Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\ring_op.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.43715 -0.28841 -0.11895 C 0.00337 -0.29083 0.23576 C 0.66066 0.91649 0. C -0.04212 2.12805 0.11774 C -1.43182 2.12492 -0.00168 C -2.12942 0.91671 -0.00068 H -1.98694 -1.24071 -0.11851 H 0.56875 -1.234 0.23577 H 1.74435 0.92549 -0.18661 H 0.05519 2.62673 1.05942 H -1.8196 2.71457 0.80259 H -3.22503 0.91467 0.09292 H -1.67179 2.62781 -0.91514 H 0.4926 2.70353 -0.60876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4836 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.4056 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! R10 R(4,14) 1.07 estimate D2E/DX2 ! ! R11 R(5,6) 1.3951 estimate D2E/DX2 ! ! R12 R(5,11) 1.07 estimate D2E/DX2 ! ! R13 R(5,13) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.5842 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.9453 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5681 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0418 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.7595 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.9921 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2779 estimate D2E/DX2 ! ! A11 A(3,4,10) 115.4656 estimate D2E/DX2 ! ! A12 A(3,4,14) 99.0243 estimate D2E/DX2 ! ! A13 A(5,4,10) 99.6138 estimate D2E/DX2 ! ! A14 A(5,4,14) 116.1663 estimate D2E/DX2 ! ! A15 A(10,4,14) 107.5441 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A17 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A18 A(4,5,13) 107.1866 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.1866 estimate D2E/DX2 ! ! A21 A(11,5,13) 107.5423 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -30.8277 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 175.0563 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 170.1572 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 16.0412 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 21.2361 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -158.7896 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0055 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 31.4916 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -154.0838 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -174.3837 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -22.4653 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 96.16 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -149.4026 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 163.1089 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -78.2658 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 36.1716 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 11.2039 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 133.5998 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -111.192 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -115.3036 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 7.0923 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 122.3005 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 129.6174 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -107.9866 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 7.2215 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -11.34 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 168.6857 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -133.7359 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 46.2898 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 111.0559 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -68.9184 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437150 -0.288409 -0.118951 2 6 0 0.003371 -0.290826 0.235762 3 6 0 0.660659 0.916489 0.000000 4 6 0 -0.042120 2.128055 0.117740 5 6 0 -1.431820 2.124920 -0.001678 6 6 0 -2.129421 0.916714 -0.000682 7 1 0 -1.986938 -1.240709 -0.118507 8 1 0 0.568753 -1.234004 0.235770 9 1 0 1.744352 0.925492 -0.186613 10 1 0 0.055192 2.626728 1.059417 11 1 0 -1.819596 2.714566 0.802590 12 1 0 -3.225032 0.914669 0.092922 13 1 0 -1.671794 2.627811 -0.915140 14 1 0 0.492598 2.703534 -0.608759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483552 0.000000 3 C 2.422134 1.394712 0.000000 4 C 2.800255 2.422186 1.405579 0.000000 5 C 2.416183 2.819926 2.416356 1.394825 0.000000 6 C 1.394829 2.462287 2.790080 2.416236 1.395138 7 H 1.099610 2.233632 3.417209 3.897012 3.413102 8 H 2.245801 1.099655 2.165330 3.419143 3.916765 9 H 3.405891 2.165375 1.099680 2.174918 3.400132 10 H 3.480468 3.032032 2.100922 1.070000 1.894449 11 H 3.164389 3.560461 3.166844 1.993097 1.070000 12 H 2.165365 3.449087 3.886802 3.406443 2.165471 13 H 3.032048 3.556571 3.034212 1.993097 1.070000 14 H 3.593823 3.149405 1.895352 1.070000 2.099220 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.458561 2.580138 0.000000 9 H 3.878243 4.315043 2.494768 0.000000 10 H 2.969931 4.529335 3.980879 2.701862 0.000000 11 H 1.993366 4.064557 4.649377 4.108654 1.894335 12 H 1.099604 2.494641 4.362339 4.977252 3.824281 13 H 1.993366 3.962245 4.610668 3.885704 2.623234 14 H 3.230707 4.684602 4.027808 2.215068 1.726278 11 12 13 14 11 H 0.000000 12 H 2.391340 0.000000 13 H 1.726259 2.522616 0.000000 14 H 2.708924 4.184873 2.187281 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 -1.012874 1.044202 -0.127119 2 6 0 -1.427075 -0.347931 0.175089 3 6 0 -0.455281 -1.312585 -0.090017 4 6 0 0.905446 -0.988283 0.047482 5 6 0 1.298491 0.348244 -0.021407 6 6 0 0.338683 1.360251 0.010557 7 1 0 -1.769402 1.841817 -0.102269 8 1 0 -2.492108 -0.621220 0.158990 9 1 0 -0.753856 -2.346576 -0.315876 10 1 0 1.350318 -1.257399 0.982664 11 1 0 1.969379 0.522920 0.793637 12 1 0 0.647864 2.407039 0.143869 13 1 0 1.854201 0.468057 -0.927901 14 1 0 1.309260 -1.638025 -0.700628 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3583817 5.2713029 2.7682656 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 135.0330633993 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=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108310289070 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0055 ********************************************************************** 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 -- -1.14294 -0.96571 -0.96282 -0.79689 -0.76289 Alpha occ. eigenvalues -- -0.63977 -0.62257 -0.57403 -0.54026 -0.50992 Alpha occ. eigenvalues -- -0.49284 -0.46231 -0.42879 -0.42201 -0.39358 Alpha occ. eigenvalues -- -0.30303 Alpha virt. eigenvalues -- 0.01174 0.06923 0.15867 0.16162 0.17930 Alpha virt. eigenvalues -- 0.18883 0.19830 0.20698 0.21435 0.21712 Alpha virt. eigenvalues -- 0.22500 0.22871 0.23049 0.23938 0.24586 Alpha virt. eigenvalues -- 0.25418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.161744 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165526 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123065 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.290768 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.272676 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134236 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862779 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862519 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866464 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841942 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855447 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862444 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.847482 0.000000 14 H 0.000000 0.852909 Mulliken charges: 1 1 C -0.161744 2 C -0.165526 3 C -0.123065 4 C -0.290768 5 C -0.272676 6 C -0.134236 7 H 0.137221 8 H 0.137481 9 H 0.133536 10 H 0.158058 11 H 0.144553 12 H 0.137556 13 H 0.152518 14 H 0.147091 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024523 2 C -0.028045 3 C 0.010470 4 C 0.014380 5 C 0.024395 6 C 0.003321 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9547 Y= -0.2934 Z= -0.0147 Tot= 0.9988 N-N= 1.350330633993D+02 E-N=-2.299839089744D+02 KE=-1.982485926008D+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 -0.020972181 0.025468044 0.053352791 2 6 0.014740310 0.027894016 -0.061841729 3 6 0.022989324 -0.124858522 0.029226333 4 6 0.089599091 0.042414501 0.004926381 5 6 -0.084176902 0.054135297 -0.018347959 6 6 -0.021125716 -0.134192603 -0.009734890 7 1 0.007800560 0.006485756 -0.006141433 8 1 -0.008944299 0.006421251 0.005746691 9 1 -0.004176762 0.000485760 0.007194980 10 1 0.029821586 0.012433242 0.032561338 11 1 -0.019700160 0.025255552 0.021408683 12 1 0.004599703 0.000298317 -0.007666901 13 1 -0.016914511 0.021461503 -0.028801387 14 1 0.006459957 0.036297887 -0.021882899 ------------------------------------------------------------------- Cartesian Forces: Max 0.134192603 RMS 0.041382997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153750675 RMS 0.029193936 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 --- 0.01574 0.01966 0.02085 0.02126 0.02155 Eigenvalues --- 0.02172 0.02232 0.04375 0.04598 0.06492 Eigenvalues --- 0.06750 0.10739 0.10884 0.11024 0.13117 Eigenvalues --- 0.14083 0.15122 0.15928 0.16000 0.20331 Eigenvalues --- 0.20620 0.22033 0.33177 0.33718 0.33720 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.41486 0.43455 0.45554 0.46286 Eigenvalues --- 0.46462 RFO step: Lambda=-1.19624096D-01 EMin= 1.57362700D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.05844884 RMS(Int)= 0.00142999 Iteration 2 RMS(Cart)= 0.00152585 RMS(Int)= 0.00046714 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00046714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80351 -0.00848 0.00000 -0.02132 -0.02172 2.78178 R2 2.63584 -0.03890 0.00000 -0.04618 -0.04656 2.58929 R3 2.07796 -0.00952 0.00000 -0.01327 -0.01327 2.06469 R4 2.63562 -0.03565 0.00000 -0.04279 -0.04307 2.59255 R5 2.07805 -0.01011 0.00000 -0.01409 -0.01409 2.06395 R6 2.65616 0.09236 0.00000 0.10777 0.10812 2.76428 R7 2.07809 -0.00533 0.00000 -0.00744 -0.00744 2.07066 R8 2.63584 0.15375 0.00000 0.17541 0.17589 2.81173 R9 2.02201 0.03716 0.00000 0.04813 0.04813 2.07014 R10 2.02201 0.03761 0.00000 0.04871 0.04871 2.07071 R11 2.63643 0.10171 0.00000 0.11507 0.11525 2.75168 R12 2.02201 0.03715 0.00000 0.04811 0.04811 2.07012 R13 2.02201 0.03847 0.00000 0.04982 0.04982 2.07183 R14 2.07795 -0.00524 0.00000 -0.00730 -0.00730 2.07065 A1 2.05223 0.02797 0.00000 0.03447 0.03304 2.08527 A2 2.07599 -0.01292 0.00000 -0.01338 -0.01371 2.06228 A3 2.09447 -0.00992 0.00000 -0.00202 -0.00186 2.09261 A4 1.99959 0.03093 0.00000 0.04335 0.04198 2.04157 A5 2.09512 -0.01602 0.00000 -0.01943 -0.01983 2.07529 A6 2.09458 -0.00961 0.00000 -0.00181 -0.00149 2.09309 A7 2.09020 0.01227 0.00000 0.02206 0.02154 2.11174 A8 2.09462 -0.00546 0.00000 -0.00951 -0.00927 2.08534 A9 2.09426 -0.00645 0.00000 -0.01129 -0.01113 2.08313 A10 2.08179 -0.03707 0.00000 -0.04643 -0.04576 2.03603 A11 2.01526 -0.00772 0.00000 -0.03328 -0.03278 1.98248 A12 1.72830 0.02701 0.00000 0.05129 0.05098 1.77928 A13 1.73859 0.03049 0.00000 0.06375 0.06327 1.80186 A14 2.02748 -0.00297 0.00000 -0.01985 -0.01952 2.00797 A15 1.87700 -0.01146 0.00000 -0.02262 -0.02206 1.85494 A16 2.09448 -0.03703 0.00000 -0.04485 -0.04414 2.05033 A17 1.87076 0.01536 0.00000 0.02687 0.02667 1.89742 A18 1.87076 0.01464 0.00000 0.02326 0.02303 1.89379 A19 1.87076 0.00711 0.00000 0.00266 0.00276 1.87352 A20 1.87076 0.01096 0.00000 0.01250 0.01264 1.88340 A21 1.87697 -0.00994 0.00000 -0.02042 -0.02068 1.85629 A22 2.09440 0.01181 0.00000 0.02233 0.02174 2.11614 A23 2.09453 -0.00597 0.00000 -0.01132 -0.01102 2.08351 A24 2.09426 -0.00584 0.00000 -0.01101 -0.01072 2.08354 D1 -0.53805 0.01025 0.00000 0.05706 0.05783 -0.48022 D2 3.05531 0.00021 0.00000 0.00685 0.00767 3.06298 D3 2.96980 -0.00263 0.00000 0.00196 0.00261 2.97241 D4 0.27997 -0.01268 0.00000 -0.04824 -0.04755 0.23242 D5 0.37064 -0.01292 0.00000 -0.04629 -0.04594 0.32470 D6 -2.77140 -0.01168 0.00000 -0.04425 -0.04416 -2.81556 D7 -3.14124 -0.00043 0.00000 0.00705 0.00784 -3.13340 D8 -0.00010 0.00081 0.00000 0.00909 0.00963 0.00953 D9 0.54963 -0.00826 0.00000 -0.04218 -0.04179 0.50785 D10 -2.68927 -0.00434 0.00000 -0.02793 -0.02777 -2.71704 D11 -3.04357 -0.00002 0.00000 0.00306 0.00393 -3.03964 D12 0.00072 0.00390 0.00000 0.01731 0.01795 0.01866 D13 -0.39209 0.00424 0.00000 0.01631 0.01582 -0.37627 D14 1.67831 0.00933 0.00000 0.03793 0.03842 1.71673 D15 -2.60757 0.00894 0.00000 0.02888 0.02893 -2.57864 D16 2.84679 0.00027 0.00000 0.00197 0.00173 2.84851 D17 -1.36600 0.00536 0.00000 0.02358 0.02433 -1.34167 D18 0.63131 0.00496 0.00000 0.01453 0.01484 0.64615 D19 0.19555 0.00011 0.00000 0.00273 0.00219 0.19773 D20 2.33176 -0.00378 0.00000 -0.00285 -0.00351 2.32824 D21 -1.94067 -0.00064 0.00000 -0.00199 -0.00236 -1.94302 D22 -2.01243 0.00830 0.00000 0.02279 0.02301 -1.98941 D23 0.12378 0.00441 0.00000 0.01721 0.01731 0.14110 D24 2.13455 0.00755 0.00000 0.01808 0.01847 2.15301 D25 2.26225 0.00421 0.00000 0.01835 0.01863 2.28088 D26 -1.88472 0.00032 0.00000 0.01277 0.01293 -1.87180 D27 0.12604 0.00346 0.00000 0.01363 0.01408 0.14012 D28 -0.19792 0.00117 0.00000 0.00870 0.00881 -0.18911 D29 2.94412 -0.00008 0.00000 0.00667 0.00702 2.95114 D30 -2.33413 0.00104 0.00000 0.00248 0.00226 -2.33187 D31 0.80791 -0.00020 0.00000 0.00044 0.00047 0.80838 D32 1.93829 0.00371 0.00000 0.01866 0.01866 1.95695 D33 -1.20285 0.00247 0.00000 0.01663 0.01687 -1.18598 Item Value Threshold Converged? Maximum Force 0.153751 0.000450 NO RMS Force 0.029194 0.000300 NO Maximum Displacement 0.205911 0.001800 NO RMS Displacement 0.058560 0.001200 NO Predicted change in Energy=-5.838004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439313 -0.296804 -0.093151 2 6 0 0.000733 -0.297006 0.212165 3 6 0 0.680485 0.876893 0.007072 4 6 0 0.005897 2.169124 0.128884 5 6 0 -1.475277 2.164852 -0.012407 6 6 0 -2.147169 0.873029 -0.004513 7 1 0 -1.966584 -1.253741 -0.092940 8 1 0 0.540486 -1.246511 0.211121 9 1 0 1.760795 0.849892 -0.174192 10 1 0 0.164155 2.656690 1.097019 11 1 0 -1.907339 2.762638 0.797534 12 1 0 -3.239377 0.835684 0.075063 13 1 0 -1.737215 2.675437 -0.946592 14 1 0 0.540779 2.774852 -0.611193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472056 0.000000 3 C 2.425108 1.371921 0.000000 4 C 2.866833 2.467542 1.462795 0.000000 5 C 2.463242 2.879198 2.511280 1.487903 0.000000 6 C 1.370191 2.455486 2.827680 2.516614 1.456128 7 H 1.092586 2.208793 3.399497 3.956753 3.454655 8 H 2.216784 1.092197 2.137775 3.458195 3.968710 9 H 3.400319 2.135993 1.095744 2.216280 3.496778 10 H 3.565212 3.087717 2.149943 1.095469 2.039722 11 H 3.220644 3.653056 3.298136 2.111829 1.095459 12 H 2.133320 3.435127 3.920668 3.508955 2.210518 13 H 3.106658 3.632988 3.160619 2.109844 1.096363 14 H 3.691098 3.225815 2.001005 1.095774 2.189778 6 7 8 9 10 6 C 0.000000 7 H 2.136253 0.000000 8 H 3.429641 2.525452 0.000000 9 H 3.911714 4.280798 2.456120 0.000000 10 H 3.120423 4.609503 4.020127 2.725758 0.000000 11 H 2.066742 4.114335 4.733815 4.249477 2.095711 12 H 1.095740 2.452330 4.317571 5.006401 3.993055 13 H 2.074669 4.027377 4.680801 4.020608 2.791399 14 H 3.348142 4.773366 4.104578 2.320535 1.753225 11 12 13 14 11 H 0.000000 12 H 2.451417 0.000000 13 H 1.754572 2.585529 0.000000 14 H 2.824526 4.303592 2.304698 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 -1.145430 0.906992 -0.101300 2 6 0 -1.373895 -0.525435 0.149509 3 6 0 -0.321938 -1.373969 -0.086166 4 6 0 1.060515 -0.917286 0.055371 5 6 0 1.290792 0.550210 -0.029960 6 6 0 0.121482 1.417109 0.008874 7 1 0 -2.006929 1.578539 -0.077051 8 1 0 -2.396813 -0.907843 0.132245 9 1 0 -0.519157 -2.428763 -0.307910 10 1 0 1.515296 -1.187231 1.014723 11 1 0 1.948035 0.851303 0.793086 12 1 0 0.257216 2.497673 0.129730 13 1 0 1.837939 0.763353 -0.955818 14 1 0 1.575259 -1.512764 -0.706971 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1566632 5.0908101 2.6631739 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 133.4475128457 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997902 -0.001146 0.000109 -0.064739 Ang= -7.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.570158997772E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0029 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 -0.014433688 0.015545455 0.043835537 2 6 0.010530657 0.018406645 -0.050641708 3 6 0.000039995 -0.054986792 0.023927121 4 6 0.026862709 0.012861853 -0.003358526 5 6 -0.025059981 0.020027429 -0.007359347 6 6 0.002722182 -0.058719548 -0.006808811 7 1 0.004682192 0.001675753 -0.005315079 8 1 -0.005255479 0.001685190 0.005272620 9 1 -0.003160701 0.003989584 0.006649444 10 1 0.014975186 0.000688396 0.011375825 11 1 -0.005651968 0.010207396 0.007115707 12 1 0.003630835 0.004056142 -0.006755139 13 1 -0.006089653 0.007151335 -0.009887633 14 1 -0.003792286 0.017411163 -0.008050011 ------------------------------------------------------------------- Cartesian Forces: Max 0.058719548 RMS 0.019414695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043997705 RMS 0.010731688 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= -5.13D-02 DEPred=-5.84D-02 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8778D-01 Trust test= 8.79D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01533 0.01890 0.02023 0.02079 0.02154 Eigenvalues --- 0.02162 0.02211 0.04500 0.04713 0.06528 Eigenvalues --- 0.06795 0.10572 0.10582 0.10820 0.12927 Eigenvalues --- 0.14530 0.15383 0.15917 0.15989 0.20495 Eigenvalues --- 0.20764 0.21995 0.33163 0.33679 0.33722 Eigenvalues --- 0.33723 0.33743 0.37229 0.37230 0.37230 Eigenvalues --- 0.37685 0.41687 0.43917 0.45528 0.46422 Eigenvalues --- 0.60443 RFO step: Lambda=-3.13640054D-02 EMin= 1.53285761D-02 Quartic linear search produced a step of 0.81466. Iteration 1 RMS(Cart)= 0.06042642 RMS(Int)= 0.02359365 Iteration 2 RMS(Cart)= 0.01514320 RMS(Int)= 0.00574808 Iteration 3 RMS(Cart)= 0.00048945 RMS(Int)= 0.00572906 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.00572906 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00572906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78178 -0.00797 -0.01770 -0.02149 -0.03982 2.74196 R2 2.58929 -0.02368 -0.03793 -0.03161 -0.06975 2.51953 R3 2.06469 -0.00373 -0.01081 -0.00152 -0.01234 2.05235 R4 2.59255 -0.02334 -0.03509 -0.03323 -0.06907 2.52348 R5 2.06395 -0.00407 -0.01148 -0.00214 -0.01362 2.05033 R6 2.76428 0.03041 0.08808 -0.01500 0.07357 2.83785 R7 2.07066 -0.00431 -0.00606 -0.01145 -0.01751 2.05315 R8 2.81173 0.04400 0.14329 -0.04958 0.09407 2.90580 R9 2.07014 0.01252 0.03921 -0.00423 0.03498 2.10512 R10 2.07071 0.01321 0.03968 -0.00195 0.03773 2.10844 R11 2.75168 0.03489 0.09389 -0.01270 0.08181 2.83349 R12 2.07012 0.01306 0.03919 -0.00187 0.03732 2.10744 R13 2.07183 0.01321 0.04059 -0.00330 0.03728 2.10911 R14 2.07065 -0.00425 -0.00595 -0.01129 -0.01724 2.05341 A1 2.08527 0.00868 0.02692 0.02271 0.02825 2.11352 A2 2.06228 -0.00513 -0.01117 0.00723 -0.01680 2.04548 A3 2.09261 -0.00039 -0.00152 0.04603 0.03156 2.12417 A4 2.04157 0.01175 0.03420 0.05015 0.06116 2.10274 A5 2.07529 -0.00714 -0.01616 0.00619 -0.02474 2.05055 A6 2.09309 -0.00072 -0.00121 0.04868 0.03403 2.12712 A7 2.11174 0.00599 0.01755 0.02837 0.03858 2.15032 A8 2.08534 0.00104 -0.00756 0.02167 0.01691 2.10225 A9 2.08313 -0.00683 -0.00907 -0.04633 -0.05274 2.03039 A10 2.03603 -0.01312 -0.03728 0.00701 -0.03379 2.00224 A11 1.98248 -0.00582 -0.02670 -0.05235 -0.07697 1.90550 A12 1.77928 0.01446 0.04153 0.06543 0.10897 1.88825 A13 1.80186 0.01371 0.05154 0.04288 0.09532 1.89718 A14 2.00797 -0.00598 -0.01590 -0.06749 -0.08082 1.92715 A15 1.85494 -0.00397 -0.01797 -0.00395 -0.01875 1.83619 A16 2.05033 -0.01410 -0.03596 -0.00286 -0.04146 2.00888 A17 1.89742 0.00484 0.02172 -0.00808 0.01522 1.91265 A18 1.89379 0.00483 0.01877 -0.00146 0.01740 1.91119 A19 1.87352 0.00321 0.00225 0.00325 0.00730 1.88082 A20 1.88340 0.00562 0.01030 0.01551 0.02654 1.90994 A21 1.85629 -0.00378 -0.01685 -0.00682 -0.02440 1.83188 A22 2.11614 0.00625 0.01771 0.02566 0.03846 2.15460 A23 2.08351 0.00072 -0.00898 0.02256 0.01604 2.09955 A24 2.08354 -0.00696 -0.00873 -0.04821 -0.05451 2.02902 D1 -0.48022 0.01158 0.04711 0.33220 0.38142 -0.09880 D2 3.06298 0.00153 0.00625 0.04683 0.05837 3.12135 D3 2.97241 0.00057 0.00213 0.05722 0.06531 3.03772 D4 0.23242 -0.00948 -0.03874 -0.22815 -0.25774 -0.02531 D5 0.32470 -0.00954 -0.03743 -0.21842 -0.25252 0.07218 D6 -2.81556 -0.00916 -0.03597 -0.22324 -0.25865 -3.07420 D7 -3.13340 0.00085 0.00639 0.05431 0.06929 -3.06411 D8 0.00953 0.00123 0.00785 0.04950 0.06316 0.07269 D9 0.50785 -0.00820 -0.03404 -0.26081 -0.29532 0.21253 D10 -2.71704 -0.00571 -0.02263 -0.21113 -0.23525 -2.95229 D11 -3.03964 0.00046 0.00320 0.01739 0.02850 -3.01113 D12 0.01866 0.00294 0.01462 0.06707 0.08857 0.10723 D13 -0.37627 0.00282 0.01289 0.08559 0.09622 -0.28005 D14 1.71673 0.00638 0.03130 0.10648 0.13712 1.85386 D15 -2.57864 0.00751 0.02357 0.11699 0.13881 -2.43983 D16 2.84851 -0.00004 