0.909194 4 6 0 0.037058 2.008644 -0.007853 5 1 0 0.713072 2.047103 -0.906453 6 1 0 0.707976 2.043957 0.895394 7 6 0 -0.798096 3.232658 -0.004942 8 1 0 -0.240027 4.181788 -0.011321 9 6 0 -2.197016 0.787048 -0.010519 10 1 0 -2.732247 -0.175117 -0.021674 11 6 0 -2.858657 1.954455 0.001482 12 1 0 -3.957627 1.998753 0.003988 13 6 0 -2.139800 3.211160 0.005505 14 1 0 -2.734959 4.136043 0.013628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125627 0.000000 3 H 1.125238 1.801848 0.000000 4 C 1.521849 2.166662 2.168261 0.000000 5 H 2.168334 2.886468 2.257422 1.125147 0.000000 6 H 2.166574 2.251932 2.885961 1.125714 1.801857 7 C 2.546263 3.291681 3.295997 1.481790 2.121767 8 H 3.526763 4.194403 4.195098 2.190740 2.503306 9 C 1.481786 2.119758 2.121418 2.546251 3.295308 10 H 2.190751 2.509147 2.502409 3.526763 4.194200 11 C 2.486949 3.203893 3.213224 2.896237 3.686486 12 H 3.494381 4.125041 4.134306 3.994715 4.758851 13 C 2.896252 3.677184 3.687373 2.486953 3.213344 14 H 3.994727 4.748633 4.760452 3.494333 4.135110 6 7 8 9 10 6 H 0.000000 7 C 2.119403 0.000000 8 H 2.508219 1.101058 0.000000 9 C 3.292337 2.817449 3.918427 0.000000 10 H 4.195287 3.918437 5.019351 1.101071 0.000000 11 C 3.678037 2.424820 3.437789 1.341921 2.133446 12 H 4.750210 3.391937 4.311197 2.137332 2.495581 13 C 3.203763 1.341917 2.133434 2.424840 3.437819 14 H 4.124092 2.137261 2.495476 3.392010 4.311305 11 12 13 14 11 C 0.000000 12 H 1.099865 0.000000 13 C 1.447783 2.185046 0.000000 14 H 2.185126 2.462319 1.099858 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207692 -0.760673 0.001846 2 1 0 1.767879 -1.124985 0.907663 3 1 0 1.780180 -1.128950 -0.894139 4 6 0 1.207367 0.761175 0.000661 5 1 0 1.779116 1.128470 -0.896085 6 1 0 1.767974 1.126946 0.905737 7 6 0 -0.125449 1.408694 -0.003897 8 1 0 -0.112492 2.509642 -0.012500 9 6 0 -0.124843 -1.408755 -0.003628 10 1 0 -0.111423 -2.509709 -0.012438 11 6 0 -1.278989 -0.724160 0.001649 12 1 0 -2.254814 -1.231574 0.000722 13 6 0 -1.279302 0.723623 0.002667 14 1 0 -2.255269 1.230741 0.005252 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439271 5.0135007 2.6252706 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5830763502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\Cyclobutadiene_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000147 0.000034 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279645314882E-01 A.U. after 9 cycles NFock= 8 Conv=0.76D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065239 0.000124736 0.000131335 2 1 -0.000033606 -0.000056450 -0.000052636 3 1 -0.000026971 0.000063541 -0.000091303 4 6 -0.000076987 -0.000119954 0.000234700 5 1 -0.000069197 0.000006766 -0.000128894 6 1 0.000035987 0.000043279 -0.000089810 7 6 0.000191267 -0.000092352 -0.000017072 8 1 0.000029315 0.000035897 0.000155652 9 6 0.000161262 -0.000115299 -0.000042770 10 1 -0.000012382 -0.000035656 0.000136253 11 6 -0.000080863 -0.000017033 -0.000102446 12 1 -0.000089702 0.000024069 0.000024109 13 6 -0.000012641 0.000076743 -0.000096873 14 1 -0.000080720 0.000061715 -0.000060244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234700 RMS 0.000091827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161147 RMS 0.000055192 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.30D-05 DEPred=-9.90D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.4270D+00 7.4461D-02 Trust test= 1.31D+00 RLast= 2.48D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01117 0.02152 0.02154 0.02155 0.02157 Eigenvalues --- 0.02163 0.02173 0.04499 0.04798 0.06600 Eigenvalues --- 0.06760 0.10533 0.10570 0.11102 0.12869 Eigenvalues --- 0.14090 0.15959 0.16001 0.16041 0.21998 Eigenvalues --- 0.22010 0.22039 0.37041 0.37152 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37547 0.39554 Eigenvalues --- 0.42204 0.43844 0.46415 0.48066 0.56121 Eigenvalues --- 0.85970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.41782774D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48489 -0.48489 Iteration 1 RMS(Cart)= 0.00296443 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12713 -0.00002 -0.00043 0.00004 -0.00039 2.12674 R2 2.12639 0.00003 -0.00046 0.00024 -0.00021 2.12618 R3 2.87588 -0.00011 -0.00059 0.00014 -0.00045 2.87542 R4 2.80017 -0.00005 -0.00007 -0.00022 -0.00028 2.79988 R5 2.12622 0.00006 -0.00040 0.00032 -0.00007 2.12615 R6 2.12729 -0.00005 -0.00049 -0.00003 -0.00052 2.12677 R7 2.80018 -0.00005 -0.00008 -0.00022 -0.00030 2.79987 R8 2.08070 0.00004 -0.00014 0.00017 0.00003 2.08073 R9 2.53586 0.00016 -0.00056 0.00034 -0.00022 2.53564 R10 2.08072 0.00004 -0.00014 0.00015 0.00001 2.08074 R11 2.53586 0.00015 -0.00056 0.00033 -0.00023 2.53564 R12 2.07844 0.00009 -0.00029 0.00027 -0.00002 2.07843 R13 2.73591 0.00013 0.00024 0.00038 0.00062 2.73653 R14 2.07843 0.00010 -0.00029 0.00028 -0.00001 2.07842 A1 1.85630 0.00002 0.00034 0.00009 0.00042 1.85673 A2 1.90116 0.00001 -0.00031 0.00083 0.00051 1.90167 A3 1.88489 -0.00002 0.00051 -0.00024 0.00026 1.88516 A4 1.90369 -0.00002 -0.00076 0.00007 -0.00068 1.90301 A5 1.88750 -0.00005 0.00031 -0.00090 -0.00060 1.88691 A6 2.02325 0.00005 -0.00003 0.00014 0.00012 2.02336 A7 1.90388 -0.00001 -0.00087 0.00001 -0.00085 1.90302 A8 1.90095 0.00002 -0.00023 0.00091 0.00069 1.90164 A9 2.02326 0.00005 -0.00004 0.00014 0.00009 2.02335 A10 1.85632 0.00002 0.00031 0.00008 0.00039 1.85671 A11 1.88806 -0.00006 0.00006 -0.00121 -0.00115 1.88690 A12 1.88433 -0.00001 0.00082 0.00006 0.00088 1.88521 A13 2.01128 0.00000 -0.00084 0.00015 -0.00068 2.01060 A14 2.15352 -0.00001 0.00018 -0.00011 0.00006 2.15358 A15 2.11838 0.00001 0.00066 -0.00004 0.00062 2.11900 A16 2.01129 -0.00001 -0.00084 0.00015 -0.00069 2.01060 A17 2.15352 0.00000 0.00017 -0.00011 0.00006 2.15358 A18 2.11837 0.00001 0.00067 -0.00004 0.00064 2.11901 A19 2.12670 0.00004 0.00126 -0.00013 0.00113 2.12784 A20 2.10639 -0.00005 -0.00012 -0.00002 -0.00015 2.10624 A21 2.05009 0.00000 -0.00113 0.00016 -0.00098 2.04911 A22 2.10636 -0.00004 -0.00011 0.00000 -0.00012 2.10625 A23 2.12660 0.00006 0.00107 -0.00003 0.00104 2.12764 A24 2.05022 -0.00001 -0.00097 0.00004 -0.00092 2.04930 D1 2.01985 0.00003 0.00001 0.00082 0.00083 2.02068 D2 0.00055 0.00001 0.00024 0.00022 0.00046 0.00100 D3 -2.12778 -0.00003 -0.00063 -0.00068 -0.00131 -2.12909 D4 0.00056 0.00001 0.00020 0.00022 0.00042 0.00097 D5 -2.01875 -0.00001 0.00043 -0.00039 0.00004 -2.01871 D6 2.13611 -0.00005 -0.00045 -0.00128 -0.00172 2.13439 D7 -2.13411 0.00005 0.00041 0.00125 0.00167 -2.13245 D8 2.12977 0.00003 0.00064 0.00065 0.00129 2.13106 D9 0.00144 -0.00001 -0.00023 -0.00024 -0.00047 0.00097 D10 -1.01353 0.00009 0.00236 0.00366 0.00602 -1.00751 D11 2.12803 0.00009 0.00208 0.00363 0.00571 2.13374 D12 0.98862 0.00007 0.00317 0.00318 0.00635 0.99497 D13 -2.15301 0.00007 0.00289 0.00315 0.00604 -2.14698 D14 3.13183 0.00005 0.00240 0.00266 0.00506 3.13689 D15 -0.00981 0.00005 0.00212 0.00263 0.00475 -0.00506 D16 -3.13377 -0.00004 -0.00216 -0.00234 -0.00451 -3.13828 D17 0.00851 -0.00004 -0.00230 -0.00268 -0.00499 0.00353 D18 -0.98988 -0.00007 -0.00329 -0.00319 -0.00648 -0.99635 D19 2.15241 -0.00008 -0.00343 -0.00353 -0.00696 2.14545 D20 1.01228 -0.00009 -0.00248 -0.00368 -0.00616 1.00613 D21 -2.12861 -0.00009 -0.00262 -0.00402 -0.00664 -2.13525 D22 -0.01063 0.00006 0.00304 0.00334 0.00638 -0.00425 D23 3.13496 0.00004 0.00249 0.00204 0.00454 3.13949 D24 3.13170 0.00005 0.00289 0.00298 0.00587 3.13757 D25 -0.00590 0.00004 0.00234 0.00168 0.00403 -0.00187 D26 -3.13801 -0.00001 -0.00007 -0.00083 -0.00089 -3.13890 D27 0.00853 -0.00004 -0.00158 -0.00222 -0.00381 0.00473 D28 0.00354 -0.00001 -0.00036 -0.00086 -0.00122 0.00232 D29 -3.13310 -0.00004 -0.00188 -0.00226 -0.00414 -3.13724 D30 0.00195 -0.00002 -0.00106 -0.00083 -0.00189 0.00006 D31 3.13972 0.00000 -0.00053 0.00040 -0.00013 3.13960 D32 -3.13490 -0.00004 -0.00252 -0.00217 -0.00468 -3.13959 D33 0.00287 -0.00003 -0.00199 -0.00093 -0.00292 -0.00005 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.013348 0.001800 NO RMS Displacement 0.002965 0.001200 NO Predicted change in Energy=-3.634956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718597 0.687805 -0.009905 2 1 0 -0.409484 0.088004 0.890797 3 1 0 -0.408790 0.089637 -0.911082 4 6 0 0.036915 2.008595 -0.007301 5 1 0 0.710344 2.047902 -0.907754 6 1 0 0.709882 2.043041 0.894108 7 6 0 -0.798032 3.232552 -0.002806 8 1 0 -0.239197 4.181268 -0.004258 9 6 0 -2.196906 0.787031 -0.008922 10 1 0 -2.731376 -0.175608 -0.015518 11 6 0 -2.858672 1.954258 -0.000273 12 1 0 -3.957588 1.999632 0.002761 13 6 0 -2.139652 3.211248 0.002906 14 1 0 -2.735665 4.135594 0.008113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125423 0.000000 3 H 1.125124 1.801880 0.000000 4 C 1.521608 2.166684 2.167458 0.000000 5 H 2.167456 2.886174 2.255498 1.125108 0.000000 6 H 2.166670 2.252812 2.885468 1.125438 1.801869 7 C 2.545996 3.292063 3.294599 1.481629 2.120736 8 H 3.526208 4.193439 4.194346 2.190150 2.503834 9 C 1.481635 2.119672 2.120757 2.546012 3.293902 10 H 2.190158 2.506408 2.503357 3.526222 4.193508 11 C 2.486748 3.205532 3.210655 2.896105 3.683770 12 H 3.494583 4.126981 4.132451 3.994525 4.756149 13 C 2.896088 3.679196 3.684523 2.486749 3.210163 14 H 3.994513 4.751130 4.756998 3.494505 4.131858 6 7 8 9 10 6 H 0.000000 7 C 2.119716 0.000000 8 H 2.505958 1.101073 0.000000 9 C 3.292787 2.817350 