Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5308. 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 17-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.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 -10.17028 1.22291 0. C -8.77512 1.22291 0. C -10.17006 3.63909 -0.00168 C -10.86766 2.43089 -0.00068 H -10.72004 0.27059 0.00045 H -8.22561 0.2704 0.00132 H -10.72018 4.59137 -0.00263 H -11.96726 2.43107 -0.00086 C -8.77523 3.63917 -0.0012 C -8.07758 2.43066 0. C -8.00639 4.97039 -0.09245 H -7.88234 5.2409 -1.12023 H -8.55686 5.73562 0.41383 C -6.54032 2.42865 0.09177 H -6.13183 2.94043 -0.75447 H -6.18506 1.41943 0.10389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,6) 1.0997 estimate D2E/DX2 ! ! R5 R(2,10) 1.3947 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(3,9) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! R10 R(9,10) 1.3954 estimate D2E/DX2 ! ! R11 R(9,11) 1.54 estimate D2E/DX2 ! ! R12 R(10,14) 1.54 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.0086 estimate D2E/DX2 ! ! A6 A(6,2,10) 120.0106 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A8 A(4,3,9) 120.0047 estimate D2E/DX2 ! ! A9 A(7,3,9) 120.0113 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! A13 A(3,9,10) 119.994 estimate D2E/DX2 ! ! A14 A(3,9,11) 119.9521 estimate D2E/DX2 ! ! A15 A(10,9,11) 119.9397 estimate D2E/DX2 ! ! A16 A(2,10,9) 119.9942 estimate D2E/DX2 ! ! A17 A(2,10,14) 119.8752 estimate D2E/DX2 ! ! A18 A(9,10,14) 120.0164 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(9,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A22 A(10,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(10,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 0.0323 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D4 D(5,1,2,10) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,10,9) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,10,14) 176.0593 estimate D2E/DX2 ! ! D11 D(6,2,10,9) -179.9777 estimate D2E/DX2 ! ! D12 D(6,2,10,14) -3.8616 estimate D2E/DX2 ! ! D13 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D14 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D15 D(9,3,4,1) -0.0376 estimate D2E/DX2 ! ! D16 D(9,3,4,8) 179.9881 estimate D2E/DX2 ! ! D17 D(4,3,9,10) 0.0131 estimate D2E/DX2 ! ! D18 D(4,3,9,11) 176.126 estimate D2E/DX2 ! ! D19 D(7,3,9,10) -179.9995 estimate D2E/DX2 ! ! D20 D(7,3,9,11) -3.8866 estimate D2E/DX2 ! ! D21 D(3,9,10,2) 0.0341 estimate D2E/DX2 ! ! D22 D(3,9,10,14) -176.0765 estimate D2E/DX2 ! ! D23 D(11,9,10,2) -176.0793 estimate D2E/DX2 ! ! D24 D(11,9,10,14) 7.8102 estimate D2E/DX2 ! ! D25 D(3,9,11,12) -86.4345 estimate D2E/DX2 ! ! D26 D(3,9,11,13) 33.5655 estimate D2E/DX2 ! ! D27 D(10,9,11,12) 89.6805 estimate D2E/DX2 ! ! D28 D(10,9,11,13) -150.3195 estimate D2E/DX2 ! ! D29 D(2,10,14,15) 122.4853 estimate D2E/DX2 ! ! D30 D(2,10,14,16) 2.4853 estimate D2E/DX2 ! ! D31 D(9,10,14,15) -61.3995 estimate D2E/DX2 ! ! D32 D(9,10,14,16) 178.6005 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.170278 1.222910 0.000000 2 6 0 -8.775118 1.222910 0.000000 3 6 0 -10.170059 3.639092 -0.001678 4 6 0 -10.867660 2.430886 -0.000682 5 1 0 -10.720037 0.270593 0.000450 6 1 0 -8.225610 0.270397 0.001315 7 1 0 -10.720181 4.591373 -0.002631 8 1 0 -11.967264 2.431069 -0.000862 9 6 0 -8.775234 3.639170 -0.001199 10 6 0 -8.077580 2.430661 0.000000 11 6 0 -8.006393 4.970394 -0.092447 12 1 0 -7.882338 5.240901 -1.120229 13 1 0 -8.556860 5.735618 0.413831 14 6 0 -6.540318 2.428655 0.091772 15 1 0 -6.131830 2.940433 -0.754467 16 1 0 -6.185057 1.419426 0.103887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 1.099610 2.165553 3.413102 2.165331 0.000000 6 H 2.165414 1.099655 3.889601 3.412938 2.494427 7 H 3.413055 3.889707 1.099761 2.165516 4.320781 8 H 2.165365 3.413128 2.165471 1.099604 2.494641 9 C 2.790065 2.416260 1.394825 2.416236 3.889675 10 C 2.416205 1.394712 2.416356 2.790080 3.412986 11 C 4.328346 3.826633 2.542057 3.826796 5.427764 12 H 4.757503 4.265702 3.008424 4.249908 5.832016 13 H 4.810292 4.536896 2.677775 4.053748 5.892089 14 C 3.826075 2.540979 3.827389 4.328330 4.704851 15 H 4.452883 3.241308 4.166787 4.822439 5.361865 16 H 3.991416 2.599583 4.562708 4.791739 4.679377 6 7 8 9 10 6 H 0.000000 7 H 4.989362 0.000000 8 H 4.320704 2.494420 0.000000 9 C 3.413316 2.165528 3.412999 0.000000 10 C 2.165330 3.413506 3.889684 1.395427 0.000000 11 C 4.706041 2.741600 4.705854 1.540000 2.542412 12 H 5.107015 3.118376 5.082790 2.148263 3.031580 13 H 5.490769 2.482478 4.766851 2.148263 3.365072 14 C 2.739793 4.707177 5.427737 2.543391 1.540000 15 H 3.476236 4.933947 5.905901 2.836059 2.148263 16 H 2.344067 5.535336 5.870972 3.412818 2.148263 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.940025 3.343454 3.886666 0.000000 15 H 2.841302 2.913797 3.880561 1.070000 0.000000 16 H 3.995646 4.356936 4.934677 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876787 0.673589 0.039145 2 6 0 -0.679617 1.389771 0.020779 3 6 0 -0.637556 -1.399336 -0.033151 4 6 0 -1.855744 -0.720818 0.012025 5 1 0 -2.836882 1.208444 0.075087 6 1 0 -0.696567 2.489103 0.041392 7 1 0 -0.621262 -2.498777 -0.054111 8 1 0 -2.799203 -1.285442 0.026674 9 6 0 0.559354 -0.683383 -0.051993 10 6 0 0.538256 0.711631 -0.025378 11 6 0 1.904192 -1.432638 -0.011672 12 1 0 2.177116 -1.621104 1.005625 13 1 0 1.810569 -2.361866 -0.533850 14 6 0 1.853855 1.504272 -0.137273 15 1 0 2.489666 1.258356 0.687451 16 1 0 1.640850 2.552761 -0.123161 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2396269 2.2763028 1.3517608 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.1159142081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.248977592186 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10528 -0.98394 -0.97664 -0.87193 -0.83837 Alpha occ. eigenvalues -- -0.77716 -0.72194 -0.62130 -0.58193 -0.56494 Alpha occ. eigenvalues -- -0.52707 -0.51921 -0.50272 -0.49430 -0.47252 Alpha occ. eigenvalues -- -0.44386 -0.43867 -0.37383 -0.36260 -0.27507 Alpha virt. eigenvalues -- -0.07730 0.01396 0.01733 0.09125 0.13704 Alpha virt. eigenvalues -- 0.14414 0.16926 0.17174 0.17657 0.18114 Alpha virt. eigenvalues -- 0.18491 0.19971 0.20669 0.21507 0.21856 Alpha virt. eigenvalues -- 0.22303 0.22445 0.22578 0.23678 0.24379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149258 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163096 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.197055 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.118512 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849609 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851651 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.959272 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.007356 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.309786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847624 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.878495 0.000000 0.000000 0.000000 14 C 0.000000 4.247184 0.000000 0.000000 15 H 0.000000 0.000000 0.851220 0.000000 16 H 0.000000 0.000000 0.000000 0.880421 Mulliken charges: 1 1 C -0.149258 2 C -0.163096 3 C -0.197055 4 C -0.118512 5 H 0.150391 6 H 0.153827 7 H 0.156713 8 H 0.148349 9 C 0.040728 10 C -0.007356 11 C -0.309786 12 H 0.152376 13 H 0.121505 14 C -0.247184 15 H 0.148780 16 H 0.119579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001133 2 C -0.009269 3 C -0.040343 4 C 0.029837 9 C 0.040728 10 C -0.007356 11 C -0.035905 14 C 0.021175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6392 Y= -0.0662 Z= 1.2481 Tot= 2.0613 N-N= 1.861159142081D+02 E-N=-3.222040714465D+02 KE=-2.462321815693D+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 0.031168476 -0.029463616 -0.000366546 2 6 -0.035954371 -0.035921757 0.009253909 3 6 -0.043840153 -0.009158821 0.016138071 4 6 -0.009672689 0.040087308 0.000304299 5 1 0.002660773 0.004468947 -0.000931506 6 1 -0.002832650 0.004135957 -0.000289159 7 1 0.002360445 -0.004653532 -0.000217982 8 1 0.005068133 0.000158575 -0.001681617 9 6 0.070385859 0.095052917 -0.010813253 10 6 0.131896854 0.009802712 0.013712072 11 6 -0.102264435 -0.070450346 -0.017318634 12 1 0.036052121 -0.002089602 0.003609543 13 1 0.010023792 0.007766890 0.010437957 14 6 -0.122120304 -0.034838414 -0.059794496 15 1 0.014600344 0.025374253 0.019286366 16 1 0.012467805 -0.000271471 0.018670978 ------------------------------------------------------------------- Cartesian Forces: Max 0.131896854 RMS 0.040598398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096171784 RMS 0.020146559 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01552 0.01599 0.02152 Eigenvalues --- 0.02154 0.02155 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.05087 0.05087 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22488 0.24455 0.24924 Eigenvalues --- 0.24959 0.28519 0.28519 0.33709 0.33720 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42221 0.42374 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-9.89169476D-02 EMin= 2.36824066D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.04440697 RMS(Int)= 0.00526435 Iteration 2 RMS(Cart)= 0.00421719 RMS(Int)= 0.00295360 Iteration 3 RMS(Cart)= 0.00001914 RMS(Int)= 0.00295356 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00295356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01815 0.00000 -0.02081 -0.02081 2.61566 R2 2.63584 0.03201 0.00000 0.03403 0.03401 2.66986 R3 2.07796 -0.00520 0.00000 -0.00745 -0.00745 2.07051 R4 2.07805 -0.00500 0.00000 -0.00716 -0.00716 2.07088 R5 2.63562 0.03532 0.00000 0.03994 0.03995 2.67557 R6 2.63643 -0.01622 0.00000 -0.01880 -0.01881 2.61762 R7 2.07825 -0.00521 0.00000 -0.00747 -0.00747 2.07078 R8 2.63584 0.03040 0.00000 0.03437 0.03437 2.67021 R9 2.07795 -0.00507 0.00000 -0.00726 -0.00726 2.07069 R10 2.63697 0.03305 0.00000 0.03817 0.03818 2.67516 R11 2.91018 -0.08385 0.00000 -0.13645 -0.13645 2.77373 R12 2.91018 -0.09617 0.00000 -0.15650 -0.15650 2.75368 R13 2.02201 0.00018 0.00000 0.00024 0.00024 2.02225 R14 2.02201 0.00534 0.00000 0.00708 0.00708 2.02909 R15 2.02201 0.00246 0.00000 0.00326 0.00326 2.02527 R16 2.02201 0.00461 0.00000 0.00611 0.00611 2.02812 A1 2.09437 0.00527 0.00000 0.00630 0.00627 2.10064 A2 2.09435 -0.00271 0.00000 -0.00332 -0.00331 2.09103 A3 2.09447 -0.00256 0.00000 -0.00297 -0.00296 2.09151 A4 2.09406 -0.00036 0.00000 -0.00091 -0.00091 2.09315 A5 2.09455 -0.00008 0.00000 -0.00012 -0.00013 2.09442 A6 2.09458 0.00044 0.00000 0.00104 0.00103 2.09561 A7 2.09411 -0.00025 0.00000 -0.00038 -0.00039 2.09373 A8 2.09448 -0.00009 0.00000 -0.00066 -0.00068 2.09379 A9 2.09459 0.00034 0.00000 0.00104 0.00104 2.09563 A10 2.09440 0.00600 0.00000 0.00748 0.00745 2.10184 A11 2.09453 -0.00283 0.00000 -0.00334 -0.00332 2.09121 A12 2.09426 -0.00317 0.00000 -0.00414 -0.00413 2.09013 A13 2.09429 -0.00492 0.00000 -0.00537 -0.00538 2.08891 A14 2.09356 0.00117 0.00000 0.00060 0.00058 2.09413 A15 2.09334 0.00389 0.00000 0.00549 0.00547 2.09881 A16 2.09429 -0.00617 0.00000 -0.00762 -0.00760 2.08669 A17 2.09222 0.00228 0.00000 0.00229 0.00228 2.09449 A18 2.09468 0.00384 0.00000 0.00509 0.00508 2.09976 A19 1.91063 0.03581 0.00000 0.10527 0.09842 2.00905 A20 1.91063 0.02167 0.00000 0.07112 0.06412 1.97476 A21 1.91063 0.00335 0.00000 0.04572 0.03519 1.94583 A22 1.91063 0.03406 0.00000 0.10294 0.09457 2.00521 A23 1.91063 0.02795 0.00000 0.08819 0.07976 1.99039 A24 1.91063 0.00433 0.00000 0.05188 0.03937 1.95000 D1 3.14078 -0.00042 0.00000 -0.00236 -0.00239 3.13839 D2 0.00056 -0.00156 0.00000 -0.00823 -0.00825 -0.00769 D3 -0.00091 -0.00032 0.00000 -0.00174 -0.00175 -0.00265 D4 -3.14112 -0.00146 0.00000 -0.00761 -0.00761 3.13446 D5 0.00026 0.00025 0.00000 0.00127 0.00129 0.00155 D6 3.14140 -0.00015 0.00000 -0.00070 -0.00067 3.14073 D7 -3.14124 0.00015 0.00000 0.00065 0.00064 -3.14060 D8 -0.00010 -0.00025 0.00000 -0.00132 -0.00132 -0.00142 D9 -0.00099 0.00082 0.00000 0.00443 0.00439 0.00340 D10 3.07281 0.00021 0.00000 0.00059 0.00058 3.07339 D11 -3.14120 -0.00032 0.00000 -0.00145 -0.00148 3.14050 D12 -0.06740 -0.00093 0.00000 -0.00528 -0.00529 -0.07269 D13 3.14116 0.00003 0.00000 0.00022 0.00025 3.14141 D14 0.00001 0.00042 0.00000 0.00220 0.00221 0.00223 D15 -0.00066 0.00181 0.00000 0.00951 0.00954 0.00888 D16 3.14138 0.00221 0.00000 0.01148 0.01150 -3.13030 D17 0.00023 -0.00256 0.00000 -0.01332 -0.01328 -0.01305 D18 3.07398 -0.00015 0.00000 -0.00075 -0.00077 3.07321 D19 -3.14158 -0.00078 0.00000 -0.00403 -0.00399 3.13762 D20 -0.06783 0.00163 0.00000 0.00853 0.00853 -0.05931 D21 0.00060 0.00124 0.00000 0.00635 0.00633 0.00693 D22 -3.07311 0.00191 0.00000 0.01030 0.01027 -3.06284 D23 -3.07316 -0.00106 0.00000 -0.00603 -0.00602 -3.07919 D24 0.13631 -0.00039 0.00000 -0.00208 -0.00208 0.13423 D25 -1.50857 -0.03028 0.00000 -0.14733 -0.15096 -1.65953 D26 0.58583 0.00902 0.00000 0.01669 0.02030 0.60612 D27 1.56522 -0.02822 0.00000 -0.13519 -0.13880 1.42642 D28 -2.62357 0.01108 0.00000 0.02882 0.03246 -2.59111 D29 2.13777 0.02848 0.00000 0.13162 0.13584 2.27361 D30 0.04338 -0.01479 0.00000 -0.04896 -0.05318 -0.00980 D31 -1.07162 0.02748 0.00000 0.12728 0.13150 -0.94012 D32 3.11717 -0.01579 0.00000 -0.05330 -0.05752 3.05964 Item Value Threshold Converged? Maximum Force 0.096172 0.000450 NO RMS Force 0.020147 0.000300 NO Maximum Displacement 0.207805 0.001800 NO RMS Displacement 0.044218 0.001200 NO Predicted change in Energy=-5.113756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.163265 1.214669 0.004961 2 6 0 -8.779215 1.206836 -0.009365 3 6 0 -10.187473 3.642933 0.004804 4 6 0 -10.870353 2.437799 0.013003 5 1 0 -10.713249 0.267056 0.010614 6 1 0 -8.237853 0.254032 -0.012488 7 1 0 -10.743584 4.587125 0.010959 8 1 0 -11.966056 2.433668 0.023517 9 6 0 -8.774764 3.653461 -0.022584 10 6 0 -8.064464 2.428929 -0.025463 11 6 0 -8.052388 4.927612 -0.118146 12 1 0 -7.772372 5.217645 -1.109433 13 1 0 -8.540267 5.729513 0.403256 14 6 0 -6.609020 2.422888 0.045461 15 1 0 -6.118679 3.018086 -0.698783 16 1 0 -6.178817 