0.00141 0.03278 0.03537 2.88389 D17 -1.34167 0.00353 0.01982 0.05367 0.07627 -1.26540 D18 0.64615 0.00466 0.01209 0.06418 0.07796 0.72411 D19 0.19773 0.00020 0.00178 0.03425 0.03278 0.23051 D20 2.32824 -0.00173 -0.00286 0.02985 0.02493 2.35317 D21 -1.94302 -0.00106 -0.00192 0.01673 0.01361 -1.92942 D22 -1.98941 0.00544 0.01875 0.06379 0.08152 -1.90789 D23 0.14110 0.00351 0.01410 0.05939 0.07367 0.21477 D24 2.15301 0.00418 0.01504 0.04627 0.06235 2.21536 D25 2.28088 0.00449 0.01518 0.07409 0.08855 2.36943 D26 -1.87180 0.00256 0.01053 0.06969 0.08070 -1.79110 D27 0.14012 0.00323 0.01147 0.05657 0.06938 0.20950 D28 -0.18911 0.00108 0.00718 0.03412 0.04235 -0.14677 D29 2.95114 0.00071 0.00572 0.03899 0.04830 2.99944 D30 -2.33187 0.00198 0.00184 0.04423 0.04531 -2.28656 D31 0.80838 0.00160 0.00038 0.04910 0.05126 0.85964 D32 1.95695 0.00203 0.01520 0.04295 0.05688 2.01383 D33 -1.18598 0.00165 0.01374 0.04782 0.06283 -1.12315 Item Value Threshold Converged? Maximum Force 0.043998 0.000450 NO RMS Force 0.010732 0.000300 NO Maximum Displacement 0.227230 0.001800 NO RMS Displacement 0.069875 0.001200 NO Predicted change in Energy=-2.322220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448736 -0.308196 0.027095 2 6 0 0.000742 -0.306607 0.093182 3 6 0 0.680647 0.840636 0.024072 4 6 0 0.031656 2.189659 0.142950 5 6 0 -1.495586 2.186517 -0.035919 6 6 0 -2.138481 0.832664 0.009121 7 1 0 -1.942816 -1.274579 -0.011736 8 1 0 0.501694 -1.268527 0.124165 9 1 0 1.759631 0.834428 -0.103188 10 1 0 0.273700 2.625679 1.139068 11 1 0 -1.966206 2.813208 0.757468 12 1 0 -3.224896 0.816655 0.022660 13 1 0 -1.759363 2.691058 -0.995877 14 1 0 0.509069 2.872434 -0.599190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450984 0.000000 3 C 2.419523 1.335370 0.000000 4 C 2.905901 2.496953 1.501727 0.000000 5 C 2.495948 2.910555 2.559488 1.537684 0.000000 6 C 1.333279 2.425135 2.819178 2.562975 1.499420 7 H 1.086057 2.173798 3.370159 3.990415 3.489955 8 H 2.176198 1.084990 2.119107 3.490035 3.994006 9 H 3.408251 2.105757 1.086481 2.209781 3.525493 10 H 3.579230 3.125170 2.143642 1.113979 2.168831 11 H 3.247211 3.747453 3.381529 2.181261 1.115208 12 H 2.102392 3.416347 3.905616 3.536205 2.206914 13 H 3.184098 3.642803 3.227693 2.180844 1.116092 14 H 3.787035 3.293035 2.132158 1.115741 2.192349 6 7 8 9 10 6 C 0.000000 7 H 2.116410 0.000000 8 H 3.376206 2.448293 0.000000 9 H 3.899730 4.261970 2.460999 0.000000 10 H 3.210965 4.631340 4.030738 2.638138 0.000000 11 H 2.124207 4.159594 4.811670 4.305596 2.279904 12 H 1.086617 2.453196 4.271506 4.986147 4.093789 13 H 2.146481 4.090044 4.695231 4.077657 2.948833 14 H 3.397090 4.853304 4.203672 2.442006 1.771392 11 12 13 14 11 H 0.000000 12 H 2.471936 0.000000 13 H 1.769725 2.588163 0.000000 14 H 2.823299 4.307600 2.309987 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 -1.264272 0.745753 0.005404 2 6 0 -1.291955 -0.704768 0.029421 3 6 0 -0.158658 -1.405398 -0.059848 4 6 0 1.203169 -0.787488 0.077255 5 6 0 1.230889 0.744051 -0.057240 6 6 0 -0.109718 1.412563 0.006979 7 1 0 -2.220478 1.260156 -0.018687 8 1 0 -2.263797 -1.186892 0.046253 9 1 0 -0.186623 -2.479891 -0.218346 10 1 0 1.634037 -1.067075 1.065756 11 1 0 1.866811 1.178716 0.749208 12 1 0 -0.103796 2.498230 0.052030 13 1 0 1.740823 1.025327 -1.009349 14 1 0 1.876301 -1.256856 -0.678698 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1311650 4.9767931 2.6158340 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 132.8603724982 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997614 -0.001470 0.001305 -0.069015 Ang= -7.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.338558108657E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0017 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 -0.001808069 -0.009790159 0.005750233 2 6 0.002429932 -0.006707337 -0.007918756 3 6 0.005742072 0.007729875 0.003988540 4 6 0.004312040 0.001075697 -0.004353351 5 6 -0.004758431 0.003452044 0.001577041 6 6 -0.006284415 0.008261284 -0.001930551 7 1 -0.000480664 -0.002115610 0.001651998 8 1 0.000471879 -0.002275834 -0.001019500 9 1 0.002003851 0.003084561 0.003408553 10 1 0.001348459 -0.002485070 -0.001069509 11 1 0.002075671 0.000188441 -0.001449340 12 1 -0.001879073 0.003230607 -0.002228776 13 1 0.000109608 -0.003141577 0.001778461 14 1 -0.003282859 -0.000506922 0.001814955 ------------------------------------------------------------------- Cartesian Forces: Max 0.009790159 RMS 0.003911357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013828753 RMS 0.002921146 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.32D-02 DEPred=-2.32D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.47D-01 DXNew= 8.4853D-01 2.5414D+00 Trust test= 9.97D-01 RLast= 8.47D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01427 0.01719 0.02042 0.02084 0.02136 Eigenvalues --- 0.02165 0.02206 0.04595 0.04782 0.06573 Eigenvalues --- 0.06840 0.09846 0.10405 0.10546 0.12412 Eigenvalues --- 0.15539 0.15970 0.15998 0.16007 0.21546 Eigenvalues --- 0.21642 0.21919 0.33643 0.33705 0.33723 Eigenvalues --- 0.33724 0.34176 0.37222 0.37230 0.37233 Eigenvalues --- 0.37784 0.41655 0.44783 0.46362 0.46489 Eigenvalues --- 0.52074 RFO step: Lambda=-3.78735501D-03 EMin= 1.42654515D-02 Quartic linear search produced a step of 0.06999. Iteration 1 RMS(Cart)= 0.03530564 RMS(Int)= 0.00131203 Iteration 2 RMS(Cart)= 0.00137098 RMS(Int)= 0.00084330 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00084329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74196 0.00971 -0.00279 0.03386 0.03068 2.77264 R2 2.51953 0.01383 -0.00488 0.03546 0.03052 2.55005 R3 2.05235 0.00204 -0.00086 0.00676 0.00590 2.05825 R4 2.52348 0.01139 -0.00483 0.03054 0.02537 2.54886 R5 2.05033 0.00221 -0.00095 0.00734 0.00639 2.05672 R6 2.83785 -0.00117 0.00515 -0.00566 -0.00044 2.83741 R7 2.05315 0.00157 -0.00123 0.00588 0.00466 2.05781 R8 2.90580 0.00298 0.00658 0.00329 0.01022 2.91602 R9 2.10512 -0.00164 0.00245 -0.00560 -0.00315 2.10197 R10 2.10844 -0.00292 0.00264 -0.00939 -0.00675 2.10170 R11 2.83349 0.00021 0.00573 -0.00325 0.00279 2.83628 R12 2.10744 -0.00180 0.00261 -0.00623 -0.00362 2.10382 R13 2.10911 -0.00298 0.00261 -0.00947 -0.00686 2.10225 R14 2.05341 0.00180 -0.00121 0.00658 0.00537 2.05878 A1 2.11352 -0.00200 0.00198 -0.00285 -0.00412 2.10940 A2 2.04548 0.00039 -0.00118 -0.00108 -0.00267 2.04281 A3 2.12417 0.00161 0.00221 0.00380 0.00550 2.12967 A4 2.10274 -0.00079 0.00428 0.00374 0.00333 2.10607 A5 2.05055 -0.00017 -0.00173 -0.00160 -0.00476 2.04579 A6 2.12712 0.00109 0.00238 0.00313 0.00406 2.13118 A7 2.15032 -0.00103 0.00270 -0.00368 -0.00280 2.14753 A8 2.10225 0.00377 0.00118 0.02016 0.02218 2.12443 A9 2.03039 -0.00274 -0.00369 -0.01635 -0.01922 2.01117 A10 2.00224 0.00332 -0.00237 0.01473 0.01145 2.01369 A11 1.90550 -0.00221 -0.00539 -0.01635 -0.02140 1.88410 A12 1.88825 0.00001 0.00763 0.00516 0.01318 1.90143 A13 1.89718 -0.00012 0.00667 -0.00080 0.00613 1.90331 A14 1.92715 -0.00190 -0.00566 -0.00601 -0.01137 1.91578 A15 1.83619 0.00066 -0.00131 0.00204 0.00090 1.83709 A16 2.00888 0.00212 -0.00290 0.00800 0.00454 2.01342 A17 1.91265 -0.00126 0.00107 -0.00803 -0.00671 1.90593 A18 1.91119 -0.00027 0.00122 0.00192 0.00320 1.91439 A19 1.88082 0.00003 0.00051 0.00785 0.00861 1.88944 A20 1.90994 -0.00132 0.00186 -0.01394 -0.01194 1.89800 A21 1.83188 0.00058 -0.00171 0.00393 0.00217 1.83405 A22 2.15460 -0.00118 0.00269 -0.00599 -0.00444 2.15016 A23 2.09955 0.00399 0.00112 0.02216 0.02385 2.12340 A24 2.02902 -0.00281 -0.00382 -0.01618 -0.01943 2.00960 D1 -0.09880 0.00261 0.02670 0.12047 0.14726 0.04847 D2 3.12135 0.00072 0.00409 0.04593 0.05056 -3.11127 D3 3.03772 0.00183 0.00457 0.09351 0.09860 3.13633 D4 -0.02531 -0.00007 -0.01804 0.01897 0.00190 -0.02341 D5 0.07218 -0.00153 -0.01767 -0.06793 -0.08518 -0.01300 D6 -3.07420 -0.00140 -0.01810 -0.06944 -0.08743 3.12155 D7 -3.06411 -0.00071 0.00485 -0.03973 -0.03403 -3.09814 D8 0.07269 -0.00058 0.00442 -0.04124 -0.03628 0.03641 D9 0.21253 -0.00278 -0.02067 -0.11176 -0.13251 0.08002 D10 -2.95229 -0.00235 -0.01647 -0.10474 -0.12127 -3.07356 D11 -3.01113 -0.00086 0.00199 -0.03409 -0.03139 -3.04252 D12 0.10723 -0.00043 0.00620 -0.02707 -0.02015 0.08708 D13 -0.28005 0.00150 0.00673 0.04891 0.05557 -0.22448 D14 1.85386 0.00199 0.00960 0.04571 0.05512 1.90898 D15 -2.43983 0.00164 0.00972 0.04242 0.05193 -2.38790 D16 2.88389 0.00101 0.00248 0.04171 0.04450 2.92838 D17 -1.26540 0.00150 0.00534 0.03851 0.04405 -1.22134 D18 0.72411 0.00115 0.00546 0.03522 0.04086 0.76497 D19 0.23051 0.00012 0.00229 0.00703 0.00906 0.23957 D20 2.35317 0.00068 0.00174 0.01678 0.01838 2.37155 D21 -1.92942 0.00053 0.00095 0.01811 0.01902 -1.91040 D22 -1.90789 0.00078 0.00571 0.01868 0.02432 -1.88357 D23 0.21477 0.00134 0.00516 0.02844 0.03364 0.24840 D24 2.21536 0.00119 0.00436 0.02977 0.03428 2.24964 D25 2.36943 0.00109 0.00620 0.01998 0.02601 2.39544 D26 -1.79110 0.00165 0.00565 0.02973 0.03533 -1.75577 D27 0.20950 0.00150 0.00486 0.03106 0.03597 0.24547 D28 -0.14677 0.00068 0.00296 0.00805 0.01118 -0.13559 D29 2.99944 0.00054 0.00338 0.00940 0.01318 3.01262 D30 -2.28656 0.00086 0.00317 0.00706 0.01019 -2.27638 D31 0.85964 0.00072 0.00359 0.00841 0.01219 0.87184 D32 2.01383 0.00082 0.00398 0.00534 0.00921 2.02304 D33 -1.12315 0.00068 0.00440 0.00670 0.01122 -1.11193 Item Value Threshold Converged? Maximum Force 0.013829 0.000450 NO RMS Force 0.002921 0.000300 NO Maximum Displacement 0.143838 0.001800 NO RMS Displacement 0.035097 0.001200 NO Predicted change in Energy=-2.152204D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457652 -0.319964 0.057718 2 6 0 0.009440 -0.317402 0.038701 3 6 0 0.695369 0.843938 0.031895 4 6 0 0.032914 2.186761 0.143511 5 6 0 -1.498929 2.185961 -0.042451 6 6 0 -2.152483 0.835953 0.012677 7 1 0 -1.951239 -1.290884 0.057263 8 1 0 0.509041 -1.284283 0.048049 9 1 0 1.781343 0.867039 -0.045115 10 1 0 0.277000 2.607351 1.143894 11 1 0 -1.962865 2.830178 0.738043 12 1 0 -3.241860 0.848524 0.007519 13 1 0 -1.759278 2.670002 -1.009659 14 1 0 0.500254 2.881853 -0.588175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467218 0.000000 3 C 2.447618 1.348797 0.000000 4 C 2.917674 2.506465 1.501492 0.000000 5 C 2.508266 2.923797 2.573227 1.543090 0.000000 6 C 1.349430 2.450473 2.847927 2.572501 1.500897 7 H 1.089180 2.189126 3.400388 4.004787 3.507560 8 H 2.190409 1.088370 2.136423 3.504848 4.010328 9 H 3.451179 2.132970 1.088946 2.198693 3.535498 10 H 3.571830 3.138028 2.126312 1.112312 2.176903 11 H 3.262127 3.779725 3.392639 2.179585 1.113294 12 H 2.133372 3.454172 3.937306 3.540271 2.197508 13 H 3.189070 3.626569 3.231816 2.185240 1.112461 14 H 3.808176 3.296832 2.139078 1.112170 2.186049 6 7 8 9 10 6 C 0.000000 7 H 2.136802 0.000000 8 H 3.402994 2.460306 0.000000 9 H 3.934373 4.312688 2.501123 0.000000 10 H 3.212458 4.619746 4.049635 2.589494 0.000000 11 H 2.130502 4.176930 4.849248 4.299575 2.287217 12 H 1.089462 2.499048 4.315063 5.023512 4.094776 13 H 2.136239 4.106554 4.679786 4.088645 2.964480 14 H 3.403489 4.882431 4.214445 2.448587 1.767839 11 12 13 14 11 H 0.000000 12 H 2.469098 0.000000 13 H 1.766796 2.559391 0.000000 14 H 2.797942 4.300313 2.308249 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 -1.261523 0.773915 0.037489 2 6 0 -1.311831 -0.691414 -0.017352 3 6 0 -0.175962 -1.418302 -0.043597 4 6 0 1.190010 -0.807512 0.081050 5 6 0 1.244116 0.727463 -0.067449 6 6 0 -0.081395 1.427610 0.006750 7 1 0 -2.214034 1.301971 0.051336 8 1 0 -2.296066 -1.155990 -0.017966 9 1 0 -0.192101 -2.502193 -0.147154 10 1 0 1.602972 -1.090991 1.074197 11 1 0 1.905745 1.148675 0.722646 12 1 0 -0.029604 2.515629 0.028164 13 1 0 1.735830 0.993836 -1.029131 14 1 0 1.866766 -1.281496 -0.663438 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0527879 4.9454167 2.5863145 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 132.4579758467 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000199 -0.000086 0.007887 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.320893403808E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0016 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 -0.000805618 0.007964202 -0.003166287 2 6 -0.000031037 0.008205065 0.002241790 3 6 -0.005346425 -0.007066878 -0.000238562 4 6 0.000702941 -0.000592096 -0.001644941 5 6 -0.000928456 0.000042038 0.001253653 6 6 0.005854713 -0.008004693 0.000629244 7 1 0.000722575 0.001235026 0.001775986 8 1 -0.000752856 0.000865750 -0.002207301 9 1 -0.000673559 0.000131625 0.001589316 10 1 0.000132888 -0.000641734 -0.000083248 11 1 0.001313385 -0.000160326 -0.000882650 12 1 0.000983578 0.000137006 -0.000238050 13 1 0.000584961 -0.001505628 0.000348970 14 1 -0.001757090 -0.000609355 0.000622083 ------------------------------------------------------------------- Cartesian Forces: Max 0.008205065 RMS 0.002906240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010711271 RMS 0.001996018 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.77D-03 DEPred=-2.15D-03 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 1.4270D+00 1.0090D+00 Trust test= 8.21D-01 RLast= 3.36D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01197 0.01714 0.01938 0.02115 0.02125 Eigenvalues --- 0.02153 0.02446 0.04570 0.04705 0.06568 Eigenvalues --- 0.06834 0.09638 0.10484 0.10592 0.12456 Eigenvalues --- 0.15367 0.15969 0.15999 0.16005 0.21712 Eigenvalues --- 0.21797 0.21950 0.33661 0.33699 0.33722 Eigenvalues --- 0.33724 0.35248 0.37165 0.37224 0.37230 Eigenvalues --- 0.37396 0.41671 0.44696 0.46350 0.48969 Eigenvalues --- 0.68770 RFO step: Lambda=-8.75800396D-04 EMin= 1.19742190D-02 Quartic linear search produced a step of -0.08133. Iteration 1 RMS(Cart)= 0.01976433 RMS(Int)= 0.00032100 Iteration 2 RMS(Cart)= 0.00034411 RMS(Int)= 0.00005102 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77264 -0.00499 -0.00250 -0.00562 -0.00808 2.76457 R2 2.55005 -0.01071 -0.00248 -0.01342 -0.01586 2.53420 R3 2.05825 -0.00143 -0.00048 -0.00241 -0.00289 2.05536 R4 2.54886 -0.00975 -0.00206 -0.01286 -0.01492 2.53394 R5 2.05672 -0.00113 -0.00052 -0.00149 -0.00201 2.05471 R6 2.83741 -0.00257 0.00004 -0.00223 -0.00224 2.83517 R7 2.05781 -0.00078 -0.00038 -0.00091 -0.00129 2.05652 R8 2.91602 -0.00276 -0.00083 0.00290 0.00203 2.91805 R9 2.10197 -0.00029 0.00026 -0.00041 -0.00015 2.10182 R10 2.10170 -0.00153 0.00055 -0.00449 -0.00394 2.09775 R11 2.83628 -0.00219 -0.00023 -0.00028 -0.00050 2.83578 R12 2.10382 -0.00126 0.00029 -0.00290 -0.00261 2.10121 R13 2.10225 -0.00110 0.00056 -0.00345 -0.00289 2.09936 R14 2.05878 -0.00098 -0.00044 -0.00123 -0.00167 2.05712 A1 2.10940 0.00097 0.00034 0.00095 0.00127 2.11067 A2 2.04281 -0.00056 0.00022 -0.00186 -0.00187 2.04094 A3 2.12967 -0.00037 -0.00045 0.00243 0.00175 2.13142 A4 2.10607 0.00128 -0.00027 0.00465 0.00453 2.11059 A5 2.04579 -0.00089 0.00039 -0.00537 -0.00498 2.04081 A6 2.13118 -0.00038 -0.00033 0.00093 0.00060 2.13178 A7 2.14753 -0.00013 0.00023 -0.00092 -0.00069 2.14684 A8 2.12443 0.00028 -0.00180 0.00798 0.00618 2.13061 A9 2.01117 -0.00015 0.00156 -0.00706 -0.00550 2.00567 A10 2.01369 -0.00116 -0.00093 -0.00036 -0.00134 2.01235 A11 1.88410 0.00011 0.00174 -0.00979 -0.00804 1.87606 A12 1.90143 0.00102 -0.00107 0.01182 0.01078 1.91221 A13 1.90331 0.00035 -0.00050 0.00455 0.00407 1.90739 A14 1.91578 -0.00036 0.00092 -0.00923 -0.00830 1.90748 A15 1.83709 0.00016 -0.00007 0.00337 0.00330 1.84039 A16 2.01342 -0.00105 -0.00037 -0.00238 -0.00274 2.01068 A17 1.90593 -0.00043 0.00055 -0.00541 -0.00486 1.90107 A18 1.91439 0.00034 -0.00026 0.00103 0.00074 1.91513 A19 1.88944 0.00110 -0.00070 0.01082 0.01012 1.89956 A20 1.89800 -0.00009 0.00097 -0.00800 -0.00705 1.89095 A21 1.83405 0.00025 -0.00018 0.00475 0.00459 1.83864 A22 2.15016 0.00013 0.00036 -0.00083 -0.00037 2.14979 A23 2.12340 0.00010 -0.00194 0.00786 0.00586 2.12926 A24 2.00960 -0.00023 0.00158 -0.00707 -0.00555 2.00405 D1 0.04847 -0.00004 -0.01198 0.03939 0.02745 0.07592 D2 -3.11127 0.00067 -0.00411 0.05194 0.04780 -3.06347 D3 3.13633 0.00071 -0.00802 0.07071 0.06270 -3.08416 D4 -0.02341 0.00141 -0.00015 0.08326 0.08304 0.05963 D5 -0.01300 0.00031 0.00693 -0.01111 -0.00414 -0.01714 D6 3.12155 0.00015 0.00711 -0.01808 -0.01095 3.11061 D7 -3.09814 -0.00047 0.00277 -0.04388 -0.04113 -3.13927 D8 0.03641 -0.00063 0.00295 -0.05085 -0.04793 -0.01152 D9 0.08002 -0.00015 0.01078 -0.04746 -0.03669 0.04333 D10 -3.07356 -0.00023 0.00986 -0.04752 -0.03769 -3.11125 D11 -3.04252 -0.00089 0.00255 -0.06057 -0.05806 -3.10058 D12 0.08708 -0.00097 0.00164 -0.06064 -0.05905 0.02803 D13 -0.22448 0.00037 -0.00452 0.02772 0.02315 -0.20133 D14 1.90898 0.00012 -0.00448 0.02590 0.02141 1.93039 D15 -2.38790 0.00087 -0.00422 0.03074 0.02652 -2.36138 D16 2.92838 0.00044 -0.00362 0.02769 0.02401 2.95240 D17 -1.22134 0.00019 -0.00358 0.02587 0.02227 -1.19908 D18 0.76497 0.00095 -0.00332 0.03071 0.02737 0.79234 D19 0.23957 -0.00031 -0.00074 0.00005 -0.00070 0.23887 D20 2.37155 0.00005 -0.00149 0.00837 0.00687 2.37842 D21 -1.91040 0.00030 -0.00155 0.01162 0.01007 -1.90033 D22 -1.88357 0.00008 -0.00198 0.00961 0.00762 -1.87595 D23 0.24840 0.00045 -0.00274 0.01793 0.01520 0.26360 D24 2.24964 0.00070 -0.00279 0.02118 0.01839 2.26803 D25 2.39544 -0.00011 -0.00212 0.00811 0.00597 2.40142 D26 -1.75577 0.00026 -0.00287 0.01643 0.01355 -1.74222 D27 0.24547 0.00051 -0.00293 0.01967 0.01674 0.26221 D28 -0.13559 -0.00020 -0.00091 -0.00705 -0.00795 -0.14354 D29 3.01262 -0.00005 -0.00107 -0.00055 -0.00163 3.01099 D30 -2.27638 0.00024 -0.00083 -0.00670 -0.00752 -2.28390 D31 0.87184 0.00040 -0.00099 -0.00020 -0.00120 0.87063 D32 2.02304 -0.00058 -0.00075 -0.01377 -0.01450 2.00854 D33 -1.11193 -0.00043 -0.00091 -0.00727 -0.00818 -1.12011 Item Value Threshold Converged? Maximum Force 0.010711 0.000450 NO RMS Force 0.001996 0.000300 NO Maximum Displacement 0.111021 0.001800 NO RMS Displacement 0.019791 0.001200 NO Predicted change in Energy=-4.753963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456047 -0.314373 0.057395 2 6 0 0.006571 -0.310342 0.026738 3 6 0 0.693041 0.841415 0.041948 4 6 0 0.033094 2.184839 0.144934 5 6 0 -1.499261 2.183646 -0.045661 6 6 0 -2.149597 0.832582 0.014207 7 1 0 -1.945344 -1.284886 0.098393 8 1 0 0.501003 -1.278004 -0.010700 9 1 0 1.779841 0.867122 -0.008238 10 1 0 0.278372 2.601868 1.146426 11 1 0 -1.959218 2.838022 0.726726 12 1 0 -3.238038 0.848593 0.007423 13 1 0 -1.756422 2.652611 -1.019371 14 1 0 0.493059 2.881935 -0.586350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462945 0.000000 3 C 2.440218 1.340902 0.000000 4 C 2.910544 2.498120 1.500307 0.000000 5 C 2.500518 2.914232 2.572051 1.544164 0.000000 6 C 1.341039 2.440388 2.842787 2.570958 1.500631 7 H 1.087652 2.182852 3.389015 3.994418 3.500065 8 H 2.182490 1.087306 2.128753 3.497777 3.998162 9 H 3.445462 2.128880 1.088262 2.193391 3.533716 10 H 3.563519 3.131860 2.119202 1.112233 2.180817 11 H 3.261715 3.777103 3.389666 2.175877 1.111913 12 H 2.128492 3.445431 3.931237 3.536208 2.192836 13 H 3.170590 3.602996 3.225941 2.185585 1.110932 14 H 3.798659 3.286819 2.144405 1.110084 2.179287 6 7 8 9 10 6 C 0.000000 7 H 2.128962 0.000000 8 H 3.388344 2.448788 0.000000 9 H 3.929654 4.303431 2.497399 0.000000 10 H 3.210502 4.598929 4.054863 2.568463 0.000000 11 H 2.136753 4.170535 4.851614 4.290126 2.288827 12 H 1.088580 2.496210 4.301531 5.017938 4.091020 13 H 2.129641 4.097434 4.643610 4.088461 2.972144 14 H 3.397667 4.876175 4.199587 2.459572 1.768344 11 12 13 14 11 H 0.000000 12 H 2.471964 0.000000 13 H 1.767585 2.550288 0.000000 14 H 2.782042 4.290469 2.302229 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 -1.267173 0.753868 0.040274 2 6 0 -1.295005 -0.707240 -0.027512 3 6 0 -0.158378 -1.418611 -0.034356 4 6 0 1.199406 -0.790695 0.079952 5 6 0 1.230823 0.745684 -0.071682 6 6 0 -0.105586 1.423338 0.010098 7 1 0 -2.226685 1.262828 0.097575 8 1 0 -2.273298 -1.179525 -0.073602 9 1 0 -0.156448 -2.504083 -0.112213 10 1 0 1.614479 -1.070352 1.073214 11 1 0 1.897704 1.171572 0.709497 12 1 0 -0.065971 2.510998 0.030878 13 1 0 1.701884 1.017357 -1.040426 14 1 0 1.883814 -1.246852 -0.665564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0687700 4.9740147 2.5986800 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 132.6442291703 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000206 -0.000374 -0.007201 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.315804790648E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0016 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 0.000437146 -0.000237750 -0.000793309 2 6 -0.000555047 -0.000325348 0.000700698 3 6 -0.000158659 0.001100630 -0.001191403 4 6 -0.000685581 0.000187779 0.000236026 5 6 0.000451960 0.000145809 0.000794979 6 6 0.000113827 0.001070537 0.000384309 7 1 0.000065704 -0.000085329 0.000185422 8 1 -0.000000602 -0.000238238 -0.000570597 9 1 0.000067673 -0.000148594 0.000641480 10 1 -0.000397355 0.000205617 -0.000016826 11 1 0.000455191 -0.000422988 -0.000680987 12 1 0.000042008 -0.000092322 0.000363421 13 1 0.000619464 -0.000486859 -0.000203143 14 1 -0.000455728 -0.000672944 0.000149928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191403 RMS 0.000501599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680394 RMS 0.000335465 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 3 4 5 DE= -5.09D-04 DEPred=-4.75D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.6969D+00 5.5383D-01 Trust test= 1.07D+00 RLast= 1.85D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01051 0.01706 0.01858 0.02111 0.02134 Eigenvalues --- 0.02175 0.02490 0.04587 0.04841 0.06580 Eigenvalues --- 0.06817 0.09964 0.10456 0.10533 0.12438 Eigenvalues --- 0.15461 0.15998 0.16000 0.16049 0.21694 Eigenvalues --- 0.21861 0.21967 0.33662 0.33701 0.33719 Eigenvalues --- 0.33725 0.35205 0.36801 0.37230 0.37244 Eigenvalues --- 0.37441 0.41743 0.44570 0.46357 0.49328 Eigenvalues --- 0.69580 RFO step: Lambda=-8.19166424D-05 EMin= 1.05100407D-02 Quartic linear search produced a step of 0.12195. Iteration 1 RMS(Cart)= 0.00912943 RMS(Int)= 0.00005082 Iteration 2 RMS(Cart)= 0.00006058 RMS(Int)= 0.00001149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76457 -0.00050 -0.00098 -0.00044 -0.00142 2.76314 R2 2.53420 0.00027 -0.00193 0.00203 0.00010 2.53430 R3 2.05536 0.00005 -0.00035 0.00036 0.00001 2.05537 R4 2.53394 0.00049 -0.00182 0.00261 0.00078 2.53472 R5 2.05471 0.00023 -0.00025 0.00096 0.00071 2.05542 R6 2.83517 -0.00040 -0.00027 -0.00059 -0.00087 2.83430 R7 2.05652 0.00003 -0.00016 0.00037 0.00021 2.05673 R8 2.91805 -0.00168 0.00025 -0.00317 -0.00292 2.91512 R9 2.10182 -0.00003 -0.00002 0.00002 0.00000 2.10182 R10 2.09775 -0.00071 -0.00048 -0.00211 -0.00259 2.09517 R11 2.83578 -0.00063 -0.00006 -0.00128 -0.00134 2.83444 R12 2.10121 -0.00091 -0.00032 -0.00268 -0.00300 2.09821 R13 2.09936 -0.00017 -0.00035 -0.00046 -0.00081 2.09855 R14 2.05712 -0.00005 -0.00020 0.00012 -0.00008 2.05704 A1 2.11067 -0.00018 0.00016 -0.00053 -0.00042 2.11024 A2 2.04094 -0.00001 -0.00023 -0.00021 -0.00046 2.04048 A3 2.13142 0.00019 0.00021 0.00080 0.00099 2.13241 A4 2.11059 -0.00023 0.00055 -0.00076 -0.00024 2.11035 A5 2.04081 0.00001 -0.00061 -0.00019 -0.00080 2.04001 A6 2.13178 0.00022 0.00007 0.00094 0.00101 2.13279 A7 2.14684 0.00000 -0.00008 0.00020 0.00008 2.14692 A8 2.13061 -0.00013 0.00075 -0.00105 -0.00029 2.13032 A9 2.00567 0.00012 -0.00067 0.00080 0.00014 2.00581 A10 2.01235 0.00006 -0.00016 -0.00042 -0.00062 2.01173 A11 1.87606 0.00047 -0.00098 0.00633 0.00536 1.88142 A12 1.91221 -0.00023 0.00131 -0.00381 -0.00249 1.90972 A13 1.90739 -0.00040 0.00050 -0.00225 -0.00175 1.90564 A14 1.90748 -0.00005 -0.00101 -0.00165 -0.00266 1.90481 A15 1.84039 0.00017 0.00040 0.00218 0.00258 1.84297 A16 2.01068 0.00036 -0.00033 0.00076 0.00040 2.01108 A17 1.90107 -0.00028 -0.00059 -0.00134 -0.00193 1.89914 A18 1.91513 -0.00031 0.00009 -0.00296 -0.00287 1.91226 A19 1.89956 0.00004 0.00123 0.00094 0.00218 1.90174 A20 1.89095 -0.00007 -0.00086 -0.00025 -0.00111 1.88984 A21 1.83864 0.00028 0.00056 0.00314 0.00369 1.84234 A22 2.14979 -0.00005 -0.00005 -0.00074 -0.00081 2.14898 A23 2.12926 -0.00009 0.00071 -0.00050 0.00022 2.12948 A24 2.00405 0.00013 -0.00068 0.00119 0.00052 2.00457 D1 0.07592 -0.00002 0.00335 0.00521 0.00855 0.08448 D2 -3.06347 0.00011 0.00583 0.00848 0.01430 -3.04917 D3 -3.08416 0.00009 0.00765 0.00891 0.01655 -3.06761 D4 0.05963 0.00023 0.01013 0.01218 0.02229 0.08192 D5 -0.01714 0.00018 -0.00050 0.00693 0.00642 -0.01071 D6 3.11061 0.00005 -0.00133 0.00207 0.00074 3.11135 D7 -3.13927 0.00006 -0.00502 0.00304 -0.00198 -3.14125 D8 -0.01152 -0.00007 -0.00585 -0.00181 -0.00766 -0.01919 D9 0.04333 -0.00010 -0.00447 -0.00966 -0.01414 0.02918 D10 -3.11125 -0.00026 -0.00460 -0.01569 -0.02029 -3.13154 D11 -3.10058 -0.00025 -0.00708 -0.01311 -0.02020 -3.12078 D12 0.02803 -0.00041 -0.00720 -0.01914 -0.02635 0.00168 D13 -0.20133 -0.00002 0.00282 0.00218 0.00500 -0.19633 D14 1.93039 -0.00014 0.00261 0.00377 0.00639 1.93677 D15 -2.36138 0.00019 0.00323 0.00777 0.01100 -2.35038 D16 2.95240 0.00013 0.00293 0.00782 0.01075 2.96314 D17 -1.19908 0.00001 0.00272 0.00942 0.01213 -1.18694 D18 0.79234 0.00035 0.00334 0.01341 0.01675 0.80909 D19 0.23887 0.00023 -0.00009 0.00896 0.00887 0.24774 D20 2.37842 0.00031 0.00084 0.00968 0.01051 2.38894 D21 -1.90033 0.00031 0.00123 0.01107 0.01230 -1.88804 D22 -1.87595 -0.00012 0.00093 0.00270 0.00363 -1.87232 D23 0.26360 -0.00004 0.00185 0.00342 0.00528 0.26888 D24 2.26803 -0.00004 0.00224 0.00481 0.00706 2.27509 D25 2.40142 -0.00008 0.00073 0.00224 0.00297 2.40439 D26 -1.74222 0.00000 0.00165 0.00297 0.00461 -1.73761 D27 0.26221 0.00000 0.00204 0.00436 0.00640 0.26861 D28 -0.14354 -0.00032 -0.00097 -0.01372 -0.01469 -0.15824 D29 3.01099 -0.00019 -0.00020 -0.00918 -0.00938 3.00161 D30 -2.28390 -0.00022 -0.00092 -0.01323 -0.01414 -2.29804 D31 0.87063 -0.00010 -0.00015 -0.00868 -0.00883 0.86180 D32 2.00854 -0.00053 -0.00177 -0.01727 -0.01903 1.98951 D33 -1.12011 -0.00040 -0.00100 -0.01272 -0.01372 -1.13383 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.048082 0.001800 NO RMS Displacement 0.009132 0.001200 NO Predicted change in Energy=-4.768611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455865 -0.314046 0.057358 2 6 0 0.005840 -0.309734 0.019885 3 6 0 0.692415 0.842279 0.044602 4 6 0 0.032055 2.184973 0.147752 5 6 0 -1.498175 2.182789 -0.047325 6 6 0 -2.149299 0.833256 0.020246 7 1 0 -1.944194 -1.284699 0.105967 8 1 0 0.499258 -1.277440 -0.036144 9 1 0 1.779889 0.867562 0.008251 10 1 0 0.272299 2.605975 1.148804 11 1 0 -1.957573 2.843725 0.717492 12 1 0 -3.237710 0.849847 0.019250 13 1 0 -1.748826 2.641806 -1.026966 14 1 0 0.490941 2.878734 -0.585303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462191 0.000000 3 C 2.439745 1.341316 0.000000 4 C 2.909841 2.498119 1.499847 0.000000 5 C 2.499387 2.911915 2.569845 1.542617 0.000000 6 C 1.341093 2.439476 2.841832 2.569378 1.499923 7 H 1.087656 2.181880 3.388142 3.993236 3.499415 8 H 2.181599 1.087684 2.130032 3.498628 3.995379 9 H 3.445099 2.129181 1.088375 2.193161 3.532508 10 H 3.564313 3.137964 2.122824 1.112234 2.178163 11 H 3.264813 3.779675 3.388362 2.171906 1.110327 12 H 2.128631 3.444595 3.930213 3.534181 2.192521 13 H 3.162064 3.589754 3.216553 2.181787 1.110503 14 H 3.794326 3.281448 2.141150 1.108715 2.174935 6 7 8 9 10 6 C 0.000000 7 H 2.129589 0.000000 8 H 3.387191 2.447592 0.000000 9 H 3.929355 4.302391 2.498604 0.000000 10 H 3.206292 4.597575 4.066512 2.568223 0.000000 11 H 2.136562 4.173491 4.856746 4.286824 2.283612 12 H 1.088538 2.497396 4.300389 5.017642 4.084120 13 H 2.127883 4.091351 4.625591 4.083067 2.969883 14 H 3.394339 4.872567 4.192305 2.461403 1.768991 11 12 13 14 11 H 0.000000 12 H 2.470191 0.000000 13 H 1.768468 2.553911 0.000000 14 H 2.773755 4.287738 2.295159 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 -1.274503 0.740859 0.041172 2 6 0 -1.287490 -0.719445 -0.031950 3 6 0 -0.143474 -1.419698 -0.030407 4 6 0 1.207381 -0.777632 0.081321 5 6 0 1.222068 0.756833 -0.076376 6 6 0 -0.119379 1.421676 0.014578 7 1 0 -2.239105 1.239049 0.107088 8 1 0 -2.261185 -1.200120 -0.094593 9 1 0 -0.131108 -2.506178 -0.093401 10 1 0 1.630838 -1.047127 1.073854 11 1 0 1.892373 1.189722 0.695716 12 1 0 -0.090061 2.509521 0.040026 13 1 0 1.678792 1.026028 -1.052159 14 1 0 1.891835 -1.226456 -0.666563 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0744663 4.9763719 2.6014503 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 132.6800902362 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000242 -0.000433 -0.005032 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.315166707308E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0016 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 -0.000066745 -0.000259129 -0.000463238 2 6 0.000247993 -0.000074924 0.000102754 3 6 0.000006674 0.000300289 -0.000434587 4 6 -0.000243358 -0.000041195 0.000723876 5 6 0.000116040 0.000043888 0.000402956 6 6 -0.000236871 0.000526684 0.000066245 7 1 -0.000038808 -0.000053841 -0.000036864 8 1 0.000059478 -0.000010516 -0.000017229 9 1 -0.000011880 -0.000137172 0.000111501 10 1 -0.000036939 -0.000020246 -0.000082122 11 1 -0.000171826 0.000033226 -0.000311722 12 1 0.000015885 -0.000102100 0.000517941 13 1 0.000218331 -0.000201559 -0.000418292 14 1 0.000142026 -0.000003404 -0.000161220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723876 RMS 0.000244429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329685 RMS 0.000120383 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 3 4 5 6 DE= -6.38D-05 DEPred=-4.77D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 1.6969D+00 2.1943D-01 Trust test= 1.34D+00 RLast= 7.31D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00726 0.01661 0.01778 0.02109 0.02135 Eigenvalues --- 0.02331 0.02425 0.04479 0.04791 0.06587 Eigenvalues --- 0.06819 0.09785 0.10447 0.10814 0.12407 Eigenvalues --- 0.15457 0.15996 0.15998 0.16025 0.21689 Eigenvalues --- 0.21844 0.21972 0.33698 0.33708 0.33723 Eigenvalues --- 0.33757 0.35424 0.37033 0.37230 0.37416 Eigenvalues --- 0.37883 0.41917 0.44773 0.46361 0.50771 Eigenvalues --- 0.71390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.72909546D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53918 -0.53918 Iteration 1 RMS(Cart)= 0.00864616 RMS(Int)= 0.00004198 Iteration 2 RMS(Cart)= 0.00005056 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76314 0.00023 -0.00077 0.00113 0.00037 2.76351 R2 2.53430 0.00033 0.00006 0.00028 0.00033 2.53463 R3 2.05537 0.00006 0.00000 0.00014 0.00014 2.05552 R4 2.53472 0.00003 0.00042 -0.00079 -0.00036 2.53436 R5 2.05542 0.00004 0.00038 -0.00007 0.00031 2.05574 R6 2.83430 -0.00002 -0.00047 -0.00019 -0.00066 2.83364 R7 2.05673 -0.00002 0.00012 -0.00016 -0.00004 2.05669 R8 2.91512 -0.00005 -0.00158 0.00048 -0.00110 2.91402 R9 2.10182 -0.00009 0.00000 -0.00045 -0.00045 2.10137 R10 2.09517 0.00016 -0.00139 0.00085 -0.00054 2.09463 R11 2.83444 -0.00005 -0.00072 -0.00004 -0.00076 2.83368 R12 2.09821 -0.00012 -0.00162 -0.00008 -0.00169 2.09652 R13 2.09855 0.00024 -0.00044 0.00081 0.00037 2.09892 R14 2.05704 -0.00002 -0.00004 -0.00011 -0.00015 2.05689 A1 2.11024 -0.00005 -0.00023 -0.00013 -0.00041 2.10984 A2 2.04048 0.00004 -0.00025 0.00026 0.00001 2.04049 A3 2.13241 0.00001 0.00053 -0.00008 0.00045 2.13286 A4 2.11035 -0.00006 -0.00013 0.00000 -0.00015 2.11020 A5 2.04001 0.00008 -0.00043 0.00052 0.00010 2.04011 A6 2.13279 -0.00002 0.00054 -0.00049 0.00007 2.13286 A7 2.14692 0.00006 0.00004 0.00018 0.00019 2.14711 A8 2.13032 -0.00016 -0.00016 -0.00078 -0.00092 2.12939 A9 2.00581 0.00010 0.00007 0.00060 0.00068 2.00649 A10 2.01173 0.00002 -0.00033 -0.00027 -0.00064 2.01109 A11 1.88142 0.00012 0.00289 0.00102 0.00392 1.88534 A12 1.90972 -0.00020 -0.00134 -0.00244 -0.00379 1.90593 A13 1.90564 -0.00003 -0.00094 0.00142 0.00049 1.90612 A14 1.90481 0.00008 -0.00144 0.00015 -0.00128 1.90353 A15 1.84297 0.00002 0.00139 0.00018 0.00157 1.84455 A16 2.01108 0.00006 0.00022 -0.00038 -0.00021 2.01087 A17 1.89914 0.00006 -0.00104 0.00170 0.00067 1.89981 A18 1.91226 -0.00007 -0.00155 -0.00053 -0.00207 1.91019 A19 1.90174 -0.00006 0.00118 -0.00009 0.00110 1.90284 A20 1.88984 -0.00005 -0.00060 -0.00110 -0.00168 1.88816 A21 1.84234 0.00005 0.00199 0.00047 0.00246 1.84480 A22 2.14898 -0.00006 -0.00044 -0.00050 -0.00098 2.14801 A23 2.12948 -0.00010 0.00012 -0.00039 -0.00026 2.12922 A24 2.00457 0.00016 0.00028 0.00092 0.00121 2.00579 D1 0.08448 -0.00002 0.00461 0.00018 0.00478 0.08926 D2 -3.04917 -0.00004 0.00771 -0.00436 0.00334 -3.04583 D3 -3.06761 0.00004 0.00892 0.00598 0.01489 -3.05272 D4 0.08192 0.00002 0.01202 0.00144 0.01346 0.09538 D5 -0.01071 0.00014 0.00346 0.00769 0.01115 0.00044 D6 3.11135 0.00013 0.00040 0.00935 0.00975 3.12110 D7 -3.14125 0.00007 -0.00107 0.00157 0.00049 -3.14075 D8 -0.01919 0.00006 -0.00413 0.00323 -0.00091 -0.02009 D9 0.02918 -0.00003 -0.00762 -0.00428 -0.01191 0.01728 D10 -3.13154 -0.00007 -0.01094 -0.00419 -0.01512 3.13652 D11 -3.12078 0.00000 -0.01089 0.00051 -0.01039 -3.13117 D12 0.00168 -0.00004 -0.01421 0.00060 -0.01361 -0.01193 D13 -0.19633 -0.00004 0.00270 0.00073 0.00343 -0.19289 D14 1.93677 0.00002 0.00344 0.00317 0.00661 1.94339 D15 -2.35038 0.00000 0.00593 0.00267 0.00861 -2.34177 D16 2.96314 0.00000 0.00579 0.00066 0.00646 2.96960 D17 -1.18694 0.00006 0.00654 0.00310 0.00964 -1.17730 D18 0.80909 0.00004 0.00903 0.00260 0.01163 0.82072 D19 0.24774 0.00015 0.00478 0.00623 0.01101 0.25876 D20 2.38894 0.00017 0.00567 0.00716 0.01282 2.40176 D21 -1.88804 0.00023 0.00663 0.00837 0.01500 -1.87304 D22 -1.87232 0.00000 0.00196 0.00400 0.00596 -1.86636 D23 0.26888 0.00002 0.00284 0.00492 0.00777 0.27664 D24 2.27509 0.00008 0.00381 0.00613 0.00995 2.28504 D25 2.40439 -0.00004 0.00160 0.00292 0.00452 2.40891 D26 -1.73761 -0.00003 0.00249 0.00385 0.00633 -1.73128 D27 0.26861 0.00003 0.00345 0.00506 0.00851 0.27712 D28 -0.15824 -0.00020 -0.00792 -0.01064 -0.01856 -0.17680 D29 3.00161 -0.00019 -0.00506 -0.01218 -0.01724 2.98437 D30 -2.29804 -0.00028 -0.00762 -0.01252 -0.02014 -2.31818 D31 0.86180 -0.00028 -0.00476 -0.01406 -0.01882 0.84298 D32 1.98951 -0.00028 -0.01026 -0.01246 -0.02272 1.96679 D33 -1.13383 -0.00028 -0.00740 -0.01399 -0.02140 -1.15523 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.035161 0.001800 NO RMS Displacement 0.008648 0.001200 NO Predicted change in Energy=-2.374658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456094 -0.313653 0.054325 2 6 0 0.005672 -0.308720 0.012071 3 6 0 0.691916 0.843008 0.046792 4 6 0 0.031216 2.185028 0.151453 5 6 0 -1.497654 2.182359 -0.049578 6 6 0 -2.149563 0.834089 0.026196 7 1 0 -1.943775 -1.284415 0.108643 8 1 0 0.499224 -1.275875 -0.054504 9 1 0 1.779691 0.867325 0.021013 10 1 0 0.267965 2.607936 1.152269 11 1 0 -1.959731 2.850460 0.706045 12 1 0 -3.237829 0.850806 0.037857 13 1 0 -1.741662 2.630377 -1.036184 14 1 0 0.491681 2.876303 -0.582527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462385 0.000000 3 C 2.439645 1.341124 0.000000 4 C 2.909456 2.497771 1.499498 0.000000 5 C 2.498519 2.910200 2.568534 1.542033 0.000000 6 C 1.341269 2.439518 2.841568 2.568370 1.499519 7 H 1.087732 2.182121 3.387716 3.992425 3.498939 8 H 2.181967 1.087848 2.130037 3.498471 3.993360 9 H 3.444724 2.128451 1.088352 2.193289 3.532037 10 H 3.565606 3.142568 2.125273 1.111995 2.177835 11 H 3.269557 3.784816 3.390533 2.171231 1.109433 12 H 2.128572 3.444629 3.929763 3.532663 2.192917 13 H 3.152471 3.576354 3.207776 2.179889 1.110699 14 H 3.791467 3.276297 2.137855 1.108429 2.173257 6 7 8 9 10 6 C 0.000000 7 H 2.130071 0.000000 8 H 3.387408 2.448455 0.000000 9 H 3.929398 4.301379 2.497720 0.000000 10 H 3.202970 4.596884 4.073546 2.568031 0.000000 11 H 2.136348 4.177838 4.863285 4.287816 2.284855 12 H 1.088457 2.497750 4.300799 5.017575 4.076764 13 H 2.126426 4.083758 4.609129 4.077492 2.971267 14 H 3.393722 4.870393 4.185624 2.461548 1.769629 11 12 13 14 11 H 0.000000 12 H 2.465486 0.000000 13 H 1.769563 2.561045 0.000000 14 H 2.769568 4.289144 2.292183 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 -1.277860 0.734938 0.040184 2 6 0 -1.283443 -0.725429 -0.036403 3 6 0 -0.136307 -1.420120 -0.026522 4 6 0 1.211031 -0.771210 0.083448 5 6 0 1.217542 0.761949 -0.081619 6 6 0 -0.125546 1.421052 0.019646 7 1 0 -2.244765 1.227800 0.113285 8 1 0 -2.254486 -1.210687 -0.107216 9 1 0 -0.119774 -2.507127 -0.078008 10 1 0 1.639684 -1.034306 1.075200 11 1 0 1.894436 1.201568 0.679559 12 1 0 -0.101147 2.508604 0.056718 13 1 0 1.659927 1.026042 -1.065591 14 1 0 1.893615 -1.218975 -0.666352 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0757315 4.9788990 2.6032262 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 132.6979659625 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000281 -0.000429 -0.002387 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.314829262094E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0016 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 -0.000057845 -0.000147517 -0.000008239 2 6 -0.000001422 -0.000403327 -0.000141855 3 6 0.000268597 0.000117856 0.000028630 4 6 -0.000040465 -0.000001983 0.000655259 5 6 0.000000943 0.000022901 0.000075927 6 6 -0.000249068 -0.000055623 -0.000018306 7 1 -0.000022829 0.000009413 -0.000234975 8 1 0.000010565 0.000046885 0.000181657 9 1 0.000028573 -0.000038218 -0.000199375 10 1 0.000080729 -0.000156656 -0.000068196 11 1 -0.000337619 0.000320821 -0.000141935 12 1 0.000001941 -0.000059429 0.000408606 13 1 0.000036808 -0.000062253 -0.000360284 14 1 0.000281094 0.000407129 -0.000176913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655259 RMS 0.000206162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500277 RMS 0.000144651 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 3 4 5 6 7 DE= -3.37D-05 DEPred=-2.37D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.07D-02 DXNew= 1.6969D+00 2.1201D-01 Trust test= 1.42D+00 RLast= 7.07D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00444 0.01474 0.01787 0.02098 0.02124 Eigenvalues --- 0.02187 0.02561 0.04440 0.04844 0.06594 Eigenvalues --- 0.06924 0.09786 0.10439 0.11010 0.12688 Eigenvalues --- 0.15337 0.15996 0.16004 0.16054 0.21740 Eigenvalues --- 0.21833 0.21979 0.33700 0.33708 0.33723 Eigenvalues --- 0.33766 0.35629 0.37040 0.37231 0.37403 Eigenvalues --- 0.38454 0.42049 0.44882 0.46787 0.55089 Eigenvalues --- 0.72259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.58301682D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09065 -1.39593 0.30529 Iteration 1 RMS(Cart)= 0.01024418 RMS(Int)= 0.00006491 Iteration 2 RMS(Cart)= 0.00007526 RMS(Int)= 0.00001817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76351 0.00015 0.00084 -0.00089 -0.00005 2.76346 R2 2.53463 0.00018 0.00033 -0.00028 0.00004 2.53467 R3 2.05552 -0.00001 0.00015 -0.00026 -0.00011 2.05541 R4 2.53436 0.00035 -0.00063 0.00150 0.00088 2.53523 R5 2.05574 -0.00005 0.00012 -0.00009 0.00003 2.05577 R6 2.83364 0.00030 -0.00045 0.00065 0.00021 2.83385 R7 2.05669 0.00003 -0.00011 0.00024 0.00013 2.05681 R8 2.91402 0.00050 -0.00031 -0.00007 -0.00039 2.91363 R9 2.10137 -0.00010 -0.00049 -0.00041 -0.00090 2.10047 R10 2.09463 0.00049 0.00020 0.00087 0.00107 2.09570 R11 2.83368 0.00034 -0.00042 0.00051 0.00007 2.83375 R12 2.09652 0.00024 -0.00093 0.00013 -0.00080 2.09572 R13 2.09892 0.00029 0.00065 0.00042 0.00107 2.09998 R14 2.05689 0.00000 -0.00014 -0.00008 -0.00022 2.05667 A1 2.10984 0.00005 -0.00031 0.00004 -0.00033 2.10951 A2 2.04049 0.00000 0.00015 -0.00019 -0.00003 2.04046 A3 2.13286 -0.00005 0.00018 0.00015 0.00035 2.13321 A4 2.11020 -0.00002 -0.00009 -0.00026 -0.00038 2.10982 A5 2.04011 0.00004 0.00035 -0.00026 0.00009 2.04020 A6 2.13286 -0.00002 -0.00024 0.00053 0.00030 2.13316 A7 2.14711 0.00004 0.00019 0.00005 0.00022 2.14733 A8 2.12939 -0.00007 -0.00092 0.00002 -0.00089 2.12850 A9 2.00649 0.00003 0.00070 -0.00004 0.00067 2.00716 A10 2.01109 -0.00007 -0.00051 -0.00085 -0.00141 2.00968 A11 1.88534 -0.00003 0.00264 0.00083 0.00348 1.88882 A12 1.90593 -0.00002 -0.00337 0.00013 -0.00323 1.90270 A13 1.90612 0.00014 0.00106 0.00103 0.00210 1.90823 A14 1.90353 0.00005 -0.00059 -0.00083 -0.00141 1.90212 A15 1.84455 -0.00006 0.00093 -0.00024 0.00069 1.84524 A16 2.01087 -0.00005 -0.00036 -0.00041 -0.00085 2.01002 A17 1.89981 0.00015 0.00132 0.00103 0.00237 1.90218 A18 1.91019 0.00001 -0.00138 -0.00099 -0.00236 1.90783 A19 1.90284 -0.00004 0.00053 0.00106 0.00161 1.90445 A20 1.88816 0.00000 -0.00150 -0.00034 -0.00182 1.88633 A21 1.84480 -0.00007 0.00156 -0.00035 0.00120 1.84600 A22 2.14801 0.00004 -0.00082 0.00003 -0.00086 2.14715 A23 2.12922 -0.00010 -0.00035 -0.00034 -0.00065 2.12857 A24 2.00579 0.00006 0.00117 0.00029 0.00149 2.00728 D1 0.08926 0.00000 0.00260 0.00072 0.00332 0.09257 D2 -3.04583 -0.00005 -0.00072 0.00107 0.00035 -3.04548 D3 -3.05272 -0.00006 0.01119 -0.00346 0.00772 -3.04499 D4 0.09538 -0.00010 0.00787 -0.00311 0.00476 0.10014 D5 0.00044 0.00006 0.01020 0.00464 0.01483 0.01527 D6 3.12110 0.00008 0.01041 0.00332 0.01372 3.13482 D7 -3.14075 0.00012 0.00114 0.00905 0.01018 -3.13057 D8 -0.02009 0.00014 0.00135 0.00773 0.00908 -0.01102 D9 0.01728 0.00001 -0.00867 -0.00184 -0.01051 0.00677 D10 3.13652 0.00006 -0.01030 0.00027 -0.01003 3.12650 D11 -3.13117 0.00006 -0.00517 -0.00222 -0.00738 -3.13856 D12 -0.01193 0.00011 -0.00680 -0.00011 -0.00690 -0.01883 D13 -0.19289 -0.00006 0.00222 -0.00204 0.00019 -0.19271 D14 1.94339 0.00005 0.00526 -0.00065 0.00462 1.94800 D15 -2.34177 -0.00005 0.00603 -0.00043 0.00560 -2.33618 D16 2.96960 -0.00010 0.00376 -0.00401 -0.00024 2.96936 D17 -1.17730 0.00001 0.00681 -0.00262 0.00419 -1.17312 D18 0.82072 -0.00010 0.00757 -0.00240 0.00517 0.82589 D19 0.25876 0.00009 0.00930 0.00658 0.01588 0.27463 D20 2.40176 0.00012 0.01077 0.00848 0.01925 2.42100 D21 -1.87304 