3.918353 0.000000 10 H 4.194291 3.918358 5.019308 1.101079 0.000000 11 C 3.679998 2.424929 3.438203 1.341801 2.133721 12 H 4.752017 3.391595 4.311150 2.137882 2.497118 13 C 3.206056 1.341801 2.133710 2.424922 3.438207 14 H 4.127416 2.137763 2.496917 3.391670 4.311268 11 12 13 14 11 C 0.000000 12 H 1.099856 0.000000 13 C 1.448111 2.184698 0.000000 14 H 2.184817 2.460784 1.099852 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207424 -0.760771 0.000847 2 1 0 1.770127 -1.126030 0.904466 3 1 0 1.776783 -1.128040 -0.897400 4 6 0 1.207389 0.760837 0.000266 5 1 0 1.775844 1.127457 -0.898798 6 1 0 1.770993 1.126782 0.903064 7 6 0 -0.125105 1.408666 -0.001672 8 1 0 -0.111096 2.509643 -0.005375 9 6 0 -0.125034 -1.408684 -0.001889 10 1 0 -0.110951 -2.509664 -0.006126 11 6 0 -1.279054 -0.724096 0.000930 12 1 0 -2.255464 -1.230365 0.001305 13 6 0 -1.279088 0.724014 0.001078 14 1 0 -2.255422 1.230419 0.001505 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1443998 5.0142296 2.6255778 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5882963524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\Cyclobutadiene_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000169 0.000093 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279598369386E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068241 0.000094350 0.000119980 2 1 0.000015358 -0.000104125 0.000032337 3 1 0.000014356 -0.000062627 -0.000147035 4 6 -0.000045974 -0.000114575 0.000150135 5 1 0.000065358 0.000026211 -0.000158415 6 1 0.000092800 0.000036716 0.000023431 7 6 0.000224627 0.000070665 -0.000018622 8 1 -0.000036914 0.000078631 0.000059098 9 6 0.000043293 -0.000227735 -0.000016802 10 1 -0.000085196 -0.000003701 0.000068951 11 6 -0.000015809 0.000322390 -0.000049725 12 1 -0.000084804 -0.000080273 -0.000014211 13 6 -0.000261283 -0.000140806 -0.000048565 14 1 0.000005947 0.000104878 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322390 RMS 0.000109004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243794 RMS 0.000068096 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.69D-06 DEPred=-3.63D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.4270D+00 7.4307D-02 Trust test= 1.29D+00 RLast= 2.48D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00717 0.02153 0.02155 0.02156 0.02157 Eigenvalues --- 0.02175 0.02187 0.04442 0.04804 0.06600 Eigenvalues --- 0.06767 0.10537 0.10568 0.11185 0.12868 Eigenvalues --- 0.15418 0.16000 0.16046 0.16330 0.22000 Eigenvalues --- 0.22011 0.22081 0.37024 0.37127 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37667 0.40172 Eigenvalues --- 0.42206 0.44794 0.46419 0.48640 0.59019 Eigenvalues --- 0.83910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.68658064D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77893 -1.07477 0.29584 Iteration 1 RMS(Cart)= 0.00198634 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12674 0.00009 -0.00004 0.00007 0.00003 2.12678 R2 2.12618 0.00016 0.00011 0.00024 0.00036 2.12653 R3 2.87542 0.00011 0.00001 -0.00018 -0.00017 2.87525 R4 2.79988 0.00015 -0.00018 0.00038 0.00020 2.80008 R5 2.12615 0.00017 0.00018 0.00026 0.00044 2.12659 R6 2.12677 0.00008 -0.00011 0.00006 -0.00005 2.12672 R7 2.79987 0.00015 -0.00018 0.00039 0.00020 2.80007 R8 2.08073 0.00005 0.00011 -0.00003 0.00008 2.08080 R9 2.53564 0.00024 0.00017 0.00011 0.00028 2.53592 R10 2.08074 0.00004 0.00010 -0.00003 0.00007 2.08080 R11 2.53564 0.00024 0.00017 0.00011 0.00027 2.53591 R12 2.07843 0.00008 0.00016 -0.00005 0.00011 2.07854 R13 2.73653 -0.00004 0.00034 -0.00049 -0.00015 2.73638 R14 2.07842 0.00008 0.00017 -0.00005 0.00012 2.07854 A1 1.85673 -0.00001 0.00013 -0.00006 0.00006 1.85679 A2 1.90167 0.00003 0.00059 -0.00002 0.00057 1.90224 A3 1.88516 0.00000 -0.00010 0.00050 0.00040 1.88556 A4 1.90301 0.00002 -0.00007 -0.00034 -0.00041 1.90260 A5 1.88691 -0.00003 -0.00065 0.00003 -0.00062 1.88629 A6 2.02336 -0.00001 0.00011 -0.00010 0.00000 2.02336 A7 1.90302 0.00002 -0.00014 -0.00032 -0.00046 1.90256 A8 1.90164 0.00003 0.00067 -0.00004 0.00063 1.90227 A9 2.02335 0.00000 0.00010 -0.00009 0.00000 2.02335 A10 1.85671 -0.00001 0.00012 -0.00005 0.00006 1.85678 A11 1.88690 -0.00003 -0.00093 0.00006 -0.00087 1.88603 A12 1.88521 0.00000 0.00018 0.00046 0.00064 1.88585 A13 2.01060 0.00007 -0.00002 0.00038 0.00036 2.01097 A14 2.15358 0.00000 -0.00006 0.00009 0.00003 2.15362 A15 2.11900 -0.00007 0.00008 -0.00048 -0.00040 2.11860 A16 2.01060 0.00007 -0.00003 0.00039 0.00036 2.01096 A17 2.15358 0.00000 -0.00006 0.00010 0.00004 2.15361 A18 2.11901 -0.00008 0.00008 -0.00048 -0.00040 2.11861 A19 2.12784 -0.00009 0.00011 -0.00043 -0.00032 2.12752 A20 2.10624 0.00000 -0.00004 0.00001 -0.00003 2.10621 A21 2.04911 0.00009 -0.00007 0.00042 0.00035 2.04946 A22 2.10625 0.00000 -0.00003 0.00000 -0.00003 2.10622 A23 2.12764 -0.00007 0.00016 -0.00031 -0.00016 2.12748 A24 2.04930 0.00006 -0.00013 0.00032 0.00019 2.04949 D1 2.02068 0.00001 0.00064 -0.00025 0.00039 2.02107 D2 0.00100 0.00000 0.00021 0.00001 0.00022 0.00122 D3 -2.12909 -0.00002 -0.00063 -0.00050 -0.00113 -2.13022 D4 0.00097 0.00000 0.00020 0.00002 0.00022 0.00120 D5 -2.01871 -0.00001 -0.00023 0.00028 0.00005 -2.01865 D6 2.13439 -0.00003 -0.00107 -0.00022 -0.00129 2.13310 D7 -2.13245 0.00003 0.00104 0.00032 0.00137 -2.13108 D8 2.13106 0.00002 0.00061 0.00058 0.00120 2.13225 D9 0.00097 0.00000 -0.00023 0.00008 -0.00015 0.00082 D10 -1.00751 0.00005 0.00325 0.00113 0.00438 -1.00313 D11 2.13374 0.00005 0.00318 0.00126 0.00443 2.13817 D12 0.99497 0.00003 0.00301 0.00133 0.00434 0.99931 D13 -2.14698 0.00003 0.00294 0.00146 0.00439 -2.14258 D14 3.13689 0.00002 0.00248 0.00084 0.00331 3.14020 D15 -0.00506 0.00002 0.00241 0.00096 0.00337 -0.00169 D16 -3.13828 -0.00002 -0.00219 -0.00079 -0.00299 -3.14126 D17 0.00353 -0.00002 -0.00248 -0.00089 -0.00337 0.00016 D18 -0.99635 -0.00002 -0.00304 -0.00124 -0.00428 -1.00063 D19 2.14545 -0.00003 -0.00333 -0.00133 -0.00466 2.14079 D20 1.00613 -0.00005 -0.00328 -0.00104 -0.00432 1.00180 D21 -2.13525 -0.00005 -0.00357 -0.00113 -0.00471 -2.13996 D22 -0.00425 0.00002 0.00311 0.00072 0.00383 -0.00042 D23 3.13949 0.00001 0.00201 0.00033 0.00235 -3.14135 D24 3.13757 0.00002 0.00281 0.00061 0.00342 3.14099 D25 -0.00187 0.00001 0.00171 0.00023 0.00194 0.00007 D26 -3.13890 -0.00001 -0.00065 -0.00073 -0.00139 -3.14029 D27 0.00473 -0.00002 -0.00200 -0.00122 -0.00322 0.00151 D28 0.00232 -0.00001 -0.00073 -0.00060 -0.00133 0.00098 D29 -3.13724 -0.00002 -0.00207 -0.00109 -0.00316 -3.14040 D30 0.00006 0.00000 -0.00083 0.00036 -0.00046 -0.00040 D31 3.13960 0.00001 0.00022 0.00073 0.00095 3.14055 D32 -3.13959 -0.00001 -0.00211 -0.00010 -0.00221 3.14139 D33 -0.00005 0.00000 -0.00106 0.00026 -0.00079 -0.00084 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.008610 0.001800 NO RMS Displacement 0.001986 0.001200 NO Predicted change in Energy=-1.077998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718448 0.687770 -0.009720 2 1 0 -0.408347 0.086553 0.889720 3 1 0 -0.409821 0.090848 -0.912361 4 6 0 0.037032 2.008475 -0.006908 5 1 0 0.708747 2.048424 -0.908904 6 1 0 0.711767 2.042534 0.893162 7 6 0 -0.797959 3.232525 -0.001366 8 1 0 -0.239430 4.181469 0.000298 9 6 0 -2.196859 0.787014 -0.007665 10 1 0 -2.731702 -0.175473 -0.011119 11 6 0 -2.858729 1.954365 -0.001691 12 1 0 -3.957721 1.999370 0.000921 13 6 0 -2.139737 3.211281 0.001307 14 1 0 -2.735609 4.135803 0.005192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125441 0.000000 3 H 1.125312 1.802087 0.000000 4 C 1.521519 2.167046 2.167214 0.000000 5 H 2.167209 2.886500 2.254620 1.125341 0.000000 6 H 2.167048 2.254003 2.885646 1.125412 1.802078 7 C 2.546011 3.292867 3.294040 1.481736 2.120350 8 H 3.526400 4.193798 4.194659 2.190523 2.505109 9 C 1.481739 2.120076 2.120525 2.546023 3.293316 10 H 2.190521 2.505624 2.504854 3.526406 4.193856 11 C 2.486992 3.207445 3.209231 2.896271 3.682223 12 H 3.494753 4.128789 4.130876 3.994771 4.754589 13 C 2.896255 3.681157 3.683002 2.486993 3.208517 14 H 3.994758 4.753416 4.755297 3.494740 4.129929 6 7 8 9 10 6 H 0.000000 7 C 2.120267 0.000000 8 H 2.505399 1.101114 0.000000 9 C 3.293618 2.817354 3.918407 0.000000 10 H 4.194611 3.918407 5.019412 1.101114 0.000000 11 C 3.681980 2.424968 3.438128 1.341944 2.133643 12 H 4.754164 3.391869 4.311293 2.137877 2.496640 13 C 3.208185 1.341949 2.133643 2.424956 3.438122 14 H 4.129730 2.137859 2.496602 3.391873 4.311309 11 12 13 14 11 C 0.000000 12 H 1.099917 0.000000 13 C 1.448032 2.184901 0.000000 14 H 2.184921 2.461284 1.099918 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207465 -0.760858 0.000307 2 1 0 1.772225 -1.126904 0.902346 3 1 0 1.774623 -1.127705 -0.899739 4 6 0 1.207599 0.760661 -0.000086 5 1 0 1.773764 1.126915 -0.901034 6 1 0 1.773499 1.127098 0.901043 7 6 0 -0.124918 1.408687 -0.000206 8 1 0 -0.111187 2.509715 -0.000818 9 6 0 -0.125161 -1.408667 -0.000570 10 1 0 -0.111603 -2.509697 -0.001661 11 6 0 -1.279252 -0.723913 0.000240 12 1 0 -2.255596 -1.230440 0.000770 13 6 0 -1.279126 0.724119 0.000188 14 1 0 -2.255368 1.230844 -0.000143 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1443880 5.0133956 2.6253621 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5845286692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\Cyclobutadiene_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000126 