1.442238 0.116746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384147 0.000000 3 C 2.428384 2.813887 0.000000 4 C 1.412828 2.426650 1.385186 0.000000 5 H 1.095666 2.150366 3.416580 2.176422 0.000000 6 H 2.151823 1.095864 3.909728 3.420460 2.475538 7 H 3.422027 3.909669 1.095809 2.153062 4.320176 8 H 2.176317 3.414990 2.150820 1.095761 2.502778 9 C 2.806492 2.446665 1.413014 2.422931 3.902123 10 C 2.424937 1.415853 2.445790 2.806167 3.419219 11 C 4.272810 3.792662 2.494816 3.762619 5.368197 12 H 4.793961 4.279074 3.090948 4.311020 5.866139 13 H 4.814205 4.547742 2.688097 4.051787 5.891897 14 C 3.754210 2.488279 3.780938 4.261483 4.636111 15 H 4.483999 3.291561 4.176189 4.839605 5.401988 16 H 3.992507 2.614075 4.574376 4.797126 4.685445 6 7 8 9 10 6 H 0.000000 7 H 5.005491 0.000000 8 H 4.318751 2.476282 0.000000 9 C 3.441583 2.179244 3.416777 0.000000 10 C 2.181836 3.440468 3.901902 1.415632 0.000000 11 C 4.678452 2.715720 4.642911 1.467795 2.500431 12 H 5.104647 3.237427 5.159563 2.152371 3.006201 13 H 5.499562 2.512678 4.768943 2.132210 3.362148 14 C 2.713004 4.666876 5.357092 2.491864 1.457184 15 H 3.549915 4.935115 5.920733 2.813491 2.141622 16 H 2.380791 5.544241 5.872288 3.412897 2.132944 11 12 13 14 15 11 C 0.000000 12 H 1.070129 0.000000 13 H 1.073746 1.771976 0.000000 14 C 2.895465 3.240036 3.845971 0.000000 15 H 2.778967 2.782336 3.798738 1.071725 0.000000 16 H 3.963997 4.277456 4.902984 1.073234 1.775387 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869610 0.670093 0.040487 2 6 0 -0.691992 1.397222 0.021429 3 6 0 -0.627773 -1.415349 -0.035814 4 6 0 -1.837418 -0.742057 0.010819 5 1 0 -2.831857 1.192718 0.078265 6 1 0 -0.725252 2.492396 0.041630 7 1 0 -0.611690 -2.510806 -0.058414 8 1 0 -2.775036 -1.308891 0.027060 9 6 0 0.584335 -0.689160 -0.043099 10 6 0 0.553963 0.725934 -0.018623 11 6 0 1.866825 -1.402065 -0.005588 12 1 0 2.293516 -1.518168 0.968903 13 1 0 1.847961 -2.333086 -0.540165 14 6 0 1.790264 1.489938 -0.124654 15 1 0 2.545903 1.226419 0.588200 16 1 0 1.644892 2.552078 -0.175217 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2556924 2.3223932 1.3691191 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6267080475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000808 -0.001344 -0.003835 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.192763804727 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0078 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 0.029517111 -0.022758161 -0.000086100 2 6 -0.037342162 -0.026265043 0.009992200 3 6 -0.038322058 -0.016264779 0.019067717 4 6 -0.004843192 0.036090302 0.000301101 5 1 0.000574268 0.003542799 -0.000904782 6 1 -0.000817460 0.003691061 -0.000481258 7 1 0.002775651 -0.002588477 -0.000328831 8 1 0.003287452 -0.001140666 -0.001794832 9 6 0.055672934 0.079569989 -0.012027965 10 6 0.104217689 0.003614529 0.007414908 11 6 -0.084620387 -0.049606928 -0.016710900 12 1 0.033761801 -0.004243661 0.008645761 13 1 0.005395436 0.005986555 0.004767808 14 6 -0.089214166 -0.031078476 -0.051964969 15 1 0.010844989 0.020414438 0.020717588 16 1 0.009112094 0.001036518 0.013392554 ------------------------------------------------------------------- Cartesian Forces: Max 0.104217689 RMS 0.032797521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070003525 RMS 0.015989596 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.62D-02 DEPred=-5.11D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 5.0454D-01 1.2299D+00 Trust test= 1.10D+00 RLast= 4.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.510 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.77373. Iteration 1 RMS(Cart)= 0.06216385 RMS(Int)= 0.02245529 Iteration 2 RMS(Cart)= 0.02579047 RMS(Int)= 0.01318177 Iteration 3 RMS(Cart)= 0.00044312 RMS(Int)= 0.01317564 Iteration 4 RMS(Cart)= 0.00001357 RMS(Int)= 0.01317563 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.01317563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61566 -0.01868 -0.03691 0.00000 -0.03694 2.57872 R2 2.66986 0.02305 0.06033 0.00000 0.06027 2.73013 R3 2.07051 -0.00336 -0.01322 0.00000 -0.01322 2.05729 R4 2.07088 -0.00361 -0.01271 0.00000 -0.01271 2.05818 R5 2.67557 0.02871 0.07086 0.00000 0.07090 2.74647 R6 2.61762 -0.01785 -0.03336 0.00000 -0.03340 2.58423 R7 2.07078 -0.00364 -0.01325 0.00000 -0.01325 2.05753 R8 2.67021 0.02605 0.06097 0.00000 0.06099 2.73120 R9 2.07069 -0.00330 -0.01288 0.00000 -0.01288 2.05781 R10 2.67516 0.03179 0.06772 0.00000 0.06778 2.74294 R11 2.77373 -0.06371 -0.24202 0.00000 -0.24202 2.53171 R12 2.75368 -0.07000 -0.27759 0.00000 -0.27759 2.47609 R13 2.02225 -0.00032 0.00043 0.00000 0.00043 2.02269 R14 2.02909 0.00433 0.01256 0.00000 0.01256 2.04164 R15 2.02527 0.00191 0.00578 0.00000 0.00578 2.03105 R16 2.02812 0.00360 0.01084 0.00000 0.01084 2.03896 A1 2.10064 0.00442 0.01113 0.00000 0.01100 2.11165 A2 2.09103 -0.00089 -0.00587 0.00000 -0.00581 2.08522 A3 2.09151 -0.00353 -0.00525 0.00000 -0.00519 2.08632 A4 2.09315 -0.00019 -0.00162 0.00000 -0.00163 2.09152 A5 2.09442 0.00270 -0.00023 0.00000 -0.00028 2.09414 A6 2.09561 -0.00251 0.00183 0.00000 0.00182 2.09743 A7 2.09373 -0.00015 -0.00069 0.00000 -0.00072 2.09301 A8 2.09379 0.00253 -0.00121 0.00000 -0.00133 2.09247 A9 2.09563 -0.00240 0.00184 0.00000 0.00180 2.09743 A10 2.10184 0.00477 0.01321 0.00000 0.01307 2.11492 A11 2.09121 -0.00358 -0.00589 0.00000 -0.00583 2.08539 A12 2.09013 -0.00119 -0.00732 0.00000 -0.00726 2.08287 A13 2.08891 -0.00665 -0.00955 0.00000 -0.00960 2.07931 A14 2.09413 0.00049 0.00102 0.00000 0.00088 2.09502 A15 2.09881 0.00626 0.00969 0.00000 0.00956 2.10836 A16 2.08669 -0.00780 -0.01349 0.00000 -0.01343 2.07326 A17 2.09449 0.00147 0.00404 0.00000 0.00398 2.09848 A18 2.09976 0.00627 0.00902 0.00000 0.00898 2.10874 A19 2.00905 0.02710 0.17456 0.00000 0.13645 2.14550 A20 1.97476 0.01203 0.11374 0.00000 0.07494 2.04970 A21 1.94583 -0.00128 0.06242 0.00000 0.01826 1.96408 A22 2.00521 0.02361 0.16775 0.00000 0.12202 2.12723 A23 1.99039 0.01755 0.14147 0.00000 0.09545 2.08584 A24 1.95000 -0.00125 0.06983 0.00000 0.01847 1.96847 D1 3.13839 -0.00031 -0.00424 0.00000 -0.00440 3.13399 D2 -0.00769 -0.00133 -0.01464 0.00000 -0.01473 -0.02242 D3 -0.00265 -0.00033 -0.00310 0.00000 -0.00314 -0.00579 D4 3.13446 -0.00135 -0.01350 0.00000 -0.01347 3.12098 D5 0.00155 0.00014 0.00228 0.00000 0.00236 0.00391 D6 3.14073 -0.00025 -0.00120 0.00000 -0.00105 3.13968 D7 -3.14060 0.00016 0.00114 0.00000 0.00110 -3.13950 D8 -0.00142 -0.00023 -0.00234 0.00000 -0.00231 -0.00373 D9 0.00340 0.00055 0.00779 0.00000 0.00760 0.01100 D10 3.07339 0.00000 0.00102 0.00000 0.00094 3.07433 D11 3.14050 -0.00046 -0.00262 0.00000 -0.00278 3.13772 D12 -0.07269 -0.00102 -0.00939 0.00000 -0.00944 -0.08213 D13 3.14141 0.00008 0.00045 0.00000 0.00059 -3.14118 D14 0.00223 0.00047 0.00393 0.00000 0.00400 0.00622 D15 0.00888 0.00183 0.01692 0.00000 0.01709 0.02598 D16 -3.13030 0.00222 0.02040 0.00000 0.02050 -3.10980 D17 -0.01305 -0.00248 -0.02356 0.00000 -0.02339 -0.03644 D18 3.07321 0.00006 -0.00136 0.00000 -0.00145 3.07176 D19 3.13762 -0.00073 -0.00707 0.00000 -0.00683 3.13078 D20 -0.05931 0.00180 0.01513 0.00000 0.01510 -0.04420 D21 0.00693 0.00129 0.01123 0.00000 0.01117 0.01810 D22 -3.06284 0.00205 0.01822 0.00000 0.01809 -3.04475 D23 -3.07919 -0.00107 -0.01068 0.00000 -0.01065 -3.08984 D24 0.13423 -0.00031 -0.00370 0.00000 -0.00373 0.13050 D25 -1.65953 -0.03106 -0.26776 0.00000 -0.27718 -1.93671 D26 0.60612 0.00436 0.03600 0.00000 0.04530 0.65142 D27 1.42642 -0.02893 -0.24619 0.00000 -0.25549 1.17093 D28 -2.59111 0.00650 0.05757 0.00000 0.06699 -2.52413 D29 2.27361 0.02720 0.24095 0.00000 0.25089 2.52450 D30 -0.00980 -0.01186 -0.09433 0.00000 -0.10423 -0.11404 D31 -0.94012 0.02606 0.23325 0.00000 0.24316 -0.69697 D32 3.05964 -0.01301 -0.10203 0.00000 -0.11197 2.94768 Item Value Threshold Converged? Maximum Force 0.070004 0.000450 NO RMS Force 0.015990 0.000300 NO Maximum Displacement 0.309147 0.001800 NO RMS Displacement 0.073915 0.001200 NO Predicted change in Energy=-6.966983D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.140730 1.205253 0.013846 2 6 0 -8.776885 1.184246 -0.026350 3 6 0 -10.208428 3.654378 0.011798 4 6 0 -10.865091 2.455076 0.035463 5 1 0 -10.690636 0.265842 0.031566 6 1 0 -8.249660 0.231257 -0.034905 7 1 0 -10.774815 4.584101 0.029171 8 1 0 -11.953550 2.443245 0.065720 9 6 0 -8.765663 3.684076 -0.068218 10 6 0 -8.032379 2.431444 -0.076253 11 6 0 -8.123798 4.855402 -0.172420 12 1 0 -7.608778 5.159698 -1.060017 13 1 0 -8.521859 5.692353 0.382830 14 6 0 -6.722672 2.419957 -0.038901 15 1 0 -6.132784 3.128176 -0.591729 16 1 0 -6.204091 1.489985 0.135459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364600 0.000000 3 C 2.450062 2.855228 0.000000 4 C 1.444722 2.445288 1.367513 0.000000 5 H 1.088670 2.123503 3.422732 2.196177 0.000000 6 H 2.127720 1.089140 3.944200 3.433774 2.442126 7 H 3.437864 3.943834 1.088798 2.130947 4.319080 8 H 2.195822 3.418298 2.124901 1.088944 2.517380 9 C 2.835862 2.500207 1.445287 2.434911 3.924259 10 C 2.440657 1.453369 2.497700 2.835012 3.430421 11 C 4.174482 3.731655 2.412898 3.649585 5.262541 12 H 4.816804 4.270499 3.189507 4.372485 5.885510 13 H 4.784450 4.533818 2.671240 4.011405 5.854401 14 C 3.627866 2.397276 3.698224 4.143235 4.515520 15 H 4.486423 3.330133 4.153553 4.820909 5.418069 16 H 3.948796 2.595944 4.553526 4.760916 4.651710 6 7 8 9 10 6 H 0.000000 7 H 5.032670 0.000000 8 H 4.315301 2.444180 0.000000 9 C 3.491322 2.203684 3.423482 0.000000 10 C 2.211277 3.487979 3.923758 1.451502 0.000000 11 C 4.627902 2.672478 4.532353 1.339721 2.427587 12 H 5.074556 3.397268 5.246279 2.121204 2.930972 13 H 5.483810 2.535569 4.736430 2.072694 3.329246 14 C 2.668730 4.594346 5.231977 2.402638 1.310290 15 H 3.630890 4.904455 5.897685 2.741375 2.087968 16 H 2.407857 5.520541 5.828366 3.378930 2.067318 11 12 13 14 15 11 C 0.000000 12 H 1.070359 0.000000 13 H 1.080390 1.788644 0.000000 14 C 2.812894 3.055167 3.758126 0.000000 15 H 2.668944 2.554395 3.637643 1.074784 0.000000 16 H 3.886656 4.107202 4.805532 1.078970 1.793756 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854699 0.662711 0.039395 2 6 0 -0.712487 1.409132 0.020951 3 6 0 -0.605444 -1.443439 -0.039948 4 6 0 -1.800697 -0.780621 0.006272 5 1 0 -2.820895 1.162894 0.077959 6 1 0 -0.775287 2.496304 0.039384 7 1 0 -0.588597 -2.531825 -0.064680 8 1 0 -2.727427 -1.352167 0.023796 9 6 0 0.632623 -0.697929 -0.023810 10 6 0 0.583905 0.752626 -0.004539 11 6 0 1.804905 -1.345484 0.011991 12 1 0 2.450879 -1.332632 0.865350 13 1 0 1.884688 -2.262341 -0.553916 14 6 0 1.681221 1.462522 -0.098385 15 1 0 2.587366 1.175963 0.403557 16 1 0 1.613313 2.526695 -0.263003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2895531 2.4121572 1.4030011 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.8853290055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.001430 -0.001669 -0.007299 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.140770558571 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0057 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 0.015718450 -0.006761263 0.000381794 2 6 -0.030631269 -0.008205105 0.008711016 3 6 -0.022424554 -0.021880913 0.020269561 4 6 0.002192574 0.018182558 -0.000168378 5 1 -0.003244131 0.001774406 -0.000499287 6 1 0.002759735 0.002540395 -0.000721820 7 1 0.003212553 0.001178785 -0.000424708 8 1 -0.000020493 -0.003518038 -0.001476741 9 6 -0.004615252 -0.003327366 -0.006891115 10 6 -0.035830693 -0.009110662 -0.002302153 11 6 -0.023130981 0.035951181 -0.016638436 12 1 0.028586421 -0.004732985 0.011576504 13 1 -0.001161687 0.008054059 -0.002824687 14 6 0.051380163 -0.022896887 -0.030636571 15 1 0.008710548 0.013463737 0.016699671 16 1 0.008498616 -0.000711901 0.004945350 ------------------------------------------------------------------- Cartesian Forces: Max 0.051380163 RMS 0.016135798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068391429 RMS 0.012537241 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.01184 0.01539 0.01587 Eigenvalues --- 0.01748 0.02152 0.02154 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.02158 0.15100 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16031 0.21997 0.22419 0.24441 0.24898 Eigenvalues --- 0.24975 0.27942 0.33143 0.33713 0.33722 Eigenvalues --- 0.33726 0.34594 0.37227 0.37230 0.37230 Eigenvalues --- 0.37828 0.42416 0.44256 0.46205 0.46458 Eigenvalues --- 0.46475 0.51695 RFO step: Lambda=-5.66083157D-02 EMin= 2.31160412D-03 Quartic linear search produced a step of 0.05654. Iteration 1 RMS(Cart)= 0.07302257 RMS(Int)= 0.04265846 Iteration 2 RMS(Cart)= 0.03923135 RMS(Int)= 0.00809304 Iteration 3 RMS(Cart)= 0.00420278 RMS(Int)= 0.00694707 Iteration 4 RMS(Cart)= 0.00006706 RMS(Int)= 0.00694675 Iteration 5 RMS(Cart)= 0.00000093 RMS(Int)= 0.00694675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57872 -0.01105 -0.00209 -0.02219 -0.02434 2.55438 R2 2.73013 0.00255 0.00341 0.00201 0.00529 2.73541 R3 2.05729 0.00010 -0.00075 0.00032 -0.00042 2.05686 R4 2.05818 -0.00088 -0.00072 -0.00200 -0.00272 2.05546 R5 2.74647 0.01625 0.00401 0.02928 0.03335 2.77982 R6 2.58423 -0.01280 -0.00189 -0.02530 -0.02726 2.55696 R7 2.05753 -0.00067 -0.00075 -0.00148 -0.00223 2.05530 R8 2.73120 0.01672 0.00345 0.03033 0.03383 2.76503 R9 2.05781 0.00002 -0.00073 0.00013 -0.00060 2.05721 R10 2.74294 0.03205 0.00383 0.05802 0.06198 2.80492 R11 2.53171 0.03701 -0.01368 0.08129 0.06761 2.59931 R12 2.47609 0.06839 -0.01569 0.15763 0.14194 2.61803 R13 2.02269 0.00281 0.00002 0.00500 0.00503 2.02772 R14 2.04164 0.00522 0.00071 0.01039 0.01110 2.05274 R15 2.03105 0.00506 0.00033 0.00976 0.01009 2.04114 R16 2.03896 0.00550 0.00061 0.01075 0.01136 2.05032 A1 2.11165 0.00266 0.00062 0.00041 0.00082 2.11246 A2 2.08522 0.00246 -0.00033 0.01592 0.01569 2.10091 A3 2.08632 -0.00512 -0.00029 -0.01632 -0.01651 2.06981 A4 2.09152 0.00011 -0.00009 0.00435 0.00425 2.09577 A5 2.09414 0.00733 -0.00002 0.02355 0.02352 2.11766 A6 