0.00012 0.01260 0.00809 0.02070 -1.85234 D22 -1.86636 0.00007 0.00539 0.00530 0.01069 -1.85566 D23 0.27664 0.00010 0.00686 0.00721 0.01407 0.29071 D24 2.28504 0.00011 0.00869 0.00681 0.01551 2.30055 D25 2.40891 0.00005 0.00403 0.00548 0.00950 2.41841 D26 -1.73128 0.00008 0.00550 0.00738 0.01288 -1.71840 D27 0.27712 0.00008 0.00733 0.00699 0.01432 0.29144 D28 -0.17680 -0.00011 -0.01576 -0.00830 -0.02406 -0.20086 D29 2.98437 -0.00013 -0.01594 -0.00706 -0.02300 2.96137 D30 -2.31818 -0.00023 -0.01765 -0.01019 -0.02784 -2.34602 D31 0.84298 -0.00025 -0.01783 -0.00895 -0.02678 0.81621 D32 1.96679 -0.00013 -0.01897 -0.01015 -0.02912 1.93767 D33 -1.15523 -0.00015 -0.01915 -0.00891 -0.02806 -1.18329 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.047191 0.001800 NO RMS Displacement 0.010249 0.001200 NO Predicted change in Energy=-1.728855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456387 -0.313427 0.052097 2 6 0 0.005196 -0.308131 0.004733 3 6 0 0.691463 0.843794 0.049078 4 6 0 0.030432 2.185523 0.156893 5 6 0 -1.497095 2.182040 -0.052578 6 6 0 -2.149604 0.834704 0.034551 7 1 0 -1.943665 -1.284378 0.105497 8 1 0 0.498613 -1.274715 -0.070798 9 1 0 1.779443 0.867281 0.028924 10 1 0 0.263611 2.608411 1.158026 11 1 0 -1.964610 2.860681 0.689565 12 1 0 -3.237451 0.851293 0.062829 13 1 0 -1.732449 2.615442 -1.048408 14 1 0 0.493557 2.876508 -0.576539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462360 0.000000 3 C 2.439760 1.341589 0.000000 4 C 2.909702 2.498419 1.499608 0.000000 5 C 2.497993 2.908799 2.567299 1.541826 0.000000 6 C 1.341292 2.439288 2.841119 2.567535 1.499558 7 H 1.087675 2.182034 3.387654 3.992482 3.498638 8 H 2.182018 1.087865 2.130644 3.499184 3.991533 9 H 3.444590 2.128410 1.088419 2.193895 3.531421 10 H 3.566316 3.146916 2.127604 1.111519 2.178861 11 H 3.277135 3.793480 3.395995 2.172503 1.109008 12 H 2.128116 3.444183 3.928945 3.531016 2.193866 13 H 3.140954 3.560308 3.196649 2.178378 1.111264 14 H 3.791194 3.273881 2.135999 1.108994 2.172445 6 7 8 9 10 6 C 0.000000 7 H 2.130247 0.000000 8 H 3.387300 2.448651 0.000000 9 H 3.929186 4.300817 2.497722 0.000000 10 H 3.198725 4.597139 4.079694 2.569855 0.000000 11 H 2.137252 4.186058 4.873101 4.292787 2.290865 12 H 1.088340 2.497357 4.300690 5.017033 4.067475 13 H 2.125522 4.072432 4.589846 4.068181 2.975341 14 H 3.395394 4.870134 4.181920 2.461114 1.770161 11 12 13 14 11 H 0.000000 12 H 2.459789 0.000000 13 H 1.770478 2.571401 0.000000 14 H 2.765114 4.293100 2.290397 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 -1.284960 0.722665 0.039274 2 6 0 -1.276130 -0.737483 -0.040632 3 6 0 -0.121961 -1.421171 -0.022628 4 6 0 1.218938 -0.758749 0.086966 5 6 0 1.209258 0.773037 -0.088439 6 6 0 -0.138949 1.419479 0.026119 7 1 0 -2.256676 1.205775 0.112823 8 1 0 -2.242049 -1.231945 -0.117827 9 1 0 -0.095699 -2.508360 -0.067198 10 1 0 1.652123 -1.012860 1.078557 11 1 0 1.893764 1.225949 0.657363 12 1 0 -0.125059 2.506474 0.078422 13 1 0 1.632365 1.031728 -1.082907 14 1 0 1.904061 -1.203432 -0.663189 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0768880 4.9785908 2.6045119 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 132.7028542356 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000378 -0.000478 -0.004880 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.314531168409E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0016 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 0.000010852 -0.000125446 0.000103232 2 6 0.000256620 0.000060792 -0.000228946 3 6 0.000083312 -0.000436690 0.000162506 4 6 0.000134032 -0.000045708 0.000236744 5 6 -0.000085382 -0.000021957 -0.000090361 6 6 -0.000291490 -0.000155747 -0.000028744 7 1 -0.000041627 0.000005327 -0.000118690 8 1 0.000028430 0.000099090 0.000277559 9 1 -0.000027656 0.000033002 -0.000314408 10 1 0.000077442 -0.000278257 0.000028067 11 1 -0.000230650 0.000399496 -0.000091172 12 1 -0.000029751 0.000035824 0.000170706 13 1 -0.000104498 -0.000062229 -0.000165928 14 1 0.000220367 0.000492504 0.000059434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492504 RMS 0.000185962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577511 RMS 0.000137271 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 4 5 6 7 8 DE= -2.98D-05 DEPred=-1.73D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 1.6969D+00 2.5909D-01 Trust test= 1.72D+00 RLast= 8.64D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00262 0.01282 0.01774 0.02009 0.02133 Eigenvalues --- 0.02295 0.02702 0.04559 0.05050 0.06595 Eigenvalues --- 0.06980 0.10129 0.10431 0.11094 0.12706 Eigenvalues --- 0.15424 0.15998 0.16005 0.16207 0.21691 Eigenvalues --- 0.21861 0.21974 0.33702 0.33711 0.33724 Eigenvalues --- 0.33791 0.35668 0.37017 0.37232 0.37360 Eigenvalues --- 0.37848 0.42279 0.44988 0.46962 0.55442 Eigenvalues --- 0.70047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.81032119D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68527 -0.31293 -0.75507 0.38273 Iteration 1 RMS(Cart)= 0.01045350 RMS(Int)= 0.00007047 Iteration 2 RMS(Cart)= 0.00007852 RMS(Int)= 0.00002285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76346 0.00022 0.00065 -0.00022 0.00044 2.76390 R2 2.53467 0.00022 0.00011 0.00051 0.00061 2.53529 R3 2.05541 0.00001 -0.00002 -0.00001 -0.00003 2.05538 R4 2.53523 -0.00019 0.00017 -0.00022 -0.00003 2.53521 R5 2.05577 -0.00009 -0.00014 -0.00009 -0.00023 2.05554 R6 2.83385 0.00026 0.00023 0.00029 0.00053 2.83438 R7 2.05681 -0.00002 -0.00001 -0.00002 -0.00003 2.05679 R8 2.91363 0.00058 0.00044 -0.00021 0.00022 2.91385 R9 2.10047 -0.00006 -0.00079 -0.00021 -0.00099 2.09948 R10 2.09570 0.00036 0.00152 0.00001 0.00153 2.09723 R11 2.83375 0.00030 0.00028 0.00019 0.00044 2.83419 R12 2.09572 0.00028 -0.00003 -0.00024 -0.00027 2.09545 R13 2.09998 0.00015 0.00118 -0.00006 0.00112 2.10111 R14 2.05667 0.00003 -0.00018 0.00008 -0.00010 2.05657 A1 2.10951 0.00007 -0.00021 0.00005 -0.00021 2.10930 A2 2.04046 0.00001 0.00016 -0.00011 0.00008 2.04054 A3 2.13321 -0.00007 0.00003 0.00006 0.00011 2.13333 A4 2.10982 0.00005 -0.00023 -0.00014 -0.00039 2.10944 A5 2.04020 0.00005 0.00040 0.00013 0.00052 2.04072 A6 2.13316 -0.00010 -0.00016 0.00003 -0.00014 2.13302 A7 2.14733 0.00004 0.00019 -0.00021 -0.00003 2.14730 A8 2.12850 -0.00001 -0.00084 0.00035 -0.00048 2.12802 A9 2.00716 -0.00004 0.00066 -0.00016 0.00051 2.00767 A10 2.00968 -0.00001 -0.00097 -0.00049 -0.00152 2.00816 A11 1.88882 -0.00014 0.00179 0.00000 0.00180 1.89062 A12 1.90270 0.00007 -0.00267 0.00119 -0.00146 1.90125 A13 1.90823 0.00015 0.00229 0.00017 0.00248 1.91071 A14 1.90212 0.00000 -0.00043 -0.00061 -0.00102 1.90109 A15 1.84524 -0.00008 0.00007 -0.00024 -0.00018 1.84506 A16 2.01002 -0.00013 -0.00081 -0.00055 -0.00147 2.00854 A17 1.90218 0.00011 0.00261 -0.00013 0.00252 1.90470 A18 1.90783 0.00010 -0.00129 -0.00009 -0.00136 1.90647 A19 1.90445 0.00003 0.00068 0.00154 0.00226 1.90671 A20 1.88633 0.00001 -0.00145 -0.00037 -0.00180 1.88453 A21 1.84600 -0.00012 0.00032 -0.00039 -0.00008 1.84592 A22 2.14715 -0.00004 -0.00064 -0.00054 -0.00127 2.14587 A23 2.12857 0.00005 -0.00062 0.00068 0.00010 2.12867 A24 2.00728 -0.00001 0.00128 -0.00014 0.00118 2.00846 D1 0.09257 0.00002 0.00078 0.00304 0.00381 0.09639 D2 -3.04548 -0.00007 -0.00399 0.00056 -0.00343 -3.04891 D3 -3.04499 -0.00001 0.00451 0.00258 0.00709 -3.03790 D4 0.10014 -0.00010 -0.00026 0.00010 -0.00015 0.09999 D5 0.01527 -0.00001 0.01186 0.00067 0.01253 0.02780 D6 3.13482 0.00004 0.01275 0.00014 0.01289 -3.13547 D7 -3.13057 0.00003 0.00792 0.00115 0.00907 -3.12150 D8 -0.01102 0.00007 0.00882 0.00062 0.00944 -0.00158 D9 0.00677 0.00004 -0.00622 -0.00067 -0.00689 -0.00012 D10 3.12650 0.00008 -0.00474 -0.00209 -0.00683 3.11967 D11 -3.13856 0.00014 -0.00120 0.00194 0.00074 -3.13781 D12 -0.01883 0.00017 0.00028 0.00053 0.00081 -0.01802 D13 -0.19271 -0.00008 -0.00051 -0.00484 -0.00534 -0.19805 D14 1.94800 -0.00001 0.00318 -0.00495 -0.00177 1.94623 D15 -2.33618 -0.00013 0.00283 -0.00462 -0.00179 -2.33796 D16 2.96936 -0.00012 -0.00188 -0.00352 -0.00539 2.96397 D17 -1.17312 -0.00004 0.00181 -0.00363 -0.00182 -1.17494 D18 0.82589 -0.00017 0.00146 -0.00330 -0.00184 0.82405 D19 0.27463 0.00006 0.01158 0.00779 0.01937 0.29400 D20 2.42100 0.00009 0.01394 0.00933 0.02326 2.44427 D21 -1.85234 0.00006 0.01506 0.00874 0.02381 -1.82853 D22 -1.85566 0.00014 0.00816 0.00801 0.01616 -1.83950 D23 0.29071 0.00017 0.01051 0.00954 0.02005 0.31076 D24 2.30055 0.00014 0.01163 0.00895 0.02060 2.32115 D25 2.41841 0.00015 0.00706 0.00854 0.01559 2.43400 D26 -1.71840 0.00018 0.00941 0.01008 0.01948 -1.69892 D27 0.29144 0.00015 0.01054 0.00949 0.02003 0.31146 D28 -0.20086 -0.00001 -0.01777 -0.00611 -0.02388 -0.22473 D29 2.96137 -0.00006 -0.01859 -0.00562 -0.02421 2.93716 D30 -2.34602 -0.00008 -0.02116 -0.00675 -0.02790 -2.37392 D31 0.81621 -0.00013 -0.02198 -0.00627 -0.02824 0.78797 D32 1.93767 0.00004 -0.02113 -0.00689 -0.02802 1.90965 D33 -1.18329 -0.00001 -0.02195 -0.00640 -0.02835 -1.21164 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.046026 0.001800 NO RMS Displacement 0.010460 0.001200 NO Predicted change in Energy=-1.439637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456581 -0.313154 0.050698 2 6 0 0.005012 -0.307438 -0.003069 3 6 0 0.691067 0.844287 0.048666 4 6 0 0.029552 2.185563 0.162870 5 6 0 -1.496682 2.181839 -0.056626 6 6 0 -2.149907 0.835395 0.042159 7 1 0 -1.943481 -1.284261 0.104361 8 1 0 0.498760 -1.273408 -0.082469 9 1 0 1.779069 0.867485 0.030223 10 1 0 0.258419 2.603593 1.166454 11 1 0 -1.970125 2.872037 0.670740 12 1 0 -3.237131 0.852393 0.087185 13 1 0 -1.723204 2.600220 -1.061549 14 1 0 0.496287 2.880478 -0.565771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462593 0.000000 3 C 2.439686 1.341573 0.000000 4 C 2.909426 2.498638 1.499889 0.000000 5 C 2.497621 2.907654 2.566394 1.541941 0.000000 6 C 1.341617 2.439628 2.840995 2.566625 1.499791 7 H 1.087659 2.182281 3.387428 3.991988 3.498485 8 H 2.182471 1.087745 2.130449 3.499261 3.990136 9 H 3.444381 2.128104 1.088405 2.194479 3.530668 10 H 3.562801 3.147396 2.128800 1.110994 2.180409 11 H 3.285364 3.803189 3.403041 2.174370 1.108866 12 H 2.128424 3.444539 3.928396 3.529064 2.194828 13 H 3.129844 3.544233 3.185056 2.177911 1.111857 14 H 3.793812 3.274262 2.135777 1.109805 2.172384 6 7 8 9 10 6 C 0.000000 7 H 2.130592 0.000000 8 H 3.387922 2.449400 0.000000 9 H 3.929125 4.300336 2.497061 0.000000 10 H 3.192272 4.592583 4.080283 2.572444 0.000000 11 H 2.139006 4.194795 4.883383 4.299413 2.298740 12 H 1.088289 2.497822 4.301708 5.016546 4.055909 13 H 2.124819 4.061658 4.571730 4.057124 2.981751 14 H 3.399160 4.873048 4.181908 2.460260 1.770268 11 12 13 14 11 H 0.000000 12 H 2.454547 0.000000 13 H 1.770785 2.581950 0.000000 14 H 2.759026 4.298592 2.291393 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 -1.286121 0.720528 0.038983 2 6 0 -1.274529 -0.739601 -0.045091 3 6 0 -0.119253 -1.421185 -0.020627 4 6 0 1.220290 -0.755904 0.092036 5 6 0 1.207279 0.774503 -0.095762 6 6 0 -0.140835 1.419245 0.031781 7 1 0 -2.258704 1.201670 0.113719 8 1 0 -2.239142 -1.236115 -0.123740 9 1 0 -0.091437 -2.508453 -0.061852 10 1 0 1.650775 -1.003489 1.085863 11 1 0 1.903637 1.236048 0.633379 12 1 0 -0.128152 2.505376 0.099108 13 1 0 1.613137 1.023682 -1.100458 14 1 0 1.908897 -1.204239 -0.653942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0766238 4.9784521 2.6057476 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 132.7028894547 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000433 -0.000346 -0.000870 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.314282917811E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0016 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 -0.000049777 0.000170337 0.000114804 2 6 0.000039579 0.000083914 0.000031915 3 6 0.000084772 -0.000307741 0.000159812 4 6 0.000192936 0.000012736 -0.000336320 5 6 -0.000057922 -0.000078916 -0.000220421 6 6 -0.000054319 -0.000373882 0.000103877 7 1 -0.000026317 0.000032606 -0.000005178 8 1 0.000003076 0.000050142 0.000125841 9 1 -0.000030302 0.000096897 -0.000352524 10 1 -0.000003339 -0.000332909 0.000185210 11 1 -0.000033327 0.000319009 -0.000081219 12 1 0.000007935 0.000057328 -0.000089883 13 1 -0.000133465 -0.000102679 0.000024020 14 1 0.000060470 0.000373159 0.000340066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373882 RMS 0.000172666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299566 RMS 0.000101603 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 4 5 6 7 8 9 DE= -2.48D-05 DEPred=-1.44D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 1.6969D+00 2.7976D-01 Trust test= 1.72D+00 RLast= 9.33D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.01112 0.01809 0.01934 0.02134 Eigenvalues --- 0.02392 0.02928 0.04696 0.05311 0.06596 Eigenvalues --- 0.06874 0.10411 0.10514 0.10848 0.12509 Eigenvalues --- 0.15526 0.15999 0.16021 0.16202 0.21627 Eigenvalues --- 0.21850 0.21996 0.33702 0.33713 0.33725 Eigenvalues --- 0.33766 0.35689 0.37175 0.37234 0.37467 Eigenvalues --- 0.37498 0.42307 0.44675 0.47250 0.51666 Eigenvalues --- 0.75512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.38246435D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77996 -0.51022 -0.44563 0.13660 0.03929 Iteration 1 RMS(Cart)= 0.01423478 RMS(Int)= 0.00012287 Iteration 2 RMS(Cart)= 0.00013834 RMS(Int)= 0.00004102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76390 0.00007 0.00032 0.00034 0.00070 2.76460 R2 2.53529 -0.00018 0.00043 -0.00007 0.00036 2.53564 R3 2.05538 -0.00002 -0.00008 0.00003 -0.00005 2.05533 R4 2.53521 -0.00011 0.00025 0.00018 0.00047 2.53568 R5 2.05554 -0.00005 -0.00025 0.00004 -0.00021 2.05533 R6 2.83438 0.00008 0.00062 -0.00001 0.00062 2.83500 R7 2.05679 -0.00002 0.00001 -0.00005 -0.00004 2.05675 R8 2.91385 0.00030 0.00037 -0.00010 0.00024 2.91409 R9 2.09948 0.00004 -0.00094 -0.00003 -0.00097 2.09850 R10 2.09723 0.00004 0.00168 -0.00016 0.00152 2.09874 R11 2.83419 0.00014 0.00055 0.00002 0.00053 2.83473 R12 2.09545 0.00016 -0.00001 -0.00031 -0.00032 2.09513 R13 2.10111 -0.00003 0.00113 0.00008 0.00121 2.10231 R14 2.05657 -0.00001 -0.00010 -0.00012 -0.00023 2.05634 A1 2.10930 0.00007 -0.00016 -0.00006 -0.00028 2.10902 A2 2.04054 0.00001 0.00007 0.00018 0.00029 2.04083 A3 2.13333 -0.00007 0.00007 -0.00013 -0.00002 2.13330 A4 2.10944 0.00006 -0.00037 -0.00011 -0.00051 2.10892 A5 2.04072 0.00000 0.00045 0.00015 0.00059 2.04132 A6 2.13302 -0.00006 -0.00008 -0.00004 -0.00012 2.13290 A7 2.14730 -0.00004 0.00000 -0.00058 -0.00063 2.14668 A8 2.12802 0.00010 -0.00044 0.00045 0.00004 2.12806 A9 2.00767 -0.00005 0.00045 0.00011 0.00059 2.00826 A10 2.00816 -0.00002 -0.00143 -0.00083 -0.00239 2.00577 A11 1.89062 -0.00015 0.00145 -0.00025 0.00124 1.89186 A12 1.90125 0.00015 -0.00124 0.00091 -0.00029 1.90095 A13 1.91071 0.00010 0.00248 0.00037 0.00289 1.91359 A14 1.90109 -0.00003 -0.00085 -0.00004 -0.00085 1.90024 A15 1.84506 -0.00005 -0.00033 -0.00010 -0.00045 1.84461 A16 2.00854 -0.00007 -0.00136 -0.00063 -0.00217 2.00637 A17 1.90470 0.00001 0.00256 0.00008 0.00270 1.90739 A18 1.90647 0.00010 -0.00122 0.00016 -0.00103 1.90545 A19 1.90671 0.00004 0.00192 0.00113 0.00311 1.90982 A20 1.88453 0.00000 -0.00156 -0.00048 -0.00199 1.88254 A21 1.84592 -0.00009 -0.00032 -0.00025 -0.00058 1.84534 A22 2.14587 -0.00001 -0.00102 -0.00075 -0.00191 2.14397 A23 2.12867 0.00007 -0.00006 0.00042 0.00043 2.12910 A24 2.00846 -0.00006 0.00109 0.00031 0.00147 2.00992 D1 0.09639 0.00003 0.00269 0.00340 0.00609 0.10247 D2 -3.04891 0.00001 -0.00373 0.00327 -0.00046 -3.04937 D3 -3.03790 -0.00001 0.00435 0.00366 0.00800 -3.02990 D4 0.09999 -0.00003 -0.00208 0.00353 0.00145 0.10144 D5 0.02780 -0.00006 0.01156 0.00123 0.01279 0.04058 D6 -3.13547 -0.00004 0.01201 0.00022 0.01224 -3.12323 D7 -3.12150 -0.00002 0.00981 0.00096 0.01077 -3.11073 D8 -0.00158 0.00000 0.01027 -0.00005 0.01022 0.00864 D9 -0.00012 0.00007 -0.00556 0.00036 -0.00520 -0.00532 D10 3.11967 0.00009 -0.00457 -0.00067 -0.00524 3.11443 D11 -3.13781 0.00009 0.00121 0.00049 0.00170 -3.13611 D12 -0.01802 0.00011 0.00220 -0.00053 0.00166 -0.01636 D13 -0.19805 -0.00010 -0.00491 -0.00787 -0.01277 -0.21082 D14 1.94623 -0.00010 -0.00155 -0.00816 -0.00972 1.93651 D15 -2.33796 -0.00017 -0.00183 -0.00793 -0.00975 -2.34771 D16 2.96397 -0.00013 -0.00583 -0.00691 -0.01273 2.95123 D17 -1.17494 -0.00013 -0.00246 -0.00720 -0.00968 -1.18462 D18 0.82405 -0.00019 -0.00274 -0.00698 -0.00971 0.81434 D19 0.29400 0.00005 0.01711 0.01149 0.02858 0.32259 D20 2.44427 0.00007 0.02067 0.01259 0.03324 2.47751 D21 -1.82853 0.00002 0.02103 0.01243 0.03346 -1.79507 D22 -1.83950 0.00019 0.01430 0.01212 0.02643 -1.81307 D23 0.31076 0.00020 0.01786 0.01322 0.03108 0.34185 D24 2.32115 0.00015 0.01822 0.01306 0.03131 2.35246 D25 2.43400 0.00021 0.01381 0.01206 0.02586 2.45986 D26 -1.69892 0.00023 0.01737 0.01317 0.03052 -1.66840 D27 0.31146 0.00018 0.01773 0.01300 0.03074 0.34221 D28 -0.22473 0.00003 -0.02127 -0.00874 -0.03001 -0.25474 D29 2.93716 0.00001 -0.02168 -0.00780 -0.02948 2.90768 D30 -2.37392 0.00003 -0.02518 -0.00929 -0.03444 -2.40837 D31 0.78797 0.00001 -0.02559 -0.00834 -0.03392 0.75405 D32 1.90965 0.00011 -0.02497 -0.00933 -0.03430 1.87535 D33 -1.21164 0.00009 -0.02538 -0.00838 -0.03378 -1.24542 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.053279 0.001800 NO RMS Displacement 0.014248 0.001200 NO Predicted change in Energy=-1.784536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456904 -0.312537 0.051619 2 6 0 0.004663 -0.306456 -0.011985 3 6 0 0.690782 0.845213 0.046190 4 6 0 0.028333 2.185431 0.171206 5 6 0 -1.495845 2.181275 -0.062973 6 6 0 -2.150157 0.836307 0.051730 7 1 0 -1.943527 -1.283658 0.107038 8 1 0 0.498502 -1.271721 -0.097621 9 1 0 1.778714 0.868762 0.025489 10 1 0 0.249846 2.593085 1.180125 11 1 0 -1.976885 2.886835 0.644126 12 1 0 -3.236315 0.854152 0.115379 13 1 0 -1.710455 2.579581 -1.079311 14 1 0 0.500303 2.888760 -0.547140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462963 0.000000 3 C 2.439871 1.341822 0.000000 4 C 2.908621 2.498724 1.500217 0.000000 5 C 2.496747 2.905672 2.564823 1.542068 0.000000 6 C 1.341805 2.439921 2.840958 2.565195 1.500074 7 H 1.087634 2.182781 3.387532 3.990855 3.497868 8 H 2.183099 1.087634 2.130507 3.499318 3.987706 9 H 3.444615 2.128333 1.088384 2.195150 3.528916 10 H 3.553754 3.144611 2.129622 1.110481 2.182273 11 H 3.295061 3.814986 3.412066 2.176355 1.108694 12 H 2.128739 3.444876 3.927717 3.526095 2.195974 13 H 3.115708 3.522787 3.168710 2.177736 1.112497 14 H 3.799668 3.277416 2.136447 1.110607 2.172454 6 7 8 9 10 6 C 0.000000 7 H 2.130728 0.000000 8 H 3.388433 2.450619 0.000000 9 H 3.929092 4.300539 2.497151 0.000000 10 H 3.181125 4.581652 4.078136 2.577578 0.000000 11 H 2.141406 4.205066 4.896051 4.308115 2.309094 12 H 1.088168 2.498319 4.302739 5.015856 4.038675 13 H 2.124052 4.048007 4.547058 4.040023 2.991323 14 H 3.405311 4.879479 4.184695 2.458176 1.770197 11 12 13 14 11 H 0.000000 12 H 2.448987 0.000000 13 H 1.770770 2.594733 0.000000 14 H 2.748741 4.305911 2.294830 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 -1.289481 0.714041 0.040131 2 6 0 -1.270177 -0.745989 -0.050420 3 6 0 -0.111299 -1.421672 -0.019756 4 6 0 1.224008 -0.748440 0.100103 5 6 0 1.202127 0.779646 -0.105926 6 6 0 -0.147455 1.418465 0.038156 7 1 0 -2.264428 1.189975 0.117031 8 1 0 -2.231686 -1.247672 -0.132651 9 1 0 -0.077560 -2.508759 -0.060768 10 1 0 1.646951 -0.984319 1.099427 11 1 0 1.912226 1.254620 0.600729 12 1 0 -0.139225 2.503403 0.121537 13 1 0 1.585007 1.016703 -1.123205 14 1 0 1.922377 -1.200253 -0.635828 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0761228 4.9790840 2.6079384 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 132.7064264911 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000632 -0.000328 -0.002600 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.314009937898E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0016 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 0.000049267 0.000293989 0.000074651 2 6 -0.000051189 0.000348206 0.000288429 3 6 -0.000079004 -0.000400544 0.000081277 4 6 0.000221475 0.000093426 -0.000911844 5 6 -0.000004884 -0.000079779 -0.000338646 6 6 0.000121364 -0.000380775 0.000223392 7 1 0.000020884 0.000040577 0.000159658 8 1 -0.000034024 0.000027438 -0.000022152 9 1 -0.000067889 0.000115083 -0.000354908 10 1 -0.000123333 -0.000369831 0.000359359 11 1 0.000177918 0.000199848 -0.000042415 12 1 0.000017334 0.000076010 -0.000340374 13 1 -0.000129400 -0.000152318 0.000208224 14 1 -0.000118519 0.000188671 0.000615349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911844 RMS 0.000260793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358876 RMS 0.000137301 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.73D-05 DEPred=-1.78D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.6969D+00 3.8081D-01 Trust test= 1.53D+00 