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279581622440E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042079 0.000003179 0.000058591 2 1 0.000005237 -0.000049529 0.000006303 3 1 0.000001192 -0.000047711 -0.000055148 4 6 -0.000023594 0.000031027 0.000035719 5 1 0.000043248 0.000021453 -0.000047985 6 1 0.000042042 0.000024238 0.000014655 7 6 0.000070346 0.000038526 -0.000012444 8 1 -0.000020059 0.000024510 0.000008397 9 6 0.000005611 -0.000085298 -0.000003450 10 1 -0.000031650 0.000004961 0.000019120 11 6 0.000041351 0.000125892 -0.000006220 12 1 -0.000037802 -0.000053836 -0.000021358 13 6 -0.000078485 -0.000094887 -0.000013914 14 1 0.000024644 0.000057477 0.000017733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125892 RMS 0.000044020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130976 RMS 0.000029517 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.67D-06 DEPred=-1.08D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.4270D+00 4.9984D-02 Trust test= 1.55D+00 RLast= 1.67D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00628 0.02153 0.02155 0.02156 0.02157 Eigenvalues --- 0.02174 0.02188 0.04395 0.04810 0.06600 Eigenvalues --- 0.06787 0.10539 0.10568 0.11276 0.12863 Eigenvalues --- 0.13722 0.15999 0.16007 0.16190 0.22000 Eigenvalues --- 0.22011 0.22116 0.36980 0.37099 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37578 0.37952 Eigenvalues --- 0.42206 0.44292 0.46420 0.49155 0.57258 Eigenvalues --- 0.79734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.21845032D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35740 -0.35654 -0.10160 0.10074 Iteration 1 RMS(Cart)= 0.00058845 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12678 0.00003 0.00010 -0.00005 0.00005 2.12683 R2 2.12653 0.00007 0.00022 0.00001 0.00023 2.12676 R3 2.87525 0.00013 0.00006 0.00009 0.00015 2.87541 R4 2.80008 0.00003 0.00008 -0.00006 0.00002 2.80010 R5 2.12659 0.00007 0.00024 -0.00001 0.00023 2.12681 R6 2.12672 0.00004 0.00008 -0.00003 0.00006 2.12678 R7 2.80007 0.00003 0.00009 -0.00006 0.00003 2.80010 R8 2.08080 0.00001 0.00006 -0.00004 0.00002 2.08082 R9 2.53592 0.00005 0.00022 -0.00011 0.00011 2.53602 R10 2.08080 0.00001 0.00005 -0.00003 0.00002 2.08082 R11 2.53591 0.00005 0.00021 -0.00009 0.00012 2.53603 R12 2.07854 0.00004 0.00010 0.00001 0.00011 2.07865 R13 2.73638 -0.00001 -0.00010 -0.00003 -0.00013 2.73625 R14 2.07854 0.00004 0.00011 0.00001 0.00011 2.07866 A1 1.85679 -0.00001 -0.00005 -0.00011 -0.00015 1.85664 A2 1.90224 0.00002 0.00027 0.00006 0.00033 1.90257 A3 1.88556 0.00000 0.00004 0.00012 0.00016 1.88571 A4 1.90260 0.00002 0.00001 -0.00002 -0.00001 1.90259 A5 1.88629 -0.00002 -0.00029 -0.00005 -0.00034 1.88595 A6 2.02336 -0.00001 0.00001 -0.00001 0.00000 2.02336 A7 1.90256 0.00002 0.00001 0.00001 0.00003 1.90259 A8 1.90227 0.00002 0.00027 0.00002 0.00030 1.90257 A9 2.02335 -0.00001 0.00001 0.00000 0.00001 2.02336 A10 1.85678 -0.00001 -0.00004 -0.00010 -0.00014 1.85663 A11 1.88603 -0.00001 -0.00032 0.00004 -0.00029 1.88574 A12 1.88585 -0.00001 0.00006 0.00002 0.00008 1.88592 A13 2.01097 0.00004 0.00030 0.00000 0.00030 2.01127 A14 2.15362 -0.00001 -0.00003 -0.00003 -0.00005 2.15356 A15 2.11860 -0.00003 -0.00028 0.00003 -0.00025 2.11836 A16 2.01096 0.00004 0.00030 0.00000 0.00030 2.01126 A17 2.15361 -0.00001 -0.00002 -0.00003 -0.00005 2.15356 A18 2.11861 -0.00003 -0.00028 0.00003 -0.00025 2.11836 A19 2.12752 -0.00007 -0.00037 -0.00013 -0.00051 2.12701 A20 2.10621 0.00002 0.00001 0.00004 0.00006 2.10626 A21 2.04946 0.00005 0.00036 0.00009 0.00045 2.04991 A22 2.10622 0.00002 0.00001 0.00003 0.00004 2.10626 A23 2.12748 -0.00006 -0.00028 -0.00017 -0.00045 2.12703 A24 2.04949 0.00005 0.00027 0.00014 0.00040 2.04989 D1 2.02107 0.00000 0.00014 -0.00015 -0.00002 2.02105 D2 0.00122 0.00000 0.00003 -0.00005 -0.00002 0.00119 D3 -2.13022 0.00000 -0.00027 -0.00009 -0.00037 -2.13059 D4 0.00120 0.00000 0.00004 -0.00005 -0.00001 0.00119 D5 -2.01865 -0.00001 -0.00007 0.00006 -0.00001 -2.01867 D6 2.13310 -0.00001 -0.00037 0.00001 -0.00036 2.13274 D7 -2.13108 0.00001 0.00040 0.00004 0.00044 -2.13064 D8 2.13225 0.00001 0.00030 0.00014 0.00044 2.13269 D9 0.00082 0.00000 -0.00001 0.00010 0.00009 0.00091 D10 -1.00313 0.00002 0.00108 0.00026 0.00134 -1.00179 D11 2.13817 0.00002 0.00116 0.00029 0.00145 2.13962 D12 0.99931 0.00000 0.00090 0.00017 0.00107 1.00037 D13 -2.14258 0.00000 0.00098 0.00020 0.00118 -2.14141 D14 3.14020 0.00000 0.00069 0.00010 0.00079 3.14099 D15 -0.00169 0.00000 0.00077 0.00013 0.00090 -0.00079 D16 -3.14126 0.00000 -0.00062 -0.00022 -0.00085 3.14107 D17 0.00016 0.00000 -0.00073 -0.00013 -0.00086 -0.00070 D18 -1.00063 0.00001 -0.00085 -0.00018 -0.00103 -1.00166 D19 2.14079 0.00001 -0.00096 -0.00008 -0.00104 2.13975 D20 1.00180 -0.00002 -0.00104 -0.00027 -0.00130 1.00050 D21 -2.13996 -0.00002 -0.00114 -0.00018 -0.00132 -2.14128 D22 -0.00042 0.00000 0.00074 -0.00006 0.00068 0.00026 D23 -3.14135 0.00000 0.00032 -0.00017 0.00016 -3.14119 D24 3.14099 0.00000 0.00063 0.00004 0.00066 -3.14153 D25 0.00007 0.00000 0.00021 -0.00007 0.00014 0.00021 D26 -3.14029 -0.00001 -0.00048 -0.00036 -0.00085 -3.14114 D27 0.00151 -0.00001 -0.00082 -0.00034 -0.00116 0.00035 D28 0.00098 -0.00001 -0.00040 -0.00033 -0.00073 0.00025 D29 -3.14040 -0.00001 -0.00074 -0.00030 -0.00104 -3.14144 D30 -0.00040 0.00001 0.00005 0.00030 0.00035 -0.00005 D31 3.14055 0.00001 0.00045 0.00040 0.00085 3.14140 D32 3.14139 0.00001 -0.00027 0.00033 0.00006 3.14145 D33 -0.00084 0.00001 0.00013 0.00043 0.00056 -0.00029 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002403 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.843455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718442 0.687715 -0.009551 2 1 0 -0.408054 0.086000 0.889493 3 1 0 -0.410273 0.090947 -0.912602 4 6 0 0.037076 2.008491 -0.006848 5 1 0 0.708380 2.048679 -0.909290 6 1 0 0.712422 2.042653 0.892796 7 6 0 -0.797910 3.232562 -0.001037 8 1 0 -0.239649 4.181674 0.001388 9 6 0 -2.196864 0.786960 -0.007257 10 1 0 -2.732004 -0.175378 -0.009848 11 6 0 -2.858702 1.954405 -0.002173 12 1 0 -3.957776 1.998920 -0.000153 13 6 0 -2.139745 3.211259 0.000995 14 1 0 -2.735276 4.136070 0.004953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125469 0.000000 3 H 1.125434 1.802103 0.000000 4 C 1.521599 2.167381 2.167369 0.000000 5 H 2.167389 2.886893 2.254797 1.125462 0.000000 6 H 2.167362 2.254766 2.886012 1.125442 1.802101 7 C 2.546101 3.293308 3.294079 1.481751 2.120239 8 H 3.526629 4.194239 4.195061 2.190747 2.505547 9 C 1.481751 2.120223 2.120375 2.546100 3.293333 10 H 2.190745 2.505569 2.505261 3.526627 4.194242 11 C 2.487021 3.208065 3.208763 2.896287 3.681824 12 H 3.494658 4.129317 4.130097 3.994869 4.754158 13 C 2.896289 3.681769 3.682673 2.487019 3.208119 14 H 3.994870 4.754097 4.755057 3.494663 4.129384 6 7 8 9 10 6 H 0.000000 7 C 2.120359 0.000000 8 H 2.505286 1.101125 0.000000 9 C 3.294056 2.817460 3.918527 0.000000 10 H 4.195056 3.918526 5.019548 1.101124 0.000000 11 C 3.682619 2.424984 3.438049 1.342007 2.133561 12 H 4.754999 3.392141 4.311482 2.137688 2.496033 13 C 3.208707 1.342005 2.133558 2.424986 3.438051 14 H 4.130046 2.137697 2.496046 3.392135 4.311475 11 12 13 14 11 C 0.000000 12 H 1.099976 0.000000 13 C 1.447962 2.185178 0.000000 14 H 2.185166 2.462101 1.099977 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207552 -0.760798 0.000256 2 1 0 1.772990 -1.127085 0.901806 3 1 0 1.774119 -1.127689 -0.900297 4 6 0 1.207548 0.760801 -0.000247 5 1 0 1.773057 1.127107 -0.901737 6 1 0 1.774047 1.127680 0.900363 7 6 0 -0.125033 1.408730 0.000124 8 1 0 -0.111718 2.509774 0.000270 9 6 0 -0.125029 -1.408730 -0.000161 10 1 0 -0.111708 -2.509774 -0.000391 11 6 0 -1.279196 -0.723982 -0.000049 12 1 0 -2.255320 -1.231061 0.000054 13 6 0 -1.279198 0.723980 0.000069 14 1 0 -2.255333 1.231040 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439314 5.0133628 2.6252359 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5822155524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\Cyclobutadiene_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000036 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279579330955E-01 A.U. after 9 cycles NFock= 8 Conv=0.17D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019881 -0.000013482 0.000015799 2 1 0.000005706 -0.000001703 -0.000007329 3 1 0.000003192 -0.000004601 -0.000003253 4 6 0.000002692 0.000023860 -0.000008389 5 1 0.000004458 -0.000003779 0.000004174 6 1 0.000004929 -0.000000743 0.000000376 7 6 -0.000000546 0.000004833 -0.000002723 8 1 -0.000000591 -0.000001752 -0.000000697 9 6 -0.000004153 0.000000474 0.000000959 10 1 0.000000752 0.000001400 0.000002147 11 6 0.000011306 0.000019754 0.000002565 12 1 0.000002110 -0.000004797 -0.000009805 13 6 -0.000017085 -0.000020915 -0.000003583 14 1 0.000007111 0.000001451 0.000009759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023860 RMS 0.000008837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019936 RMS 0.000004297 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.29D-07 DEPred=-1.84D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.81D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00621 0.01948 0.02154 0.02155 0.02156 Eigenvalues --- 0.02159 0.02179 0.04384 0.04771 0.06599 Eigenvalues --- 0.06717 0.10539 0.10552 0.11438 0.12295 Eigenvalues --- 0.12882 0.15889 