2.09743 -0.00745 0.00010 -0.02800 -0.02791 2.06952 A7 2.09301 -0.00005 -0.00004 0.00363 0.00356 2.09657 A8 2.09247 0.00703 -0.00008 0.02210 0.02191 2.11438 A9 2.09743 -0.00701 0.00010 -0.02613 -0.02604 2.07139 A10 2.11492 0.00238 0.00074 -0.00075 -0.00023 2.11468 A11 2.08539 -0.00481 -0.00033 -0.01501 -0.01523 2.07015 A12 2.08287 0.00242 -0.00041 0.01574 0.01544 2.09830 A13 2.07931 -0.00893 -0.00054 -0.02068 -0.02116 2.05815 A14 2.09502 0.00058 0.00005 -0.00161 -0.00176 2.09325 A15 2.10836 0.00841 0.00054 0.02306 0.02340 2.13176 A16 2.07326 -0.01054 -0.00076 -0.02542 -0.02598 2.04729 A17 2.09848 0.00149 0.00023 0.00067 0.00077 2.09925 A18 2.10874 0.00904 0.00051 0.02443 0.02485 2.13359 A19 2.14550 0.01250 0.00771 0.09071 0.07645 2.22195 A20 2.04970 0.00513 0.00424 0.05558 0.03778 2.08748 A21 1.96408 -0.00542 0.00103 0.01728 -0.00403 1.96006 A22 2.12723 0.00964 0.00690 0.07824 0.05941 2.18664 A23 2.08584 0.00822 0.00540 0.07027 0.04993 2.13577 A24 1.96847 -0.00635 0.00104 0.01308 -0.01172 1.95676 D1 3.13399 -0.00009 -0.00025 -0.00154 -0.00182 3.13217 D2 -0.02242 -0.00073 -0.00083 -0.00947 -0.01026 -0.03268 D3 -0.00579 -0.00021 -0.00018 -0.00322 -0.00339 -0.00918 D4 3.12098 -0.00085 -0.00076 -0.01115 -0.01183 3.10915 D5 0.00391 0.00003 0.00013 -0.00010 0.00017 0.00408 D6 3.13968 -0.00028 -0.00006 -0.00407 -0.00405 3.13563 D7 -3.13950 0.00016 0.00006 0.00162 0.00175 -3.13775 D8 -0.00373 -0.00015 -0.00013 -0.00236 -0.00247 -0.00620 D9 0.01100 -0.00015 0.00043 0.00064 0.00084 0.01184 D10 3.07433 -0.00002 0.00005 -0.00282 -0.00298 3.07135 D11 3.13772 -0.00072 -0.00016 -0.00703 -0.00721 3.13052 D12 -0.08213 -0.00059 -0.00053 -0.01050 -0.01103 -0.09317 D13 -3.14118 0.00002 0.00003 0.00023 0.00004 -3.14114 D14 0.00622 0.00036 0.00023 0.00430 0.00443 0.01065 D15 0.02598 0.00153 0.00097 0.01841 0.01944 0.04542 D16 -3.10980 0.00186 0.00116 0.02247 0.02383 -3.08597 D17 -0.03644 -0.00205 -0.00132 -0.02614 -0.02739 -0.06383 D18 3.07176 0.00003 -0.00008 0.00066 0.00022 3.07197 D19 3.13078 -0.00065 -0.00039 -0.00836 -0.00869 3.12209 D20 -0.04420 0.00143 0.00085 0.01844 0.01892 -0.02529 D21 0.01810 0.00131 0.00063 0.01640 0.01677 0.03487 D22 -3.04475 0.00154 0.00102 0.02100 0.02185 -3.02290 D23 -3.08984 -0.00063 -0.00060 -0.01012 -0.01097 -3.10080 D24 0.13050 -0.00040 -0.00021 -0.00551 -0.00589 0.12461 D25 -1.93671 -0.02741 -0.01567 -0.42462 -0.44204 -2.37874 D26 0.65142 -0.00413 0.00256 -0.08401 -0.08001 0.57141 D27 1.17093 -0.02564 -0.01445 -0.39823 -0.41411 0.75681 D28 -2.52413 -0.00235 0.00379 -0.05762 -0.05209 -2.57621 D29 2.52450 0.01998 0.01418 0.30895 0.32419 2.84869 D30 -0.11404 -0.00486 -0.00589 -0.06813 -0.07496 -0.18900 D31 -0.69697 0.01921 0.01375 0.30312 0.31781 -0.37916 D32 2.94768 -0.00562 -0.00633 -0.07395 -0.08134 2.86634 Item Value Threshold Converged? Maximum Force 0.068391 0.000450 NO RMS Force 0.012537 0.000300 NO Maximum Displacement 0.405913 0.001800 NO RMS Displacement 0.099512 0.001200 NO Predicted change in Energy=-4.805678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.173346 1.189614 0.031031 2 6 0 -8.824058 1.170717 -0.047751 3 6 0 -10.254781 3.628169 0.027826 4 6 0 -10.901082 2.440231 0.071877 5 1 0 -10.735731 0.258345 0.065338 6 1 0 -8.292434 0.222016 -0.068661 7 1 0 -10.818451 4.557767 0.060019 8 1 0 -11.987737 2.409395 0.129675 9 6 0 -8.800487 3.693468 -0.119440 10 6 0 -8.045451 2.415657 -0.136002 11 6 0 -8.177279 4.913350 -0.243907 12 1 0 -7.393978 5.176673 -0.928359 13 1 0 -8.587802 5.780175 0.266044 14 6 0 -6.660646 2.375231 -0.131972 15 1 0 -6.012027 3.180528 -0.444157 16 1 0 -6.106528 1.473153 0.105500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351718 0.000000 3 C 2.439917 2.844600 0.000000 4 C 1.447519 2.437212 1.353087 0.000000 5 H 1.088446 2.121250 3.404179 2.188152 0.000000 6 H 2.117549 1.087702 3.932174 3.427138 2.447238 7 H 3.429498 3.932089 1.087618 2.119181 4.300221 8 H 2.188518 3.402156 2.121066 1.088627 2.489714 9 C 2.859487 2.523879 1.463189 2.453509 3.947072 10 C 2.461508 1.471018 2.525502 2.863293 3.454293 11 C 4.233921 3.803170 2.457955 3.692580 5.320750 12 H 4.953984 4.343764 3.390626 4.559426 6.028656 13 H 4.862349 4.626163 2.732526 4.067455 5.928278 14 C 3.710973 2.477560 3.809619 4.245831 4.596353 15 H 4.637469 3.479080 4.292332 4.971639 5.577824 16 H 4.077370 2.738599 4.675268 4.891229 4.786114 6 7 8 9 10 6 H 0.000000 7 H 5.019567 0.000000 8 H 4.298747 2.446954 0.000000 9 C 3.508799 2.202588 3.445208 0.000000 10 C 2.208528 3.509499 3.951233 1.484302 0.000000 11 C 4.696018 2.682275 4.574816 1.375498 2.503496 12 H 5.108319 3.617589 5.466249 2.198299 2.945412 13 H 5.576056 2.551964 4.789604 2.132646 3.431583 14 C 2.702420 4.699752 5.333622 2.513330 1.385401 15 H 3.754203 5.025206 6.052523 2.853780 2.194265 16 H 2.524651 5.631974 5.955313 3.498258 2.169346 11 12 13 14 15 11 C 0.000000 12 H 1.073021 0.000000 13 H 1.086262 1.793329 0.000000 14 C 2.958843 3.003346 3.932682 0.000000 15 H 2.780484 2.475649 3.727891 1.080124 0.000000 16 H 4.030515 4.054930 4.973221 1.084981 1.796158 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854031 0.717744 0.034943 2 6 0 -0.699851 1.421267 0.026964 3 6 0 -0.685098 -1.422262 -0.049689 4 6 0 -1.846385 -0.729162 -0.006467 5 1 0 -2.812210 1.232707 0.072655 6 1 0 -0.723936 2.508465 0.049651 7 1 0 -0.699061 -2.509345 -0.080826 8 1 0 -2.798877 -1.256115 0.007351 9 6 0 0.607098 -0.737704 0.000617 10 6 0 0.607244 0.746507 0.017085 11 6 0 1.770833 -1.470049 0.037859 12 1 0 2.628152 -1.297624 0.659668 13 1 0 1.820526 -2.425148 -0.477195 14 6 0 1.774749 1.486640 -0.074948 15 1 0 2.763812 1.124031 0.163666 16 1 0 1.774242 2.545151 -0.313147 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1798728 2.3298314 1.3514603 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.0220699495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.000815 -0.001229 0.015550 Ang= 1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109811014301 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0044 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 0.004611451 -0.004573236 0.000372782 2 6 -0.001852823 0.004624460 0.002619019 3 6 -0.000755096 -0.006069037 0.010710064 4 6 -0.002116047 0.006944708 -0.000150242 5 1 -0.002320756 0.000628314 0.000162752 6 1 0.003334493 0.001275390 -0.000534107 7 1 0.002457076 0.002340421 -0.000093754 8 1 -0.000595246 -0.002405303 -0.000272011 9 6 0.023503289 0.020918578 -0.009541964 10 6 0.042221522 0.000392860 -0.002773868 11 6 -0.026468102 -0.015384491 -0.001132516 12 1 0.011137733 -0.008513726 0.011417477 13 1 -0.003569731 0.000654172 -0.008065940 14 6 -0.040888004 -0.005174012 -0.007254503 15 1 -0.005054691 0.002667207 0.007868662 16 1 -0.003645069 0.001673695 -0.003331849 ------------------------------------------------------------------- Cartesian Forces: Max 0.042221522 RMS 0.011550252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049550034 RMS 0.007665392 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.10D-02 DEPred=-4.81D-02 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 8.06D-01 DXNew= 8.4853D-01 2.4181D+00 Trust test= 6.44D-01 RLast= 8.06D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00272 0.00312 0.01426 0.01530 Eigenvalues --- 0.01688 0.02153 0.02155 0.02156 0.02156 Eigenvalues --- 0.02157 0.02158 0.02197 0.14735 0.15952 Eigenvalues --- 0.15988 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16196 0.21853 0.21993 0.24418 0.24790 Eigenvalues --- 0.24965 0.27788 0.32934 0.33713 0.33721 Eigenvalues --- 0.33726 0.34307 0.37221 0.37230 0.37232 Eigenvalues --- 0.37639 0.42355 0.44276 0.46109 0.46408 Eigenvalues --- 0.46462 0.59841 RFO step: Lambda=-3.40486146D-02 EMin= 2.36878854D-03 Quartic linear search produced a step of 0.17753. Iteration 1 RMS(Cart)= 0.07879887 RMS(Int)= 0.05267444 Iteration 2 RMS(Cart)= 0.04045836 RMS(Int)= 0.01700349 Iteration 3 RMS(Cart)= 0.01749257 RMS(Int)= 0.00272540 Iteration 4 RMS(Cart)= 0.00080857 RMS(Int)= 0.00260212 Iteration 5 RMS(Cart)= 0.00000185 RMS(Int)= 0.00260212 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00260212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55438 -0.00045 -0.00432 0.00953 0.00520 2.55958 R2 2.73541 0.00337 0.00094 0.00468 0.00559 2.74101 R3 2.05686 0.00067 -0.00008 0.00163 0.00155 2.05842 R4 2.05546 0.00053 -0.00048 0.00214 0.00165 2.05711 R5 2.77982 -0.00494 0.00592 -0.02013 -0.01419 2.76563 R6 2.55696 -0.00108 -0.00484 0.00972 0.00487 2.56183 R7 2.05530 0.00072 -0.00040 0.00239 0.00200 2.05730 R8 2.76503 0.00031 0.00601 -0.01136 -0.00535 2.75968 R9 2.05721 0.00065 -0.00011 0.00165 0.00154 2.05875 R10 2.80492 -0.00648 0.01100 -0.03307 -0.02204 2.78288 R11 2.59931 -0.02938 0.01200 -0.08134 -0.06933 2.52998 R12 2.61803 -0.04955 0.02520 -0.15194 -0.12675 2.49128 R13 2.02772 -0.00124 0.00089 -0.00340 -0.00251 2.02520 R14 2.05274 -0.00192 0.00197 -0.00720 -0.00523 2.04751 R15 2.04114 -0.00332 0.00179 -0.00953 -0.00774 2.03340 R16 2.05032 -0.00398 0.00202 -0.01143 -0.00941 2.04091 A1 2.11246 -0.00167 0.00015 -0.00491 -0.00481 2.10765 A2 2.10091 0.00322 0.00279 0.00877 0.01157 2.11249 A3 2.06981 -0.00155 -0.00293 -0.00385 -0.00676 2.06305 A4 2.09577 0.00313 0.00076 0.01416 0.01492 2.11069 A5 2.11766 0.00107 0.00418 -0.00438 -0.00021 2.11745 A6 2.06952 -0.00419 -0.00495 -0.00972 -0.01468 2.05484 A7 2.09657 0.00276 0.00063 0.01212 0.01274 2.10931 A8 2.11438 0.00128 0.00389 -0.00207 0.00178 2.11615 A9 2.07139 -0.00405 -0.00462 -0.01015 -0.01477 2.05662 A10 2.11468 -0.00198 -0.00004 -0.00511 -0.00521 2.10948 A11 2.07015 -0.00146 -0.00270 -0.00430 -0.00698 2.06317 A12 2.09830 0.00345 0.00274 0.00940 0.01217 2.11047 A13 2.05815 -0.00088 -0.00376 0.00295 -0.00084 2.05731 A14 2.09325 0.00076 -0.00031 0.00417 0.00379 2.09704 A15 2.13176 0.00013 0.00415 -0.00706 -0.00298 2.12879 A16 2.04729 0.00217 -0.00461 0.01322 0.00862 2.05590 A17 2.09925 -0.00103 0.00014 -0.00157 -0.00149 2.09777 A18 2.13359 -0.00108 0.00441 -0.01053 -0.00617 2.12742 A19 2.22195 -0.00496 0.01357 -0.03124 -0.02741 2.19454 A20 2.08748 0.00365 0.00671 0.02373 0.02070 2.10818 A21 1.96006 0.00217 -0.00071 0.03041 0.01995 1.98001 A22 2.18664 -0.00395 0.01055 -0.02562 -0.02328 2.16336 A23 2.13577 0.00021 0.00886 -0.00155 -0.00090 2.13488 A24 1.95676 0.00404 -0.00208 0.03595 0.02564 1.98240 D1 3.13217 0.00020 -0.00032 0.00305 0.00272 3.13489 D2 -0.03268 0.00024 -0.00182 0.00563 0.00380 -0.02888 D3 -0.00918 0.00005 -0.00060 0.00089 0.00027 -0.00891 D4 3.10915 0.00009 -0.00210 0.00346 0.00135 3.11050 D5 0.00408 -0.00004 0.00003 -0.00058 -0.00056 0.00352 D6 3.13563 -0.00016 -0.00072 -0.00191 -0.00262 3.13301 D7 -3.13775 0.00010 0.00031 0.00155 0.00183 -3.13592 D8 -0.00620 -0.00001 -0.00044 0.00021 -0.00024 -0.00644 D9 0.01184 -0.00060 0.00015 -0.01226 -0.01217 -0.00033 D10 3.07135 0.00009 -0.00053 0.00226 0.00175 3.07309 D11 3.13052 -0.00047 -0.00128 -0.00942 -0.01075 3.11976 D12 -0.09317 0.00022 -0.00196 0.00511 0.00317 -0.09000 D13 -3.14114 -0.00010 0.00001 -0.00038 -0.00043 -3.14158 D14 0.01065 0.00004 0.00079 0.00105 0.00180 0.01245 D15 0.04542 0.00021 0.00345 0.00272 0.00619 0.05160 D16 -3.08597 0.00036 0.00423 0.00415 0.00842 -3.07755 D17 -0.06383 -0.00063 -0.00486 -0.00991 -0.01473 -0.07856 D18 3.07197 0.00002 0.00004 0.00109 0.00113 3.07310 D19 3.12209 -0.00049 -0.00154 -0.00741 -0.00898 3.11311 D20 -0.02529 0.00016 0.00336 0.00359 0.00687 -0.01841 D21 0.03487 0.00076 0.00298 0.01425 0.01719 0.05206 D22 -3.02290 0.00005 0.00388 -0.00106 0.00277 -3.02013 D23 -3.10080 0.00010 -0.00195 0.00296 0.00101 -3.09979 D24 0.12461 -0.00061 -0.00104 -0.01236 -0.01341 0.11120 D25 -2.37874 -0.01445 -0.07847 -0.42417 -0.50255 -2.88129 D26 0.57141 -0.00817 -0.01420 -0.26193 -0.27629 0.29512 D27 0.75681 -0.01378 -0.07352 -0.41266 -0.48602 0.27080 D28 -2.57621 -0.00750 -0.00925 -0.25042 -0.25976 -2.83598 D29 2.84869 0.00629 0.05755 0.19038 0.24771 3.09640 D30 -0.18900 0.00215 -0.01331 0.07509 0.06207 -0.12692 D31 -0.37916 0.00717 0.05642 0.20681 0.26294 -0.11622 D32 2.86634 0.00303 -0.01444 0.09152 0.07730 2.94364 Item Value Threshold Converged? Maximum Force 0.049550 0.000450 NO RMS Force 0.007665 0.000300 NO Maximum Displacement 0.543757 0.001800 NO RMS Displacement 0.122312 0.001200 NO Predicted change in Energy=-2.699694D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.159887 1.189362 0.046362 2 6 0 -8.809891 1.180842 -0.063285 3 6 0 -10.242738 3.629100 0.041606 4 6 0 -10.891753 2.440426 0.102036 5 1 0 -10.725434 0.259586 0.093048 6 1 0 -8.257279 0.243644 -0.099069 7 1 0 -10.792204 4.568010 0.083420 8 1 0 -11.977455 2.398825 0.182093 9 6 0 -8.795822 3.693524 -0.145304 10 6 0 -8.047021 2.425627 -0.165250 11 6 0 -8.187318 4.878371 -0.280455 12 1 0 -7.189758 5.032259 -0.640616 13 1 0 -8.686446 5.794698 0.011400 14 6 0 -6.729338 2.395293 -0.193275 15 1 0 -6.110420 3.268117 -0.307116 16 1 0 -6.169055 1.486806 -0.028534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354469 0.000000 3 C 2.441149 2.838664 0.000000 4 C 1.450479 2.438859 1.355662 0.000000 5 H 1.089268 2.131305 3.404301 2.187191 0.000000 6 H 2.129659 1.088577 3.927231 3.436094 2.475672 7 H 3.437508 3.927339 1.088676 2.129993 4.308952 8 H 2.187413 3.402522 2.131327 1.089444 2.480289 9 C 2.858013 2.514059 1.460360 2.454457 3.946156 10 C 2.457100 1.463509 2.512431 2.857300 3.454324 11 C 4.196025 3.755859 2.426758 3.661126 5.283438 12 H 4.905249 4.218004 3.428552 4.579727 5.984787 13 H 4.835429 4.616111 2.666978 4.015313 5.899289 14 C 3.644224 2.412569 3.731142 4.173122 4.540045 15 H 4.565562 3.421010 4.162687 4.869663 5.523563 16 H 4.002602 2.658728 4.603176 4.819784 4.720322 6 7 8 9 10 6 H 0.000000 7 H 5.015903 0.000000 8 H 4.308545 2.473847 0.000000 9 C 3.491967 2.191479 3.450539 0.000000 10 C 2.193089 3.491085 3.945843 1.472638 0.000000 11 C 4.638802 2.648426 4.552717 1.338808 2.459452 12 H 4.935961 3.703697 5.525746 2.148718 2.784852 13 H 5.568715 2.438066 4.732000 2.109847 3.433760 14 C 2.640658 4.615641 5.261525 2.440914 1.318330 15 H 3.714798 