RLast= 1.27D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00995 0.01810 0.01894 0.02138 Eigenvalues --- 0.02411 0.03177 0.04826 0.05315 0.06593 Eigenvalues --- 0.06811 0.10172 0.10413 0.10897 0.12456 Eigenvalues --- 0.15516 0.16001 0.16014 0.16081 0.21588 Eigenvalues --- 0.21796 0.22032 0.33703 0.33713 0.33728 Eigenvalues --- 0.33767 0.35716 0.37105 0.37234 0.37457 Eigenvalues --- 0.39207 0.42328 0.44925 0.47247 0.52923 Eigenvalues --- 0.78162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.06545277D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.72870 -1.97445 -0.10975 0.33594 0.01957 Iteration 1 RMS(Cart)= 0.02743794 RMS(Int)= 0.00041626 Iteration 2 RMS(Cart)= 0.00048732 RMS(Int)= 0.00010952 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76460 -0.00017 0.00111 -0.00021 0.00101 2.76561 R2 2.53564 -0.00036 0.00044 0.00033 0.00082 2.53646 R3 2.05533 -0.00004 -0.00004 -0.00005 -0.00009 2.05524 R4 2.53568 -0.00036 0.00052 -0.00013 0.00046 2.53613 R5 2.05533 -0.00004 -0.00033 -0.00010 -0.00042 2.05491 R6 2.83500 -0.00009 0.00088 0.00021 0.00106 2.83606 R7 2.05675 -0.00006 -0.00011 -0.00016 -0.00027 2.05648 R8 2.91409 -0.00007 0.00052 -0.00025 0.00016 2.91425 R9 2.09850 0.00017 -0.00111 0.00011 -0.00100 2.09751 R10 2.09874 -0.00033 0.00188 -0.00017 0.00170 2.10045 R11 2.83473 -0.00006 0.00081 0.00021 0.00095 2.83568 R12 2.09513 0.00002 -0.00017 -0.00025 -0.00042 2.09471 R13 2.10231 -0.00022 0.00143 0.00024 0.00167 2.10398 R14 2.05634 -0.00004 -0.00029 -0.00017 -0.00046 2.05588 A1 2.10902 0.00004 -0.00031 -0.00023 -0.00065 2.10837 A2 2.04083 -0.00002 0.00049 -0.00009 0.00046 2.04128 A3 2.13330 -0.00003 -0.00020 0.00032 0.00018 2.13348 A4 2.10892 0.00009 -0.00065 -0.00018 -0.00091 2.10801 A5 2.04132 -0.00006 0.00086 -0.00001 0.00088 2.04219 A6 2.13290 -0.00003 -0.00029 0.00019 -0.00007 2.13282 A7 2.14668 -0.00007 -0.00116 -0.00073 -0.00210 2.14458 A8 2.12806 0.00013 0.00052 0.00012 0.00075 2.12881 A9 2.00826 -0.00005 0.00063 0.00059 0.00133 2.00958 A10 2.00577 0.00000 -0.00325 -0.00155 -0.00522 2.00054 A11 1.89186 -0.00014 0.00038 -0.00006 0.00046 1.89232 A12 1.90095 0.00020 0.00107 0.00108 0.00229 1.90324 A13 1.91359 0.00001 0.00362 0.00034 0.00407 1.91766 A14 1.90024 -0.00005 -0.00070 0.00016 -0.00039 1.89986 A15 1.84461 -0.00001 -0.00101 0.00017 -0.00090 1.84371 A16 2.00637 -0.00005 -0.00309 -0.00148 -0.00505 2.00132 A17 1.90739 -0.00009 0.00318 0.00039 0.00374 1.91113 A18 1.90545 0.00009 -0.00056 0.00003 -0.00043 1.90502 A19 1.90982 0.00007 0.00423 0.00124 0.00562 1.91544 A20 1.88254 0.00002 -0.00231 -0.00020 -0.00237 1.88017 A21 1.84534 -0.00004 -0.00146 0.00013 -0.00139 1.84395 A22 2.14397 -0.00002 -0.00266 -0.00106 -0.00400 2.13997 A23 2.12910 0.00011 0.00095 0.00033 0.00141 2.13051 A24 2.00992 -0.00009 0.00169 0.00072 0.00256 2.01248 D1 0.10247 0.00004 0.00832 0.00587 0.01417 0.11664 D2 -3.04937 0.00008 -0.00015 0.00615 0.00600 -3.04337 D3 -3.02990 0.00003 0.00906 0.00597 0.01501 -3.01488 D4 0.10144 0.00007 0.00059 0.00625 0.00685 0.10829 D5 0.04058 -0.00010 0.01354 0.00127 0.01480 0.05539 D6 -3.12323 -0.00011 0.01292 0.00042 0.01335 -3.10988 D7 -3.11073 -0.00009 0.01276 0.00117 0.01391 -3.09682 D8 0.00864 -0.00010 0.01214 0.00031 0.01246 0.02110 D9 -0.00532 0.00008 -0.00333 0.00074 -0.00258 -0.00790 D10 3.11443 0.00008 -0.00352 -0.00033 -0.00382 3.11061 D11 -3.13611 0.00005 0.00558 0.00044 0.00602 -3.13010 D12 -0.01636 0.00004 0.00539 -0.00063 0.00477 -0.01159 D13 -0.21082 -0.00013 -0.02090 -0.01305 -0.03391 -0.24473 D14 1.93651 -0.00022 -0.01814 -0.01373 -0.03189 1.90462 D15 -2.34771 -0.00021 -0.01857 -0.01300 -0.03150 -2.37921 D16 2.95123 -0.00012 -0.02073 -0.01204 -0.03274 2.91849 D17 -1.18462 -0.00022 -0.01796 -0.01272 -0.03072 -1.21534 D18 0.81434 -0.00020 -0.01840 -0.01199 -0.03033 0.78401 D19 0.32259 0.00005 0.03879 0.01847 0.05724 0.37983 D20 2.47751 0.00003 0.04465 0.01934 0.06394 2.54145 D21 -1.79507 -0.00001 0.04435 0.01972 0.06410 -1.73096 D22 -1.81307 0.00023 0.03779 0.01940 0.05723 -1.75584 D23 0.34185 0.00021 0.04365 0.02026 0.06393 0.40578 D24 2.35246 0.00016 0.04335 0.02065 0.06409 2.41654 D25 2.45986 0.00026 0.03741 0.01892 0.05629 2.51615 D26 -1.66840 0.00025 0.04327 0.01978 0.06299 -1.60542 D27 0.34221 0.00020 0.04296 0.02017 0.06315 0.40535 D28 -0.25474 0.00006 -0.03709 -0.01357 -0.05062 -0.30536 D29 2.90768 0.00007 -0.03650 -0.01277 -0.04925 2.85843 D30 -2.40837 0.00016 -0.04239 -0.01399 -0.05631 -2.46468 D31 0.75405 0.00017 -0.04180 -0.01319 -0.05495 0.69911 D32 1.87535 0.00016 -0.04161 -0.01467 -0.05630 1.81905 D33 -1.24542 0.00017 -0.04103 -0.01387 -0.05493 -1.30035 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.096729 0.001800 NO RMS Displacement 0.027493 0.001200 NO Predicted change in Energy=-2.227371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457156 -0.310910 0.058047 2 6 0 0.003881 -0.304198 -0.026503 3 6 0 0.690250 0.847296 0.037500 4 6 0 0.025679 2.184583 0.187011 5 6 0 -1.493769 2.180041 -0.076616 6 6 0 -2.150355 0.838434 0.067318 7 1 0 -1.942858 -1.281922 0.121860 8 1 0 0.497305 -1.268258 -0.124393 9 1 0 1.777717 0.872480 0.005153 10 1 0 0.230146 2.565547 1.209291 11 1 0 -1.987672 2.912479 0.592939 12 1 0 -3.234251 0.858544 0.158659 13 1 0 -1.685932 2.542179 -1.111770 14 1 0 0.508069 2.908732 -0.504625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463497 0.000000 3 C 2.439921 1.342064 0.000000 4 C 2.905669 2.498017 1.500781 0.000000 5 C 2.494856 2.901190 2.561087 1.542155 0.000000 6 C 1.342237 2.440316 2.840775 2.561556 1.500577 7 H 1.087586 2.183518 3.387321 3.986983 3.496607 8 H 2.183968 1.087410 2.130494 3.498787 3.982137 9 H 3.444940 2.128865 1.088240 2.196434 3.524063 10 H 3.527939 3.132701 2.130065 1.109954 2.184961 11 H 3.310256 3.833667 3.427062 2.179035 1.108472 12 H 2.129745 3.445541 3.926387 3.519421 2.197950 13 H 3.092075 3.483552 3.136828 2.178146 1.113380 14 H 3.813765 3.287206 2.139300 1.111509 2.172910 6 7 8 9 10 6 C 0.000000 7 H 2.131182 0.000000 8 H 3.388954 2.452595 0.000000 9 H 3.928712 4.300901 2.497798 0.000000 10 H 3.154966 4.550546 4.067941 2.590637 0.000000 11 H 2.145789 4.221010 4.916120 4.322643 2.327867 12 H 1.087924 2.500129 4.304407 5.014338 4.002466 13 H 2.123367 4.026364 4.501207 4.004033 3.009855 14 H 3.417671 4.895008 4.194274 2.453202 1.769894 11 12 13 14 11 H 0.000000 12 H 2.441559 0.000000 13 H 1.770368 2.616468 0.000000 14 H 2.726423 4.318353 2.305781 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 -1.292431 0.706785 0.045055 2 6 0 -1.264627 -0.752706 -0.059517 3 6 0 -0.101955 -1.421955 -0.021627 4 6 0 1.227072 -0.738819 0.117493 5 6 0 1.195413 0.783778 -0.125277 6 6 0 -0.153809 1.417515 0.047085 7 1 0 -2.269710 1.176489 0.129595 8 1 0 -2.222368 -1.259645 -0.150113 9 1 0 -0.060626 -2.508370 -0.069175 10 1 0 1.626145 -0.951064 1.131244 11 1 0 1.930003 1.279934 0.540243 12 1 0 -0.148930 2.500269 0.152908 13 1 0 1.539274 0.995405 -1.162865 14 1 0 1.948239 -1.200608 -0.591111 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0761262 4.9819580 2.6136411 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 132.7252984426 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001286 -0.000318 -0.002838 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313431297313E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0016 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 0.000000696 0.000564674 -0.000036018 2 6 -0.000196038 0.000556618 0.000674125 3 6 -0.000210966 -0.000310635 -0.000075485 4 6 0.000246796 0.000311990 -0.001621492 5 6 0.000089678 -0.000041656 -0.000473516 6 6 0.000434805 -0.000447635 0.000378469 7 1 0.000085281 0.000066381 0.000388851 8 1 -0.000079710 -0.000035988 -0.000269067 9 1 -0.000102548 0.000117894 -0.000304616 10 1 -0.000325051 -0.000397953 0.000563930 11 1 0.000464013 -0.000039372 0.000038316 12 1 0.000039623 0.000059824 -0.000636280 13 1 -0.000065960 -0.000232713 0.000452879 14 1 -0.000380620 -0.000171429 0.000919904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621492 RMS 0.000427571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849283 RMS 0.000245624 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -5.79D-05 DEPred=-2.23D-05 R= 2.60D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.6969D+00 7.2892D-01 Trust test= 2.60D+00 RLast= 2.43D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00894 0.01818 0.01876 0.02141 Eigenvalues --- 0.02412 0.03274 0.04932 0.05117 0.06597 Eigenvalues --- 0.07016 0.09918 0.10376 0.11101 0.12554 Eigenvalues --- 0.15452 0.16000 0.16013 0.16103 0.21497 Eigenvalues --- 0.21693 0.22070 0.33701 0.33713 0.33728 Eigenvalues --- 0.33773 0.35692 0.37088 0.37234 0.37456 Eigenvalues --- 0.40226 0.42399 0.45239 0.47280 0.58030 Eigenvalues --- 0.82041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.01168637D-05. DidBck=F Rises=F RFO-DIIS coefs: 6.26850 -8.81960 0.00000 4.84918 -1.29809 Iteration 1 RMS(Cart)= 0.08588479 RMS(Int)= 0.00384747 Iteration 2 RMS(Cart)= 0.00459836 RMS(Int)= 0.00081303 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00081301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76561 -0.00041 0.00121 0.00110 0.00303 2.76864 R2 2.53646 -0.00076 0.00091 0.00023 0.00172 2.53818 R3 2.05524 -0.00007 -0.00034 -0.00011 -0.00045 2.05479 R4 2.53613 -0.00049 0.00198 -0.00149 0.00071 2.53685 R5 2.05491 0.00002 -0.00063 -0.00005 -0.00068 2.05423 R6 2.83606 -0.00032 0.00179 0.00050 0.00180 2.83786 R7 2.05648 -0.00009 -0.00102 -0.00043 -0.00145 2.05503 R8 2.91425 -0.00064 -0.00127 -0.00068 -0.00275 2.91151 R9 2.09751 0.00032 0.00055 0.00001 0.00057 2.09808 R10 2.10045 -0.00085 -0.00047 -0.00080 -0.00127 2.09918 R11 2.83568 -0.00032 0.00165 0.00028 0.00182 2.83750 R12 2.09471 -0.00021 -0.00115 -0.00069 -0.00185 2.09286 R13 2.10398 -0.00049 0.00191 -0.00023 0.00168 2.10566 R14 2.05588 -0.00009 -0.00156 -0.00019 -0.00175 2.05413 A1 2.10837 0.00001 -0.00208 -0.00055 -0.00323 2.10514 A2 2.04128 -0.00004 0.00106 0.00009 0.00145 2.04274 A3 2.13348 0.00003 0.00108 0.00039 0.00178 2.13526 A4 2.10801 0.00010 -0.00209 -0.00036 -0.00329 2.10473 A5 2.04219 -0.00014 0.00077 0.00037 0.00178 2.04397 A6 2.13282 0.00004 0.00092 -0.00010 0.00145 2.13427 A7 2.14458 -0.00015 -0.00844 -0.00128 -0.01193 2.13265 A8 2.12881 0.00017 0.00436 -0.00046 0.00498 2.13379 A9 2.00958 -0.00002 0.00398 0.00166 0.00671 2.01629 A10 2.00054 0.00001 -0.01546 -0.00233 -0.02128 1.97926 A11 1.89232 -0.00008 -0.00384 0.00105 -0.00173 1.89059 A12 1.90324 0.00022 0.01407 0.00032 0.01553 1.91877 A13 1.91766 -0.00014 0.00513 -0.00101 0.00473 1.92240 A14 1.89986 -0.00007 0.00280 0.00058 0.00472 1.90457 A15 1.84371 0.00007 -0.00160 0.00171 -0.00036 1.84335 A16 2.00132 0.00002 -0.01474 -0.00254 -0.02030 1.98102 A17 1.91113 -0.00023 0.00427 0.00023 0.00569 1.91682 A18 1.90502 0.00004 0.00312 -0.00059 0.00314 1.90815 A19 1.91544 0.00007 0.01265 0.00095 0.01459 1.93003 A20 1.88017 0.00004 -0.00140 0.00000 -0.00043 1.87974 A21 1.84395 0.00007 -0.00341 0.00234 -0.00151 1.84244 A22 2.13997 -0.00001 -0.01089 -0.00192 -0.01421 2.12575 A23 2.13051 0.00010 0.00474 0.00040 0.00583 2.13635 A24 2.01248 -0.00010 0.00600 0.00157 0.00826 2.02074 D1 0.11664 0.00005 0.04378 0.01145 0.05501 0.17165 D2 -3.04337 0.00017 0.04591 0.00579 0.05167 -2.99170 D3 -3.01488 0.00008 0.03552 0.01909 0.05450 -2.96038 D4 0.10829 0.00020 0.03764 0.01342 0.05116 0.15945 D5 0.05539 -0.00015 0.00733 0.00017 0.00753 0.06291 D6 -3.10988 -0.00020 -0.00110 0.00285 0.00199 -3.10790 D7 -3.09682 -0.00019 0.01605 -0.00788 0.00806 -3.08876 D8 0.02110 -0.00023 0.00762 -0.00520 0.00252 0.02362 D9 -0.00790 0.00010 0.01573 -0.00194 0.01389 0.00599 D10 3.11061 0.00005 0.00972 -0.00647 0.00353 3.11414 D11 -3.13010 -0.00003 0.01344 0.00401 0.01740 -3.11270 D12 -0.01159 -0.00008 0.00742 -0.00051 0.00705 -0.00454 D13 -0.24473 -0.00015 -0.11408 -0.01711 -0.13074 -0.37547 D14 1.90462 -0.00039 -0.12119 -0.01924 -0.14047 1.76416 D15 -2.37921 -0.00023 -0.11773 -0.01649 -0.13361 -2.51283 D16 2.91849 -0.00010 -0.10846 -0.01285 -0.12103 2.79746 D17 -1.21534 -0.00034 -0.11556 -0.01498 -0.13076 -1.34610 D18 0.78401 -0.00018 -0.11211 -0.01223 -0.12391 0.66010 D19 0.37983 0.00006 0.15190 0.02635 0.17808 0.55791 D20 2.54145 -0.00001 0.16122 0.02592 0.18686 2.72831 D21 -1.73096 -0.00004 0.16121 0.02852 0.18996 -1.54101 D22 -1.75584 0.00027 0.16415 0.02742 0.19184 -1.56401 D23 0.40578 0.00019 0.17347 0.02699 0.20061 0.60638 D24 2.41654 0.00017 0.17347 0.02959 0.20371 2.62026 D25 2.51615 0.00030 0.16169 0.02560 0.18698 2.70313 D26 -1.60542 0.00023 0.17101 0.02517 0.19575 -1.40967 D27 0.40535 0.00020 0.17101 0.02777 0.19885 0.60421 D28 -0.30536 0.00009 -0.10658 -0.01911 -0.12524 -0.43060 D29 2.85843 0.00013 -0.09869 -0.02161 -0.12004 2.73839 D30 -2.46468 0.00032 -0.11143 -0.01829 -0.12915 -2.59383 D31 0.69911 0.00036 -0.10353 -0.02079 -0.12395 0.57516 D32 1.81905 0.00018 -0.11311 -0.02154 -0.13471 1.68433 D33 -1.30035 0.00022 -0.10521 -0.02404 -0.12951 -1.42986 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.290264 0.001800 NO RMS Displacement 0.086555 0.001200 NO Predicted change in Energy=-3.951045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455917 -0.302426 0.093838 2 6 0 0.000814 -0.294387 -0.062350 3 6 0 0.688092 0.857183 -0.001637 4 6 0 0.015264 2.179017 0.233426 5 6 0 -1.483628 2.174709 -0.123038 6 6 0 -2.149206 0.847922 0.103399 7 1 0 -1.935408 -1.271545 0.208814 8 1 0 0.488929 -1.254981 -0.206169 9 1 0 1.771506 0.891793 -0.088889 10 1 0 0.153988 2.456595 1.299433 11 1 0 -2.005764 2.973241 0.439338 12 1 0 -3.226128 0.877814 0.247998 13 1 0 -1.607614 2.436706 -1.198947 14 1 0 0.526127 2.973388 -0.351345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465102 0.000000 3 C 2.439381 1.342442 0.000000 4 C 2.888152 2.491068 1.501731 0.000000 5 C 2.486765 2.881611 2.543025 1.540702 0.000000 6 C 1.343147 2.440272 2.839256 2.544338 1.501542 7 H 1.087347 2.185709 3.385044 3.963851 3.491547 8 H 2.186273 1.087052 2.131370 3.494274 3.957356 9 H 3.446130 2.131450 1.087473 2.201185 3.498991 10 H 3.414301 3.073405 2.129829 1.110254 2.187388 11 H 3.339415 3.867226 3.453841 2.181226 1.107495 12 H 2.133162 3.447249 3.922226 3.492846 2.203613 13 H 3.032680 3.367159 3.032937 2.179869 1.114269 14 H 3.854561 3.322322 2.151011 1.110838 2.174656 6 7 8 9 10 6 C 0.000000 7 H 2.132830 0.000000 8 H 3.387889 2.459653 0.000000 9 H 3.925670 4.302310 2.503478 0.000000 10 H 3.053363 4.410676 4.019306 2.644316 0.000000 11 H 2.156481 4.251623 4.951569 4.345022 2.381431 12 H 1.086998 2.507437 4.307753 5.008996 3.875984 13 H 2.124538 3.979996 4.360006 3.877813 3.057047 14 H 3.446999 4.938865 4.231024 2.439854 1.769359 11 12 13 14 11 H 0.000000 12 H 2.432430 0.000000 13 H 1.769286 2.672711 0.000000 14 H 2.652480 4.339362 2.357818 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 -1.292981 0.693962 0.069545 2 6 0 -1.251345 -0.762538 -0.083428 3 6 0 -0.082448 -1.421138 -0.037889 4 6 0 1.225686 -0.715406 0.176410 5 6 0 1.179323 0.781984 -0.183365 6 6 0 -0.160030 1.415341 0.060811 7 1 0 -2.271845 1.149786 0.197498 8 1 0 -2.201613 -1.274495 -0.212161 9 1 0 -0.022444 -2.503601 -0.123168 10 1 0 1.521991 -0.844456 1.238584 11 1 0 1.972814 1.325070 0.366158 12 1 0 -0.154569 2.493050 0.202508 13 1 0 1.422593 0.909539 -1.263247 14 1 0 2.023847 -1.208125 -0.418678 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0822634 5.0028517 2.6420464 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 132.8701929384 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004434 0.000113 -0.004624 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.311460566867E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0016 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 -0.000184925 0.000786482 -0.000098457 2 6 -0.000407588 0.000308482 0.000988954 3 6 0.000128442 -0.000155813 0.000102031 4 6 0.000515845 0.001043917 -0.001996414 5 6 -0.000172774 0.000446198 -0.000516720 6 6 0.000674788 -0.000751859 0.000289941 7 1 0.000204991 0.000120609 0.000448120 8 1 -0.000207763 -0.000064507 -0.000548827 9 1 -0.000162051 0.000043183 -0.000207373 10 1 -0.000548100 -0.000347393 0.000523967 11 1 0.000555287 -0.000422394 0.000356445 12 1 0.000074644 -0.000037610 -0.000763232 13 1 0.000085877 -0.000211703 0.000673985 14 1 -0.000556674 -0.000757592 0.000747582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996414 RMS 0.000565270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191313 RMS 0.000304424 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -1.97D-04 DEPred=-3.95D-04 R= 4.99D-01 Trust test= 4.99D-01 RLast= 7.40D-01 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00651 0.01300 0.01834 0.02024 Eigenvalues --- 0.02159 0.02432 0.04460 0.05100 0.06619 Eigenvalues --- 0.06947 0.09787 0.10216 0.10554 0.12276 Eigenvalues --- 0.15375 0.15994 0.16012 0.16085 0.20981 Eigenvalues --- 0.21290 0.21963 0.33694 0.33708 0.33725 Eigenvalues --- 0.33767 0.35642 0.36864 0.37229 0.37292 Eigenvalues --- 0.37464 0.42250 0.44586 0.47312 0.51150 Eigenvalues --- 0.74489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.06539756D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04435 -0.37364 -0.79253 -0.70986 1.83167 Iteration 1 RMS(Cart)= 0.03996318 RMS(Int)= 0.00146379 Iteration 2 RMS(Cart)= 0.00111082 RMS(Int)= 0.00113375 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00113375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76864 -0.00059 -0.00179 0.00001 -0.00285 2.76579 R2 2.53818 -0.00112 -0.00172 -0.00013 -0.00214 2.53604 R3 2.05479 -0.00015 0.00012 -0.00019 -0.00007 2.05472 R4 2.53685 -0.00017 -0.00059 0.00005 -0.00139 2.53546 R5 2.05423 0.00004 0.00076 -0.00022 0.00055 2.05478 R6 2.83786 -0.00014 -0.00194 0.00112 -0.00065 2.83721 R7 2.05503 -0.00014 0.00012 -0.00031 -0.00019 2.05483 R8 2.91151 -0.00074 -0.00084 0.00073 0.00099 2.91250 R9 2.09808 0.00035 0.00326 -0.00009 0.00317 2.10125 R10 2.09918 -0.00119 -0.00512 -0.00012 -0.00524 2.09394 R11 2.83750 -0.00024 -0.00164 0.00084 -0.00005 2.83745 R12 2.09286 -0.00039 0.00091 0.00015 0.00106 2.09392 R13 2.10566 -0.00071 -0.00388 -0.00024 -0.00413 2.10154 R14 2.05413 -0.00018 0.00051 -0.00018 0.00033 2.05446 A1 2.10514 0.00005 0.00077 0.00010 0.00220 2.10734 A2 2.04274 -0.00013 -0.00056 -0.00041 -0.00163 2.04110 A3 2.13526 0.00007 -0.00016 0.00031 -0.00053 2.13474 A4 2.10473 0.00013 0.00144 0.00010 0.00229 2.10702 A5 2.04397 -0.00026 -0.00184 -0.00034 -0.00251 2.04147 A6 2.13427 0.00013 0.00048 0.00028 0.00043 2.13470 A7 2.13265 -0.00029 0.00091 -0.00031 0.00255 2.13520 A8 2.13379 0.00016 0.00081 -0.00047 -0.00064 2.13315 A9 2.01629 0.00013 -0.00173 0.00088 -0.00182 2.01448 A10 1.97926 0.00002 0.00624 0.00003 0.01046 1.98972 A11 1.89059 -0.00001 -0.00492 -0.00055 -0.00690 1.88369 A12 1.91877 0.00015 0.00293 -0.00016 0.00147 1.92024 A13 1.92240 -0.00034 -0.00891 -0.00139 -0.01129 1.91111 A14 1.90457 0.00000 0.00317 0.00096 0.00268 1.90725 A15 1.84335 0.00020 0.00111 0.00117 0.00289 1.84625 A16 1.98102 0.00003 0.00590 -0.00072 0.01021 1.99124 A17 1.91682 -0.00022 -0.00861 0.00099 -0.00937 1.90745 A18 1.90815 -0.00010 0.00392 -0.00105 0.00195 1.91010 A19 1.93003 0.00002 -0.00883 -0.00054 -0.01108 1.91894 A20 1.87974 0.00006 0.00630 -0.00003 0.00493 1.88467 A21 1.84244 0.00022 0.00118 0.00147 0.00326 1.84570 A22 2.12575 0.00010 0.00516 0.00026 0.00855 2.13430 A23 2.13635 -0.00002 -0.00087 -0.00048 -0.00292 2.13343 A24 2.02074 -0.00009 -0.00428 0.00026 -0.00558 2.01516 D1 0.17165 0.00003 -0.01604 0.00087 -0.01488 0.15676 D2 -2.99170 0.00028 0.00712 0.00276 0.00997 -2.98173 D3 -2.96038 0.00006 -0.02450 0.00096 -0.02338 -2.98376 D4 0.15945 0.00031 -0.00133 0.00285 0.00147 0.16092 D5 0.06291 -0.00016 -0.04184 -0.00039 -0.04218 0.02073 D6 -3.10790 -0.00023 -0.04165 0.00165 -0.04020 3.13509 D7 -3.08876 -0.00020 -0.03292 -0.00048 -0.03323 -3.12199 D8 0.02362 -0.00027 -0.03274 0.00156 -0.03125 -0.00763 D9 0.00599 0.00005 0.01992 -0.00025 0.01958 0.02557 D10 3.11414 0.00005 0.01980 0.00345 0.02294 3.13708 D11 -3.11270 -0.00020 -0.00448 -0.00224 -0.00659 -3.11929 D12 -0.00454 -0.00021 -0.00460 0.00147 -0.00323 -0.00777 D13 -0.37547 -0.00001 0.02948 -0.00075 0.02818 -0.34729 D14 1.76416 -0.00044 0.01842 -0.00290 0.01569 1.77984 D15 -2.51283 -0.00013 0.01866 -0.00190 0.01609 -2.49674 D16 2.79746 -0.00001 0.02957 -0.00420 0.02501 2.82247 D17 -1.34610 -0.00044 0.01851 -0.00635 0.01252 -1.33358 D18 0.66010 -0.00013 0.01875 -0.00535 0.01292 0.67302 D19 0.55791 -0.00009 -0.07850 0.00091 -0.07731 0.48061 D20 2.72831 -0.00021 -0.09267 0.00044 -0.09166 2.63664 D21 -1.54101 -0.00012 -0.09383 0.00217 -0.09189 -1.63290 D22 -1.56401 0.00016 -0.06959 0.00262 -0.06733 -1.63133 D23 0.60638 0.00004 -0.08375 0.00215 -0.08168 0.52470 D24 2.62026 0.00013 -0.08492 0.00388 -0.08191 2.53835 D25 2.70313 0.00011 -0.06781 0.00144 -0.06602 2.63711 D26 -1.40967 -0.00001 -0.08197 0.00097 -0.08037 -1.49004 D27 0.60421 0.00009 -0.08314 0.00269 -0.08060 0.52360 D28 -0.43060 0.00016 0.08851 -0.00045 0.08764 -0.34296 D29 2.73839 0.00022 0.08831 -0.00235 0.08576 2.82415 D30 -2.59383 0.00041 0.10257 -0.00080 0.10106 -2.49277 D31 0.57516 0.00047 0.10236 -0.00270 0.09917 0.67433 D32 1.68433 0.00010 0.10237 -0.00225 0.10027 1.78460 D33 -1.42986 0.00016 0.10217 -0.00415 0.09839 -1.33148 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.160806 0.001800 NO RMS Displacement 0.039913 0.001200 NO Predicted change in Energy=-1.142943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454447 -0.304808 0.095386 2 6 0 0.003389 -0.299145 -0.034170 3 6 0 0.690443 0.852683 0.003606 4 6 0 0.021130 2.180650 0.210198 5 6 0 -1.487257 2.178440 -0.106257 6 6 0 -2.149458 0.843032 0.074648 7 1 0 -1.935305 -1.273428 0.208482 8 1 0 0.490674 -1.262542 -0.163515 9 1 0 1.773632 0.884849 -0.086072 10 1 0 0.177769 2.481836 1.269039 11 1 0 -1.993737 2.939462 0.519930 12 1 0 -3.232782 0.866695 0.162903 13 1 0 -1.645054 2.500133 -1.159038 14 1 0 0.522058 2.957170 -0.401272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463592 0.000000 3 C 2.439008 1.341707 0.000000 4 C 2.892751 2.491870 1.501385 0.000000 5 C 2.491638 2.892344 2.551878 1.541227 0.000000 6 C 1.342016 2.439500 2.840806 2.553243 1.501517 7 H 1.087309 2.183264 3.384801 3.969672 3.495026 8 H 2.183525 1.087341 2.131200 3.495097 3.969364 9 H 3.445099 2.130328 1.087371 2.199577 3.508160 10 H 3.436128 3.076137 2.125628 1.111932 2.180780 11 H 3.316076 3.845012 3.438904 2.175183 1.108056 12 H 2.130600 3.445407 3.926483 3.509510 2.199996 13 H 3.078572 3.437827 3.085511 2.180148 1.112085 14 H 3.846264 3.317736 2.149686 1.108065 2.175040 6 7 8 9 10 6 C 0.000000 7 H 2.131473 0.000000 8 H 3.385330 2.454359 0.000000 9 H 3.926604 4.301296 2.502652 0.000000 10 H 3.086784 4.437553 4.021254 2.633149 0.000000 11 H 2.148848 4.224791 4.929121 4.333791 2.342226 12 H 1.087171 2.503128 4.301666 5.012635 3.932440 13 H 2.126591 4.024192 4.439608 3.930371 3.036210 14 H 3.439924 4.930355 4.226521 2.441374 1.770428 11 12 13 14 11 H 0.000000 12 H 2.441120 0.000000 13 H 1.770176 2.633729 0.000000 14 H 2.679207 4.334421 2.340825 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 -1.277430 0.723853 0.068473 2 6 0 -1.272027 -0.733392 -0.067575 3 6 0 -0.119510 -1.419882 -0.042795 4 6 0 1.209798 -0.750655 0.155273 5 6 0 1.203962 0.759115 -0.154475 6 6 0 -0.130223 1.419670 0.040892 7 1 0 -2.245320 1.203598 0.192061 8 1 0 -2.236218 -1.220706 -0.190745 9 1 0 -0.087481 -2.502645 -0.137539 10 1 0 1.520218 -0.911782 1.210768 11 1 0 1.970070 1.263300 0.467348 12 1 0 -0.106437 2.502609 0.133731 13 1 0 1.516450 0.921764 -1.209287 14 1 0 1.981299 -1.248387 -0.465095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0799271 4.9963932 2.6297678 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 132.8242590321 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.001888 0.001241 0.012010 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.311029525215E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0016 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 -0.000263005 0.000016044 -0.000022650 2 6 0.000000190 -0.000162067 -0.000091360 3 6 0.000174539 0.000517778 -0.000197467 4 6 -0.000130101 -0.000270980 0.000310746 5 6 -0.000098066 -0.000043384 -0.000433431 6 6 0.000421547 0.000241654 0.000373409 7 1 -0.000049527 -0.000048783 -0.000014176 8 1 0.000010882 -0.000051572 0.000015935 9 1 0.000038652 0.000041862 0.000000059 10 1 -0.000028924 -0.000082458 0.000070692 11 1 0.000065961 0.000015078 -0.000030237 12 1 -0.000078218 0.000063335 -0.000027576 13 1 -0.000027594 -0.000186877 -0.000018364 14 1 -0.000036337 -0.000049630 0.000064420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517778 RMS 0.000175133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333838 RMS 0.000094945 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -4.31D-05 DEPred=-1.14D-05 R= 3.77D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 1.6969D+00 1.0534D+00 Trust test= 3.77D+00 RLast= 3.51D-01 DXMaxT set to 1.05D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00565 0.01105 0.01833 0.01997 Eigenvalues --- 0.02148 0.02428 0.04381 0.05075 0.06614 Eigenvalues --- 0.06713 0.09867 0.10278 0.10540 0.12315 Eigenvalues --- 0.15382 0.15994 0.16013 0.16076 0.21252 Eigenvalues --- 0.21438 0.21939 0.33697 0.33708 0.33726 Eigenvalues --- 0.33764 0.35698 0.36040 0.37111 0.37235 Eigenvalues --- 0.37456 0.42244 0.44613 0.47308 0.50425 Eigenvalues --- 0.74295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.58357624D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78617 0.91199 -2.69920 3.44429 -1.44324 Iteration 1 RMS(Cart)= 0.03349916 RMS(Int)= 0.00062306 Iteration 2 RMS(Cart)= 0.00069128 RMS(Int)= 0.00027547 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00027547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76579 0.00019 0.00172 0.00005 0.00149 2.76728 R2 2.53604 -0.00006 0.00054 -0.00014 0.00032 2.53636 R3 2.05472 0.00006 -0.00019 0.00001 -0.00017 2.05454 R4 2.53546 0.00030 0.00056 0.00056 0.00089 2.53635 R5 2.05478 0.00005 -0.00005 -0.00014 -0.00019 2.05459 R6 2.83721 -0.00024 0.00016 0.00032 0.00053 2.83774 R7 2.05483 0.00004 -0.00049 -0.00011 -0.00060 2.05423 R8 2.91250 -0.00010 -0.00211 0.00061 -0.00121 2.91129 R9 2.10125 0.00004 0.00031 -0.00002 0.00029 2.10154 R10 2.09394 -0.00009 -0.00098 -0.00019 -0.00118 2.09276 R11 2.83745 -0.00033 0.00015 -0.00002 0.00032 2.83778 R12 2.09392 -0.00004 -0.00114 0.00007 -0.00107 2.09285 R13 2.10154 -0.00003 0.00046 -0.00023 0.00023 2.10177 R14 2.05446 0.00008 -0.00070 0.00008 -0.00062 2.05384 A1 2.10734 -0.00009 -0.00184 -0.00010 -0.00168 2.10567 A2 2.04110 0.00007 0.00087 -0.00015 0.00058 2.04169 A3 2.13474 0.00002 0.00096 0.00026 0.00109 2.13583 A4 2.10702 -0.00008 -0.00170 0.00003 -0.00160 2.10542 A5 2.04147 0.00002 0.00088 -0.00038 0.00042 2.04189 A6 2.13470 0.00005 0.00089 0.00035 0.00117 2.13587 A7 2.13520 -0.00011 -0.00558 -0.00056 -0.00571 2.12949 A8 2.13315 0.00010 0.00217 0.00036 0.00232 2.13547 A9 2.01448 0.00001 0.00326 0.00028 0.00333 2.01781 A10 1.98972 0.00013 -0.01010 0.00049 -0.00862 1.98110 A11 1.88369 0.00002 0.00112 -0.00039 0.00032 1.88401 A12 1.92024 -0.00012 0.00553 -0.00055 0.00468 1.92492 A13 1.91111 -0.00002 0.00173 -0.00033 0.00115 1.91226 A14 1.90725 -0.00005 0.00226 0.00007 0.00197 1.90922 A15 1.84625 0.00004 0.00028 0.00072 0.00116 1.84740 A16 1.99124 -0.00004 -0.00940 -0.00106 -0.00923 1.98201 A17 1.90745 -0.00007 0.00238 0.00008 0.00200 1.90945 A18 1.91010 0.00012 0.00116 0.00060 0.00154 1.91164 A19 1.91894 0.00000 0.00579 -0.00023 0.00510 1.92405 A20 1.88467 -0.00002 0.00052 -0.00020 -0.00001 1.88466 A21 1.84570 0.00003 0.00018 0.00098 0.00131 1.84702 A22 2.13430 0.00013 -0.00650 0.00051 -0.00526 2.12905 A23 2.13343 0.00000 0.00248 0.00009 0.00220 2.13563 A24 2.01516 -0.00013 0.00397 -0.00065 0.00294 2.01810 D1 0.15676 0.00004 0.02202 0.00090 0.02301 0.17977 D2 -2.98173 -0.00001 0.02127 0.00215 0.02342 -2.95831 D3 -2.98376 0.00003 0.02456 -0.00146 0.02316 -2.96060 D4 0.16092 -0.00002 0.02380 -0.00021 0.02358 0.18450 D5 0.02073 0.00006 0.00311 0.00106 0.00420 0.02493 D6 3.13509 -0.00003 0.00093 -0.00143 -0.00053 3.13456 D7 -3.12199 0.00007 0.00044 0.00354 0.00404 -3.11795 D8 -0.00763 -0.00002 -0.00174 0.00106 -0.00070 -0.00832 D9 0.02557 -0.00003 0.00316 -0.00143 0.00169 0.02725 D10 3.13708 -0.00006 -0.00236 0.00171 -0.00074 3.13634 D11 -3.11929 0.00002 0.00397 -0.00275 0.00125 -3.11804 D12 -0.00777 0.00000 -0.00155 0.00039 -0.00119 -0.00896 D13 -0.34729 -0.00009 -0.04788 0.00001 -0.04805 -0.39533 D14 1.77984 -0.00001 -0.05164 -0.00037 -0.05199 1.72786 D15 -2.49674 -0.00002 -0.04776 -0.00002 -0.04796 -2.54470 D16 2.82247 -0.00007 -0.04271 -0.00294 -0.04576 2.77671 D17 -1.33358 0.00000 -0.04647 -0.00332 -0.04970 -1.38328 D18 0.67302 0.00000 -0.04259 -0.00297 -0.04567 0.62735 D19 0.48061 0.00020 0.06757 0.00156 0.06921 0.54982 D20 2.63664 0.00011 0.07008 0.00056 0.07081 2.70745 D21 -1.63290 0.00017 0.07229 0.00210 0.07436 -1.55854 D22 -1.63133 0.00010 0.07195 0.00196 0.07380 -1.55754 D23 0.52470 0.00001 0.07446 0.00096 0.07539 0.60010 D24 2.53835 0.00007 0.07668 0.00251 0.07895 2.61729 D25 2.63711 0.00009 0.06934 0.00125 0.07067 2.70777 D26 -1.49004 0.00000 0.07185 0.00025 0.07226 -1.41778 D27 0.52360 0.00006 0.07407 0.00179 0.07581 0.59942 D28 -0.34296 -0.00015 -0.04819 -0.00208 -0.05037 -0.39333 D29 2.82415 -0.00007 -0.04614 0.00024 -0.04594 2.77821 D30 -2.49277 -0.00003 -0.04880 -0.00123 -0.05021 -2.54299 D31 0.67433 0.00005 -0.04674 0.00108 -0.04578 0.62855 D32 1.78460 -0.00005 -0.05234 -0.00216 -0.05447 1.73013 D33 -1.33148 0.00003 -0.05028 0.00016 -0.05003 -1.38151 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.112683 0.001800 NO RMS Displacement 0.033615 0.001200 NO Predicted change in Energy=-5.743566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453434 -0.300758 0.109602 2 6 0 0.002371 -0.294912 -0.048519 3 6 0 0.689813 0.857211 -0.010024 4 6 0 0.016678 2.178197 0.228484 5 6 0 -1.482917 2.176358 -0.124537 6 6 0 -2.148385 0.847330 0.089707 7 1 0 -1.931248 -1.268238 0.242710 8 1 0 0.486208 -1.256801 -0.199403 9 1 0 1.770739 0.893590 -0.119398 10 1 0 0.146334 2.440052 1.301498 11 1 0 -1.999544 2.962228 0.460301 12 1 0 -3.229474 0.874924 0.197962 13 1 0 -1.613785 2.457702 -1.192584 14 1 0 0.527699 2.978143 -0.341929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464379 0.000000 3 C 2.438998 1.342180 0.000000 4 C 2.884541 2.488615 1.501666 0.000000 5 C 2.488331 2.884274 2.544410 1.540588 0.000000 6 C 1.342184 2.439176 2.839968 2.545184 1.501687 7 H 1.087217 2.184276 3.383987 3.958855 3.493009 8 H 2.184426 1.087242 2.132222 3.493245 3.958490 9 H 3.445896 2.131827 1.087054 2.201810 3.497399 10 H 3.389973 3.053408 2.126228 1.112087 2.181185 11 H 3.326906 3.856880 3.447455 2.175682 1.107488 12 H 2.131748 3.445881 3.924842 3.498136 2.201862 13 H 3.054587 3.390831 3.044107 2.180818 1.112208 14 H 3.857455 3.327905 2.152857 1.107442 2.175477 6 7 8 9 10 6 C 0.000000 7 H 2.132179 0.000000 8 H 3.384086 2.457578 0.000000 9 H 3.924971 4.302247 2.506113 0.000000 10 H 3.044821 4.380502 4.004366 2.655029 0.000000 11 H 2.152275 4.236608 4.941091 4.339395 2.363275 12 H 1.086845 2.506100 4.302144 5.010309 3.881172 13 H 2.126821 4.005431 4.381086 3.879843 3.052667 14 H 3.447913 4.941657 4.237545 2.437217 1.770829 11 12 13 14 11 H 0.000000 12 H 2.436881 0.000000 13 H 1.770702 2.655043 0.000000 14 H 2.651563 4.339512 2.362293 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 -1.274114 0.724322 0.078045 2 6 0 -1.269929 -0.731778 -0.077398 3 6 0 -0.117647 -1.419389 -0.047656 4 6 0 1.205497 -0.746088 0.178078 5 6 0 1.200874 0.752846 -0.177716 6 6 0 -0.126107 1.418993 0.046852 7 1 0 -2.240305 1.202587 0.218683 8 1 0 -2.233190 -1.215693 -0.218993 9 1 0 -0.082433 -2.500525 -0.155321 10 1 0 1.476664 -0.873795 1.249011 11 1 0 1.991909 1.270398 0.399288 12 1 0 -0.097361 2.500276 0.152841 13 1 0 1.472929 0.881659 -1.248416 14 1 0 2.000344 -1.258342 -0.398325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0826903 5.0061484 2.6424873 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 132.8920809425 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001813 -0.000032 0.000389 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310496474471E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0016 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 -0.000096618 -0.000082309 -0.000048867 2 6 0.000061366 0.000012245 -0.000061112 3 6 0.000094018 0.000081739 -0.000087189 4 6 0.000004133 -0.000077275 0.000185321 5 6 -0.000134221 0.000111317 -0.000218716 6 6 0.000160946 0.000077684 0.000103778 7 1 -0.000008120 -0.000018790 0.000015846 8 1 -0.000005559 -0.000005969 0.000038371 9 1 -0.000022267 0.000006700 0.000007210 10 1 -0.000039123 -0.000019323 0.000014678 11 1 0.000043785 0.000007217 0.000027277 12 1 -0.000061057 0.000023581 0.000009486 13 1 0.000003547 -0.000091659 0.000031641 14 1 -0.000000831 -0.000025157 -0.000017724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218716 RMS 0.000074471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087362 RMS 0.000032691 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -5.33D-05 DEPred=-5.74D-05 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 1.7716D+00 8.4798D-01 Trust test= 9.28D-01 RLast= 2.83D-01 DXMaxT set to 1.05D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00604 0.01117 0.01836 0.02009 Eigenvalues --- 0.02149 0.02435 0.04414 0.05096 0.06614 Eigenvalues --- 0.06720 0.09801 0.10206 0.10465 0.12237 Eigenvalues --- 0.15358 0.15988 0.16013 0.16066 0.21010 Eigenvalues --- 0.21252 0.21929 0.33693 0.33705 0.33725 Eigenvalues --- 0.33764 0.35668 0.36087 0.37117 0.37237 Eigenvalues --- 0.37456 0.42208 0.44720 0.47322 0.50581 Eigenvalues --- 0.74307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.02445449D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20048 -0.27774 0.13078 -0.25282 0.19929 Iteration 1 RMS(Cart)= 0.00877371 RMS(Int)= 0.00005489 Iteration 2 RMS(Cart)= 0.00004749 RMS(Int)= 0.00003934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76728 0.00009 0.00048 0.00007 0.00051 2.76778 R2 2.53636 0.00005 0.00016 0.00006 0.00021 2.53657 R3 2.05454 0.00002 -0.00004 -0.00001 -0.00004 2.05450 R4 2.53635 0.00003 0.00023 -0.00006 0.00014 2.53650 R5 2.05459 0.00000 -0.00003 -0.00008 -0.00011 2.05448 R6 2.83774 -0.00003 0.00004 0.00018 0.00023 2.83797 R7 2.05423 -0.00002 -0.00013 -0.00015 -0.00027 2.05396 R8 2.91129 0.00003 -0.00050 0.00023 -0.00022 2.91107 R9 2.10154 0.00001 0.00004 -0.00001 0.00003 2.10157 R10 2.09276 -0.00001 -0.00024 -0.00001 -0.00024 2.09252 R11 2.83778 -0.00005 -0.00002 0.00017 0.00017 2.83795 R12 2.09285 0.00000 -0.00031 0.00004 -0.00027 2.09258 R13 2.10177 -0.00005 0.00012 -0.00020 -0.00008 2.10169 R14 2.05384 0.00006 -0.00015 0.00013 -0.00003 2.05381 A1 2.10567 -0.00004 -0.00055 -0.00007 -0.00059 2.10508 A2 2.04169 0.00002 0.00023 -0.00004 0.00017 2.04186 A3 2.13583 0.00002 0.00032 0.00012 0.00042 2.13624 A4 2.10542 -0.00001 -0.00049 0.00007 -0.00041 2.10500 A5 2.04189 -0.00001 0.00020 -0.00015 0.00004 2.04193 A6 2.13587 0.00001 0.00029 0.00008 0.00037 2.13625 A7 2.12949 -0.00003 -0.00156 -0.00012 -0.00162 2.12787 A8 2.13547 0.00002 0.00063 0.00004 0.00065 2.13611 A9 2.01781 0.00001 0.00090 0.00008 0.00095 2.01876 A10 1.98110 0.00006 -0.00263 0.00020 -0.00230 1.97880 A11 1.88401 0.00002 0.00041 0.00010 0.00045 1.88447 A12 1.92492 -0.00006 0.00120 -0.00022 0.00093 1.92586 A13 1.91226 -0.00003 0.00054 -0.00040 0.00010 1.91236 A14 1.90922 -0.00002 0.00052 0.00000 0.00047 1.90969 A15 1.84740 0.00003 0.00017 0.00034 0.00052 1.84793 A16 1.98201 -0.00006 -0.00272 -0.00040 -0.00294 1.97907 A17 1.90945 -0.00004 0.00068 -0.00031 0.00031 1.90976 A18 1.91164 0.00005 0.00041 0.00019 0.00056 1.91220 A19 1.92405 0.00003 0.00154 0.00014 0.00161 1.92565 A20 1.88466 -0.00001 0.00007 -0.00005 -0.00003 1.88463 A21 1.84702 0.00002 0.00021 0.00051 0.00073 1.84775 A22 2.12905 0.00005 -0.00168 0.00022 -0.00134 2.12770 A23 2.13563 0.00000 0.00070 -0.00006 0.00058 2.13621 A24 2.01810 -0.00005 0.00095 -0.00017 0.00073 2.01884 D1 0.17977 0.00001 0.00588 -0.00021 0.00569 0.18546 D2 -2.95831 -0.00003 0.00550 -0.00091 0.00459 -2.95372 D3 -2.96060 0.00003 0.00637 0.00076 0.00714 -2.95346 D4 0.18450 -0.00001 0.00599 0.00006 0.00604 0.19055 D5 0.02493 0.00003 0.00155 0.00042 0.00199 0.02692 D6 3.13456 0.00001 0.00045 0.00044 0.00089 3.13544 D7 -3.11795 0.00001 0.00104 -0.00059 0.00045 -3.11750 D8 -0.00832 -0.00001 -0.00007 -0.00058 -0.00065 -0.00897 D9 0.02725 -0.00002 0.00008 0.00004 0.00011 0.02737 D10 3.13634 -0.00003 -0.00097 0.00015 -0.00083 3.13551 D11 -3.11804 0.00002 0.00049 0.00078 0.00127 -3.11677 D12 -0.00896 0.00001 -0.00056 0.00089 0.00033 -0.00863 D13 -0.39533 -0.00003 -0.01205 -0.00014 -0.01221 -0.40754 D14 1.72786 -0.00002 -0.01280 -0.00045 -0.01324 1.71461 D15 -2.54470 0.00000 -0.01173 -0.00011 -0.01187 -2.55656 D16 2.77671 -0.00002 -0.01106 -0.00024 -0.01132 2.76539 D17 -1.38328 -0.00001 -0.01181 -0.00056 -0.01236 -1.39564 D18 0.62735 0.00001 -0.01074 -0.00022 -0.01098 0.61637 D19 0.54982 0.00006 0.01797 0.00020 0.01819 0.56800 D20 2.70745 0.00003 0.01854 -0.00015 0.01842 2.72587 D21 -1.55854 0.00007 0.01940 0.00039 0.01979 -1.53875 D22 -1.55754 0.00001 0.01886 0.00023 0.01907 -1.53846 D23 0.60010 -0.00001 0.01942 -0.00011 0.01931 0.61940 D24 2.61729 0.00003 0.02029 0.00042 0.02068 2.63797 D25 2.70777 0.00001 0.01806 0.00005 0.01812 2.72589 D26 -1.41778 -0.00002 0.01862 -0.00029 0.01835 -1.39943 D27 0.59942 0.00002 0.01949 0.00025 0.01973 0.61914 D28 -0.39333 -0.00005 -0.01349 -0.00035 -0.01385 -0.40718 D29 2.77821 -0.00003 -0.01244 -0.00037 -0.01282 2.76539 D30 -2.54299 0.00001 -0.01356 0.00024 -0.01334 -2.55633 D31 0.62855 0.00003 -0.01252 0.00023 -0.01231 0.61624 D32 1.73013 -0.00003 -0.01466 -0.00041 -0.01506 1.71507 D33 -1.38151 -0.00001 -0.01362 -0.00042 -0.01403 -1.39554 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.029620 0.001800 NO RMS Displacement 0.008783 0.001200 NO Predicted change in Energy=-3.947255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453159 -0.299701 0.112609 2 6 0 0.002101 -0.293689 -0.052834 3 6 0 0.689628 0.858448 -0.013636 4 6 0 0.015346 2.177440 0.233284 5 6 0 -1.481809 2.175913 -0.129445 6 6 0 -2.147999 0.848600 0.093651 7 1 0 -1.929953 -1.266839 0.251554 8 1 0 0.485032 -1.255208 -0.208491 9 1 0 1.769913 0.895985 -0.127421 10 1 0 0.137606 2.429145 1.309607 11 1 0 -2.000560 2.968093 0.444627 12 1 0 -3.228421 0.877382 0.207950 13 1 0 -1.605585 2.446380 -1.201100 14 1 0 0.528914 2.983075 -0.326486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464646 0.000000 3 C 2.439013 1.342255 0.000000 4 C 2.882238 2.487673 1.501787 0.000000 5 C 2.487584 2.882151 2.542492 1.540470 0.000000 6 C 1.342296 2.439101 2.839672 2.542710 1.501779 7 H 1.087195 2.184607 3.383693 3.955702 3.492640 8 H 2.184647 1.087185 2.132457 3.492684 3.955668 9 H 3.446081 2.132146 1.086909 2.202439 3.494555 10 H 3.377860 3.047693 2.126685 1.112104 2.181171 11 H 3.329919 3.859707 3.449307 2.175702 1.107344 12 H 2.132175 3.446112 3.924355 3.494684 2.202424 13 H 3.047954 3.378039 3.033085 2.181101 1.112168 14 H 3.859797 3.330105 2.153542 1.107313 2.175625 6 7 8 9 10 6 C 0.000000 7 H 2.132501 0.000000 8 H 3.383807 2.458441 0.000000 9 H 3.924430 4.302376 2.507014 0.000000 10 H 3.033259 4.365155 3.999973 2.660837 0.000000 11 H 2.153409 4.239919 4.943785 4.340200 2.368631 12 H 1.086832 2.507110 4.302452 5.009606 3.866750 13 H 2.126851 4.000426 4.365513 3.866587 3.056577 14 H 3.449400 4.943877 4.240152 2.436319 1.771090 11 12 13 14 11 H 0.000000 12 H 2.436130 0.000000 13 H 1.771047 2.660972 0.000000 14 H 2.644443 4.340176 2.368349 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 -1.271568 0.727438 0.080171 2 6 0 -1.271029 -0.728406 -0.080162 3 6 0 -0.120484 -1.418993 -0.048757 4 6 0 1.202499 -0.747518 0.184054 5 6 0 1.201866 0.748351 -0.183949 6 6 0 -0.121575 1.419010 0.048559 7 1 0 -2.236118 1.207406 0.226006 8 1 0 -2.235218 -1.209206 -0.225566 9 1 0 -0.086931 -2.499771 -0.159044 10 1 0 1.463422 -0.866690 1.258527 11 1 0 2.000540 1.266913 0.381227 12 1 0 -0.088807 2.499743 0.158770 13 1 0 1.463138 0.867603 -1.258394 14 1 0 2.001713 -1.265290 -0.381022 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0835030 5.0086075 2.6460555 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 132.9105046709 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\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000494 -0.000023 0.001276 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310462435311E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0016 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 -0.000048347 -0.000001967 0.000017976 2 6 0.000010184 -0.000011785 -0.000001989 3 6 0.000050669 0.000025372 -0.000001478 4 6 0.000057198 0.000003986 0.000058641 5 6 -0.000101228 0.000073987 -0.000092285 6 6 0.000055435 -0.000018436 0.000013427 7 1 -0.000001110 0.000001078 -0.000016159 8 1 -0.000004190 -0.000003499 -0.000001866 9 1 -0.000011589 0.000006295 -0.000004291 10 1 -0.000014919 -0.000014517 -0.000007445 11 1 0.000012530 -0.000014097 0.000018813 12 1 -0.000018347 0.000004614 0.000003010 13 1 0.000010267 -0.000037860 0.000031569 14 1 0.000003447 -0.000013172 -0.000017921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101228 RMS 0.000033014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062370 RMS 0.000013382 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -3.40D-06 DEPred=-3.95D-06 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 1.7716D+00 2.2110D-01 Trust test= 8.62D-01 RLast= 7.37D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00608 0.01116 0.01854 0.02016 Eigenvalues --- 0.02146 0.02437 0.04421 0.05080 0.06588 Eigenvalues --- 0.06703 0.09787 0.10184 0.10435 0.12179 Eigenvalues --- 0.15333 0.15986 0.16012 