0.16001 0.16077 0.22000 Eigenvalues --- 0.22011 0.22176 0.36840 0.37100 0.37168 Eigenvalues --- 0.37230 0.37230 0.37231 0.37554 0.38622 Eigenvalues --- 0.42207 0.43809 0.46418 0.49951 0.55268 Eigenvalues --- 0.81282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.31270 -0.36976 0.00639 0.08952 -0.03886 Iteration 1 RMS(Cart)= 0.00010816 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12683 0.00000 0.00000 -0.00001 -0.00001 2.12682 R2 2.12676 0.00001 0.00003 0.00000 0.00003 2.12679 R3 2.87541 0.00002 0.00003 0.00002 0.00005 2.87546 R4 2.80010 0.00000 0.00000 -0.00001 0.00000 2.80010 R5 2.12681 0.00000 0.00002 -0.00001 0.00000 2.12682 R6 2.12678 0.00000 0.00001 0.00000 0.00001 2.12679 R7 2.80010 0.00000 0.00001 -0.00001 0.00000 2.80010 R8 2.08082 0.00000 -0.00001 0.00001 -0.00001 2.08082 R9 2.53602 0.00000 -0.00002 0.00003 0.00001 2.53604 R10 2.08082 0.00000 -0.00001 0.00000 0.00000 2.08082 R11 2.53603 0.00000 -0.00001 0.00002 0.00001 2.53603 R12 2.07865 0.00000 0.00001 -0.00001 0.00000 2.07865 R13 2.73625 -0.00002 -0.00005 -0.00001 -0.00006 2.73619 R14 2.07866 0.00000 0.00000 -0.00001 0.00000 2.07865 A1 1.85664 0.00000 -0.00005 -0.00001 -0.00006 1.85658 A2 1.90257 0.00000 0.00002 0.00000 0.00002 1.90259 A3 1.88571 0.00001 0.00005 0.00004 0.00009 1.88581 A4 1.90259 0.00000 -0.00001 -0.00002 -0.00002 1.90256 A5 1.88595 0.00000 -0.00002 -0.00001 -0.00002 1.88593 A6 2.02336 0.00000 -0.00001 0.00000 -0.00001 2.02335 A7 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A8 1.90257 0.00000 0.00000 -0.00001 -0.00001 1.90256 A9 2.02336 0.00000 0.00000 0.00000 -0.00001 2.02335 A10 1.85663 0.00000 -0.00004 -0.00001 -0.00006 1.85657 A11 1.88574 0.00000 0.00002 0.00004 0.00006 1.88580 A12 1.88592 0.00000 0.00001 0.00000 0.00001 1.88593 A13 2.01127 0.00000 0.00004 -0.00003 0.00001 2.01128 A14 2.15356 0.00000 -0.00001 0.00000 -0.00001 2.15356 A15 2.11836 0.00000 -0.00003 0.00003 -0.00001 2.11835 A16 2.01126 0.00000 0.00004 -0.00003 0.00001 2.01128 A17 2.15356 0.00000 -0.00001 0.00000 0.00000 2.15356 A18 2.11836 0.00000 -0.00003 0.00002 -0.00001 2.11835 A19 2.12701 -0.00001 -0.00010 0.00003 -0.00007 2.12695 A20 2.10626 0.00000 0.00002 0.00000 0.00001 2.10628 A21 2.04991 0.00000 0.00008 -0.00002 0.00006 2.04996 A22 2.10626 0.00000 0.00001 0.00000 0.00001 2.10628 A23 2.12703 -0.00001 -0.00010 0.00002 -0.00008 2.12695 A24 2.04989 0.00001 0.00008 -0.00002 0.00007 2.04996 D1 2.02105 -0.00001 -0.00007 -0.00005 -0.00012 2.02093 D2 0.00119 0.00000 -0.00002 -0.00002 -0.00004 0.00115 D3 -2.13059 0.00000 -0.00004 -0.00001 -0.00004 -2.13063 D4 0.00119 0.00000 -0.00002 -0.00002 -0.00004 0.00115 D5 -2.01867 0.00000 0.00002 0.00001 0.00003 -2.01863 D6 2.13274 0.00000 0.00001 0.00002 0.00004 2.13278 D7 -2.13064 0.00000 0.00001 0.00001 0.00001 -2.13062 D8 2.13269 0.00000 0.00005 0.00003 0.00009 2.13278 D9 0.00091 0.00000 0.00004 0.00005 0.00009 0.00100 D10 -1.00179 0.00000 0.00005 0.00001 0.00006 -1.00173 D11 2.13962 0.00000 0.00008 0.00004 0.00012 2.13973 D12 1.00037 0.00000 0.00002 0.00001 0.00002 1.00040 D13 -2.14141 0.00000 0.00004 0.00004 0.00008 -2.14133 D14 3.14099 0.00000 -0.00001 -0.00002 -0.00003 3.14096 D15 -0.00079 0.00000 0.00002 0.00001 0.00003 -0.00076 D16 3.14107 0.00000 -0.00004 -0.00007 -0.00010 3.14097 D17 -0.00070 0.00000 -0.00001 -0.00004 -0.00005 -0.00075 D18 -1.00166 0.00000 -0.00001 -0.00005 -0.00006 -1.00172 D19 2.13975 0.00000 0.00002 -0.00002 0.00000 2.13974 D20 1.00050 0.00000 -0.00005 -0.00005 -0.00009 1.00041 D21 -2.14128 0.00000 -0.00002 -0.00002 -0.00004 -2.14131 D22 0.00026 0.00000 -0.00009 -0.00003 -0.00011 0.00014 D23 -3.14119 0.00000 -0.00011 -0.00011 -0.00022 -3.14141 D24 -3.14153 0.00000 -0.00005 0.00000 -0.00005 -3.14158 D25 0.00021 0.00000 -0.00008 -0.00008 -0.00016 0.00004 D26 -3.14114 0.00000 -0.00015 -0.00012 -0.00026 -3.14140 D27 0.00035 0.00000 -0.00011 -0.00008 -0.00019 0.00016 D28 0.00025 0.00000 -0.00012 -0.00008 -0.00020 0.00005 D29 -3.14144 0.00000 -0.00009 -0.00004 -0.00013 -3.14157 D30 -0.00005 0.00000 0.00015 0.00009 0.00024 0.00019 D31 3.14140 0.00001 0.00018 0.00017 0.00034 -3.14144 D32 3.14145 0.00001 0.00018 0.00012 0.00030 -3.14144 D33 -0.00029 0.00001 0.00021 0.00020 0.00041 0.00012 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-7.349931D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1255 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1254 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5216 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4818 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1255 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1254 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4818 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1011 -DE/DX = 0.0 ! ! R9 R(7,13) 1.342 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1011 -DE/DX = 0.0 ! ! R11 R(9,11) 1.342 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1 -DE/DX = 0.0 ! ! R13 R(11,13) 1.448 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3774 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0091 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.0434 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0102 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.0571 -DE/DX = 0.0 ! ! A6 A(4,1,9) 115.93 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0101 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.0093 -DE/DX = 0.0 ! ! A9 A(1,4,7) 115.9301 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3772 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.0451 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.0555 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.2371 -DE/DX = 0.0 ! ! A14 A(4,7,13) 123.39 -DE/DX = 0.0 ! ! A15 A(8,7,13) 121.3729 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.237 -DE/DX = 0.0 ! ! A17 A(1,9,11) 123.3899 -DE/DX = 0.0 ! ! A18 A(10,9,11) 121.3731 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8689 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.68 -DE/DX = 0.0 ! ! A21 A(12,11,13) 117.4511 -DE/DX = 0.0 ! ! A22 A(7,13,11) 120.68 -DE/DX = 0.0 ! ! A23 A(7,13,14) 121.87 -DE/DX = 0.0 ! ! A24 A(11,13,14) 117.45 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.7975 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0684 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -122.0736 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0681 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.6611 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 122.197 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -122.0766 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 122.1942 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 0.0523 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -57.3984 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 122.5909 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 57.3172 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -122.6935 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 179.9655 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -0.0453 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 179.9703 -DE/DX = 0.0 ! ! D17 D(1,4,7,13) -0.0403 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -57.3908 -DE/DX = 0.0 ! ! D19 D(5,4,7,13) 122.5986 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 57.3244 -DE/DX = 0.0 ! ! D21 D(6,4,7,13) -122.6862 -DE/DX = 0.0 ! ! D22 D(4,7,13,11) 0.0147 -DE/DX = 0.0 ! ! D23 D(4,7,13,14) -179.9769 -DE/DX = 0.0 ! ! D24 D(8,7,13,11) -179.9966 -DE/DX = 0.0 ! ! D25 D(8,7,13,14) 0.0119 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -179.9742 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 0.0199 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.0144 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.9915 -DE/DX = 0.0 ! ! D30 D(9,11,13,7) -0.0028 -DE/DX = 0.0 ! ! D31 D(9,11,13,14) -180.0108 -DE/DX = 0.0 ! ! D32 D(12,11,13,7) -180.0084 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -0.0165 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718442 0.687715 -0.009551 2 1 0 -0.408054 0.086000 0.889493 3 1 0 -0.410273 0.090947 -0.912602 4 6 0 0.037076 2.008491 -0.006848 5 1 0 0.708380 2.048679 -0.909290 6 1 0 0.712422 2.042653 0.892796 7 6 0 -0.797910 3.232562 -0.001037 8 1 0 -0.239649 4.181674 0.001388 9 6 0 -2.196864 0.786960 -0.007257 10 1 0 -2.732004 -0.175378 -0.009848 11 6 0 -2.858702 1.954405 -0.002173 12 1 0 -3.957776 1.998920 -0.000153 13 6 0 -2.139745 3.211259 0.000995 14 1 0 -2.735276 4.136070 0.004953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125469 0.000000 3 H 1.125434 1.802103 0.000000 4 C 1.521599 2.167381 2.167369 0.000000 5 H 2.167389 2.886893 2.254797 1.125462 0.000000 6 H 2.167362 2.254766 2.886012 1.125442 1.802101 7 C 2.546101 3.293308 3.294079 1.481751 2.120239 8 H 3.526629 4.194239 4.195061 2.190747 2.505547 9 C 1.481751 2.120223 2.120375 2.546100 3.293333 10 H 2.190745 2.505569 2.505261 3.526627 4.194242 11 C 2.487021 3.208065 3.208763 2.896287 3.681824 12 H 3.494658 4.129317 4.130097 3.994869 4.754158 13 C 2.896289 3.681769 3.682673 2.487019 3.208119 14 H 3.994870 4.754097 4.755057 3.494663 4.129384 6 7 8 9 10 6 H 0.000000 7 C 2.120359 0.000000 8 H 2.505286 1.101125 0.000000 9 C 3.294056 2.817460 3.918527 0.000000 10 H 4.195056 3.918526 5.019548 