4.874560 5.951226 2.723699 2.116680 16 H 2.431277 5.556964 5.883337 3.432658 2.104003 11 12 13 14 15 11 C 0.000000 12 H 1.071692 0.000000 13 H 1.083496 1.801808 0.000000 14 C 2.880795 2.713981 3.927865 0.000000 15 H 2.628142 2.094848 3.622289 1.076030 0.000000 16 H 3.954688 3.739882 4.989668 1.080002 1.803916 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854603 0.695150 0.027276 2 6 0 -0.704083 1.409916 0.028030 3 6 0 -0.650919 -1.427101 -0.052759 4 6 0 -1.827346 -0.754424 -0.016099 5 1 0 -2.823859 1.191031 0.061196 6 1 0 -0.721329 2.498039 0.054273 7 1 0 -0.630643 -2.515100 -0.085327 8 1 0 -2.777198 -1.287887 -0.006797 9 6 0 0.626720 -0.722986 0.014408 10 6 0 0.601891 0.749425 0.021463 11 6 0 1.773377 -1.412833 0.055581 12 1 0 2.731793 -1.018299 0.328168 13 1 0 1.802497 -2.457816 -0.229247 14 6 0 1.706404 1.465034 -0.055661 15 1 0 2.697137 1.046299 -0.024857 16 1 0 1.692952 2.530649 -0.230843 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2717680 2.3816204 1.3810713 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.3728699413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.001791 -0.000668 -0.007836 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.930056758590E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0037 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 0.008392874 -0.004711119 -0.000472688 2 6 -0.015063577 -0.005272945 0.000103949 3 6 -0.011736152 -0.010467697 0.003186357 4 6 0.000015583 0.010470176 -0.000354457 5 1 -0.000951063 0.000870959 0.000528677 6 1 0.001113579 0.000316850 -0.000098531 7 1 0.000891229 0.000841586 0.000385967 8 1 0.000401591 -0.001316181 0.000674574 9 6 -0.001181580 0.003139034 -0.002669513 10 6 -0.025260223 -0.003997589 -0.000490609 11 6 -0.003002111 0.012420418 0.003521668 12 1 0.004399257 -0.001020637 0.003134332 13 1 -0.000033305 0.002314091 -0.006944727 14 6 0.035389233 -0.004119403 0.004075636 15 1 0.003298285 0.001577944 0.000002975 16 1 0.003326379 -0.001045487 -0.004583609 ------------------------------------------------------------------- Cartesian Forces: Max 0.035389233 RMS 0.007888239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042086547 RMS 0.006237263 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.68D-02 DEPred=-2.70D-02 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 8.95D-01 DXNew= 1.4270D+00 2.6836D+00 Trust test= 6.22D-01 RLast= 8.95D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00247 0.00408 0.01500 0.01536 Eigenvalues --- 0.02072 0.02152 0.02155 0.02155 0.02156 Eigenvalues --- 0.02158 0.02159 0.02823 0.13790 0.15838 Eigenvalues --- 0.15985 0.15998 0.15999 0.16000 0.16004 Eigenvalues --- 0.16035 0.21455 0.21993 0.24421 0.24788 Eigenvalues --- 0.24970 0.27672 0.32501 0.33712 0.33721 Eigenvalues --- 0.33726 0.33944 0.37214 0.37222 0.37230 Eigenvalues --- 0.37491 0.42334 0.44243 0.46261 0.46391 Eigenvalues --- 0.46458 0.67403 RFO step: Lambda=-1.44351095D-02 EMin= 2.36382618D-03 Quartic linear search produced a step of 0.02012. Iteration 1 RMS(Cart)= 0.08067342 RMS(Int)= 0.03354687 Iteration 2 RMS(Cart)= 0.03783675 RMS(Int)= 0.00389861 Iteration 3 RMS(Cart)= 0.00303303 RMS(Int)= 0.00257518 Iteration 4 RMS(Cart)= 0.00001220 RMS(Int)= 0.00257517 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00257517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55958 -0.00558 0.00010 -0.02154 -0.02147 2.53810 R2 2.74101 0.00338 0.00011 0.01472 0.01474 2.75574 R3 2.05842 -0.00023 0.00003 -0.00251 -0.00248 2.05594 R4 2.05711 0.00030 0.00003 -0.00168 -0.00165 2.05546 R5 2.76563 0.00943 -0.00029 0.03366 0.03343 2.79906 R6 2.56183 -0.00661 0.00010 -0.02337 -0.02333 2.53850 R7 2.05730 0.00029 0.00004 -0.00165 -0.00161 2.05569 R8 2.75968 0.00914 -0.00011 0.03219 0.03212 2.79180 R9 2.05875 -0.00030 0.00003 -0.00267 -0.00264 2.05611 R10 2.78288 0.01595 -0.00044 0.05092 0.05057 2.83346 R11 2.52998 0.01279 -0.00139 -0.00240 -0.00380 2.52618 R12 2.49128 0.04209 -0.00255 0.07984 0.07729 2.56857 R13 2.02520 0.00290 -0.00005 0.00664 0.00659 2.03179 R14 2.04751 0.00010 -0.00011 0.00380 0.00370 2.05121 R15 2.03340 0.00318 -0.00016 0.00891 0.00876 2.04216 R16 2.04091 0.00191 -0.00019 0.00721 0.00702 2.04793 A1 2.10765 0.00153 -0.00010 0.00308 0.00283 2.11048 A2 2.11249 0.00057 0.00023 0.00729 0.00760 2.12009 A3 2.06305 -0.00210 -0.00014 -0.01037 -0.01043 2.05261 A4 2.11069 -0.00039 0.00030 0.00118 0.00145 2.11214 A5 2.11745 0.00310 0.00000 0.01417 0.01412 2.13157 A6 2.05484 -0.00270 -0.00030 -0.01507 -0.01539 2.03945 A7 2.10931 -0.00031 0.00026 0.00158 0.00183 2.11114 A8 2.11615 0.00298 0.00004 0.01358 0.01355 2.12970 A9 2.05662 -0.00264 -0.00030 -0.01452 -0.01483 2.04179 A10 2.10948 0.00122 -0.00010 0.00219 0.00193 2.11140 A11 2.06317 -0.00198 -0.00014 -0.00995 -0.01001 2.05316 A12 2.11047 0.00076 0.00024 0.00777 0.00809 2.11856 A13 2.05731 -0.00371 -0.00002 -0.01404 -0.01394 2.04337 A14 2.09704 -0.00082 0.00008 -0.00434 -0.00435 2.09269 A15 2.12879 0.00453 -0.00006 0.01848 0.01833 2.14712 A16 2.05590 -0.00509 0.00017 -0.01842 -0.01834 2.03756 A17 2.09777 -0.00010 -0.00003 -0.00062 -0.00099 2.09678 A18 2.12742 0.00527 -0.00012 0.02152 0.02108 2.14851 A19 2.19454 -0.00363 -0.00055 -0.00163 -0.00557 2.18897 A20 2.10818 0.00504 0.00042 0.02481 0.02184 2.13002 A21 1.98001 -0.00135 0.00040 -0.01877 -0.02178 1.95822 A22 2.16336 0.00056 -0.00047 0.01867 0.00622 2.16957 A23 2.13488 0.00278 -0.00002 0.02372 0.01171 2.14658 A24 1.98240 -0.00309 0.00052 -0.02269 -0.03442 1.94798 D1 3.13489 0.00012 0.00005 0.00494 0.00489 3.13978 D2 -0.02888 0.00079 0.00008 0.01985 0.01998 -0.00891 D3 -0.00891 0.00021 0.00001 0.00550 0.00545 -0.00346 D4 3.11050 0.00087 0.00003 0.02041 0.02054 3.13104 D5 0.00352 0.00019 -0.00001 0.00373 0.00383 0.00735 D6 3.13301 0.00029 -0.00005 0.00476 0.00477 3.13777 D7 -3.13592 0.00010 0.00004 0.00317 0.00326 -3.13266 D8 -0.00644 0.00020 0.00000 0.00420 0.00420 -0.00224 D9 -0.00033 -0.00121 -0.00024 -0.02950 -0.02959 -0.02993 D10 3.07309 0.00026 0.00004 0.01169 0.01135 3.08444 D11 3.11976 -0.00055 -0.00022 -0.01487 -0.01491 3.10485 D12 -0.09000 0.00093 0.00006 0.02632 0.02603 -0.06397 D13 -3.14158 0.00000 -0.00001 -0.00151 -0.00154 3.14006 D14 0.01245 -0.00009 0.00004 -0.00244 -0.00239 0.01006 D15 0.05160 -0.00059 0.00012 -0.01618 -0.01605 0.03556 D16 -3.07755 -0.00068 0.00017 -0.01711 -0.01689 -3.09444 D17 -0.07856 0.00033 -0.00030 0.00615 0.00565 -0.07292 D18 3.07310 -0.00013 0.00002 -0.00469 -0.00480 3.06830 D19 3.11311 -0.00030 -0.00018 -0.00853 -0.00875 3.10436 D20 -0.01841 -0.00076 0.00014 -0.01936 -0.01919 -0.03760 D21 0.05206 0.00042 0.00035 0.01546 0.01563 0.06769 D22 -3.02013 -0.00085 0.00006 -0.02553 -0.02566 -3.04579 D23 -3.09979 0.00085 0.00002 0.02636 0.02628 -3.07352 D24 0.11120 -0.00042 -0.00027 -0.01463 -0.01501 0.09619 D25 -2.88129 -0.00350 -0.01011 -0.19809 -0.20830 -3.08959 D26 0.29512 -0.00563 -0.00556 -0.36432 -0.36966 -0.07454 D27 0.27080 -0.00392 -0.00978 -0.20918 -0.21919 0.05161 D28 -2.83598 -0.00605 -0.00523 -0.37542 -0.38055 3.06666 D29 3.09640 -0.00044 0.00498 -0.05610 -0.05030 3.04610 D30 -0.12692 0.00352 0.00125 0.25756 0.25758 0.13065 D31 -0.11622 0.00068 0.00529 -0.01481 -0.00830 -0.12452 D32 2.94364 0.00463 0.00156 0.29884 0.29958 -3.03997 Item Value Threshold Converged? Maximum Force 0.042087 0.000450 NO RMS Force 0.006237 0.000300 NO Maximum Displacement 0.579222 0.001800 NO RMS Displacement 0.109486 0.001200 NO Predicted change in Energy=-1.088921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.166195 1.189618 0.051794 2 6 0 -8.826816 1.177363 -0.047424 3 6 0 -10.260344 3.626527 0.058205 4 6 0 -10.901796 2.447407 0.110356 5 1 0 -10.741400 0.266937 0.089856 6 1 0 -8.276468 0.240111 -0.089529 7 1 0 -10.809437 4.564645 0.100489 8 1 0 -11.985892 2.395002 0.186768 9 6 0 -8.794595 3.714423 -0.104393 10 6 0 -8.030348 2.424445 -0.113547 11 6 0 -8.209063 4.909000 -0.235423 12 1 0 -7.159942 5.073632 -0.403485 13 1 0 -8.783159 5.828271 -0.295112 14 6 0 -6.672766 2.366186 -0.146517 15 1 0 -6.029343 3.224155 -0.279672 16 1 0 -6.124255 1.436768 -0.245307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343105 0.000000 3 C 2.438736 2.839817 0.000000 4 C 1.458277 2.437919 1.343319 0.000000 5 H 1.087956 2.124465 3.394004 2.186458 0.000000 6 H 2.119577 1.087703 3.927519 3.435762 2.471596 7 H 3.436123 3.927638 1.087822 2.119274 4.298260 8 H 2.186885 3.393707 2.123841 1.088048 2.467146 9 C 2.877556 2.537904 1.477357 2.468146 3.963956 10 C 2.472647 1.481197 2.539170 2.880257 3.470737 11 C 4.212679 3.787093 2.436946 3.664671 5.297856 12 H 4.932586 4.252783 3.452501 4.600279 6.014528 13 H 4.852859 4.657703 2.674805 4.010395 5.908582 14 C 3.691570 2.462326 3.808029 4.237603 4.584376 15 H 4.621986 3.474068 4.263500 4.949370 5.575407 16 H 4.060374 2.722184 4.689818 4.896202 4.774817 6 7 8 9 10 6 H 0.000000 7 H 5.015340 0.000000 8 H 4.298805 2.469583 0.000000 9 C 3.512766 2.196461 3.465548 0.000000 10 C 2.198287 3.514201 3.967038 1.499401 0.000000 11 C 4.671654 2.644496 4.556629 1.336798 2.493954 12 H 4.970727 3.719122 5.550969 2.146857 2.803545 13 H 5.614849 2.420548 4.719856 2.122464 3.490805 14 C 2.663702 4.691085 5.323647 2.514294 1.359231 15 H 3.740353 4.979029 6.032042 2.813842 2.161285 16 H 2.467444 5.643945 5.955140 3.512590 2.150827 11 12 13 14 15 11 C 0.000000 12 H 1.075176 0.000000 13 H 1.085453 1.793337 0.000000 14 C 2.972207 2.762903 4.057323 0.000000 15 H 2.755329 2.171209 3.790140 1.080663 0.000000 16 H 4.050051 3.784765 5.133960 1.083717 1.790234 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.835754 0.755041 0.030677 2 6 0 -0.673947 1.428936 0.031059 3 6 0 -0.715102 -1.409314 -0.053808 4 6 0 -1.856722 -0.702298 -0.017252 5 1 0 -2.792300 1.272067 0.067433 6 1 0 -0.656535 2.515968 0.065084 7 1 0 -0.731015 -2.496478 -0.088134 8 1 0 -2.827532 -1.193564 -0.011504 9 6 0 0.610720 -0.759539 -0.003089 10 6 0 0.636582 0.739637 -0.005394 11 6 0 1.717971 -1.507162 0.042561 12 1 0 2.721351 -1.130155 0.126822 13 1 0 1.679413 -2.589681 0.112372 14 6 0 1.786050 1.462103 -0.070778 15 1 0 2.777475 1.035655 -0.015538 16 1 0 1.810355 2.541771 0.019604 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1775059 2.3521804 1.3529893 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.3414756315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.000431 0.000060 0.016652 Ang= -1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.896327423129E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003844925 0.000400793 0.000114987 2 6 0.007509247 0.006390336 -0.001180255 3 6 0.004611817 0.001064183 -0.003015125 4 6 -0.002022476 -0.003355273 -0.000169490 5 1 -0.001216960 -0.000123042 0.000315790 6 1 0.001917166 -0.000084870 0.000138639 7 1 0.000789043 0.001721727 0.000600611 8 1 -0.000634136 -0.001153100 0.001026850 9 6 0.001421026 -0.013794544 0.004428727 10 6 0.012882145 0.001135387 0.005235238 11 6 -0.001781842 0.008133711 -0.009334307 12 1 0.002275812 -0.001267190 0.002584406 13 1 0.001877766 -0.000229277 0.003465871 14 6 -0.019776794 -0.000535412 -0.015905585 15 1 -0.002126817 0.000514488 0.005856870 16 1 -0.001880073 0.001182084 0.005836772 ------------------------------------------------------------------- Cartesian Forces: Max 0.019776794 RMS 0.005565984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023702425 RMS 0.003793915 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.37D-03 DEPred=-1.09D-02 R= 3.10D-01 Trust test= 3.10D-01 RLast= 7.45D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00315 0.01425 0.01501 0.01586 Eigenvalues --- 0.02129 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02168 0.03678 0.13092 0.15501 Eigenvalues --- 0.15954 0.15993 0.15999 0.16000 0.16002 Eigenvalues --- 0.16028 0.21389 0.21999 0.24418 0.24889 Eigenvalues --- 0.25001 0.29471 0.32488 0.33711 0.33720 Eigenvalues --- 0.33726 0.33915 0.37132 0.37222 0.37231 Eigenvalues --- 0.37503 0.42299 0.44213 0.46155 0.46389 Eigenvalues --- 0.46500 0.58540 RFO step: Lambda=-2.38607211D-03 EMin= 2.37297168D-03 Quartic linear search produced a step of -0.34705. Iteration 1 RMS(Cart)= 0.03844552 RMS(Int)= 0.00345476 Iteration 2 RMS(Cart)= 0.00303305 RMS(Int)= 0.00183861 Iteration 3 RMS(Cart)= 0.00001197 RMS(Int)= 0.00183858 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00183858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53810 0.00469 0.00745 0.00217 0.00963 2.54773 R2 2.75574 -0.00097 -0.00511 0.00150 -0.00360 2.75215 R3 2.05594 0.00076 0.00086 0.00144 0.00230 2.05824 R4 2.05546 0.00104 0.00057 0.00310 0.00368 2.05914 R5 2.79906 -0.00737 -0.01160 -0.00399 -0.01560 2.78346 R6 2.53850 0.00465 0.00810 0.00138 0.00949 2.54800 R7 2.05569 0.00111 0.00056 0.00322 0.00378 2.05946 R8 2.79180 -0.00246 -0.01115 0.00348 -0.00767 2.78413 R9 2.05611 0.00076 0.00092 0.00133 0.00224 2.05836 R10 2.83346 -0.01000 -0.01755 -0.00262 -0.02019 2.81327 R11 2.52618 0.00729 0.00132 0.02882 0.03013 2.55632 R12 2.56857 -0.02370 -0.02682 0.00429 -0.02253 2.54604 R13 2.03179 0.00162 -0.00229 0.00633 0.00404 2.03583 R14 2.05121 -0.00138 -0.00128 -0.00413 -0.00541 2.04580 R15 2.04216 -0.00158 -0.00304 0.00030 -0.00274 2.03942 R16 2.04793 -0.00250 -0.00244 -0.00356 -0.00600 2.04193 A1 2.11048 -0.00173 -0.00098 -0.00251 -0.00351 2.10698 A2 2.12009 0.00188 -0.00264 0.00836 0.00572 2.12580 A3 2.05261 -0.00015 0.00362 -0.00584 -0.00222 2.05039 A4 2.11214 0.00173 -0.00050 0.00746 0.00690 2.11904 A5 2.13157 -0.00018 -0.00490 0.00392 -0.00108 2.13049 A6 2.03945 -0.00155 0.00534 -0.01120 -0.00591 2.03354 A7 2.11114 0.00157 -0.00063 0.00683 0.00597 2.11711 A8 2.12970 -0.00005 -0.00470 0.00589 0.00098 2.13068 A9 2.04179 -0.00150 0.00515 -0.01132 -0.00640 2.03539 A10 2.11140 -0.00205 -0.00067 -0.00346 -0.00413 2.10727 A11 2.05316 -0.00012 0.00347 -0.00611 -0.00268 2.05049 A12 2.11856 0.00218 -0.00281 0.00971 0.00686 2.12543 A13 2.04337 0.00054 0.00484 -0.00408 0.00069 2.04406 A14 2.09269 0.00178 0.00151 0.00270 0.00418 2.09687 A15 2.14712 -0.00232 -0.00636 0.00138 -0.00502 2.14210 