0.16064 0.20875 Eigenvalues --- 0.21194 0.21917 0.33685 0.33694 0.33717 Eigenvalues --- 0.33755 0.35619 0.36062 0.37118 0.37227 Eigenvalues --- 0.37444 0.42178 0.44701 0.47343 0.50712 Eigenvalues --- 0.74311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.69596552D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03876 0.04062 -0.08324 -0.02797 0.03183 Iteration 1 RMS(Cart)= 0.00039574 RMS(Int)= 0.00001711 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76778 0.00003 0.00005 0.00006 0.00010 2.76788 R2 2.53657 -0.00001 -0.00001 -0.00001 -0.00004 2.53654 R3 2.05450 0.00000 0.00000 -0.00001 -0.00002 2.05449 R4 2.53650 0.00003 0.00006 -0.00001 0.00005 2.53655 R5 2.05448 0.00000 0.00000 -0.00001 -0.00001 2.05447 R6 2.83797 0.00000 0.00000 0.00002 0.00003 2.83800 R7 2.05396 -0.00001 -0.00001 -0.00005 -0.00006 2.05390 R8 2.91107 0.00006 -0.00002 0.00015 0.00015 2.91121 R9 2.10157 -0.00001 -0.00001 -0.00004 -0.00004 2.10153 R10 2.09252 0.00000 -0.00004 0.00003 -0.00001 2.09251 R11 2.83795 0.00000 -0.00003 0.00005 0.00002 2.83797 R12 2.09258 -0.00001 -0.00004 0.00001 -0.00004 2.09254 R13 2.10169 -0.00004 -0.00002 -0.00011 -0.00013 2.10156 R14 2.05381 0.00002 0.00000 0.00005 0.00006 2.05387 A1 2.10508 0.00000 -0.00006 -0.00001 -0.00006 2.10502 A2 2.04186 0.00000 0.00001 0.00000 0.00001 2.04187 A3 2.13624 0.00000 0.00005 0.00000 0.00005 2.13629 A4 2.10500 0.00000 -0.00005 0.00003 0.00001 2.10501 A5 2.04193 -0.00001 -0.00001 -0.00003 -0.00006 2.04188 A6 2.13625 0.00000 0.00006 0.00000 0.00005 2.13629 A7 2.12787 -0.00001 -0.00015 -0.00003 -0.00012 2.12775 A8 2.13611 0.00001 0.00005 0.00006 0.00008 2.13619 A9 2.01876 0.00000 0.00009 -0.00003 0.00004 2.01880 A10 1.97880 0.00001 -0.00014 0.00004 -0.00002 1.97878 A11 1.88447 0.00000 0.00012 -0.00004 0.00007 1.88454 A12 1.92586 -0.00002 -0.00009 -0.00004 -0.00016 1.92570 A13 1.91236 -0.00001 -0.00001 -0.00006 -0.00008 1.91228 A14 1.90969 0.00000 0.00001 0.00000 -0.00002 1.90967 A15 1.84793 0.00001 0.00011 0.00011 0.00023 1.84816 A16 1.97907 -0.00002 -0.00024 -0.00008 -0.00026 1.97880 A17 1.90976 0.00000 0.00003 -0.00006 -0.00006 1.90970 A18 1.91220 0.00001 0.00004 0.00003 0.00005 1.91225 A19 1.92565 0.00001 0.00005 0.00003 0.00006 1.92571 A20 1.88463 0.00000 -0.00001 -0.00006 -0.00009 1.88455 A21 1.84775 0.00001 0.00017 0.00016 0.00034 1.84809 A22 2.12770 0.00002 -0.00005 0.00006 0.00003 2.12773 A23 2.13621 0.00000 0.00002 -0.00001 0.00000 2.13622 A24 2.01884 -0.00001 0.00002 -0.00005 -0.00004 2.01880 D1 0.18546 0.00000 0.00035 -0.00014 0.00022 0.18568 D2 -2.95372 0.00000 0.00035 -0.00004 0.00031 -2.95341 D3 -2.95346 0.00000 0.00047 -0.00047 0.00000 -2.95346 D4 0.19055 0.00000 0.00047 -0.00038 0.00009 0.19063 D5 0.02692 0.00001 0.00033 0.00005 0.00038 0.02730 D6 3.13544 0.00000 0.00008 0.00003 0.00011 3.13555 D7 -3.11750 0.00001 0.00021 0.00041 0.00062 -3.11687 D8 -0.00897 0.00001 -0.00004 0.00038 0.00034 -0.00863 D9 0.02737 0.00000 -0.00038 0.00016 -0.00022 0.02715 D10 3.13551 0.00000 -0.00029 0.00032 0.00003 3.13553 D11 -3.11677 0.00000 -0.00038 0.00006 -0.00032 -3.11709 D12 -0.00863 0.00000 -0.00029 0.00023 -0.00007 -0.00870 D13 -0.40754 0.00000 -0.00023 -0.00010 -0.00034 -0.40788 D14 1.71461 0.00000 -0.00023 -0.00018 -0.00041 1.71421 D15 -2.55656 0.00000 -0.00008 -0.00009 -0.00018 -2.55674 D16 2.76539 0.00000 -0.00032 -0.00025 -0.00057 2.76482 D17 -1.39564 -0.00001 -0.00031 -0.00033 -0.00064 -1.39628 D18 0.61637 0.00000 -0.00016 -0.00025 -0.00041 0.61596 D19 0.56800 0.00001 0.00083 -0.00002 0.00082 0.56882 D20 2.72587 0.00000 0.00074 -0.00008 0.00067 2.72654 D21 -1.53875 0.00002 0.00098 0.00009 0.00107 -1.53768 D22 -1.53846 0.00000 0.00075 0.00005 0.00080 -1.53767 D23 0.61940 -0.00001 0.00066 -0.00001 0.00065 0.62005 D24 2.63797 0.00001 0.00090 0.00016 0.00105 2.63902 D25 2.72589 -0.00001 0.00062 -0.00004 0.00058 2.72647 D26 -1.39943 -0.00002 0.00053 -0.00011 0.00043 -1.39899 D27 0.61914 0.00000 0.00077 0.00007 0.00083 0.61997 D28 -0.40718 -0.00001 -0.00089 0.00004 -0.00086 -0.40804 D29 2.76539 0.00000 -0.00065 0.00006 -0.00060 2.76480 D30 -2.55633 0.00001 -0.00078 0.00015 -0.00064 -2.55697 D31 0.61624 0.00001 -0.00055 0.00018 -0.00038 0.61586 D32 1.71507 -0.00001 -0.00101 -0.00002 -0.00102 1.71405 D33 -1.39554 0.00000 -0.00077 0.00000 -0.00076 -1.39630 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001406 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-5.565075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4646 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5405 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1073 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5018 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1073 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1122 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6123 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9898 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.3978 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6079 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9941 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.3979 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9179 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.3902 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6664 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3768 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.9719 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.3435 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5701 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.4172 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.8785 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3922 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.4213 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.561 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.3317 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.9816 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.8683 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9083 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.396 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6709 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 10.626 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.2357 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.2208 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 10.9175 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.5423 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6476 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -178.6194 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.5141 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.5681 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.6514 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.5778 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.4946 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -23.3505 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 98.2401 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -146.4802 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 158.4452 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -79.9642 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 35.3155 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.5442 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 156.1809 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -88.1637 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -88.1475 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 35.4892 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 151.1446 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 156.1821 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -80.1811 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 35.4743 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -23.3296 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 158.4454 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -146.4669 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 35.3081 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 98.2664 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -79.9586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453159 -0.299701 0.112609 2 6 0 0.002101 -0.293689 -0.052834 3 6 0 0.689628 0.858448 -0.013636 4 6 0 0.015346 2.177440 0.233284 5 6 0 -1.481809 2.175913 -0.129445 6 6 0 -2.147999 0.848600 0.093651 7 1 0 -1.929953 -1.266839 0.251554 8 1 0 0.485032 -1.255208 -0.208491 9 1 0 1.769913 0.895985 -0.127421 10 1 0 0.137606 2.429145 1.309607 11 1 0 -2.000560 2.968093 0.444627 12 1 0 -3.228421 0.877382 0.207950 13 1 0 -1.605585 2.446380 -1.201100 14 1 0 0.528914 2.983075 -0.326486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464646 0.000000 3 C 2.439013 1.342255 0.000000 4 C 2.882238 2.487673 1.501787 0.000000 5 C 2.487584 2.882151 2.542492 1.540470 0.000000 6 C 1.342296 2.439101 2.839672 2.542710 1.501779 7 H 1.087195 2.184607 3.383693 3.955702 3.492640 8 H 2.184647 1.087185 2.132457 3.492684 3.955668 9 H 3.446081 2.132146 1.086909 2.202439 3.494555 10 H 3.377860 3.047693 2.126685 1.112104 2.181171 11 H 3.329919 3.859707 3.449307 2.175702 1.107344 12 H 2.132175 3.446112 3.924355 3.494684 2.202424 13 H 3.047954 3.378039 3.033085 2.181101 1.112168 14 H 3.859797 3.330105 2.153542 1.107313 2.175625 6 7 8 9 10 6 C 0.000000 7 H 2.132501 0.000000 8 H 3.383807 2.458441 0.000000 9 H 3.924430 4.302376 2.507014 0.000000 10 H 3.033259 4.365155 3.999973 2.660837 0.000000 11 H 2.153409 4.239919 4.943785 4.340200 2.368631 12 H 1.086832 2.507110 4.302452 5.009606 3.866750 13 H 2.126851 4.000426 4.365513 3.866587 3.056577 14 H 3.449400 4.943877 4.240152 2.436319 1.771090 11 12 13 14 11 H 0.000000 12 H 2.436130 0.000000 13 H 1.771047 2.660972 0.000000 14 H 2.644443 4.340176 2.368349 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 -1.271568 0.727438 0.080171 2 6 0 -1.271029 -0.728406 -0.080162 3 6 0 -0.120484 -1.418993 -0.048757 4 6 0 1.202499 -0.747518 0.184054 5 6 0 1.201866 0.748351 -0.183949 6 6 0 -0.121575 1.419010 0.048559 7 1 0 -2.236118 1.207406 0.226006 8 1 0 -2.235218 -1.209206 -0.225566 9 1 0 -0.086931 -2.499771 -0.159044 10 1 0 1.463422 -0.866690 1.258527 11 1 0 2.000540 1.266913 0.381227 12 1 0 -0.088807 2.499743 0.158770 13 1 0 1.463138 0.867603 -1.258394 14 1 0 2.001713 -1.265290 -0.381022 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0835030 5.0086075 2.6460555 ********************************************************************** 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 -- -1.07515 -0.95094 -0.94716 -0.79634 -0.75836 Alpha occ. eigenvalues -- -0.63245 -0.60659 -0.55679 -0.53175 -0.51211 Alpha occ. eigenvalues -- -0.48651 -0.46490 -0.42932 -0.41364 -0.41197 Alpha occ. eigenvalues -- -0.32407 Alpha virt. eigenvalues -- 0.02135 0.07995 0.14678 0.15498 0.17008 Alpha virt. eigenvalues -- 0.18076 0.20109 0.21098 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22418 0.22949 0.23262 0.23622 0.24157 Alpha virt. eigenvalues -- 0.24176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166892 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166914 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130118 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257067 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257081 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130126 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858564 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858554 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866065 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856235 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865046 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866060 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856237 0.000000 14 H 0.000000 0.865040 Mulliken charges: 1 1 C -0.166892 2 C -0.166914 3 C -0.130118 4 C -0.257067 5 C -0.257081 6 C -0.130126 7 H 0.141436 8 H 0.141446 9 H 0.133935 10 H 0.143765 11 H 0.134954 12 H 0.133940 13 H 0.143763 14 H 0.134960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025456 2 C -0.025468 3 C 0.003817 4 C 0.021657 5 C 0.021636 6 C 0.003814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7513 Y= 0.0001 Z= 0.0004 Tot= 0.7513 N-N= 1.329105046709D+02 E-N=-2.262855097206D+02 KE=-1.967730085711D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C6H8|QL2415|15-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.4531589601,-0.2997007712,0.1126087933|C,0.00210114 82,-0.2936886347,-0.0528336467|C,0.6896281795,0.8584484403,-0.01363562 13|C,0.0153461411,2.1774398463,0.233283669|C,-1.4818093154,2.175913353 9,-0.1294450654|C,-2.1479988584,0.8486003258,0.0936511909|H,-1.9299530 48,-1.2668385363,0.2515540499|H,0.4850324046,-1.2552078389,-0.20849073 12|H,1.7699127595,0.8959852315,-0.1274214682|H,0.137606498,2.429145094 5,1.3096073955|H,-2.0005603537,2.9680932451,0.4446271374|H,-3.22842062 83,0.8773823319,0.2079501242|H,-1.6055850394,2.4463801548,-1.201099905 4|H,0.5289140624,2.9830752368,-0.326485552||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0310462|RMSD=9.229e-009|RMSF=3.301e-005|Dipole=-0.000870 5,0.2955808,0.0027867|PG=C01 [X(C6H8)]||@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 17:40:51 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\ring_op.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4531589601,-0.2997007712,0.1126087933 C,0,0.0021011482,-0.2936886347,-0.0528336467 C,0,0.6896281795,0.8584484403,-0.0136356213 C,0,0.0153461411,2.1774398463,0.233283669 C,0,-1.4818093154,2.1759133539,-0.1294450654 C,0,-2.1479988584,0.8486003258,0.0936511909 H,0,-1.929953048,-1.2668385363,0.2515540499 H,0,0.4850324046,-1.2552078389,-0.2084907312 H,0,1.7699127595,0.8959852315,-0.1274214682 H,0,0.137606498,2.4291450945,1.3096073955 H,0,-2.0005603537,2.9680932451,0.4446271374 H,0,-3.2284206283,0.8773823319,0.2079501242 H,0,-1.6055850394,2.4463801548,-1.2010999054 H,0,0.5289140624,2.9830752368,-0.326485552 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4646 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5018 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5405 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1121 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1073 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5018 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1073 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1122 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6123 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9898 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.3978 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6079 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9941 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.3979 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9179 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.3902 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6664 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3768 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.9719 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.3435 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5701 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.4172 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.8785 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3922 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.4213 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.561 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.3317 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.9816 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.8683 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9083 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.396 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6709 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 10.626 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.2357 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.2208 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 10.9175 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.5423 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6476 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -178.6194 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.5141 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.5681 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.6514 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.5778 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.4946 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -23.3505 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 98.2401 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -146.4802 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 158.4452 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -79.9642 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 35.3155 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 32.5442 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 156.1809 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -88.1637 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -88.1475 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 35.4892 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 151.1446 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 156.1821 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -80.1811 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 35.4743 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -23.3296 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 158.4454 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -146.4669 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 35.3081 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 98.2664 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -79.9586 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 -1.453159 -0.299701 0.112609 2 6 0 0.002101 -0.293689 -0.052834 3 6 0 0.689628 0.858448 -0.013636 4 6 0 0.015346 2.177440 0.233284 5 6 0 -1.481809 2.175913 -0.129445 6 6 0 -2.147999 0.848600 0.093651 7 1 0 -1.929953 -1.266839 0.251554 8 1 0 0.485032 -1.255208 -0.208491 9 1 0 1.769913 0.895985 -0.127421 10 1 0 0.137606 2.429145 1.309607 11 1 0 -2.000560 2.968093 0.444627 12 1 0 -3.228421 0.877382 0.207950 13 1 0 -1.605585 2.446380 -1.201100 14 1 0 0.528914 2.983075 -0.326486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464646 0.000000 3 C 2.439013 1.342255 0.000000 4 C 2.882238 2.487673 1.501787 0.000000 5 C 2.487584 2.882151 2.542492 1.540470 0.000000 6 C 1.342296 2.439101 2.839672 2.542710 1.501779 7 H 1.087195 2.184607 3.383693 3.955702 3.492640 8 H 2.184647 1.087185 2.132457 3.492684 3.955668 9 H 3.446081 2.132146 1.086909 2.202439 3.494555 10 H 3.377860 3.047693 2.126685 1.112104 2.181171 11 H 3.329919 3.859707 3.449307 2.175702 1.107344 12 H 2.132175 3.446112 3.924355 3.494684 2.202424 13 H 3.047954 3.378039 3.033085 2.181101 1.112168 14 H 3.859797 3.330105 2.153542 1.107313 2.175625 6 7 8 9 10 6 C 0.000000 7 H 2.132501 0.000000 8 H 3.383807 2.458441 0.000000 9 H 3.924430 4.302376 2.507014 0.000000 10 H 3.033259 4.365155 3.999973 2.660837 0.000000 11 H 2.153409 4.239919 4.943785 4.340200 2.368631 12 H 1.086832 2.507110 4.302452 5.009606 3.866750 13 H 2.126851 4.000426 4.365513 3.866587 3.056577 14 H 3.449400 4.943877 4.240152 2.436319 1.771090 11 12 13 14 11 H 0.000000 12 H 2.436130 0.000000 13 H 1.771047 2.660972 0.000000 14 H 2.644443 4.340176 2.368349 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 -1.271568 0.727438 0.080171 2 6 0 -1.271029 -0.728406 -0.080162 3 6 0 -0.120484 -1.418993 -0.048757 4 6 0 1.202499 -0.747518 0.184054 5 6 0 1.201866 0.748351 -0.183949 6 6 0 -0.121575 1.419010 0.048559 7 1 0 -2.236118 1.207406 0.226006 8 1 0 -2.235218 -1.209206 -0.225566 9 1 0 -0.086931 -2.499771 -0.159044 10 1 0 1.463422 -0.866690 1.258527 11 1 0 2.000540 1.266913 0.381227 12 1 0 -0.088807 2.499743 0.158770 13 1 0 1.463138 0.867603 -1.258394 14 1 0 2.001713 -1.265290 -0.381022 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0835030 5.0086075 2.6460555 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 132.9105046709 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\ql2415\Desktop\computational\Ex2\endo\ring_op.