1.101124 0.000000 11 C 3.682619 2.424984 3.438049 1.342007 2.133561 12 H 4.754999 3.392141 4.311482 2.137688 2.496033 13 C 3.208707 1.342005 2.133558 2.424986 3.438051 14 H 4.130046 2.137697 2.496046 3.392135 4.311475 11 12 13 14 11 C 0.000000 12 H 1.099976 0.000000 13 C 1.447962 2.185178 0.000000 14 H 2.185166 2.462101 1.099977 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207552 -0.760798 0.000256 2 1 0 1.772990 -1.127085 0.901806 3 1 0 1.774119 -1.127689 -0.900297 4 6 0 1.207548 0.760801 -0.000247 5 1 0 1.773057 1.127107 -0.901737 6 1 0 1.774047 1.127680 0.900363 7 6 0 -0.125033 1.408730 0.000124 8 1 0 -0.111718 2.509774 0.000270 9 6 0 -0.125029 -1.408730 -0.000161 10 1 0 -0.111708 -2.509774 -0.000391 11 6 0 -1.279196 -0.723982 -0.000049 12 1 0 -2.255320 -1.231061 0.000054 13 6 0 -1.279198 0.723980 0.000069 14 1 0 -2.255333 1.231040 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439314 5.0133628 2.6252359 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.41829 -1.15926 -1.15913 -0.87923 -0.83146 Alpha occ. eigenvalues -- -0.63816 -0.60792 -0.57509 -0.55091 -0.51307 Alpha occ. eigenvalues -- -0.49032 -0.45799 -0.43045 -0.42036 -0.41931 Alpha occ. eigenvalues -- -0.32076 Alpha virt. eigenvalues -- 0.01695 0.08305 0.14068 0.14200 0.14625 Alpha virt. eigenvalues -- 0.15706 0.16136 0.16394 0.17317 0.17705 Alpha virt. eigenvalues -- 0.18066 0.19098 0.19316 0.21425 0.21477 Alpha virt. eigenvalues -- 0.22623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127744 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.913851 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.913847 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127744 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.913850 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913848 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154030 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878267 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.154031 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878267 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.139229 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873033 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 H 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 C 4.139227 0.000000 14 H 0.000000 0.873033 Mulliken charges: 1 1 C -0.127744 2 H 0.086149 3 H 0.086153 4 C -0.127744 5 H 0.086150 6 H 0.086152 7 C -0.154030 8 H 0.121733 9 C -0.154031 10 H 0.121733 11 C -0.139229 12 H 0.126967 13 C -0.139227 14 H 0.126967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044558 4 C 0.044558 7 C -0.032296 9 C -0.032298 11 C -0.012262 13 C -0.012260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4556 Y= 0.0000 Z= 0.0000 Tot= 0.4556 N-N= 1.315822155524D+02 E-N=-2.211802583298D+02 KE=-2.018484522566D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RAM1|ZDO|C6H8|OI513|14-Dec-2015|0| |# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7184416862,0.6877150001,-0.0095505892|H,-0.40805414 78,0.0860002331,0.8894927745|H,-0.4102730346,0.0909471355,-0.912602469 4|C,0.0370761188,2.0084910321,-0.0068482042|H,0.708380173,2.0486787037 ,-0.9092896517|H,0.7124218937,2.0426533927,0.8927962741|C,-0.797910359 4,3.2325617504,-0.001036978|H,-0.2396494164,4.1816744196,0.001387605|C ,-2.1968638882,0.7869595814,-0.0072571254|H,-2.7320041092,-0.175377717 9,-0.0098476018|C,-2.8587021382,1.9544046414,-0.0021728029|H,-3.957775 553,1.9989203541,-0.0001534158|C,-2.1397447663,3.2112589914,0.00099499 11|H,-2.7352758861,4.1360704625,0.0049526638||Version=EM64W-G09RevD.01 |State=1-A|HF=0.0279579|RMSD=1.673e-009|RMSF=8.837e-006|Dipole=0.15559 53,-0.0890045,-0.0005478|PG=C01 [X(C6H8)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 17:22:25 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\Cyclobutadiene_Opt_SemEm_Am1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7184416862,0.6877150001,-0.0095505892 H,0,-0.4080541478,0.0860002331,0.8894927745 H,0,-0.4102730346,0.0909471355,-0.9126024694 C,0,0.0370761188,2.0084910321,-0.0068482042 H,0,0.708380173,2.0486787037,-0.9092896517 H,0,0.7124218937,2.0426533927,0.8927962741 C,0,-0.7979103594,3.2325617504,-0.001036978 H,0,-0.2396494164,4.1816744196,0.001387605 C,0,-2.1968638882,0.7869595814,-0.0072571254 H,0,-2.7320041092,-0.1753777179,-0.0098476018 C,0,-2.8587021382,1.9544046414,-0.0021728029 H,0,-3.957775553,1.9989203541,-0.0001534158 C,0,-2.1397447663,3.2112589914,0.0009949911 H,0,-2.7352758861,4.1360704625,0.0049526638 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1255 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1254 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5216 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4818 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1255 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1254 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.4818 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1011 calculate D2E/DX2 analytically ! ! R9 R(7,13) 1.342 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1011 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.342 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.448 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.1 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3774 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0091 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 108.0434 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0102 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 108.0571 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 115.93 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.0101 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.0093 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 115.9301 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.3772 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 108.0451 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 108.0555 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 115.2371 calculate D2E/DX2 analytically ! ! A14 A(4,7,13) 123.39 calculate D2E/DX2 analytically ! ! A15 A(8,7,13) 121.3729 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 115.237 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 123.3899 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 121.3731 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.8689 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 120.68 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 117.4511 calculate D2E/DX2 analytically ! ! A22 A(7,13,11) 120.68 calculate D2E/DX2 analytically ! ! A23 A(7,13,14) 121.87 calculate D2E/DX2 analytically ! ! A24 A(11,13,14) 117.45 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 115.7975 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0684 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -122.0736 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0681 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -115.6611 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 122.197 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) -122.0766 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) 122.1942 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,7) 0.0523 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -57.3984 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) 122.5909 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) 57.3172 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,11) -122.6935 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) 179.9655 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,11) -0.0453 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) 179.9703 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,13) -0.0403 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) -57.3908 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,13) 122.5986 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) 57.3244 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,13) -122.6862 calculate D2E/DX2 analytically ! ! D22 D(4,7,13,11) 0.0147 calculate D2E/DX2 analytically ! ! D23 D(4,7,13,14) -179.9769 calculate D2E/DX2 analytically ! ! D24 D(8,7,13,11) -179.9966 calculate D2E/DX2 analytically ! ! D25 D(8,7,13,14) 0.0119 calculate D2E/DX2 analytically ! ! D26 D(1,9,11,12) -179.9742 calculate D2E/DX2 analytically ! ! D27 D(1,9,11,13) 0.0199 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) 0.0144 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -179.9915 calculate D2E/DX2 analytically ! ! D30 D(9,11,13,7) -0.0028 calculate D2E/DX2 analytically ! ! D31 D(9,11,13,14) 179.9892 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,7) 179.9916 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) -0.0165 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 -0.718442 0.687715 -0.009551 2 1 0 -0.408054 0.086000 0.889493 3 1 0 -0.410273 0.090947 -0.912602 4 6 0 0.037076 2.008491 -0.006848 5 1 0 0.708380 2.048679 -0.909290 6 1 0 0.712422 2.042653 0.892796 7 6 0 -0.797910 3.232562 -0.001037 8 1 0 -0.239649 4.181674 0.001388 9 6 0 -2.196864 0.786960 -0.007257 10 1 0 -2.732004 -0.175378 -0.009848 11 6 0 -2.858702 1.954405 -0.002173 12 1 0 -3.957776 1.998920 -0.000153 13 6 0 -2.139745 3.211259 0.000995 14 1 0 -2.735276 4.136070 