A16 2.03756 0.00350 0.00637 0.00122 0.00753 2.04509 A17 2.09678 -0.00057 0.00034 -0.00190 -0.00153 2.09525 A18 2.14851 -0.00293 -0.00732 0.00162 -0.00567 2.14284 A19 2.18897 -0.00286 0.00193 -0.03382 -0.03084 2.15813 A20 2.13002 0.00290 -0.00758 0.02744 0.02091 2.15093 A21 1.95822 0.00046 0.00756 0.00327 0.01188 1.97010 A22 2.16957 -0.00123 -0.00216 0.00119 -0.00989 2.15969 A23 2.14658 0.00050 -0.00406 0.01819 0.00521 2.15179 A24 1.94798 0.00228 0.01194 0.01721 0.02020 1.96818 D1 3.13978 -0.00022 -0.00170 0.00014 -0.00166 3.13812 D2 -0.00891 0.00020 -0.00693 0.02976 0.02274 0.01384 D3 -0.00346 0.00003 -0.00189 0.00766 0.00572 0.00226 D4 3.13104 0.00045 -0.00713 0.03729 0.03013 -3.12202 D5 0.00735 0.00007 -0.00133 0.00604 0.00467 0.01202 D6 3.13777 0.00051 -0.00165 0.01989 0.01824 -3.12718 D7 -3.13266 -0.00017 -0.00113 -0.00122 -0.00241 -3.13507 D8 -0.00224 0.00026 -0.00146 0.01264 0.01116 0.00892 D9 -0.02993 -0.00020 0.01027 -0.03367 -0.02353 -0.05346 D10 3.08444 -0.00028 -0.00394 0.00369 -0.00006 3.08438 D11 3.10485 0.00021 0.00517 -0.00515 -0.00021 3.10465 D12 -0.06397 0.00013 -0.00903 0.03222 0.02326 -0.04071 D13 3.14006 0.00041 0.00054 0.01006 0.01078 -3.13234 D14 0.01006 -0.00003 0.00083 -0.00422 -0.00332 0.00674 D15 0.03556 -0.00050 0.00557 -0.03625 -0.03065 0.00491 D16 -3.09444 -0.00094 0.00586 -0.05052 -0.04475 -3.13919 D17 -0.07292 0.00049 -0.00196 0.02997 0.02812 -0.04479 D18 3.06830 0.00054 0.00166 0.00854 0.01020 3.07850 D19 3.10436 -0.00045 0.00304 -0.01494 -0.01171 3.09265 D20 -0.03760 -0.00040 0.00666 -0.03637 -0.02964 -0.06724 D21 0.06769 -0.00008 -0.00542 0.00410 -0.00122 0.06647 D22 -3.04579 -0.00004 0.00891 -0.03442 -0.02546 -3.07125 D23 -3.07352 -0.00013 -0.00912 0.02625 0.01721 -3.05631 D24 0.09619 -0.00009 0.00521 -0.01226 -0.00704 0.08915 D25 -3.08959 -0.00237 0.07229 -0.05557 0.01675 -3.07283 D26 -0.07454 0.00300 0.12829 -0.08805 0.04019 -0.03435 D27 0.05161 -0.00232 0.07607 -0.07833 -0.00222 0.04940 D28 3.06666 0.00305 0.13207 -0.11082 0.02122 3.08788 D29 3.04610 0.00470 0.01746 0.13105 0.14827 -3.08881 D30 0.13065 -0.00468 -0.08939 -0.08558 -0.17455 -0.04389 D31 -0.12452 0.00472 0.00288 0.17087 0.17333 0.04881 D32 -3.03997 -0.00466 -0.10397 -0.04576 -0.14950 3.09372 Item Value Threshold Converged? Maximum Force 0.023702 0.000450 NO RMS Force 0.003794 0.000300 NO Maximum Displacement 0.160025 0.001800 NO RMS Displacement 0.038979 0.001200 NO Predicted change in Energy=-2.607188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.167340 1.184675 0.045560 2 6 0 -8.825302 1.180407 -0.083120 3 6 0 -10.259732 3.621439 0.047165 4 6 0 -10.903662 2.439014 0.119623 5 1 0 -10.741310 0.260815 0.103373 6 1 0 -8.262852 0.248663 -0.136374 7 1 0 -10.800573 4.565491 0.110148 8 1 0 -11.984983 2.380971 0.237130 9 6 0 -8.797895 3.707666 -0.114726 10 6 0 -8.040945 2.425952 -0.137529 11 6 0 -8.200071 4.912853 -0.256312 12 1 0 -7.145862 5.038514 -0.439240 13 1 0 -8.747191 5.846433 -0.289290 14 6 0 -6.696097 2.374144 -0.200266 15 1 0 -6.061686 3.247181 -0.194991 16 1 0 -6.136318 1.450273 -0.174094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348199 0.000000 3 C 2.438516 2.834290 0.000000 4 C 1.456373 2.438191 1.348342 0.000000 5 H 1.089174 2.133428 3.395419 2.184301 0.000000 6 H 2.129857 1.089648 3.923880 3.440501 2.490056 7 H 3.440214 3.924008 1.089821 2.128995 4.305089 8 H 2.184411 3.395217 2.133387 1.089235 2.461641 9 C 2.875162 2.527605 1.473300 2.469545 3.962980 10 C 2.468976 1.472942 2.527116 2.874273 3.469556 11 C 4.226179 3.788411 2.449908 3.683831 5.313071 12 H 4.921019 4.222834 3.455557 4.603345 6.004005 13 H 4.884766 4.671231 2.711380 4.053157 5.943889 14 C 3.677607 2.443817 3.783710 4.220206 4.574068 15 H 4.600890 3.452773 4.221646 4.919029 5.559342 16 H 4.045729 2.704023 4.665347 4.877648 4.764215 6 7 8 9 10 6 H 0.000000 7 H 5.013562 0.000000 8 H 4.305868 2.488188 0.000000 9 C 3.500206 2.190240 3.470080 0.000000 10 C 2.188568 3.500645 3.962049 1.488719 0.000000 11 C 4.666154 2.649068 4.580335 1.352744 2.494817 12 H 4.927684 3.725921 5.562113 2.146084 2.778072 13 H 5.620765 2.452905 4.771775 2.146478 3.495927 14 C 2.641301 4.663162 5.306946 2.490613 1.347307 15 H 3.720172 4.928296 6.001874 2.775847 2.143638 16 H 2.442834 5.616106 5.936513 3.490464 2.140301 11 12 13 14 15 11 C 0.000000 12 H 1.077316 0.000000 13 H 1.082589 1.799853 0.000000 14 C 2.951292 2.712612 4.033820 0.000000 15 H 2.711257 2.108072 3.738574 1.079212 0.000000 16 H 4.031786 3.736971 5.114308 1.080544 1.798579 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851720 0.722872 0.028591 2 6 0 -0.694641 1.414567 0.047754 3 6 0 -0.686911 -1.418212 -0.044459 4 6 0 -1.847706 -0.732474 -0.025944 5 1 0 -2.819397 1.222411 0.047626 6 1 0 -0.684517 2.503523 0.085249 7 1 0 -0.673106 -2.506828 -0.093803 8 1 0 -2.812583 -1.237156 -0.053164 9 6 0 0.621729 -0.742558 -0.004891 10 6 0 0.616954 0.746151 -0.002209 11 6 0 1.760677 -1.470477 0.048468 12 1 0 2.742535 -1.036857 0.140873 13 1 0 1.772061 -2.551981 0.095568 14 6 0 1.746467 1.479222 -0.047424 15 1 0 2.734452 1.053389 -0.132575 16 1 0 1.751458 2.558951 -0.089088 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2062481 2.3503587 1.3576544 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5194156511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000147 -0.000134 -0.009592 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.878758707350E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001735626 -0.001039231 -0.000163952 2 6 -0.001458675 0.000482547 0.000792252 3 6 0.000409170 -0.001196923 0.001406256 4 6 0.000045425 0.002098911 0.000099688 5 1 -0.000118097 0.000296363 -0.000320330 6 1 0.000190039 0.000041501 -0.000285714 7 1 0.000373789 0.000197607 -0.000385145 8 1 0.000237457 -0.000233208 -0.000138449 9 6 0.004964250 0.008622270 -0.001606666 10 6 0.003997939 0.001366926 -0.001241725 11 6 -0.007502471 -0.009382958 -0.005409858 12 1 0.001167607 -0.000056412 0.002501064 13 1 0.000882802 -0.001662264 0.002655694 14 6 -0.004132771 -0.000165504 0.006851091 15 1 -0.000228912 0.000298685 -0.002246265 16 1 -0.000563177 0.000331688 -0.002507941 ------------------------------------------------------------------- Cartesian Forces: Max 0.009382958 RMS 0.002903322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012273634 RMS 0.001796394 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.76D-03 DEPred=-2.61D-03 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 2.4000D+00 1.0441D+00 Trust test= 6.74D-01 RLast= 3.48D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00328 0.01404 0.01520 0.01612 Eigenvalues --- 0.02149 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02248 0.03449 0.13075 0.15599 Eigenvalues --- 0.15950 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16026 0.21418 0.22000 0.24434 0.24820 Eigenvalues --- 0.25001 0.32295 0.33699 0.33711 0.33725 Eigenvalues --- 0.33843 0.34589 0.37091 0.37227 0.37324 Eigenvalues --- 0.37696 0.42403 0.44222 0.46008 0.46386 Eigenvalues --- 0.46957 0.48384 RFO step: Lambda=-3.86462311D-03 EMin= 2.37417285D-03 Quartic linear search produced a step of -0.22318. Iteration 1 RMS(Cart)= 0.05959649 RMS(Int)= 0.03179450 Iteration 2 RMS(Cart)= 0.02952640 RMS(Int)= 0.01081324 Iteration 3 RMS(Cart)= 0.00223546 RMS(Int)= 0.01055636 Iteration 4 RMS(Cart)= 0.00004391 RMS(Int)= 0.01055629 Iteration 5 RMS(Cart)= 0.00000217 RMS(Int)= 0.01055629 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.01055629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54773 -0.00130 -0.00215 0.00940 0.00725 2.55498 R2 2.75215 0.00071 0.00080 -0.00283 -0.00203 2.75012 R3 2.05824 -0.00021 -0.00051 0.00210 0.00158 2.05982 R4 2.05914 0.00008 -0.00082 0.00392 0.00310 2.06224 R5 2.78346 -0.00033 0.00348 -0.01849 -0.01500 2.76845 R6 2.54800 -0.00141 -0.00212 0.00912 0.00700 2.55499 R7 2.05946 -0.00004 -0.00084 0.00380 0.00296 2.06242 R8 2.78413 -0.00132 0.00171 -0.01115 -0.00943 2.77470 R9 2.05836 -0.00024 -0.00050 0.00198 0.00148 2.05984 R10 2.81327 -0.00240 0.00451 -0.02750 -0.02299 2.79028 R11 2.55632 -0.01227 -0.00673 0.00625 -0.00047 2.55584 R12 2.54604 -0.00503 0.00503 -0.04230 -0.03727 2.50877 R13 2.03583 0.00071 -0.00090 0.00575 0.00484 2.04067 R14 2.04580 -0.00196 0.00121 -0.00907 -0.00786 2.03794 R15 2.03942 0.00010 0.00061 -0.00304 -0.00243 2.03699 R16 2.04193 -0.00064 0.00134 -0.00764 -0.00631 2.03563 A1 2.10698 -0.00025 0.00078 -0.00462 -0.00384 2.10313 A2 2.12580 0.00036 -0.00128 0.00827 0.00700 2.13280 A3 2.05039 -0.00011 0.00050 -0.00368 -0.00318 2.04721 A4 2.11904 0.00023 -0.00154 0.00908 0.00755 2.12659 A5 2.13049 -0.00005 0.00024 -0.00115 -0.00089 2.12960 A6 2.03354 -0.00018 0.00132 -0.00811 -0.00678 2.02676 A7 2.11711 0.00049 -0.00133 0.00918 0.00787 2.12498 A8 2.13068 -0.00004 -0.00022 0.00050 0.00031 2.13099 A9 2.03539 -0.00045 0.00143 -0.00977 -0.00832 2.02707 A10 2.10727 -0.00025 0.00092 -0.00548 -0.00457 2.10270 A11 2.05049 -0.00013 0.00060 -0.00411 -0.00351 2.04698 A12 2.12543 0.00038 -0.00153 0.00958 0.00805 2.13347 A13 2.04406 0.00061 -0.00015 0.00195 0.00179 2.04585 A14 2.09687 -0.00019 -0.00093 0.00544 0.00448 2.10135 A15 2.14210 -0.00041 0.00112 -0.00723 -0.00613 2.13597 A16 2.04509 -0.00005 -0.00168 0.00804 0.00634 2.05143 A17 2.09525 0.00044 0.00034 0.00042 0.00074 2.09599 A18 2.14284 -0.00039 0.00127 -0.00839 -0.00715 2.13569 A19 2.15813 0.00004 0.00688 -0.01131 -0.05253 2.10561 A20 2.15093 -0.00021 -0.00467 0.03406 -0.01851 2.13242 A21 1.97010 0.00051 -0.00265 0.02752 -0.02893 1.94117 A22 2.15969 -0.00012 0.00221 -0.01072 -0.01395 2.14573 A23 2.15179 0.00007 -0.00116 0.00427 -0.00233 2.14946 A24 1.96818 0.00034 -0.00451 0.01995 0.00995 1.97813 D1 3.13812 0.00007 0.00037 -0.00230 -0.00194 3.13618 D2 0.01384 -0.00021 -0.00508 0.01027 0.00516 0.01899 D3 0.00226 -0.00001 -0.00128 0.00377 0.00249 0.00475 D4 -3.12202 -0.00029 -0.00672 0.01633 0.00958 -3.11244 D5 0.01202 0.00014 -0.00104 0.00962 0.00855 0.02056 D6 -3.12718 0.00000 -0.00407 0.01870 0.01462 -3.11256 D7 -3.13507 0.00022 0.00054 0.00385 0.00436 -3.13071 D8 0.00892 0.00007 -0.00249 0.01293 0.01044 0.01936 D9 -0.05346 -0.00004 0.00525 -0.02089 -0.01565 -0.06911 D10 3.08438 0.00016 0.00001 0.00131 0.00139 3.08577 D11 3.10465 -0.00031 0.00005 -0.00907 -0.00907 3.09558 D12 -0.04071 -0.00012 -0.00519 0.01313 0.00797 -0.03274 D13 -3.13234 -0.00020 -0.00241 0.00612 0.00378 -3.12856 D14 0.00674 -0.00005 0.00074 -0.00338 -0.00262 0.00413 D15 0.00491 0.00017 0.00684 -0.01827 -0.01142 -0.00651 D16 -3.13919 0.00032 0.00999 -0.02777 -0.01782 3.12618 D17 -0.04479 -0.00043 -0.00628 0.00695 0.00069 -0.04410 D18 3.07850 0.00008 -0.00228 0.01638 0.01418 3.09269 D19 3.09265 -0.00007 0.00261 -0.01631 -0.01368 3.07898 D20 -0.06724 0.00043 0.00661 -0.00688 -0.00018 -0.06742 D21 0.06647 0.00036 0.00027 0.01228 0.01258 0.07905 D22 -3.07125 0.00015 0.00568 -0.01060 -0.00490 -3.07615 D23 -3.05631 -0.00017 -0.00384 0.00244 -0.00133 -3.05764 D24 0.08915 -0.00037 0.00157 -0.02044 -0.01880 0.07035 D25 -3.07283 -0.00251 -0.00374 -0.27360 -0.26696 2.94339 D26 -0.03435 0.00191 -0.00897 0.37147 0.35214 0.31779 D27 0.04940 -0.00196 0.00049 -0.26351 -0.25266 -0.20326 D28 3.08788 0.00246 -0.00474 0.38156 0.36644 -2.82886 D29 -3.08881 -0.00201 -0.03309 -0.10391 -0.13665 3.05772 D30 -0.04389 0.00202 0.03896 0.08196 0.12059 0.07670 D31 0.04881 -0.00180 -0.03868 -0.08038 -0.11873 -0.06993 D32 3.09372 0.00223 0.03337 0.10549 0.13851 -3.05096 Item Value Threshold Converged? Maximum Force 0.012274 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.349681 0.001800 NO RMS Displacement 0.082188 0.001200 NO Predicted change in Energy=-2.600014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.162982 1.184326 0.073794 2 6 0 -8.816336 1.188433 -0.046735 3 6 0 -10.262294 3.617952 -0.023146 4 6 0 -10.906202 2.435295 0.098215 5 1 0 -10.735144 0.261088 0.165377 6 1 0 -8.236834 0.263857 -0.062444 7 1 0 -10.797430 4.568739 0.004398 8 1 0 -11.986944 2.371991 0.225212 9 6 0 -8.804194 3.700413 -0.175053 10 6 0 -8.048092 2.432822 -0.133521 11 6 0 -8.201031 4.898200 -0.350382 12 1 0 -7.127265 4.989198 -0.280490 13 1 0 -8.688439 5.828178 -0.104247 14 6 0 -6.722160 2.394119 -0.187221 15 1 0 -6.115259 3.273900 -0.327162 16 1 0 -6.161215 1.475980 -0.239535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352036 0.000000 3 C 2.437580 2.827351 0.000000 4 C 1.455299 2.437871 1.352045 0.000000 5 H 1.090012 2.141678 3.395242 2.181960 0.000000 6 H 2.139129 1.091289 3.918417 3.444776 2.508678 7 H 3.444065 3.918394 1.091386 2.138274 4.311108 8 H 2.181814 3.395220 2.142083 1.090018 2.454893 9 C 2.870353 2.515285 1.468309 2.468530 3.958967 10 C 2.464647 1.465003 2.513843 2.867491 3.467855 11 C 4.221615 3.772687 2.448453 3.685796 5.309477 12 H 4.880383 4.165743 3.431464 4.576702 5.964110 13 H 4.875585 4.641863 2.714534 4.058462 5.937524 14 C 3.656636 2.420535 3.749299 4.193970 4.558310 15 H 4.572872 3.423979 4.172373 4.882350 5.537416 16 H 4.024597 2.677596 4.631816 4.852758 4.749814 6 7 8 9 10 6 H 0.000000 7 H 5.009304 0.000000 8 H 4.311648 2.507868 0.000000 9 C 3.484895 2.181555 3.472005 0.000000 10 C 2.178321 3.484254 3.955622 1.476551 0.000000 11 C 4.643417 2.641156 4.587612 1.352493 2.479618 12 H 4.858758 3.705139 5.542742 2.117586 2.721136 13 H 5.582773 2.458828 4.788936 2.132087 3.455336 14 C 2.616835 4.623150 5.280961 2.457930 1.327583 15 H 3.692088 4.869216 5.966175 2.726797 2.116779 16 H 2.410144 5.578454 5.912524 3.455083 2.118275 11 12 13 14 15 11 C 0.000000 12 H 1.079879 0.000000 13 H 1.078429 1.781071 0.000000 14 C 2.912748 2.628163 3.958017 0.000000 15 H 2.643735 1.992130 3.632531 1.077927 0.000000 16 H 3.985564 3.643848 5.034560 1.077207 1.800641 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857071 0.707585 0.013171 2 6 0 -0.699530 1.406029 0.029802 3 6 0 -0.669239 -1.420826 -0.013624 4 6 0 -1.841507 -0.747217 -0.021511 5 1 0 -2.830950 1.197155 0.015480 6 1 0 -0.685594 2.497027 0.050792 7 1 0 -0.632981 -2.510962 -0.051205 8 1 0 -2.804457 -1.256379 -0.061765 