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=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310462435313E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 1.0016 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=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.13D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.03D-03 Max=6.81D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.16D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.73D-08 Max=1.13D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=1.67D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.27 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 -- -1.07515 -0.95094 -0.94716 -0.79634 -0.75836 Alpha occ. eigenvalues -- -0.63245 -0.60659 -0.55679 -0.53175 -0.51211 Alpha occ. eigenvalues -- -0.48651 -0.46490 -0.42932 -0.41364 -0.41197 Alpha occ. eigenvalues -- -0.32407 Alpha virt. eigenvalues -- 0.02135 0.07995 0.14678 0.15498 0.17008 Alpha virt. eigenvalues -- 0.18076 0.20109 0.21098 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22418 0.22949 0.23262 0.23622 0.24157 Alpha virt. eigenvalues -- 0.24176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166892 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166914 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130118 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257067 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257081 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130126 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858564 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858554 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866065 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856235 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865046 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866060 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856237 0.000000 14 H 0.000000 0.865040 Mulliken charges: 1 1 C -0.166892 2 C -0.166914 3 C -0.130118 4 C -0.257067 5 C -0.257081 6 C -0.130126 7 H 0.141436 8 H 0.141446 9 H 0.133935 10 H 0.143765 11 H 0.134954 12 H 0.133940 13 H 0.143763 14 H 0.134960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025456 2 C -0.025468 3 C 0.003817 4 C 0.021657 5 C 0.021636 6 C 0.003814 APT charges: 1 1 C -0.193129 2 C -0.193179 3 C -0.114343 4 C -0.292248 5 C -0.292264 6 C -0.114383 7 H 0.161450 8 H 0.161467 9 H 0.156595 10 H 0.141418 11 H 0.140282 12 H 0.156618 13 H 0.141423 14 H 0.140294 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031679 2 C -0.031712 3 C 0.042253 4 C -0.010536 5 C -0.010559 6 C 0.042235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7513 Y= 0.0001 Z= 0.0004 Tot= 0.7513 N-N= 1.329105046709D+02 E-N=-2.262855097132D+02 KE=-1.967730085834D+01 Exact polarizability: 58.340 0.003 57.155 -0.004 0.102 20.313 Approx polarizability: 45.765 0.004 38.551 -0.003 0.672 13.664 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 --- -4.3353 -3.4191 -0.5264 0.0075 0.0282 1.3872 Low frequencies --- 119.8530 268.2119 437.7200 Diagonal vibrational polarizability: 2.9452652 1.9996472 7.3838553 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 -- 119.8530 268.2119 437.7200 Red. masses -- 1.7157 2.1101 1.9537 Frc consts -- 0.0145 0.0894 0.2205 IR Inten -- 0.4856 0.3583 0.1411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 0.01 -0.01 0.12 0.01 -0.02 0.17 2 6 -0.02 -0.01 0.08 -0.01 -0.01 0.12 0.01 0.02 -0.17 3 6 -0.02 0.00 0.06 0.01 0.00 -0.18 -0.02 -0.01 0.12 4 6 0.03 -0.04 -0.14 -0.03 0.00 0.05 0.00 -0.01 0.00 5 6 0.03 0.04 0.14 0.03 0.00 0.05 0.00 0.01 0.00 6 6 -0.02 0.00 -0.06 -0.01 0.00 -0.18 -0.02 0.01 -0.12 7 1 -0.03 0.03 -0.23 0.03 0.00 0.18 0.04 -0.08 0.55 8 1 -0.03 -0.03 0.23 -0.03 0.00 0.18 0.04 0.08 -0.55 9 1 -0.05 -0.02 0.17 0.04 0.04 -0.49 -0.03 -0.02 0.21 10 1 0.28 -0.25 -0.22 -0.29 0.03 0.12 0.21 -0.04 -0.07 11 1 -0.12 -0.04 0.42 -0.10 0.00 0.26 -0.12 0.01 0.18 12 1 -0.05 0.02 -0.17 -0.04 0.04 -0.49 -0.03 0.02 -0.21 13 1 0.28 0.25 0.22 0.29 0.03 0.12 0.21 0.04 0.07 14 1 -0.12 0.04 -0.42 0.10 0.00 0.26 -0.12 -0.01 -0.18 4 5 6 A A A Frequencies -- 494.0176 550.5820 711.5896 Red. masses -- 3.7326 5.9401 1.3238 Frc consts -- 0.5367 1.0609 0.3949 IR Inten -- 7.2989 0.4997 88.7011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.14 0.02 -0.22 -0.03 0.01 0.07 -0.05 0.02 2 6 0.15 0.14 0.02 -0.22 0.03 -0.01 -0.07 -0.05 0.02 3 6 0.11 0.05 -0.03 0.00 0.37 0.01 -0.03 0.03 0.01 4 6 0.17 -0.17 0.06 0.19 0.05 0.04 -0.01 0.03 0.06 5 6 -0.17 -0.17 0.06 0.19 -0.05 -0.04 0.01 0.03 0.06 6 6 -0.11 0.05 -0.03 0.00 -0.37 -0.01 0.03 0.03 0.01 7 1 -0.20 0.06 -0.10 -0.09 0.19 0.07 0.06 0.01 -0.26 8 1 0.20 0.06 -0.10 -0.09 -0.19 -0.07 -0.06 0.01 -0.26 9 1 -0.05 0.06 -0.26 0.06 0.36 -0.12 0.08 0.07 -0.36 10 1 0.34 -0.31 -0.02 0.23 0.01 0.02 0.30 -0.19 -0.07 11 1 -0.13 -0.05 -0.12 0.05 0.15 -0.02 0.19 0.10 -0.30 12 1 0.05 0.06 -0.26 0.06 -0.36 0.12 -0.08 0.07 -0.36 13 1 -0.34 -0.31 -0.02 0.23 -0.01 -0.02 -0.30 -0.19 -0.07 14 1 0.13 -0.05 -0.12 0.05 -0.15 0.02 -0.19 0.10 -0.30 7 8 9 A A A Frequencies -- 794.9905 824.6268 897.4094 Red. masses -- 1.4099 1.2474 3.1195 Frc consts -- 0.5250 0.4998 1.4802 IR Inten -- 37.7904 1.2128 2.3114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.05 0.01 0.01 -0.06 0.15 -0.09 0.00 2 6 0.05 0.03 0.05 0.01 -0.01 0.06 -0.15 -0.09 0.00 3 6 0.00 -0.06 0.06 0.00 -0.02 0.05 0.01 0.18 0.05 4 6 -0.03 0.01 -0.06 -0.02 0.00 0.06 0.13 -0.09 -0.06 5 6 0.03 0.01 -0.06 -0.02 0.00 -0.06 -0.13 -0.09 -0.06 6 6 0.00 -0.06 0.06 0.00 0.02 -0.05 -0.01 0.18 0.05 7 1 -0.10 0.10 -0.54 0.02 -0.02 0.16 0.11 -0.09 -0.19 8 1 0.10 0.10 -0.54 0.02 0.02 -0.16 -0.11 -0.09 -0.19 9 1 -0.01 -0.02 -0.27 0.07 0.05 -0.60 0.04 0.17 -0.05 10 1 -0.11 0.26 0.01 0.22 -0.01 -0.02 -0.09 0.22 0.06 11 1 -0.02 -0.09 0.11 -0.14 -0.01 0.14 -0.26 -0.27 0.34 12 1 0.01 -0.02 -0.27 0.07 -0.05 0.60 -0.04 0.17 -0.05 13 1 0.11 0.26 0.01 0.22 0.01 0.02 0.09 0.22 0.06 14 1 0.02 -0.09 0.11 -0.14 0.01 -0.14 0.26 -0.27 0.34 10 11 12 A A A Frequencies -- 949.3731 952.7742 977.7406 Red. masses -- 1.3630 1.6747 2.3294 Frc consts -- 0.7238 0.8957 1.3120 IR Inten -- 0.9258 1.0084 6.0719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 -0.03 0.02 -0.12 0.03 0.01 -0.10 2 6 0.02 0.01 -0.08 -0.03 -0.02 0.12 0.03 -0.01 0.10 3 6 -0.01 -0.02 0.09 -0.03 -0.03 0.00 0.07 0.08 -0.06 4 6 0.00 0.00 -0.01 0.07 -0.06 -0.06 -0.13 0.13 -0.01 5 6 0.00 0.00 -0.01 0.07 0.06 0.06 -0.13 -0.13 0.01 6 6 0.01 -0.02 0.09 -0.03 0.03 0.00 0.07 -0.08 0.06 7 1 0.03 -0.05 0.43 0.02 -0.07 0.57 0.13 0.05 0.39 8 1 -0.03 -0.06 0.43 0.02 0.07 -0.57 0.13 -0.05 -0.39 9 1 0.03 0.04 -0.50 -0.12 -0.04 0.03 0.26 0.05 0.30 10 1 0.04 0.17 0.00 -0.21 0.00 0.03 0.00 0.00 -0.04 11 1 0.03 -0.09 0.04 0.19 0.09 -0.19 -0.12 -0.25 0.17 12 1 -0.03 0.04 -0.50 -0.12 0.04 -0.04 0.26 -0.05 -0.29 13 1 -0.04 0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 0.04 14 1 -0.03 -0.09 0.04 0.19 -0.09 0.19 -0.12 0.25 -0.17 13 14 15 A A A Frequencies -- 1034.0649 1045.0907 1076.1415 Red. masses -- 2.1965 1.7773 2.4768 Frc consts -- 1.3838 1.1437 1.6900 IR Inten -- 1.4538 13.8865 1.8474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.05 -0.05 -0.02 0.01 -0.12 0.18 0.04 2 6 -0.01 0.00 0.05 0.05 -0.02 0.01 -0.12 -0.18 -0.04 3 6 -0.02 -0.03 -0.13 0.06 0.11 0.01 0.00 -0.11 -0.02 4 6 0.04 -0.06 0.16 -0.13 -0.03 -0.01 0.06 0.04 0.01 5 6 0.04 0.06 -0.16 0.13 -0.03 -0.01 0.06 -0.04 -0.01 6 6 -0.02 0.03 0.13 -0.06 0.11 0.01 0.00 0.11 0.02 7 1 -0.05 -0.11 0.08 -0.22 -0.35 -0.02 -0.08 0.23 0.01 8 1 -0.05 0.10 -0.08 0.22 -0.35 -0.02 -0.08 -0.23 -0.01 9 1 -0.21 -0.08 0.34 0.10 0.08 0.03 0.56 -0.10 0.08 10 1 0.40 -0.09 0.01 -0.10 -0.08 -0.01 0.15 0.05 -0.02 11 1 -0.22 0.14 0.16 0.34 -0.37 -0.05 0.09 -0.08 -0.01 12 1 -0.21 0.08 -0.34 -0.10 0.08 0.03 0.56 0.10 -0.08 13 1 0.40 0.09 -0.01 0.10 -0.08 -0.01 0.15 -0.05 0.02 14 1 -0.22 -0.14 -0.16 -0.34 -0.37 -0.05 0.09 0.08 0.01 16 17 18 A A A Frequencies -- 1132.2432 1147.1048 1174.1383 Red. masses -- 1.1549 1.1379 1.2081 Frc consts -- 0.8723 0.8822 0.9813 IR Inten -- 5.2551 2.0175 0.1139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.03 0.01 2 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.03 -0.01 3 6 0.00 0.02 0.06 -0.01 0.00 -0.02 0.04 0.01 0.00 4 6 -0.02 0.00 -0.05 0.00 0.04 -0.06 -0.04 -0.07 0.00 5 6 0.02 0.00 -0.05 0.00 -0.04 0.06 -0.04 0.07 0.00 6 6 0.00 0.02 0.06 -0.01 0.00 0.02 0.04 -0.01 0.00 7 1 -0.05 -0.08 -0.02 -0.05 -0.13 -0.01 0.28 0.58 0.03 8 1 0.05 -0.08 -0.02 -0.05 0.13 0.01 0.28 -0.57 -0.03 9 1 0.04 0.03 -0.11 0.09 0.00 0.01 -0.09 -0.01 0.00 10 1 -0.34 -0.48 -0.01 0.11 0.45 -0.03 -0.05 0.03 0.01 11 1 -0.21 0.29 0.02 -0.24 0.44 -0.04 -0.14 0.22 0.01 12 1 -0.04 0.03 -0.11 0.09 0.00 -0.01 -0.09 0.01 0.00 13 1 0.34 -0.48 -0.01 0.11 -0.45 0.03 -0.05 -0.03 -0.01 14 1 0.21 0.29 0.02 -0.24 -0.44 0.04 -0.14 -0.22 -0.01 19 20 21 A A A Frequencies -- 1202.6194 1210.7359 1262.3273 Red. masses -- 1.0215 1.0492 1.1155 Frc consts -- 0.8704 0.9062 1.0473 IR Inten -- 1.1039 3.4417 16.8662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 4 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.06 0.03 -0.02 5 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.06 0.03 -0.02 6 6 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 7 1 0.16 0.33 0.03 -0.06 -0.14 -0.01 -0.01 -0.02 0.00 8 1 -0.16 0.33 0.03 -0.06 0.14 0.01 0.01 -0.02 0.00 9 1 0.57 0.01 0.05 0.32 0.02 0.02 -0.04 -0.01 0.00 10 1 -0.03 -0.10 -0.01 -0.28 -0.39 0.05 0.43 -0.21 -0.16 11 1 0.05 -0.14 0.04 -0.21 0.30 0.02 -0.20 -0.10 0.43 12 1 -0.57 0.01 0.05 0.32 -0.02 -0.02 0.04 -0.01 0.00 13 1 0.03 -0.10 -0.01 -0.28 0.39 -0.05 -0.43 -0.21 -0.16 14 1 -0.05 -0.14 0.04 -0.21 -0.30 -0.02 0.20 -0.10 0.43 22 23 24 A A A Frequencies -- 1266.2715 1301.9131 1311.5894 Red. masses -- 1.1001 2.5231 1.2960 Frc consts -- 1.0393 2.5197 1.3136 IR Inten -- 35.9865 11.0855 0.8624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.03 0.06 0.01 2 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 0.06 0.01 3 6 0.00 0.00 0.00 -0.04 -0.07 0.00 -0.08 -0.02 -0.01 4 6 0.05 -0.03 0.02 0.10 0.23 0.00 -0.01 -0.04 0.01 5 6 0.05 0.03 -0.02 0.10 -0.23 0.00 0.01 -0.04 0.01 6 6 0.00 0.00 0.00 -0.04 0.07 0.00 0.08 -0.02 -0.01 7 1 -0.02 -0.03 0.00 0.12 0.24 0.03 -0.20 -0.41 -0.03 8 1 -0.02 0.03 0.00 0.12 -0.24 -0.03 0.21 -0.41 -0.03 9 1 0.00 0.00 0.00 -0.41 -0.06 -0.06 0.40 0.00 0.05 10 1 -0.36 0.30 0.14 -0.21 -0.27 0.03 0.11 0.18 -0.01 11 1 -0.16 -0.19 0.44 -0.19 0.17 0.08 -0.14 0.21 -0.01 12 1 0.00 0.00 0.00 -0.41 0.06 0.06 -0.40 0.00 0.05 13 1 -0.36 -0.30 -0.14 -0.21 0.27 -0.03 -0.11 0.18 -0.01 14 1 -0.16 0.19 -0.44 -0.19 -0.17 -0.08 0.14 0.21 -0.01 25 26 27 A A A Frequencies -- 1353.5587 1376.4572 1755.3167 Red. masses -- 1.9344 2.4294 9.2185 Frc consts -- 2.0881 2.7119 16.7349 IR Inten -- 16.8180 1.5664 4.8108 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.02 0.20 0.02 0.31 0.31 0.00 2 6 -0.02 0.04 0.00 -0.02 -0.20 -0.02 0.31 -0.30 0.00 3 6 -0.08 -0.06 -0.01 0.14 0.04 0.02 -0.38 0.18 -0.02 4 6 0.14 0.11 0.00 -0.04 0.00 -0.01 0.04 0.00 0.01 5 6 -0.14 0.11 0.00 -0.04 0.00 0.01 0.04 0.00 -0.01 6 6 0.08 -0.06 -0.01 0.14 -0.04 -0.02 -0.39 -0.18 0.02 7 1 -0.13 -0.26 -0.02 -0.23 -0.29 -0.02 0.23 0.04 -0.02 8 1 0.13 -0.26 -0.02 -0.23 0.29 0.02 0.22 -0.04 0.02 9 1 0.04 -0.03 -0.01 -0.52 -0.01 -0.05 0.00 0.18 0.03 10 1 -0.14 -0.31 0.01 -0.06 -0.07 0.01 0.06 0.05 -0.04 11 1 0.20 -0.45 0.09 -0.08 0.10 0.00 0.10 -0.14 -0.06 12 1 -0.04 -0.03 -0.01 -0.52 0.01 0.05 0.00 -0.18 -0.03 13 1 0.14 -0.31 0.01 -0.06 0.07 -0.01 0.06 -0.06 0.04 14 1 -0.20 -0.45 0.09 -0.08 -0.10 0.00 0.10 0.14 0.06 28 29 30 A A A Frequencies -- 1776.8127 2657.2131 2675.7123 Red. masses -- 9.0382 1.0775 1.0881 Frc consts -- 16.8119 4.4826 4.5897 IR Inten -- 3.3444 1.7572 78.9274 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.00 0.00 -0.02 0.01 0.05 -0.02 0.01 0.06 5 6 0.05 0.00 0.00 -0.02 -0.01 -0.05 0.02 0.01 0.06 6 6 -0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 10 1 -0.05 -0.05 0.03 -0.15 0.07 -0.53 -0.15 0.07 -0.50 11 1 0.08 -0.09 -0.07 0.33 0.21 0.20 -0.35 -0.23 -0.22 12 1 0.05 -0.19 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.05 -0.05 0.03 -0.16 -0.07 0.53 0.15 0.07 -0.49 14 1 -0.08 -0.09 -0.07 0.32 -0.21 -0.20 0.36 -0.23 -0.22 31 32 33 A A A Frequencies -- 2737.0035 2738.0263 2748.4170 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6434 4.6194 4.7585 IR Inten -- 16.6326 54.9068 79.8468 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 0.03 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 3 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 4 6 -0.03 0.02 -0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 5 6 0.03 0.03 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.04 0.00 7 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.36 0.18 0.05 8 1 0.00 0.00 0.00 0.03 0.01 0.00 0.37 0.18 0.06 9 1 0.00 0.05 0.00 0.00 0.08 0.01 0.02 -0.58 -0.06 10 1 0.10 -0.04 0.44 0.10 -0.04 0.45 0.00 0.00 0.02 11 1 -0.39 -0.25 -0.29 0.37 0.24 0.27 -0.04 -0.02 -0.03 12 1 0.00 0.06 0.01 0.00 -0.07 -0.01 -0.02 -0.55 -0.06 13 1 -0.11 -0.05 0.48 0.09 0.04 -0.40 0.00 0.00 0.01 14 1 0.35 -0.22 -0.25 0.41 -0.27 -0.30 0.04 -0.03 -0.03 34 35 36 A A A Frequencies -- 2751.9874 2759.9884 2769.1913 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8856 IR Inten -- 70.0279 93.1973 68.0944 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.04 0.02 0.01 -0.05 0.02 0.01 2 6 0.02 0.00 0.00 0.04 0.02 0.01 -0.05 -0.02 -0.01 3 6 0.01 -0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 7 1 -0.32 0.16 0.05 0.51 -0.25 -0.08 0.54 -0.27 -0.08 8 1 -0.30 -0.15 -0.05 -0.51 -0.25 -0.08 0.54 0.27 0.08 9 1 -0.02 0.60 0.06 0.02 -0.40 -0.04 -0.01 0.34 0.04 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 11 1 -0.04 -0.02 -0.03 -0.03 -0.02 -0.02 -0.04 -0.03 -0.03 12 1 -0.02 -0.61 -0.06 -0.02 -0.41 -0.04 -0.01 -0.35 -0.04 13 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.03 14 1 -0.04 0.02 0.03 0.02 -0.02 -0.02 -0.04 0.03 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.01921 360.32794 682.04964 X 1.00000 0.00075 -0.00001 Y -0.00075 1.00000 0.00135 Z 0.00001 -0.00135 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24397 0.24037 0.12699 Rotational constants (GHZ): 5.08350 5.00861 2.64606 Zero-point vibrational energy 300518.8 (Joules/Mol) 71.82571 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.44 385.90 629.78 710.78 792.16 (Kelvin) 1023.82 1143.81 1186.45 1291.17 1365.93 1370.83 1406.75 1487.79 1503.65 1548.33 1629.04 1650.43 1689.32 1730.30 1741.98 1816.21 1821.88 1873.16 1887.08 1947.47 1980.41 2525.51 2556.43 3823.13 3849.75 3937.93 3939.40 3954.35 3959.49 3971.00 3984.24 Zero-point correction= 0.114462 (Hartree/Particle) Thermal correction to Energy= 0.119841 Thermal correction to Enthalpy= 0.120785 Thermal correction to Gibbs Free Energy= 0.085827 Sum of electronic and zero-point Energies= 0.145508 Sum of electronic and thermal Energies= 0.150887 Sum of electronic and thermal Enthalpies= 0.151831 Sum of electronic and thermal Free Energies= 0.116873 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.282 73.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.424 14.321 8.551 Vibration 1 0.609 1.933 3.103 Vibration 2 0.673 1.732 1.608 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.263 0.673 Vibration 5 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.333053D-39 -39.477487 -90.900273 Total V=0 0.148272D+14 13.171059 30.327484 Vib (Bot) 0.111862D-51 -51.951316 -119.622326 Vib (Bot) 1 0.170513D+01 0.231757 0.533639 Vib (Bot) 2 0.721210D+00 -0.141938 -0.326824 Vib (Bot) 3 0.395651D+00 -0.402688 -0.927222 Vib (Bot) 4 0.334449D+00 -0.475670 -1.095271 Vib (Bot) 5 0.284871D+00 -0.545352 -1.255719 Vib (V=0) 0.498001D+01 0.697230 1.605431 Vib (V=0) 1 0.227692D+01 0.357348 0.822825 Vib (V=0) 2 0.137758D+01 0.139116 0.320327 Vib (V=0) 3 0.113760D+01 0.055991 0.128925 Vib (V=0) 4 0.110154D+01 0.042002 0.096714 Vib (V=0) 5 0.107546D+01 0.031593 0.072746 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105738D+06 5.024229 11.568715 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048348 -0.000001968 0.000017975 2 6 0.000010185 -0.000011785 -0.000001989 3 6 0.000050669 0.000025372 -0.000001479 4 6 0.000057197 0.000003987 0.000058640 5 6 -0.000101228 0.000073986 -0.000092284 6 6 0.000055436 -0.000018435 0.000013428 7 1 -0.000001110 0.000001079 -0.000016159 8 1 -0.000004190 -0.000003499 -0.000001866 9 1 -0.000011590 0.000006295 -0.000004291 10 1 -0.000014919 -0.000014517 -0.000007445 11 1 0.000012531 -0.000014097 0.000018812 12 1 -0.000018347 0.000004613 0.000003010 13 1 0.000010266 -0.000037860 0.000031569 14 1 0.000003447 -0.000013171 -0.000017922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101228 RMS 0.000033014 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062370 RMS 0.000013382 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 --- 0.00096 0.00604 0.00996 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03325 0.03353 0.03561 Eigenvalues --- 0.03937 0.07341 0.07929 0.07932 0.09536 Eigenvalues --- 0.10346 0.10565 0.10714 0.10908 0.14473 Eigenvalues --- 0.14635 0.15896 0.24755 0.25231 0.25327 Eigenvalues --- 0.25399 0.26480 0.27523 0.27751 0.28135 Eigenvalues --- 0.34125 0.37322 0.39330 0.42075 0.67516 Eigenvalues --- 0.72979 Angle between quadratic step and forces= 78.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085249 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76778 0.00003 0.00000 0.00012 0.00012 2.76790 R2 2.53657 -0.00001 0.00000 -0.00003 -0.00003 2.53654 R3 2.05450 0.00000 0.00000 -0.00003 -0.00003 2.05447 R4 2.53650 0.00003 0.00000 0.00005 0.00005 2.53654 R5 2.05448 0.00000 0.00000 -0.00001 -0.00001 2.05447 R6 2.83797 0.00000 0.00000 0.00005 0.00005 2.83801 R7 2.05396 -0.00001 0.00000 -0.00008 -0.00008 2.05388 R8 2.91107 0.00006 0.00000 0.00026 0.00026 2.91133 R9 2.10157 -0.00001 0.00000 -0.00009 -0.00009 2.10148 R10 2.09252 0.00000 0.00000 -0.00003 -0.00003 2.09249 R11 2.83795 0.00000 0.00000 0.00006 0.00006 2.83801 R12 2.09258 -0.00001 0.00000 -0.00009 -0.00009 2.09249 R13 2.10169 -0.00004 0.00000 -0.00021 -0.00021 2.10148 R14 2.05381 0.00002 0.00000 0.00007 0.00007 2.05388 A1 2.10508 0.00000 0.00000 -0.00009 -0.00009 2.10500 A2 2.04186 0.00000 0.00000 0.00002 0.00002 2.04187 A3 2.13624 0.00000 0.00000 0.00007 0.00007 2.13631 A4 2.10500 0.00000 0.00000 -0.00001 -0.00001 2.10500 A5 2.04193 -0.00001 0.00000 -0.00006 -0.00006 2.04187 A6 2.13625 0.00000 0.00000 0.00007 0.00007 2.13631 A7 2.12787 -0.00001 0.00000 -0.00019 -0.00019 2.12768 A8 2.13611 0.00001 0.00000 0.00014 0.00014 2.13625 A9 2.01876 0.00000 0.00000 0.00006 0.00006 2.01882 A10 1.97880 0.00001 0.00000 -0.00018 -0.00018 1.97861 A11 1.88447 0.00000 0.00000 0.00008 0.00008 1.88455 A12 1.92586 -0.00002 0.00000 -0.00009 -0.00009 1.92577 A13 1.91236 -0.00001 0.00000 -0.00012 -0.00012 1.91224 A14 1.90969 0.00000 0.00000 -0.00004 -0.00004 1.90965 A15 1.84793 0.00001 0.00000 0.00040 0.00040 1.84832 A16 1.97907 -0.00002 0.00000 -0.00045 -0.00045 1.97861 A17 1.90976 0.00000 0.00000 -0.00011 -0.00011 1.90965 A18 1.91220 0.00001 0.00000 0.00004 0.00004 1.91224 A19 1.92565 0.00001 0.00000 0.00012 0.00012 1.92577 A20 1.88463 0.00000 0.00000 -0.00009 -0.00009 1.88455 A21 1.84775 0.00001 0.00000 0.00057 0.00057 1.84832 A22 2.12770 0.00002 0.00000 -0.00002 -0.00002 2.12768 A23 2.13621 0.00000 0.00000 0.00004 0.00004 2.13625 A24 2.01884 -0.00001 0.00000 -0.00002 -0.00002 2.01882 D1 0.18546 0.00000 0.00000 0.00050 0.00050 0.18596 D2 -2.95372 0.00000 0.00000 0.00054 0.00054 -2.95318 D3 -2.95346 0.00000 0.00000 0.00028 0.00028 -2.95318 D4 0.19055 0.00000 0.00000 0.00032 0.00032 0.19086 D5 0.02692 0.00001 0.00000 0.00040 0.00040 0.02732 D6 3.13544 0.00000 0.00000 0.00015 0.00015 3.13560 D7 -3.11750 0.00001 0.00000 0.00064 0.00064 -3.11686 D8 -0.00897 0.00001 0.00000 0.00039 0.00039 -0.00858 D9 0.02737 0.00000 0.00000 -0.00005 -0.00005 0.02732 D10 3.13551 0.00000 0.00000 0.00009 0.00009 3.13560 D11 -3.11677 0.00000 0.00000 -0.00009 -0.00009 -3.11686 D12 -0.00863 0.00000 0.00000 0.00005 0.00005 -0.00858 D13 -0.40754 0.00000 0.00000 -0.00116 -0.00116 -0.40870 D14 1.71461 0.00000 0.00000 -0.00138 -0.00138 1.71324 D15 -2.55656 0.00000 0.00000 -0.00091 -0.00091 -2.55747 D16 2.76539 0.00000 0.00000 -0.00129 -0.00129 2.76410 D17 -1.39564 -0.00001 0.00000 -0.00150 -0.00151 -1.39714 D18 0.61637 0.00000 0.00000 -0.00104 -0.00104 0.61534 D19 0.56800 0.00001 0.00000 0.00183 0.00183 0.56983 D20 2.72587 0.00000 0.00000 0.00158 0.00158 2.72745 D21 -1.53875 0.00002 0.00000 0.00222 0.00222 -1.53653 D22 -1.53846 0.00000 0.00000 0.00194 0.00194 -1.53653 D23 0.61940 -0.00001 0.00000 0.00168 0.00168 0.62109 D24 2.63797 0.00001 0.00000 0.00233 0.00233 2.64030 D25 2.72589 -0.00001 0.00000 0.00155 0.00155 2.72745 D26 -1.39943 -0.00002 0.00000 0.00130 0.00130 -1.39813 D27 0.61914 0.00000 0.00000 0.00194 0.00194 0.62109 D28 -0.40718 -0.00001 0.00000 -0.00153 -0.00153 -0.40871 D29 2.76539 0.00000 0.00000 -0.00130 -0.00130 2.76410 D30 -2.55633 0.00001 0.00000 -0.00114 -0.00114 -2.55747 D31 0.61624 0.00001 0.00000 -0.00091 -0.00091 0.61534 D32 1.71507 -0.00001 0.00000 -0.00183 -0.00183 1.71324 D33 -1.39554 0.00000 0.00000 -0.00160 -0.00160 -1.39714 Item Value Threshold Converged? 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I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 17:40:55 2017.