0.004953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125469 0.000000 3 H 1.125434 1.802103 0.000000 4 C 1.521599 2.167381 2.167369 0.000000 5 H 2.167389 2.886893 2.254797 1.125462 0.000000 6 H 2.167362 2.254766 2.886012 1.125442 1.802101 7 C 2.546101 3.293308 3.294079 1.481751 2.120239 8 H 3.526629 4.194239 4.195061 2.190747 2.505547 9 C 1.481751 2.120223 2.120375 2.546100 3.293333 10 H 2.190745 2.505569 2.505261 3.526627 4.194242 11 C 2.487021 3.208065 3.208763 2.896287 3.681824 12 H 3.494658 4.129317 4.130097 3.994869 4.754158 13 C 2.896289 3.681769 3.682673 2.487019 3.208119 14 H 3.994870 4.754097 4.755057 3.494663 4.129384 6 7 8 9 10 6 H 0.000000 7 C 2.120359 0.000000 8 H 2.505286 1.101125 0.000000 9 C 3.294056 2.817460 3.918527 0.000000 10 H 4.195056 3.918526 5.019548 1.101124 0.000000 11 C 3.682619 2.424984 3.438049 1.342007 2.133561 12 H 4.754999 3.392141 4.311482 2.137688 2.496033 13 C 3.208707 1.342005 2.133558 2.424986 3.438051 14 H 4.130046 2.137697 2.496046 3.392135 4.311475 11 12 13 14 11 C 0.000000 12 H 1.099976 0.000000 13 C 1.447962 2.185178 0.000000 14 H 2.185166 2.462101 1.099977 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207552 -0.760798 0.000256 2 1 0 1.772990 -1.127085 0.901806 3 1 0 1.774119 -1.127689 -0.900297 4 6 0 1.207548 0.760801 -0.000247 5 1 0 1.773057 1.127107 -0.901737 6 1 0 1.774047 1.127680 0.900363 7 6 0 -0.125033 1.408730 0.000124 8 1 0 -0.111718 2.509774 0.000270 9 6 0 -0.125029 -1.408730 -0.000161 10 1 0 -0.111708 -2.509774 -0.000391 11 6 0 -1.279196 -0.723982 -0.000049 12 1 0 -2.255320 -1.231061 0.000054 13 6 0 -1.279198 0.723980 0.000069 14 1 0 -2.255333 1.231040 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439314 5.0133628 2.6252359 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5822155524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\Cyclobutadiene_Opt_SemEm_Am1.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=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279579330956E-01 A.U. after 2 cycles NFock= 1 Conv=0.20D-09 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.11D-01 Max=3.48D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.10D-02 Max=2.61D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.94D-03 Max=2.43D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=5.57D-04 Max=3.20D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.02D-05 Max=3.44D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=5.61D-06 Max=3.97D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 39 RMS=7.92D-07 Max=3.91D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 5 RMS=7.42D-08 Max=3.35D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.71D-09 Max=3.53D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.53 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.41829 -1.15926 -1.15913 -0.87923 -0.83146 Alpha occ. eigenvalues -- -0.63816 -0.60792 -0.57509 -0.55091 -0.51307 Alpha occ. eigenvalues -- -0.49032 -0.45799 -0.43045 -0.42036 -0.41931 Alpha occ. eigenvalues -- -0.32076 Alpha virt. eigenvalues -- 0.01695 0.08305 0.14068 0.14200 0.14625 Alpha virt. eigenvalues -- 0.15706 0.16136 0.16394 0.17317 0.17705 Alpha virt. eigenvalues -- 0.18066 0.19098 0.19316 0.21425 0.21477 Alpha virt. eigenvalues -- 0.22623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127744 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.913851 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.913847 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127744 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.913850 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913848 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154030 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878267 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.154031 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878267 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.139229 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873033 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 H 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 C 4.139227 0.000000 14 H 0.000000 0.873033 Mulliken charges: 1 1 C -0.127744 2 H 0.086149 3 H 0.086153 4 C -0.127744 5 H 0.086150 6 H 0.086152 7 C -0.154030 8 H 0.121733 9 C -0.154031 10 H 0.121733 11 C -0.139229 12 H 0.126967 13 C -0.139227 14 H 0.126967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044558 4 C 0.044558 7 C -0.032296 9 C -0.032298 11 C -0.012262 13 C -0.012260 APT charges: 1 1 C -0.044789 2 H 0.030932 3 H 0.030954 4 C -0.044789 5 H 0.030934 6 H 0.030951 7 C -0.107575 8 H 0.100373 9 C -0.107575 10 H 0.100373 11 C -0.119614 12 H 0.109716 13 C -0.119611 14 H 0.109717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017097 4 C 0.017096 7 C -0.007202 9 C -0.007202 11 C -0.009898 13 C -0.009894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4556 Y= 0.0000 Z= 0.0000 Tot= 0.4556 N-N= 1.315822155524D+02 E-N=-2.211802583310D+02 KE=-2.018484522546D+01 Exact polarizability: 64.825 0.000 63.683 0.000 0.000 23.080 Approx polarizability: 48.868 0.000 42.479 0.000 0.002 15.464 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 --- -74.3374 -0.9954 -0.1411 -0.0008 0.1503 1.3094 Low frequencies --- 2.5459 270.6603 449.2013 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.2454635 0.3692510 4.4381138 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 -- -74.3373 270.6603 449.2013 Red. masses -- 1.6352 2.0821 1.9555 Frc consts -- 0.0053 0.0899 0.2325 IR Inten -- 0.0000 0.0539 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.01 2 1 -0.24 0.16 0.35 -0.22 0.01 0.20 -0.18 0.00 0.11 3 1 0.24 -0.16 0.35 0.22 -0.01 0.20 0.18 0.00 0.11 4 6 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 0.01 5 1 -0.24 -0.16 -0.35 0.22 0.01 0.20 -0.18 0.00 -0.11 6 1 0.24 0.16 -0.35 -0.22 -0.01 0.20 0.18 0.00 -0.11 7 6 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 0.11 8 1 0.00 0.00 0.16 0.00 0.00 -0.49 0.00 0.00 0.17 9 6 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.00 -0.11 10 1 0.00 0.00 -0.16 0.00 0.00 -0.49 0.00 0.00 -0.17 11 6 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 0.17 12 1 0.00 0.00 -0.19 0.00 0.00 0.18 0.00 0.00 0.58 13 6 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 -0.17 14 1 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 -0.58 4 5 6 A A A Frequencies -- 559.8933 603.3197 710.0703 Red. masses -- 5.3910 6.4131 1.0820 Frc consts -- 0.9957 1.3754 0.3214 IR Inten -- 0.9878 0.1397 62.0724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.22 0.00 -0.20 -0.04 0.00 0.00 0.00 -0.05 2 1 -0.27 0.17 0.02 -0.13 0.09 0.01 -0.24 0.13 0.17 3 1 -0.27 0.17 -0.02 -0.13 0.09 -0.01 0.24 -0.13 0.17 4 6 0.23 0.22 0.00 -0.20 0.04 0.00 0.00 0.00 -0.05 5 1 0.27 0.17 0.02 -0.13 -0.09 -0.01 0.24 0.13 0.17 6 1 0.27 0.17 -0.02 -0.13 -0.09 0.01 -0.24 -0.13 0.17 7 6 0.14 -0.05 0.00 -0.01 0.39 0.00 0.00 0.00 -0.02 8 1 -0.13 -0.05 0.00 -0.05 0.37 0.00 0.00 0.00 0.42 9 6 -0.14 -0.05 0.00 -0.01 -0.39 0.00 0.00 0.00 -0.02 10 1 0.13 -0.05 0.00 -0.05 -0.37 0.00 0.00 0.00 0.42 11 6 -0.21 -0.19 0.00 0.23 -0.02 0.00 0.00 0.00 -0.03 12 1 -0.26 -0.05 0.00 0.09 0.24 0.00 0.00 0.00 0.34 13 6 0.21 -0.19 0.00 0.23 0.02 0.00 0.00 0.00 -0.03 14 1 0.26 -0.05 0.00 0.09 -0.24 0.00 0.00 0.00 0.34 7 8 9 A A A Frequencies -- 834.3561 845.8117 955.2356 Red. masses -- 1.2265 1.2824 5.5160 Frc consts -- 0.5031 0.5406 2.9655 IR Inten -- 0.0000 28.1454 1.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.08 0.17 -0.10 0.00 2 1 -0.18 -0.01 0.07 0.18 -0.24 -0.15 0.19 -0.17 -0.04 3 1 0.18 0.01 0.07 -0.18 0.24 -0.15 0.19 -0.17 0.04 4 6 0.00 0.00 0.06 0.00 0.00 0.08 -0.17 -0.10 0.00 5 1 -0.18 0.01 -0.07 -0.18 -0.24 -0.15 -0.19 -0.17 -0.04 6 1 0.18 -0.01 -0.07 0.18 0.24 -0.15 -0.19 -0.17 0.04 7 6 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.28 0.00 8 1 0.00 0.00 -0.62 0.00 0.00 0.11 -0.12 0.26 0.00 9 6 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.28 0.00 10 1 0.00 0.00 0.62 0.00 0.00 0.11 0.12 0.26 0.00 11 6 0.00 0.00 -0.07 0.00 0.00 -0.05 -0.26 -0.16 0.00 12 1 0.00 0.00 0.15 0.00 0.00 0.50 -0.23 -0.16 0.00 13 6 0.00 0.00 0.07 0.00 0.00 -0.05 0.26 -0.16 0.00 14 1 0.00 0.00 -0.15 0.00 0.00 0.50 0.23 -0.16 0.00 10 11 12 A A A Frequencies -- 972.9249 983.1882 1047.4504 Red. masses -- 1.4039 1.5264 2.5035 Frc consts -- 0.7830 0.8693 1.6183 IR Inten -- 0.3118 0.0000 0.4244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.15 -0.17 0.00 2 1 -0.01 0.15 0.05 -0.15 -0.01 0.05 0.13 -0.20 -0.02 3 1 0.01 -0.15 0.05 0.15 0.01 0.05 0.13 -0.20 0.02 4 6 0.00 0.00 -0.03 0.00 0.00 0.06 0.15 0.17 0.00 5 1 0.01 0.15 0.05 -0.15 0.01 -0.05 0.13 0.20 0.02 6 1 -0.01 -0.15 0.05 0.15 -0.01 -0.05 0.13 0.20 -0.02 7 6 0.00 0.00 0.11 0.00 0.00 0.02 -0.08 0.08 0.00 8 1 0.00 0.00 -0.52 0.00 0.00 -0.15 -0.52 0.09 0.00 9 6 0.00 0.00 0.11 0.00 0.00 -0.02 -0.08 -0.08 0.00 10 1 0.00 0.00 -0.52 0.00 0.00 0.15 -0.52 -0.09 0.00 11 6 0.00 0.00 -0.08 0.00 0.00 0.14 -0.04 0.02 0.00 12 1 0.00 0.00 0.40 0.00 0.00 -0.63 -0.13 0.16 0.00 13 6 0.00 0.00 -0.08 0.00 0.00 -0.14 -0.04 -0.02 0.00 14 1 0.00 0.00 0.40 0.00 0.00 0.63 -0.13 -0.16 0.00 13 14 15 A A A Frequencies -- 1063.2662 1097.2012 1154.2645 Red. masses -- 1.9699 1.5264 2.1647 Frc consts -- 1.3122 1.0827 1.6992 IR Inten -- 0.0000 2.7287 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.10 0.02 