9 6 0 0.626596 -0.731253 0.021496 10 6 0 0.607190 0.744843 -0.009579 11 6 0 1.777140 -1.439349 0.085421 12 1 0 2.730146 -0.956281 -0.071305 13 1 0 1.822730 -2.485531 -0.172328 14 6 0 1.718668 1.469395 -0.055593 15 1 0 2.704024 1.034736 -0.010079 16 1 0 1.723596 2.545001 0.002917 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2579202 2.3609033 1.3703164 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.0567422100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000184 -0.000058 -0.004757 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.950083969862E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0038 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 0.005796810 -0.002097227 -0.000329710 2 6 -0.009553458 -0.006246272 0.003891672 3 6 -0.005784993 -0.003340680 0.001220756 4 6 0.001490207 0.005990652 0.000022100 5 1 0.000881930 0.000463188 -0.000832060 6 1 -0.001423138 -0.000173956 -0.000321369 7 1 -0.000441837 -0.001117690 -0.000812781 8 1 0.000858431 0.000657107 -0.000489045 9 6 -0.001814833 0.012669403 -0.006451595 10 6 -0.015607986 -0.001167576 -0.002936862 11 6 -0.000316933 -0.008960674 0.036947964 12 1 0.002378112 0.002165483 -0.012284918 13 1 -0.003316446 0.002621946 -0.013998696 14 6 0.020659392 -0.001784385 -0.011602040 15 1 0.003454930 0.001493310 0.003753986 16 1 0.002739813 -0.001172629 0.004222595 ------------------------------------------------------------------- Cartesian Forces: Max 0.036947964 RMS 0.008132201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027010052 RMS 0.004982867 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 7.13D-03 DEPred=-2.60D-03 R=-2.74D+00 Trust test=-2.74D+00 RLast= 6.85D-01 DXMaxT set to 7.14D-01 ITU= -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81233. Iteration 1 RMS(Cart)= 0.05758488 RMS(Int)= 0.01764156 Iteration 2 RMS(Cart)= 0.01738951 RMS(Int)= 0.00173973 Iteration 3 RMS(Cart)= 0.00076220 RMS(Int)= 0.00156727 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00156727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55498 -0.00576 -0.00589 0.00000 -0.00589 2.54909 R2 2.75012 0.00222 0.00165 0.00000 0.00165 2.75177 R3 2.05982 -0.00093 -0.00129 0.00000 -0.00129 2.05854 R4 2.06224 -0.00060 -0.00252 0.00000 -0.00252 2.05972 R5 2.76845 0.00807 0.01219 0.00000 0.01219 2.78064 R6 2.55499 -0.00571 -0.00568 0.00000 -0.00568 2.54931 R7 2.06242 -0.00078 -0.00240 0.00000 -0.00240 2.06002 R8 2.77470 0.00284 0.00766 0.00000 0.00766 2.78236 R9 2.05984 -0.00095 -0.00120 0.00000 -0.00120 2.05863 R10 2.79028 0.01040 0.01868 0.00000 0.01868 2.80896 R11 2.55584 -0.00564 0.00038 0.00000 0.00038 2.55623 R12 2.50877 0.02701 0.03028 0.00000 0.03028 2.53905 R13 2.04067 0.00175 -0.00393 0.00000 -0.00393 2.03674 R14 2.03794 0.00056 0.00639 0.00000 0.00639 2.04432 R15 2.03699 0.00268 0.00197 0.00000 0.00197 2.03896 R16 2.03563 0.00222 0.00512 0.00000 0.00512 2.04075 A1 2.10313 0.00160 0.00312 0.00000 0.00313 2.10626 A2 2.13280 -0.00136 -0.00568 0.00000 -0.00568 2.12712 A3 2.04721 -0.00023 0.00258 0.00000 0.00258 2.04979 A4 2.12659 -0.00156 -0.00614 0.00000 -0.00614 2.12046 A5 2.12960 0.00052 0.00073 0.00000 0.00073 2.13032 A6 2.02676 0.00105 0.00551 0.00000 0.00551 2.03227 A7 2.12498 -0.00114 -0.00639 0.00000 -0.00638 2.11859 A8 2.13099 0.00057 -0.00025 0.00000 -0.00025 2.13074 A9 2.02707 0.00059 0.00676 0.00000 0.00676 2.03383 A10 2.10270 0.00193 0.00371 0.00000 0.00371 2.10642 A11 2.04698 -0.00032 0.00285 0.00000 0.00285 2.04983 A12 2.13347 -0.00160 -0.00654 0.00000 -0.00654 2.12694 A13 2.04585 -0.00084 -0.00146 0.00000 -0.00145 2.04440 A14 2.10135 -0.00198 -0.00364 0.00000 -0.00364 2.09771 A15 2.13597 0.00281 0.00498 0.00000 0.00499 2.14096 A16 2.05143 -0.00370 -0.00515 0.00000 -0.00514 2.04629 A17 2.09599 0.00064 -0.00060 0.00000 -0.00059 2.09540 A18 2.13569 0.00308 0.00581 0.00000 0.00581 2.14150 A19 2.10561 0.00739 0.04267 0.00000 0.05024 2.15585 A20 2.13242 0.00435 0.01504 0.00000 0.02261 2.15503 A21 1.94117 -0.00149 0.02350 0.00000 0.03108 1.97225 A22 2.14573 0.00211 0.01133 0.00000 0.01261 2.15834 A23 2.14946 0.00111 0.00190 0.00000 0.00317 2.15263 A24 1.97813 -0.00228 -0.00808 0.00000 -0.00680 1.97133 D1 3.13618 0.00047 0.00157 0.00000 0.00158 3.13776 D2 0.01899 -0.00037 -0.00419 0.00000 -0.00418 0.01481 D3 0.00475 -0.00002 -0.00202 0.00000 -0.00202 0.00273 D4 -3.11244 -0.00086 -0.00778 0.00000 -0.00778 -3.12022 D5 0.02056 -0.00007 -0.00694 0.00000 -0.00694 0.01363 D6 -3.11256 -0.00044 -0.01187 0.00000 -0.01187 -3.12443 D7 -3.13071 0.00039 -0.00355 0.00000 -0.00354 -3.13425 D8 0.01936 0.00003 -0.00848 0.00000 -0.00848 0.01088 D9 -0.06911 0.00114 0.01271 0.00000 0.01272 -0.05639 D10 3.08577 0.00004 -0.00113 0.00000 -0.00114 3.08462 D11 3.09558 0.00038 0.00737 0.00000 0.00738 3.10296 D12 -0.03274 -0.00072 -0.00647 0.00000 -0.00648 -0.03921 D13 -3.12856 -0.00057 -0.00307 0.00000 -0.00309 -3.13165 D14 0.00413 -0.00017 0.00212 0.00000 0.00212 0.00625 D15 -0.00651 0.00002 0.00928 0.00000 0.00927 0.00276 D16 3.12618 0.00041 0.01447 0.00000 0.01448 3.14066 D17 -0.04410 0.00058 -0.00056 0.00000 -0.00056 -0.04467 D18 3.09269 -0.00078 -0.01152 0.00000 -0.01153 3.08115 D19 3.07898 0.00111 0.01111 0.00000 0.01110 3.09008 D20 -0.06742 -0.00024 0.00015 0.00000 0.00013 -0.06729 D21 0.07905 -0.00125 -0.01022 0.00000 -0.01022 0.06882 D22 -3.07615 -0.00014 0.00398 0.00000 0.00397 -3.07217 D23 -3.05764 0.00015 0.00108 0.00000 0.00107 -3.05657 D24 0.07035 0.00126 0.01527 0.00000 0.01526 0.08562 D25 2.94339 0.01139 0.21686 0.00000 0.21682 -3.12297 D26 0.31779 -0.01194 -0.28605 0.00000 -0.28602 0.03177 D27 -0.20326 0.00995 0.20524 0.00000 0.20521 0.00194 D28 -2.82886 -0.01338 -0.29767 0.00000 -0.29764 -3.12650 D29 3.05772 0.00416 0.11101 0.00000 0.11103 -3.11443 D30 0.07670 -0.00330 -0.09796 0.00000 -0.09799 -0.02129 D31 -0.06993 0.00306 0.09645 0.00000 0.09648 0.02655 D32 -3.05096 -0.00441 -0.11252 0.00000 -0.11254 3.11969 Item Value Threshold Converged? Maximum Force 0.027010 0.000450 NO RMS Force 0.004983 0.000300 NO Maximum Displacement 0.284021 0.001800 NO RMS Displacement 0.067267 0.001200 NO Predicted change in Energy=-6.230671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.166964 1.183770 0.050948 2 6 0 -8.824058 1.180969 -0.076252 3 6 0 -10.260561 3.620260 0.034226 4 6 0 -10.904526 2.437657 0.115819 5 1 0 -10.740630 0.259953 0.115073 6 1 0 -8.258444 0.250410 -0.122546 7 1 0 -10.800291 4.565698 0.090695 8 1 0 -11.985743 2.378611 0.235140 9 6 0 -8.799426 3.705665 -0.125903 10 6 0 -8.042662 2.426336 -0.136683 11 6 0 -8.200544 4.909511 -0.273830 12 1 0 -7.138741 5.033187 -0.411397 13 1 0 -8.736561 5.848992 -0.254544 14 6 0 -6.701354 2.376921 -0.197727 15 1 0 -6.070974 3.252321 -0.219536 16 1 0 -6.140340 1.454230 -0.186422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348920 0.000000 3 C 2.438345 2.833000 0.000000 4 C 1.456172 2.438135 1.349037 0.000000 5 H 1.089331 2.134977 3.395389 2.183862 0.000000 6 H 2.131599 1.089956 3.922875 3.441311 2.493553 7 H 3.440948 3.922978 1.090115 2.130741 4.306227 8 H 2.183925 3.395226 2.135020 1.089382 2.460372 9 C 2.874263 2.525303 1.472362 2.469357 3.962230 10 C 2.468164 1.471452 2.524627 2.873004 3.469240 11 C 4.225332 3.785476 2.449640 3.684211 5.312407 12 H 4.919543 4.218079 3.455532 4.603898 6.002877 13 H 4.889138 4.672245 2.715365 4.058873 5.948971 14 C 3.673677 2.439452 3.777254 4.215289 4.571121 15 H 4.596650 3.448260 4.213361 4.913183 5.556250 16 H 4.042672 2.699843 4.660107 4.874008 4.762339 6 7 8 9 10 6 H 0.000000 7 H 5.012801 0.000000 8 H 4.306964 2.491889 0.000000 9 C 3.497350 2.188615 3.470452 0.000000 10 C 2.186645 3.497583 3.960861 1.486435 0.000000 11 C 4.661917 2.647597 4.581728 1.352697 2.491966 12 H 4.920582 3.725264 5.564010 2.145156 2.772762 13 H 5.620511 2.454591 4.779175 2.148104 3.494275 14 C 2.636708 4.655665 5.302088 2.484477 1.343605 15 H 3.715629 4.918093 5.996214 2.767442 2.139315 16 H 2.437135 5.610095 5.933037 3.484732 2.136889 11 12 13 14 15 11 C 0.000000 12 H 1.077797 0.000000 13 H 1.081808 1.800880 0.000000 14 C 2.944041 2.700502 4.024993 0.000000 15 H 2.698943 2.085286 3.721461 1.078971 0.000000 16 H 4.023810 3.722411 5.104795 1.079918 1.799732 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853693 0.718298 0.025739 2 6 0 -0.697232 1.412442 0.044375 3 6 0 -0.682349 -1.419302 -0.038660 4 6 0 -1.846023 -0.736968 -0.025062 5 1 0 -2.823058 1.215006 0.041664 6 1 0 -0.687512 2.501812 0.078765 7 1 0 -0.663228 -2.508228 -0.085811 8 1 0 -2.810054 -1.243445 -0.054680 9 6 0 0.623205 -0.739682 0.000046 10 6 0 0.614133 0.746720 -0.003653 11 6 0 1.765100 -1.462733 0.055382 12 1 0 2.747307 -1.021480 0.102387 13 1 0 1.787600 -2.544259 0.045185 14 6 0 1.739511 1.479342 -0.049092 15 1 0 2.728755 1.052882 -0.109974 16 1 0 1.744284 2.559007 -0.071991 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2154248 2.3519866 1.3596282 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6039555973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000047 -0.000020 -0.001387 Ang= 0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000124 0.000046 0.003371 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874908087776E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002512359 -0.001244239 -0.000205333 2 6 -0.002973164 -0.000762866 0.001342914 3 6 -0.000741391 -0.001564851 0.001383825 4 6 0.000316787 0.002851201 0.000107854 5 1 0.000071478 0.000334229 -0.000416220 6 1 -0.000115506 0.000013338 -0.000291954 7 1 0.000222764 -0.000059459 -0.000471836 8 1 0.000364344 -0.000063571 -0.000201464 9 6 0.004172394 0.009996901 -0.002499032 10 6 0.000664361 0.001026049 -0.001656865 11 6 -0.005998283 -0.008750350 0.002551395 12 1 0.000598665 -0.000068894 -0.000153997 13 1 0.000282000 -0.001830521 -0.000550309 14 6 0.000403498 -0.000354202 0.003373548 15 1 0.000306626 0.000355093 -0.001089684 16 1 -0.000086931 0.000122142 -0.001222841 ------------------------------------------------------------------- Cartesian Forces: Max 0.009996901 RMS 0.002494693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011945594 RMS 0.001522974 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01399 0.01478 0.01518 0.02138 Eigenvalues --- 0.02151 0.02152 0.02155 0.02155 0.02155 Eigenvalues --- 0.02175 0.03324 0.04221 0.12763 0.15448 Eigenvalues --- 0.15930 0.15996 0.16000 0.16000 0.16004 Eigenvalues --- 0.16047 0.21423 0.22000 0.24428 0.24783 Eigenvalues --- 0.25003 0.31747 0.33113 0.33711 0.33713 Eigenvalues --- 0.33726 0.34033 0.36604 0.37205 0.37238 Eigenvalues --- 0.37564 0.41556 0.43751 0.44223 0.46234 Eigenvalues --- 0.46388 0.48040 RFO step: Lambda=-5.77526159D-04 EMin= 2.37516367D-03 Quartic linear search produced a step of 0.00434. Iteration 1 RMS(Cart)= 0.00856861 RMS(Int)= 0.00005686 Iteration 2 RMS(Cart)= 0.00006654 RMS(Int)= 0.00003213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54909 -0.00214 0.00001 -0.00427 -0.00427 2.54482 R2 2.75177 0.00100 0.00000 0.00330 0.00329 2.75506 R3 2.05854 -0.00035 0.00000 -0.00095 -0.00095 2.05759 R4 2.05972 -0.00006 0.00000 -0.00025 -0.00025 2.05947 R5 2.78064 0.00121 -0.00001 0.00294 0.00292 2.78356 R6 2.54931 -0.00224 0.00001 -0.00462 -0.00461 2.54470 R7 2.06002 -0.00019 0.00000 -0.00056 -0.00056 2.05946 R8 2.78236 -0.00058 -0.00001 0.00053 0.00053 2.78289 R9 2.05863 -0.00038 0.00000 -0.00104 -0.00103 2.05760 R10 2.80896 -0.00016 -0.00002 0.00026 0.00024 2.80920 R11 2.55623 -0.01195 0.00000 -0.03441 -0.03441 2.52182 R12 2.53905 0.00057 -0.00003 -0.00753 -0.00756 2.53148 R13 2.03674 0.00060 0.00000 0.00243 0.00243 2.03917 R14 2.04432 -0.00174 -0.00001 -0.00373 -0.00374 2.04058 R15 2.03896 0.00049 0.00000 0.00122 0.00122 2.04018 R16 2.04075 -0.00016 -0.00001 -0.00045 -0.00045 2.04030 A1 2.10626 0.00010 0.00000 -0.00024 -0.00026 2.10600 A2 2.12712 0.00004 0.00001 0.00260 0.00261 2.12973 A3 2.04979 -0.00014 0.00000 -0.00234 -0.00234 2.04746 A4 2.12046 -0.00010 0.00001 0.00139 0.00136 2.12182 A5 2.13032 0.00005 0.00000 0.00161 0.00157 2.13189 A6 2.03227 0.00005 -0.00001 -0.00275 -0.00279 2.02948 A7 2.11859 0.00019 0.00001 0.00314 0.00311 2.12170 A8 2.13074 0.00004 0.00000 0.00099 0.00096 2.13170 A9 2.03383 -0.00024 -0.00001 -0.00404 -0.00408 2.02975 A10 2.10642 0.00015 0.00000 -0.00049 -0.00050 2.10591 A11 2.04983 -0.00016 0.00000 -0.00224 -0.00224 2.04758 A12 2.12694 0.00001 0.00001 0.00274 0.00275 2.12968 A13 2.04440 0.00040 0.00000 0.00031 0.00029 2.04469 A14 2.09771 -0.00051 0.00000 -0.00038 -0.00041 2.09730 A15 2.14096 0.00011 0.00000 0.00028 0.00024 2.14120 A16 2.04629 -0.00074 0.00001 -0.00231 -0.00231 2.04398 A17 2.09540 0.00051 0.00000 0.00210 0.00209 2.09748 A18 2.14150 0.00024 -0.00001 0.00021 0.00020 2.14170 A19 2.15585 0.00022 -0.00001 0.00485 0.00478 2.16063 A20 2.15503 -0.00070 0.00002 -0.00206 -0.00210 2.15293 A21 1.97225 0.00049 0.00001 -0.00258 -0.00263 1.96961 A22 2.15834 0.00010 -0.00001 0.00213 0.00199 2.16034 A23 2.15263 0.00005 0.00000 0.00180 0.00168 2.15431 A24 1.97133 -0.00008 0.00001 -0.00278 -0.00289 1.96843 D1 3.13776 0.00015 0.00000 0.00293 0.00295 3.14071 D2 0.01481 -0.00024 0.00000 -0.01342 -0.01342 0.00139 D3 0.00273 -0.00001 0.00000 -0.00154 -0.00154 0.00120 D4 -3.12022 -0.00040 0.00001 -0.01790 -0.01791 -3.13812 D5 0.01363 0.00010 0.00001 0.00472 0.00472 0.01835 D6 -3.12443 -0.00009 0.00001 -0.00061 -0.00060 -3.12503 D7 -3.13425 0.00025 0.00000 0.00902 0.00902 -3.12523 D8 0.01088 0.00006 0.00001 0.00369 0.00370 0.01458 D9 -0.05639 0.00018 -0.00001 0.00864 0.00863 -0.04776 D10 3.08462 0.00014 0.00000 0.00194 0.00193 3.08655 D11 3.10296 -0.00019 -0.00001 -0.00697 -0.00697 3.09599 D12 -0.03921 -0.00023 0.00001 -0.01368 -0.01366 -0.05288 D13 -3.13165 -0.00026 0.00000 -0.00761 -0.00764 -3.13929 D14 0.00625 -0.00007 0.00000 -0.00205 -0.00207 0.00417 D15 0.00276 0.00015 -0.00001 0.00878 0.00877 0.01153 D16 3.14066 0.00034 -0.00001 0.01434 0.01434 -3.12819 D17 -0.04467 -0.00024 0.00000 -0.01293 -0.01292 -0.05759 D18 3.08115 -0.00008 0.00001 0.00151 0.00152 3.08268 D19 3.09008 0.00015 -0.00001 0.00274 0.00270 3.09277 D20 -0.06729 0.00032 0.00000 0.01717 0.01714 -0.05015 D21 0.06882 0.00006 0.00001 0.00421 0.00422 0.07305 D22 -3.07217 0.00010 0.00000 0.01111 0.01110 -3.06107 D23 -3.05657 -0.00010 0.00000 -0.01060 -0.01061 -3.06718 D24 0.08562 -0.00006 -0.00002 -0.00370 -0.00373 0.08189 D25 -3.12297 -0.00002 -0.00022 -0.00957 -0.00979 -3.13277 D26 0.03177 -0.00061 0.00029 -0.02979 -0.02951 0.00226 D27 0.00194 0.00016 -0.00021 0.00568 0.00548 0.00742 D28 -3.12650 -0.00043 0.00030 -0.01454 -0.01424 -3.14073 D29 -3.11443 -0.00090 -0.00011 -0.00591 -0.00602 -3.12045 D30 -0.02129 0.00106 0.00010 0.02539 0.02549 0.00420 D31 0.02655 -0.00094 -0.00010 -0.01300 -0.01311 0.01344 D32 3.11969 0.00102 0.00011 0.01830 0.01840 3.13810 Item Value Threshold Converged? Maximum Force 0.011946 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.033844 0.001800 NO RMS Displacement 0.008588 0.001200 NO Predicted change in Energy=-2.901816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.164943 1.186619 0.051627 2 6 0 -8.823665 1.183214 -0.068586 3 6 0 -10.257718 3.622265 0.040658 4 6 0 -10.902284 2.442540 0.118770 5 1 0 -10.742243 0.264946 0.104514 6 1 0 -8.257693 0.253256 -0.119274 7 1 0 -10.793866 4.569725 0.091336 8 1 0 -11.983539 2.381770 0.231708 9 6 0 -8.797322 3.707316 -0.128713 10 6 0 -8.039607 2.428376 -0.136060 11 6 0 -8.206576 4.895675 -0.269008 12 1 0 -7.143921 5.025440 -0.404453 13 1 0 -8.746043 5.831082 -0.264526 14 6 0 -6.702061 2.379705 -0.192078 15 1 0 -6.070390 3.254661 -0.223956 16 1 0 -6.139949 1.457899 -0.194899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346659 0.000000 3 C 2.437437 2.831503 0.000000 4 C 1.457915 2.437553 1.346596 0.000000 5 H 1.088831 2.134039 3.392703 2.183513 0.000000 6 H 2.130253 1.089823 3.921211 3.441437 2.494635 7 H 3.441297 3.921189 1.089818 2.130123 4.305108 8 H 2.183600 3.392863 2.133961 1.088835 2.457222 9 C 2.873468 2.524955 1.472642 2.468151 3.960684 10 C 2.468651 1.472999 2.525196 2.874032 3.470237 11 C 4.206555 3.768731 2.434060 3.665391 5.292710 12 H 4.906234 4.206785 3.444235 4.590254 5.989096 13 H 4.866648 4.652644 2.693913 4.034664 5.924768 14 C 3.670749 2.438861 3.773700 4.212178 4.569818 15 H 4.595444 3.448993 4.211753 4.911639 5.556302 16 H 4.041651 2.700691 4.657895 4.873165 4.763810 6 7 8 9 10 6 H 0.000000 7 H 5.010831 0.000000 8 H 4.305310 2.494428 0.000000 9 C 3.495971 2.185945 3.469719 0.000000 10 C 2.186090 3.496145 3.961316 1.486564 0.000000 11 C 4.645114 2.632520 4.564635 1.334490 2.476514 12 H 4.908722 3.711547 5.551180 2.132422 2.760259 13 H 5.601047 2.431304 4.756615 2.128722 3.477638 14 C 2.635730 4.649664 5.298454 2.481267 1.339603 15 H 3.715330 4.913250 5.994573 2.765886 2.137355 16 H 2.437564 5.605741 5.931532 3.482225 2.134007 11 12 13 14 15 11 C 0.000000 12 H 1.079083 0.000000 13 H 1.079829 1.798731 0.000000 14 C 2.932505 2.690772 4.011872 0.000000 15 H 2.694113 2.078631 3.714662 1.079617 0.000000 16 H 4.011825 3.712037 5.091297 1.079678 1.798343 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844323 0.734052 0.027316 2 6 0 -0.683818 1.417114 0.039287 3 6 0 -0.692998 -1.413170 -0.043290 4 6 0 -1.849077 -0.722875 -0.026140 5 1 0 -2.810110 1.236105 0.054751 6 1 0 -0.663040 2.506043 0.078228 7 1 0 -0.679329 -2.502094 -0.085259 8 1 0 -2.818088 -1.218894 -0.049438 9 6 0 0.618775 -0.745630 0.004834 10 6 0 0.624143 0.740909 -0.002070 11 6 0 1.738467 -1.470041 0.053639 12 1 0 2.728328 -1.042727 0.098330 13 1 0 1.747258 -2.549824 0.058392 14 6 0 1.752944 1.460522 -0.052088 15 1 0 2.739977 1.026086 -0.103118 16 1 0 1.770319 2.540025 -0.060814 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2262034 2.3622512 1.3649911 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.8258102596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000049 0.000061 0.004571 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874343559201E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040273 -0.000400115 0.000051421 2 6 -0.000316187 -0.000555242 -0.000374444 3 6 -0.001331621 -0.000331768 -0.000310315 4 6 -0.000392943 0.000171613 -0.000005585 5 1 0.000058235 0.000037780 -0.000017558 6 1 -0.000065474 -0.000190309 0.000067581 7 1 -0.000213127 0.000045622 0.000037334 8 1 0.000081452 0.000016633 0.000191145 9 6 -0.004633085 -0.009044638 0.001785077 10 6 -0.004060132 -0.000866052 0.000112858 11 6 0.004414452 0.010536098 -0.001560180 12 1 0.000886967 0.000419373 -0.000060249 13 1 0.000131266 0.000592565 0.000044811 14 6 0.005060325 -0.000591035 0.000828142 15 1 0.000232336 0.000297539 -0.000498518 16 1 0.000107265 -0.000138066 -0.000291521 ------------------------------------------------------------------- Cartesian Forces: Max 0.010536098 RMS 0.002450084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012854060 RMS 0.001694820 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 10 DE= -5.65D-05 DEPred=-2.90D-04 R= 1.95D-01 Trust test= 1.95D-01 RLast= 7.66D-02 DXMaxT set to 7.14D-01 ITU= 0 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01399 0.01499 0.01519 0.02107 Eigenvalues --- 0.02148 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.02185 0.03507 0.03781 0.12819 0.15500 Eigenvalues --- 0.15930 0.15999 0.16000 0.16001 0.16010 Eigenvalues --- 0.16071 0.21421 0.22000 0.24439 0.24853 Eigenvalues --- 0.25010 0.32202 0.33665 0.33712 0.33725 Eigenvalues --- 0.33866 0.35820 0.37085 0.37228 0.37479 Eigenvalues --- 0.40553 0.43102 0.44049 0.46145 0.46377 Eigenvalues --- 0.47606 0.76270 RFO step: Lambda=-8.30603853D-05 EMin= 2.38177765D-03 Quartic linear search produced a step of -0.44325. Iteration 1 RMS(Cart)= 0.00655449 RMS(Int)= 0.00004793 Iteration 2 RMS(Cart)= 0.00004886 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54482 0.00010 0.00189 -0.00188 0.00002 2.54483 R2 2.75506 0.00039 -0.00146 0.00149 0.00003 2.75509 R3 2.05759 -0.00006 0.00042 -0.00052 -0.00010 2.05749 R4 2.05947 0.00013 0.00011 0.00004 0.00015 2.05962 R5 2.78356 0.00089 -0.00130 0.00207 0.00077 2.78434 R6 2.54470 0.00020 0.00205 -0.00186 0.00019 2.54489 R7 2.05946 0.00015 0.00025 -0.00007 0.00018 2.05963 R8 2.78289 0.00167 -0.00023 0.00153 0.00129 2.78418 R9 2.05760 -0.00006 0.00046 -0.00055 -0.00010 2.05750 R10 2.80920 0.00222 -0.00011 0.00217 0.00206 2.81126 R11 2.52182 0.01285 0.01525 0.00231 0.01756 2.53938 R12 2.53148 0.00541 0.00335 0.00302 0.00638 2.53786 R13 2.03917 0.00093 -0.00108 0.00183 0.00075 2.03992 R14 2.04058 0.00045 0.00166 -0.00121 0.00045 2.04103 R15 2.04018 0.00039 -0.00054 0.00088 0.00034 2.04052 R16 2.04030 0.00017 0.00020 -0.00004 0.00016 2.04046 A1 2.10600 0.00021 0.00011 0.00021 0.00032 2.10633 A2 2.12973 -0.00014 -0.00116 0.00026 -0.00089 2.12883 A3 2.04746 -0.00007 0.00104 -0.00046 0.00057 2.04803 A4 2.12182 -0.00025 -0.00060 -0.00051 -0.00109 2.12072 A5 2.13189 0.00017 -0.00069 0.00047 -0.00021 2.13168 A6 2.02948 0.00008 0.00124 0.00005 0.00130 2.03078 A7 2.12170 -0.00027 -0.00138 0.00019 -0.00117 2.12053 A8 2.13170 0.00019 -0.00043 0.00039 -0.00002 2.13168 A9 2.02975 0.00008 0.00181 -0.00062 0.00120 2.03095 A10 2.10591 0.00021 0.00022 0.00022 0.00044 2.10636 A11 2.04758 -0.00009 0.00099 -0.00054 0.00046 2.04804 A12 2.12968 -0.00012 -0.00122 0.00031 -0.00090 2.12878 A13 2.04469 -0.00069 -0.00013 -0.00049 -0.00061 2.04407 A14 2.09730 0.00011 0.00018 -0.00039 -0.00019 2.09711 A15 2.14120 0.00057 -0.00011 0.00089 0.00079 2.14199 A16 2.04398 -0.00009 0.00102 -0.00081 0.00021 2.04419 A17 2.09748 -0.00025 -0.00092 0.00026 -0.00066 2.09683 A18 2.14170 0.00034 -0.00009 0.00053 0.00045 2.14214 A19 2.16063 0.00014 -0.00212 0.00187 -0.00023 2.16039 A20 2.15293 0.00034 0.00093 -0.00108 -0.00013 2.15280 A21 1.96961 -0.00048 0.00117 -0.00080 0.00038 1.97000 A22 2.16034 0.00002 -0.00088 0.00075 -0.00013 2.16021 A23 2.15431 0.00003 -0.00074 0.00029 -0.00044 2.15387 A24 1.96843 -0.00004 0.00128 -0.00062 0.00067 1.96911 D1 3.14071 -0.00002 -0.00131 0.00177 0.00045 3.14117 D2 0.00139 0.00009 0.00595 -0.00507 0.00088 0.00227 D3 0.00120 -0.00002 0.00068 -0.00104 -0.00036 0.00083 D4 -3.13812 0.00009 0.00794 -0.00788 0.00006 -3.13806 D5 0.01835 0.00004 -0.00209 0.00265 0.00056 0.01891 D6 -3.12503 0.00007 0.00027 0.00053 0.00079 -3.12424 D7 -3.12523 0.00003 -0.00400 0.00533 0.00134 -3.12389 D8 0.01458 0.00007 -0.00164 0.00321 0.00157 0.01615 D9 -0.04776 -0.00010 -0.00382 0.00385 0.00003 -0.04773 D10 3.08655 -0.00003 -0.00085 0.00088 0.00003 3.08659 D11 3.09599 0.00000 0.00309 -0.00265 0.00044 3.09643 D12 -0.05288 0.00008 0.00606 -0.00562 0.00044 -0.05244 D13 -3.13929 -0.00001 0.00339 -0.00456 -0.00116 -3.14045 D14 0.00417 -0.00005 0.00092 -0.00234 -0.00141 0.00276 D15 0.01153 -0.00013 -0.00389 0.00099 -0.00290 0.00863 D16 -3.12819 -0.00016 -0.00635 0.00321 -0.00315 -3.13134 D17 -0.05759 0.00013 0.00573 -0.00201 0.00371 -0.05388 D18 3.08268 0.00001 -0.00068 0.00029 -0.00038 3.08229 D19 3.09277 0.00002 -0.00120 0.00326 0.00207 3.09485 D20 -0.05015 -0.00010 -0.00760 0.00557 -0.00202 -0.05217 D21 0.07305 -0.00003 -0.00187 -0.00033 -0.00220 0.07084 D22 -3.06107 -0.00010 -0.00492 0.00272 -0.00220 -3.06327 D23 -3.06718 0.00010 0.00470 -0.00270 0.00201 -3.06518 D24 0.08189 0.00003 0.00165 0.00035 0.00201 0.08390 D25 -3.13277 0.00001 0.00434 -0.01312 -0.00878 -3.14154 D26 0.00226 0.00015 0.01308 -0.01401 -0.00093 0.00134 D27 0.00742 -0.00013 -0.00243 -0.01068 -0.01311 -0.00569 D28 -3.14073 0.00002 0.00631 -0.01157 -0.00526 3.13719 D29 -3.12045 -0.00045 0.00267 -0.02669 -0.02403 3.13871 D30 0.00420 0.00021 -0.01130 0.00589 -0.00541 -0.00121 D31 0.01344 -0.00037 0.00581 -0.02984 -0.02403 -0.01058 D32 3.13810 0.00029 -0.00816 0.00274 -0.00541 3.13268 Item Value Threshold Converged? Maximum Force 0.012854 0.000450 NO RMS Force 0.001695 0.000300 NO Maximum Displacement 0.035163 0.001800 NO RMS Displacement 0.006559 0.001200 NO Predicted change in Energy=-1.464385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.165965 1.185000 0.051780 2 6 0 -8.824638 1.181345 -0.067991 3 6 0 -10.259639 3.621015 0.039980 4 6 0 -10.903519 2.440832 0.118573 5 1 0 -10.742663 0.262962 0.103752 6 1 0 -8.259823 0.250591 -0.118720 7 1 0 -10.797625 4.567603 0.089493 8 1 0 -11.984700 2.380421 0.231916 9 6 0 -8.798230 3.706933 -0.126131 10 6 0 -8.040285 2.426870 -0.134252 11 6 0 -8.204227 4.903867 -0.268448 12 1 0 -7.140068 5.034702 -0.393846 13 1 0 -8.744969 5.838822 -0.267998 14 6 0 -6.699386 2.377178 -0.190016 15 1 0 -6.068005 3.251568 -0.242563 16 1 0 -6.138075 1.454780 -0.188468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346669 0.000000 3 C 2.437844 2.832468 0.000000 4 C 1.457930 2.437798 1.346696 0.000000 5 H 1.088777 2.133482 3.393214 2.183853 0.000000 6 H 2.129687 1.089905 3.922271 3.441307 2.492818 7 H 3.441281 3.922272 1.089912 2.129603 4.305015 8 H 2.183867 3.393187 2.133483 1.088783 2.458193 9 C 2.874456 2.526395 1.473326 2.468832 3.961641 10 C 2.468879 1.473408 2.526237 2.874408 3.470157 11 C 4.216744 3.779188 2.442449 3.674575 5.302847 12 H 4.916791 4.218094 3.452309 4.599379 5.999649 13 H 4.876427 4.662450 2.703284 4.044145 5.934576 14 C 3.673816 2.441639 3.778284 4.215923 4.572122 15 H 4.598980 3.451858 4.217359 4.916289 5.559148 16 H 4.044057 2.703128 4.661766 4.876067 4.765297 6 7 8 9 10 6 H 0.000000 7 H 5.012024 0.000000 8 H 4.305094 2.492628 0.000000 9 C 3.498034 2.187424 3.470075 0.000000 10 C 2.187379 3.497960 3.961647 1.487652 0.000000 11 C 4.656017 2.639491 4.572758 1.343780 2.486041 12 H 4.921104 3.718806 5.559428 2.141061 2.771023 13 H 5.611237 2.440737 4.765113 2.137267 3.486529 14 C 2.638640 4.655282 5.302130 2.485453 1.342977 15 H 3.718235 4.920520 5.999275 2.770387 2.140502 16 H 2.440646 5.610556 5.934354 3.486045 2.136891 11 12 13 14 15 11 C 0.000000 12 H 1.079479 0.000000 13 H 1.080066 1.799487 0.000000 14 C 2.941913 2.701514 4.021625 0.000000 15 H 2.700778 2.086090 3.722991 1.079797 0.000000 16 H 4.021391 3.723173 5.101181 1.079765 1.798968 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848523 0.727760 0.027454 2 6 0 -0.690757 1.415473 0.039536 3 6 0 -0.689508 -1.415810 -0.042386 4 6 0 -1.847901 -0.729191 -0.025977 5 1 0 -2.815815 1.226750 0.055561 6 1 0 -0.675536 2.504561 0.078902 7 1 0 -0.673591 -2.504838 -0.083265 8 1 0 -2.814797 -1.229169 -0.050135 9 6 0 0.620719 -0.743546 0.002971 10 6 0 0.620117 0.744095 -0.002788 11 6 0 1.750473 -1.469395 0.053419 12 1 0 2.739636 -1.038570 0.088373 13 1 0 1.762409 -2.549360 0.062058 14 6 0 1.748514 1.470602 -0.052746 15 1 0 2.738485 1.040475 -0.082916 16 1 0 1.760408 2.550226 -0.065480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2167675 2.3560209 1.3611852 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6725944810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000045 -0.000022 -0.001902 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872999529397E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035165 -0.000262608 0.000013173 2 6 0.000071583 0.000020733 0.000028348 3 6 0.000018615 0.000084701 -0.000399239 4 6 -0.000235576 0.000107122 0.000007250 5 1 -0.000037021 0.000048482 -0.000029322 6 1 0.000045125 -0.000034256 0.000047824 7 1 0.000006276 0.000060439 0.000001750 8 1 0.000044663 -0.000053786 0.000144778 9 6 0.000342630 0.000227076 -0.000111668 10 6 -0.000556389 0.000201075 0.000334828 11 6 -0.000529287 0.000026726 0.000296720 12 1 0.000145748 -0.000128717 -0.000252717 13 1 0.000096509 -0.000224477 0.000085874 14 6 0.000782396 -0.000232526 -0.000327614 15 1 -0.000045877 0.000146791 0.000301902 16 1 -0.000114230 0.000013224 -0.000141888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782396 RMS 0.000226071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630968 RMS 0.000129402 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 10 11 DE= -1.34D-04 DEPred=-1.46D-04 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 1.2000D+00 1.3167D-01 Trust test= 9.18D-01 RLast= 4.39D-02 DXMaxT set to 7.14D-01 ITU= 1 0 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01422 0.01497 0.01521 0.02060 Eigenvalues --- 0.02150 