0.00 -0.07 0.00 0.00 2 1 0.38 0.01 -0.12 0.25 0.24 -0.02 -0.14 -0.03 0.03 3 1 -0.38 -0.01 -0.12 0.25 0.24 0.02 -0.14 -0.03 -0.03 4 6 0.00 0.00 -0.15 -0.10 0.02 0.00 -0.07 0.00 0.00 5 1 0.38 -0.01 0.12 -0.25 0.24 -0.02 -0.14 0.03 -0.03 6 1 -0.38 0.01 0.12 -0.25 0.24 0.02 -0.14 0.03 0.03 7 6 0.00 0.00 0.14 0.04 -0.09 0.00 0.01 -0.12 0.00 8 1 0.00 0.00 -0.37 0.12 -0.08 0.00 -0.56 -0.11 0.00 9 6 0.00 0.00 -0.14 -0.04 -0.09 0.00 0.01 0.12 0.00 10 1 0.00 0.00 0.37 -0.12 -0.08 0.00 -0.56 0.11 0.00 11 6 0.00 0.00 0.05 -0.05 0.01 0.00 0.12 0.14 0.00 12 1 0.00 0.00 -0.08 -0.25 0.38 0.00 0.06 0.26 0.00 13 6 0.00 0.00 -0.05 0.05 0.01 0.00 0.12 -0.14 0.00 14 1 0.00 0.00 0.08 0.25 0.38 0.00 0.06 -0.26 0.00 16 17 18 A A A Frequencies -- 1185.4534 1189.1241 1205.3986 Red. masses -- 1.1329 1.1058 1.0604 Frc consts -- 0.9380 0.9212 0.9078 IR Inten -- 0.0000 1.6060 0.0080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.04 0.02 0.04 0.00 2 1 -0.14 -0.48 -0.04 0.29 0.40 0.01 0.02 0.01 -0.01 3 1 0.14 0.48 -0.04 -0.29 -0.40 0.01 0.02 0.01 0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.02 -0.04 0.00 5 1 -0.14 0.48 0.04 -0.29 0.40 0.01 0.02 -0.01 0.01 6 1 0.14 -0.48 0.04 0.29 -0.40 0.01 0.02 -0.01 -0.01 7 6 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.02 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.08 0.24 -0.01 0.00 9 6 0.00 0.00 0.02 0.00 0.00 -0.05 -0.02 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.08 0.24 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.03 -0.30 0.59 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.03 -0.30 -0.59 0.00 19 20 21 A A A Frequencies -- 1225.7118 1255.6773 1347.6457 Red. masses -- 1.0246 1.0699 1.2844 Frc consts -- 0.9069 0.9939 1.3744 IR Inten -- 0.0618 0.2935 0.0806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.05 0.00 0.02 0.04 0.00 2 1 -0.05 -0.12 -0.01 0.30 0.35 -0.06 -0.21 -0.17 0.06 3 1 -0.05 -0.12 0.01 0.30 0.35 0.06 -0.21 -0.17 -0.06 4 6 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.02 0.04 0.00 5 1 0.05 -0.12 -0.01 0.30 -0.35 0.06 0.21 -0.17 0.06 6 1 0.05 -0.12 0.01 0.30 -0.35 -0.06 0.21 -0.17 -0.06 7 6 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.07 0.02 0.00 8 1 -0.57 0.00 0.00 -0.25 0.01 0.00 0.39 0.01 0.00 9 6 0.02 -0.01 0.00 0.00 -0.01 0.00 0.07 0.02 0.00 10 1 0.57 0.00 0.00 -0.25 -0.01 0.00 -0.39 0.01 0.00 11 6 0.01 0.01 0.00 -0.02 0.00 0.00 0.03 -0.06 0.00 12 1 -0.16 0.33 0.00 -0.03 0.02 0.00 -0.20 0.38 0.00 13 6 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.03 -0.06 0.00 14 1 0.16 0.33 0.00 -0.03 -0.02 0.00 0.20 0.38 0.00 22 23 24 A A A Frequencies -- 1378.0543 1391.8142 1432.6177 Red. masses -- 1.1339 1.1490 2.6971 Frc consts -- 1.2687 1.3114 3.2615 IR Inten -- 0.2258 3.4566 0.0537 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.00 -0.07 -0.01 0.00 0.06 0.25 0.00 2 1 -0.29 0.26 0.31 0.29 -0.25 -0.30 -0.09 -0.31 -0.10 3 1 -0.28 0.26 -0.31 0.29 -0.25 0.30 -0.09 -0.31 0.10 4 6 -0.05 -0.05 0.00 -0.07 0.01 0.00 0.06 -0.25 0.00 5 1 0.29 0.26 0.31 0.29 0.25 0.30 -0.09 0.31 0.10 6 1 0.28 0.26 -0.31 0.29 0.25 -0.30 -0.09 0.31 -0.10 7 6 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 0.07 0.00 8 1 -0.08 0.01 0.00 0.10 -0.02 0.00 -0.43 0.06 0.00 9 6 -0.01 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 10 1 0.08 0.01 0.00 0.10 0.02 0.00 -0.43 -0.06 0.00 11 6 -0.01 0.00 0.00 0.02 0.03 0.00 -0.02 -0.06 0.00 12 1 0.01 -0.03 0.00 0.04 -0.01 0.00 -0.04 -0.02 0.00 13 6 0.01 0.00 0.00 0.02 -0.03 0.00 -0.02 0.06 0.00 14 1 -0.01 -0.03 0.00 0.04 0.01 0.00 -0.04 0.02 0.00 25 26 27 A A A Frequencies -- 1460.5370 1500.6372 1850.6067 Red. masses -- 2.4671 4.3919 9.8005 Frc consts -- 3.1008 5.8272 19.7754 IR Inten -- 2.0380 0.6682 2.8916 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.12 0.00 0.12 0.11 0.00 -0.06 -0.02 0.00 2 1 -0.20 -0.36 0.02 0.00 0.06 0.05 -0.09 -0.09 0.03 3 1 -0.20 -0.36 -0.02 0.00 0.06 -0.05 -0.09 -0.09 -0.03 4 6 -0.18 0.12 0.00 0.12 -0.11 0.00 -0.06 0.02 0.00 5 1 0.20 -0.36 0.02 0.00 -0.06 -0.05 -0.09 0.09 -0.03 6 1 0.20 -0.36 -0.02 0.00 -0.06 0.05 -0.09 0.09 0.03 7 6 0.09 -0.09 0.00 -0.21 0.07 0.00 0.40 0.17 0.00 8 1 -0.06 -0.07 0.00 0.40 0.03 0.00 -0.01 0.18 0.00 9 6 -0.09 -0.09 0.00 -0.21 -0.07 0.00 0.40 -0.17 0.00 10 1 0.06 -0.07 0.00 0.40 -0.03 0.00 -0.01 -0.18 0.00 11 6 -0.04 0.06 0.00 0.03 0.28 0.00 -0.31 0.34 0.00 12 1 0.12 -0.27 0.00 0.30 -0.29 0.00 -0.18 0.01 0.00 13 6 0.04 0.06 0.00 0.03 -0.28 0.00 -0.31 -0.34 0.00 14 1 -0.12 -0.27 0.00 0.30 0.29 0.00 -0.18 -0.01 0.00 28 29 30 A A A Frequencies -- 1861.9511 2979.1011 3002.8943 Red. masses -- 9.1354 1.0861 1.0938 Frc consts -- 18.6600 5.6791 5.8110 IR Inten -- 3.5156 0.0000 2.3720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 2 1 -0.07 -0.04 0.04 0.27 -0.17 0.39 0.26 -0.17 0.39 3 1 -0.07 -0.04 -0.04 -0.27 0.16 0.39 -0.26 0.17 0.39 4 6 0.07 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 5 1 0.07 -0.04 0.04 0.27 0.17 -0.39 -0.26 -0.17 0.39 6 1 0.07 -0.04 -0.04 -0.27 -0.17 -0.39 0.26 0.17 0.39 7 6 -0.41 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.09 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.41 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.09 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.35 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.35 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3068.6500 3069.5231 3174.0009 Red. masses -- 1.0468 1.0508 1.0763 Frc consts -- 5.8080 5.8330 6.3882 IR Inten -- 2.7830 0.6987 35.4598 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 2 1 -0.24 0.15 -0.41 0.24 -0.15 0.41 0.00 0.00 0.00 3 1 -0.24 0.15 0.41 0.24 -0.15 -0.41 0.00 0.00 0.00 4 6 0.04 0.02 0.00 0.03 0.03 0.00 0.00 0.00 0.00 5 1 -0.24 -0.15 0.41 -0.24 -0.15 0.41 0.00 0.00 0.00 6 1 -0.24 -0.15 -0.41 -0.24 -0.15 -0.41 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.64 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.64 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.27 -0.14 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.27 -0.14 0.00 34 35 36 A A A Frequencies -- 3175.0859 3187.1424 3196.1367 Red. masses -- 1.0751 1.0802 1.0875 Frc consts -- 6.3855 6.4646 6.5455 IR Inten -- 18.1619 13.3103 31.7368 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 0.01 0.65 0.00 0.01 0.30 0.00 0.01 0.27 0.00 9 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 10 1 0.01 -0.65 0.00 -0.01 0.30 0.00 0.01 -0.27 0.00 11 6 -0.02 -0.01 0.00 -0.05 -0.02 0.00 0.05 0.02 0.00 12 1 0.24 0.13 0.00 0.57 0.29 0.00 -0.58 -0.30 0.00 13 6 -0.02 0.01 0.00 0.05 -0.02 0.00 0.05 -0.02 0.00 14 1 0.24 -0.12 0.00 -0.57 0.29 0.00 -0.58 0.30 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.84862 359.98616 687.45868 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24687 0.24060 0.12599 Rotational constants (GHZ): 5.14393 5.01336 2.62524 1 imaginary frequencies ignored. Zero-point vibrational energy 327086.6 (Joules/Mol) 78.17557 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 389.42 646.30 805.56 868.04 1021.63 (Kelvin) 1200.45 1216.93 1374.37 1399.82 1414.59 1507.05 1529.80 1578.63 1660.73 1705.60 1710.88 1734.30 1763.52 1806.64 1938.96 1982.71 2002.51 2061.21 2101.38 2159.08 2662.61 2678.93 4286.26 4320.49 4415.10 4416.35 4566.67 4568.23 4585.58 4598.52 Zero-point correction= 0.124581 (Hartree/Particle) Thermal correction to Energy= 0.129075 Thermal correction to Enthalpy= 0.130019 Thermal correction to Gibbs Free Energy= 0.096802 Sum of electronic and zero-point Energies= 0.152539 Sum of electronic and thermal Energies= 0.157033 Sum of electronic and thermal Enthalpies= 0.157977 Sum of electronic and thermal Free Energies= 0.124760 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.996 17.206 69.911 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.965 Vibrational 79.218 11.244 4.891 Vibration 1 0.674 1.727 1.592 Vibration 2 0.808 1.363 0.798 Vibration 3 0.916 1.118 0.524 Vibration 4 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.298086D-44 -44.525658 -102.524116 Total V=0 0.598914D+13 12.777365 29.420969 Vib (Bot) 0.100362D-56 -56.998430 -131.243736 Vib (Bot) 1 0.713797D+00 -0.146425 -0.337157 Vib (Bot) 2 0.382008D+00 -0.417928 -0.962314 Vib (Bot) 3 0.277622D+00 -0.556546 -1.281495 Vib (Bot) 4 0.246651D+00 -0.607916 -1.399779 Vib (V=0) 0.201647D+01 0.304592 0.701350 Vib (V=0) 1 0.137150D+01 0.137195 0.315902 Vib (V=0) 2 0.112923D+01 0.052782 0.121536 Vib (V=0) 3 0.107190D+01 0.030156 0.069436 Vib (V=0) 4 0.105753D+01 0.024292 0.055934 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105481D+06 5.023172 11.566282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019881 -0.000013482 0.000015799 2 1 0.000005706 -0.000001703 -0.000007329 3 1 0.000003192 -0.000004601 -0.000003253 4 6 0.000002692 0.000023860 -0.000008389 5 1 0.000004458 -0.000003779 0.000004174 6 1 0.000004929 -0.000000743 0.000000376 7 6 -0.000000546 0.000004833 -0.000002723 8 1 -0.000000591 -0.000001752 -0.000000697 9 6 -0.000004153 0.000000474 0.000000959 10 1 0.000000752 0.000001400 0.000002148 11 6 0.000011306 0.000019754 0.000002565 12 1 0.000002110 -0.000004797 -0.000009805 13 6 -0.000017085 -0.000020915 -0.000003583 14 1 0.000007112 0.000001451 0.000009759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023860 RMS 0.000008837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019936 RMS 0.000004297 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 --- -0.00033 0.00612 0.01090 0.01737 0.02044 Eigenvalues --- 0.02763 0.02780 0.03886 0.03909 0.04060 Eigenvalues --- 0.04232 0.08975 0.08998 0.09155 0.11057 Eigenvalues --- 0.11191 0.11476 0.11644 0.11746 0.16901 Eigenvalues --- 0.17700 0.18791 0.31489 0.31596 0.31986 Eigenvalues --- 0.33002 0.35363 0.35583 0.36335 0.36773 Eigenvalues --- 0.40967 0.44515 0.47487 0.50855 0.73350 Eigenvalues --- 0.79704 Eigenvalue 1 is -3.28D-04 should be greater than 0.000000 Eigenvector: D1 D2 D4 D5 D3 1 0.26759 0.26757 0.26757 0.26755 0.25971 D7 D6 D8 D9 D11 1 0.25971 0.25969 0.25969 0.25183 -0.18413 Angle between quadratic step and forces= 79.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054160 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12683 0.00000 0.00000 -0.00002 -0.00002 2.12681 R2 2.12676 0.00001 0.00000 0.00002 0.00002 2.12679 R3 2.87541 0.00002 0.00000 0.00006 0.00006 2.87547 R4 2.80010 0.00000 0.00000 -0.00001 -0.00001 2.80009 R5 2.12681 0.00000 0.00000 -0.00001 -0.00001 2.12681 R6 2.12678 0.00000 0.00000 0.00001 0.00001 2.12679 R7 2.80010 0.00000 0.00000 -0.00001 -0.00001 2.80009 R8 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08082 R9 2.53602 0.00000 0.00000 0.00001 0.00001 2.53603 R10 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 R11 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R12 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 R13 2.73625 -0.00002 0.00000 -0.00005 -0.00005 2.73620 R14 2.07866 0.00000 0.00000 0.00000 0.00000 2.07865 A1 1.85664 0.00000 0.00000 -0.00006 -0.00006 1.85657 A2 1.90257 0.00000 0.00000 0.00003 0.00003 1.90260 A3 1.88571 0.00001 0.00000 0.00010 0.00010 1.88581 A4 1.90259 0.00000 0.00000 -0.00006 -0.00006 1.90253 A5 1.88595 0.00000 0.00000 -0.00001 0.00000 1.88595 A6 2.02336 0.00000 0.00000 -0.00001 -0.00001 2.02335 A7 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A8 1.90257 0.00000 0.00000 -0.00004 -0.00004 1.90253 A9 2.02336 0.00000 0.00000 -0.00001 -0.00001 2.02335 A10 1.85663 0.00000 0.00000 -0.00006 -0.00006 1.85657 A11 1.88574 0.00000 0.00000 0.00007 0.00007 1.88581 A12 1.88592 0.00000 0.00000 0.00002 0.00002 1.88595 A13 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A14 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A15 2.11836 0.00000 0.00000 0.00000 0.00000 2.11836 A16 2.01126 0.00000 0.00000 0.00001 0.00001 2.01127 A17 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A18 2.11836 0.00000 0.00000 0.00000 0.00000 2.11836 A19 2.12701 -0.00001 0.00000 -0.00006 -0.00006 2.12696 A20 2.10626 0.00000 0.00000 0.00001 0.00001 2.10628 A21 2.04991 0.00000 0.00000 0.00004 0.00004 2.04995 A22 2.10626 0.00000 0.00000 0.00001 0.00001 2.10628 A23 2.12703 -0.00001 0.00000 -0.00008 -0.00008 2.12696 A24 2.04989 0.00001 0.00000 0.00006 0.00006 2.04995 D1 2.02105 -0.00001 0.00000 0.00089 0.00089 2.02194 D2 0.00119 0.00000 0.00000 0.00098 0.00098 0.00217 D3 -2.13059 0.00000 0.00000 0.00098 0.00098 -2.12960 D4 0.00119 0.00000 0.00000 0.00098 0.00098 0.00217 D5 -2.01867 0.00000 0.00000 0.00107 0.00107 -2.01760 D6 2.13274 0.00000 0.00000 0.00107 0.00107 2.13381 D7 -2.13064 0.00000 0.00000 0.00104 0.00104 -2.12960 D8 2.13269 0.00000 0.00000 0.00112 0.00112 2.13381 D9 0.00091 0.00000 0.00000 0.00113 0.00113 0.00204 D10 -1.00179 0.00000 0.00000 -0.00058 -0.00058 -1.00237 D11 2.13962 0.00000 0.00000 -0.00058 -0.00058 2.13903 D12 1.00037 0.00000 0.00000 -0.00061 -0.00061 0.99976 D13 -2.14141 0.00000 0.00000 -0.00061 -0.00061 -2.14202 D14 3.14099 0.00000 0.00000 -0.00069 -0.00069 3.14030 D15 -0.00079 0.00000 0.00000 -0.00069 -0.00069 -0.00148 D16 3.14107 0.00000 0.00000 -0.00078 -0.00078 3.14030 D17 -0.00070 0.00000 0.00000 -0.00078 -0.00078 -0.00148 D18 -1.00166 0.00000 0.00000 -0.00071 -0.00071 -1.00237 D19 2.13975 0.00000 0.00000 -0.00072 -0.00072 2.13903 D20 1.00050 0.00000 0.00000 -0.00074 -0.00074 0.99976 D21 -2.14128 0.00000 0.00000 -0.00074 -0.00074 -2.14202 D22 0.00026 0.00000 0.00000 -0.00011 -0.00011 0.00014 D23 -3.14119 0.00000 0.00000 -0.00026 -0.00026 -3.14145 D24 -3.14153 0.00000 0.00000 -0.00012 -0.00012 3.14154 D25 0.00021 0.00000 0.00000 -0.00026 -0.00026 -0.00005 D26 -3.14114 0.00000 0.00000 -0.00030 -0.00030 -3.14145 D27 0.00035 0.00000 0.00000 -0.00020 -0.00020 0.00014 D28 0.00025 0.00000 0.00000 -0.00030 -0.00030 -0.00005 D29 -3.14144 0.00000 0.00000 -0.00021 -0.00021 3.14154 D30 -0.00005 0.00000 0.00000 0.00065 0.00065 0.00060 D31 3.14140 0.00001 0.00000 0.00078 0.00078 -3.14100 D32 3.14145 0.00001 0.00000 0.00074 0.00074 -3.14100 D33 -0.00029 0.00001 0.00000 0.00088 0.00088 0.00059 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001745 0.001800 YES RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-1.998289D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1255 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1254 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5216 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4818 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1255 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1254 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4818 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1011 -DE/DX = 0.0 ! ! R9 R(7,13) 1.342 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1011 -DE/DX = 0.0 ! ! R11 R(9,11) 1.342 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1 -DE/DX = 0.0 ! ! R13 R(11,13) 1.448 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3774 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0091 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.0434 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0102 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.0571 -DE/DX = 0.0 ! ! A6 A(4,1,9) 115.93 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0101 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.0093 -DE/DX = 0.0 ! ! A9 A(1,4,7) 115.9301 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3772 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.0451 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.0555 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.2371 -DE/DX = 0.0 ! ! A14 A(4,7,13) 123.39 -DE/DX = 0.0 ! ! A15 A(8,7,13) 121.3729 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.237 -DE/DX = 0.0 ! ! A17 A(1,9,11) 123.3899 -DE/DX = 0.0 ! ! A18 A(10,9,11) 121.3731 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8689 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.68 -DE/DX = 0.0 ! ! A21 A(12,11,13) 117.4511 -DE/DX = 0.0 ! ! A22 A(7,13,11) 120.68 -DE/DX = 0.0 ! ! A23 A(7,13,14) 121.87 -DE/DX = 0.0 ! ! A24 A(11,13,14) 117.45 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.7975 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0684 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -122.0736 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0681 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.6611 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 122.197 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -122.0766 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 122.1942 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 0.0523 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -57.3984 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 122.5909 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 57.3172 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -122.6935 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 179.9655 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -0.0453 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 179.9703 -DE/DX = 0.0 ! ! D17 D(1,4,7,13) -0.0403 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -57.3908 -DE/DX = 0.0 ! ! D19 D(5,4,7,13) 122.5986 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 57.3244 -DE/DX = 0.0 ! ! D21 D(6,4,7,13) -122.6862 -DE/DX = 0.0 ! ! D22 D(4,7,13,11) 0.0147 -DE/DX = 0.0 ! ! D23 D(4,7,13,14) -179.9769 -DE/DX = 0.0 ! ! D24 D(8,7,13,11) 180.0034 -DE/DX = 0.0 ! ! D25 D(8,7,13,14) 0.0119 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -179.9742 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 0.0199 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.0144 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 180.0085 -DE/DX = 0.0 ! ! D30 D(9,11,13,7) -0.0028 -DE/DX = 0.0 ! ! D31 D(9,11,13,14) -180.0108 -DE/DX = 0.0 ! ! D32 D(12,11,13,7) -180.0084 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -0.0165 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RAM1|ZDO|C6H8|OI513|14-Dec-2015|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-0.7184416862,0.6877150001,-0.0095505892|H,-0.408 0541478,0.0860002331,0.8894927745|H,-0.4102730346,0.0909471355,-0.9126 024694|C,0.0370761188,2.0084910321,-0.0068482042|H,0.708380173,2.04867 87037,-0.9092896517|H,0.7124218937,2.0426533927,0.8927962741|C,-0.7979 103594,3.2325617504,-0.001036978|H,-0.2396494164,4.1816744196,0.001387 605|C,-2.1968638882,0.7869595814,-0.0072571254|H,-2.7320041092,-0.1753 777179,-0.0098476018|C,-2.8587021382,1.9544046414,-0.0021728029|H,-3.9 57775553,1.9989203541,-0.0001534158|C,-2.1397447663,3.2112589914,0.000 9949911|H,-2.7352758861,4.1360704625,0.0049526638||Version=EM64W-G09Re 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 17:22:29 2015.