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.02220 0.03525 0.04268 0.12835 0.15284 Eigenvalues --- 0.15891 0.15999 0.16000 0.16000 0.16007 Eigenvalues --- 0.16072 0.21425 0.22000 0.24440 0.24861 Eigenvalues --- 0.24999 0.32265 0.33628 0.33712 0.33725 Eigenvalues --- 0.33868 0.35749 0.37050 0.37228 0.37497 Eigenvalues --- 0.40311 0.42956 0.44070 0.46167 0.46363 Eigenvalues --- 0.47218 0.74914 RFO step: Lambda=-6.75556314D-05 EMin= 2.93850347D-03 Quartic linear search produced a step of -0.06791. Iteration 1 RMS(Cart)= 0.01944938 RMS(Int)= 0.00053762 Iteration 2 RMS(Cart)= 0.00056284 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54483 0.00017 0.00000 -0.00017 -0.00018 2.54466 R2 2.75509 0.00019 0.00000 0.00085 0.00085 2.75594 R3 2.05749 -0.00002 0.00001 -0.00022 -0.00021 2.05728 R4 2.05962 0.00005 -0.00001 0.00033 0.00031 2.05994 R5 2.78434 0.00008 -0.00005 0.00054 0.00049 2.78483 R6 2.54489 0.00015 -0.00001 -0.00018 -0.00019 2.54469 R7 2.05963 0.00005 -0.00001 0.00028 0.00027 2.05990 R8 2.78418 0.00003 -0.00009 0.00058 0.00050 2.78468 R9 2.05750 -0.00003 0.00001 -0.00024 -0.00024 2.05727 R10 2.81126 -0.00005 -0.00014 0.00040 0.00026 2.81151 R11 2.53938 -0.00043 -0.00119 0.00400 0.00281 2.54218 R12 2.53786 0.00063 -0.00043 0.00369 0.00326 2.54112 R13 2.03992 0.00016 -0.00005 0.00142 0.00137 2.04129 R14 2.04103 -0.00024 -0.00003 -0.00128 -0.00131 2.03972 R15 2.04052 0.00008 -0.00002 0.00049 0.00047 2.04099 R16 2.04046 -0.00007 -0.00001 -0.00043 -0.00044 2.04002 A1 2.10633 -0.00004 -0.00002 -0.00007 -0.00009 2.10623 A2 2.12883 0.00008 0.00006 0.00048 0.00054 2.12937 A3 2.04803 -0.00004 -0.00004 -0.00040 -0.00044 2.04758 A4 2.12072 0.00001 0.00007 -0.00014 -0.00006 2.12066 A5 2.13168 0.00002 0.00001 0.00016 0.00018 2.13186 A6 2.03078 -0.00003 -0.00009 -0.00003 -0.00012 2.03066 A7 2.12053 0.00003 0.00008 0.00026 0.00034 2.12087 A8 2.13168 0.00000 0.00000 0.00021 0.00021 2.13189 A9 2.03095 -0.00004 -0.00008 -0.00045 -0.00053 2.03042 A10 2.10636 -0.00005 -0.00003 -0.00008 -0.00011 2.10625 A11 2.04804 -0.00004 -0.00003 -0.00048 -0.00051 2.04753 A12 2.12878 0.00008 0.00006 0.00056 0.00062 2.12940 A13 2.04407 0.00007 0.00004 -0.00009 -0.00005 2.04402 A14 2.09711 -0.00009 0.00001 -0.00041 -0.00039 2.09671 A15 2.14199 0.00002 -0.00005 0.00049 0.00044 2.14243 A16 2.04419 0.00000 -0.00001 -0.00010 -0.00011 2.04408 A17 2.09683 -0.00001 0.00004 -0.00010 -0.00005 2.09677 A18 2.14214 0.00001 -0.00003 0.00021 0.00018 2.14232 A19 2.16039 -0.00015 0.00002 -0.00141 -0.00139 2.15900 A20 2.15280 0.00004 0.00001 0.00031 0.00032 2.15311 A21 1.97000 0.00012 -0.00003 0.00111 0.00108 1.97108 A22 2.16021 -0.00012 0.00001 -0.00119 -0.00120 2.15901 A23 2.15387 -0.00003 0.00003 -0.00027 -0.00026 2.15361 A24 1.96911 0.00014 -0.00005 0.00145 0.00138 1.97049 D1 3.14117 -0.00002 -0.00003 0.00028 0.00025 3.14141 D2 0.00227 0.00003 -0.00006 0.00012 0.00006 0.00233 D3 0.00083 -0.00002 0.00002 -0.00093 -0.00091 -0.00008 D4 -3.13806 0.00004 0.00000 -0.00109 -0.00110 -3.13916 D5 0.01891 0.00003 -0.00004 0.00256 0.00252 0.02142 D6 -3.12424 0.00006 -0.00005 0.00301 0.00295 -3.12129 D7 -3.12389 0.00002 -0.00009 0.00371 0.00362 -3.12027 D8 0.01615 0.00006 -0.00011 0.00417 0.00406 0.02021 D9 -0.04773 -0.00003 0.00000 -0.00096 -0.00096 -0.04869 D10 3.08659 0.00000 0.00000 0.00073 0.00073 3.08732 D11 3.09643 0.00001 -0.00003 -0.00111 -0.00114 3.09529 D12 -0.05244 0.00004 -0.00003 0.00058 0.00055 -0.05189 D13 -3.14045 0.00000 0.00008 -0.00221 -0.00213 3.14060 D14 0.00276 -0.00003 0.00010 -0.00268 -0.00258 0.00018 D15 0.00863 -0.00009 0.00020 -0.00428 -0.00409 0.00454 D16 -3.13134 -0.00012 0.00021 -0.00476 -0.00454 -3.13588 D17 -0.05388 0.00008 -0.00025 0.00330 0.00305 -0.05083 D18 3.08229 0.00005 0.00003 0.00194 0.00197 3.08426 D19 3.09485 -0.00001 -0.00014 0.00132 0.00118 3.09603 D20 -0.05217 -0.00003 0.00014 -0.00004 0.00010 -0.05207 D21 0.07084 -0.00002 0.00015 -0.00065 -0.00050 0.07034 D22 -3.06327 -0.00005 0.00015 -0.00239 -0.00224 -3.06551 D23 -3.06518 0.00001 -0.00014 0.00075 0.00061 -3.06456 D24 0.08390 -0.00002 -0.00014 -0.00099 -0.00112 0.08277 D25 -3.14154 0.00022 0.00060 0.02803 0.02863 -3.11291 D26 0.00134 0.00008 0.00006 0.02845 0.02852 0.02986 D27 -0.00569 0.00019 0.00089 0.02659 0.02748 0.02180 D28 3.13719 0.00006 0.00036 0.02701 0.02737 -3.11862 D29 3.13871 0.00024 0.00163 0.05622 0.05786 -3.08662 D30 -0.00121 0.00011 0.00037 0.06999 0.07035 0.06914 D31 -0.01058 0.00027 0.00163 0.05801 0.05964 0.04906 D32 3.13268 0.00014 0.00037 0.07177 0.07214 -3.07836 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.106850 0.001800 NO RMS Displacement 0.019452 0.001200 NO Predicted change in Energy=-3.429644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.166101 1.184615 0.055454 2 6 0 -8.824661 1.181072 -0.061991 3 6 0 -10.260725 3.620763 0.034399 4 6 0 -10.904263 2.440840 0.117796 5 1 0 -10.743134 0.262935 0.107748 6 1 0 -8.259465 0.250189 -0.109616 7 1 0 -10.798858 4.567697 0.078526 8 1 0 -11.985175 2.379971 0.232264 9 6 0 -8.798599 3.706731 -0.127655 10 6 0 -8.040212 2.426746 -0.130021 11 6 0 -8.204516 4.904945 -0.272866 12 1 0 -7.142247 5.033227 -0.421070 13 1 0 -8.742318 5.840567 -0.252125 14 6 0 -6.697529 2.376926 -0.184270 15 1 0 -6.064923 3.252314 -0.186021 16 1 0 -6.139093 1.454953 -0.243494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346576 0.000000 3 C 2.438077 2.832608 0.000000 4 C 1.458381 2.438050 1.346594 0.000000 5 H 1.088667 2.133618 3.393097 2.183881 0.000000 6 H 2.129708 1.090072 3.922569 3.441748 2.493195 7 H 3.441825 3.922554 1.090054 2.129828 4.305221 8 H 2.183843 3.393051 2.133645 1.088658 2.457644 9 C 2.874832 2.526647 1.473589 2.469119 3.961863 10 C 2.469149 1.473667 2.526537 2.874787 3.470504 11 C 4.218585 3.781042 2.443671 3.676011 5.304498 12 H 4.917579 4.218834 3.453608 4.600393 6.000143 13 H 4.878489 4.664099 2.704659 4.045861 5.936560 14 C 3.675604 2.443299 3.780386 4.218050 4.573965 15 H 4.599277 3.452765 4.217712 4.916301 5.559528 16 H 4.047128 2.705592 4.664312 4.879483 4.768802 6 7 8 9 10 6 H 0.000000 7 H 5.012463 0.000000 8 H 4.305086 2.493416 0.000000 9 C 3.498381 2.187421 3.470461 0.000000 10 C 2.187667 3.498184 3.961839 1.487789 0.000000 11 C 4.657941 2.639663 4.574278 1.345265 2.487744 12 H 4.921649 3.719828 5.560626 2.142239 2.772146 13 H 5.613000 2.441083 4.767229 2.138204 3.487411 14 C 2.639740 4.657192 5.304028 2.487184 1.344702 15 H 3.719490 4.920403 5.998777 2.771802 2.141604 16 H 2.442408 5.613046 5.937902 3.486674 2.138109 11 12 13 14 15 11 C 0.000000 12 H 1.080202 0.000000 13 H 1.079375 1.800157 0.000000 14 C 2.944442 2.703661 4.022757 0.000000 15 H 2.704920 2.094643 3.724496 1.080045 0.000000 16 H 4.021104 3.720470 5.100045 1.079533 1.799809 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848839 0.728414 0.026078 2 6 0 -0.690948 1.415750 0.037215 3 6 0 -0.690310 -1.415832 -0.039013 4 6 0 -1.848524 -0.729039 -0.025935 5 1 0 -2.816136 1.227110 0.054968 6 1 0 -0.675457 2.505030 0.075742 7 1 0 -0.674151 -2.505110 -0.076810 8 1 0 -2.815648 -1.228196 -0.052218 9 6 0 0.620375 -0.743705 0.003588 10 6 0 0.620066 0.744060 -0.004829 11 6 0 1.750918 -1.470986 0.055290 12 1 0 2.739273 -1.039088 0.114063 13 1 0 1.763661 -2.550193 0.041196 14 6 0 1.749978 1.471391 -0.054965 15 1 0 2.736947 1.040475 -0.136817 16 1 0 1.765218 2.549646 -0.004693 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143478 2.3542756 1.3602309 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6327232411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 0.000123 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874332694056E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235191 0.000099170 0.000052330 2 6 0.000389511 0.000168687 -0.001248583 3 6 0.000407924 0.000341260 0.000274653 4 6 -0.000038646 -0.000236242 -0.000069991 5 1 -0.000010715 0.000001587 0.000137742 6 1 0.000018418 0.000045246 0.000098080 7 1 0.000012712 -0.000019301 0.000025058 8 1 -0.000013696 -0.000015574 0.000004394 9 6 0.001076260 0.001528698 0.000907596 10 6 0.001085489 0.000167038 -0.000264403 11 6 -0.000732835 -0.001970239 0.000381275 12 1 -0.000191147 -0.000122293 0.000422820 13 1 -0.000125103 -0.000091284 -0.000605174 14 6 -0.001385546 0.000169660 -0.000986219 15 1 -0.000203295 -0.000026290 -0.000755260 16 1 -0.000054138 -0.000040124 0.001625683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970239 RMS 0.000632802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002429862 RMS 0.000457617 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 DE= 1.33D-04 DEPred=-3.43D-05 R=-3.89D+00 Trust test=-3.89D+00 RLast= 1.43D-01 DXMaxT set to 3.57D-01 ITU= -1 1 0 0 -1 1 0 1 1 0 1 0 Eigenvalues --- 0.01384 0.01449 0.01500 0.01520 0.01936 Eigenvalues --- 0.02150 0.02154 0.02155 0.02156 0.02214 Eigenvalues --- 0.02256 0.02685 0.03531 0.12674 0.14996 Eigenvalues --- 0.15817 0.15999 0.16000 0.16003 0.16011 Eigenvalues --- 0.16081 0.21413 0.22000 0.24438 0.24858 Eigenvalues --- 0.24989 0.32240 0.33140 0.33712 0.33725 Eigenvalues --- 0.33872 0.34449 0.37041 0.37229 0.37494 Eigenvalues --- 0.39745 0.42757 0.43941 0.46085 0.46356 Eigenvalues --- 0.47066 0.76304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-4.97560454D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.16923 0.83077 Iteration 1 RMS(Cart)= 0.01586046 RMS(Int)= 0.00038272 Iteration 2 RMS(Cart)= 0.00040045 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54466 0.00022 0.00015 0.00041 0.00056 2.54522 R2 2.75594 -0.00009 -0.00071 0.00018 -0.00052 2.75542 R3 2.05728 0.00001 0.00017 0.00000 0.00017 2.05745 R4 2.05994 -0.00003 -0.00026 0.00011 -0.00015 2.05978 R5 2.78483 -0.00034 -0.00041 -0.00006 -0.00047 2.78436 R6 2.54469 0.00019 0.00016 0.00036 0.00052 2.54521 R7 2.05990 -0.00002 -0.00022 0.00012 -0.00010 2.05980 R8 2.78468 -0.00031 -0.00041 -0.00005 -0.00046 2.78421 R9 2.05727 0.00001 0.00020 -0.00001 0.00019 2.05745 R10 2.81151 -0.00061 -0.00021 -0.00024 -0.00045 2.81106 R11 2.54218 -0.00243 -0.00233 -0.00148 -0.00381 2.53837 R12 2.54112 -0.00164 -0.00271 0.00158 -0.00113 2.53999 R13 2.04129 -0.00026 -0.00113 0.00011 -0.00103 2.04026 R14 2.03972 -0.00003 0.00109 -0.00039 0.00069 2.04041 R15 2.04099 -0.00014 -0.00039 0.00006 -0.00033 2.04066 R16 2.04002 -0.00008 0.00036 -0.00016 0.00020 2.04022 A1 2.10623 -0.00006 0.00008 -0.00008 -0.00001 2.10623 A2 2.12937 0.00005 -0.00045 0.00029 -0.00016 2.12921 A3 2.04758 0.00001 0.00037 -0.00020 0.00017 2.04775 A4 2.12066 0.00007 0.00005 0.00010 0.00015 2.12082 A5 2.13186 -0.00007 -0.00015 0.00002 -0.00013 2.13172 A6 2.03066 0.00000 0.00010 -0.00013 -0.00003 2.03063 A7 2.12087 0.00005 -0.00028 0.00013 -0.00015 2.12071 A8 2.13189 -0.00009 -0.00017 0.00000 -0.00018 2.13171 A9 2.03042 0.00005 0.00044 -0.00011 0.00034 2.03075 A10 2.10625 -0.00007 0.00009 -0.00011 -0.00002 2.10623 A11 2.04753 0.00002 0.00042 -0.00019 0.00023 2.04776 A12 2.12940 0.00005 -0.00051 0.00030 -0.00021 2.12919 A13 2.04402 0.00018 0.00004 0.00020 0.00024 2.04426 A14 2.09671 0.00000 0.00033 -0.00025 0.00008 2.09679 A15 2.14243 -0.00018 -0.00037 0.00004 -0.00032 2.14210 A16 2.04408 0.00012 0.00009 -0.00001 0.00008 2.04416 A17 2.09677 -0.00001 0.00005 -0.00007 -0.00003 2.09674 A18 2.14232 -0.00011 -0.00015 0.00010 -0.00005 2.14227 A19 2.15900 -0.00011 0.00116 -0.00127 -0.00012 2.15888 A20 2.15311 -0.00001 -0.00026 0.00034 0.00008 2.15319 A21 1.97108 0.00012 -0.00090 0.00093 0.00003 1.97111 A22 2.15901 -0.00009 0.00099 -0.00074 0.00021 2.15923 A23 2.15361 -0.00004 0.00022 -0.00010 0.00008 2.15368 A24 1.97049 0.00014 -0.00115 0.00096 -0.00023 1.97026 D1 3.14141 -0.00006 -0.00021 -0.00095 -0.00116 3.14025 D2 0.00233 0.00008 -0.00005 0.00241 0.00236 0.00469 D3 -0.00008 -0.00002 0.00076 -0.00046 0.00029 0.00022 D4 -3.13916 0.00012 0.00091 0.00290 0.00382 -3.13534 D5 0.02142 -0.00005 -0.00209 0.00048 -0.00162 0.01981 D6 -3.12129 -0.00002 -0.00245 0.00171 -0.00074 -3.12203 D7 -3.12027 -0.00009 -0.00301 0.00000 -0.00300 -3.12327 D8 0.02021 -0.00005 -0.00337 0.00124 -0.00213 0.01808 D9 -0.04869 -0.00005 0.00080 -0.00253 -0.00174 -0.05043 D10 3.08732 -0.00011 -0.00061 -0.00047 -0.00108 3.08624 D11 3.09529 0.00008 0.00094 0.00067 0.00161 3.09690 D12 -0.05189 0.00002 -0.00046 0.00273 0.00227 -0.04962 D13 3.14060 0.00002 0.00177 0.00023 0.00200 -3.14058 D14 0.00018 -0.00002 0.00215 -0.00106 0.00109 0.00126 D15 0.00454 -0.00001 0.00340 -0.00314 0.00025 0.00480 D16 -3.13588 -0.00005 0.00378 -0.00443 -0.00066 -3.13654 D17 -0.05083 0.00004 -0.00253 0.00283 0.00029 -0.05053 D18 3.08426 -0.00002 -0.00164 0.00107 -0.00057 3.08369 D19 3.09603 0.00000 -0.00098 -0.00038 -0.00137 3.09466 D20 -0.05207 -0.00005 -0.00008 -0.00214 -0.00223 -0.05429 D21 0.07034 0.00000 0.00042 -0.00002 0.00039 0.07074 D22 -3.06551 0.00006 0.00186 -0.00214 -0.00028 -3.06579 D23 -3.06456 0.00006 -0.00051 0.00179 0.00128 -3.06329 D24 0.08277 0.00011 0.00093 -0.00033 0.00060 0.08338 D25 -3.11291 -0.00030 -0.02379 0.00581 -0.01797 -3.13088 D26 0.02986 -0.00050 -0.02369 0.00244 -0.02125 0.00860 D27 0.02180 -0.00036 -0.02283 0.00395 -0.01888 0.00292 D28 -3.11862 -0.00056 -0.02274 0.00058 -0.02216 -3.14078 D29 -3.08662 -0.00062 -0.04806 0.00389 -0.04417 -3.13079 D30 0.06914 -0.00135 -0.05845 -0.00694 -0.06539 0.00375 D31 0.04906 -0.00068 -0.04955 0.00607 -0.04348 0.00558 D32 -3.07836 -0.00141 -0.05993 -0.00476 -0.06470 3.14013 Item Value Threshold Converged? Maximum Force 0.002430 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.091302 0.001800 NO RMS Displacement 0.015858 0.001200 NO Predicted change in Energy=-1.428802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.166171 1.185034 0.051705 2 6 0 -8.824745 1.181540 -0.069220 3 6 0 -10.259972 3.621245 0.037824 4 6 0 -10.903833 2.440999 0.118562 5 1 0 -10.742987 0.263163 0.104881 6 1 0 -8.259619 0.250832 -0.119182 7 1 0 -10.797741 4.568065 0.087200 8 1 0 -11.984646 2.380291 0.234973 9 6 0 -8.798281 3.707054 -0.125989 10 6 0 -8.040313 2.427121 -0.133698 11 6 0 -8.204748 4.903557 -0.268872 12 1 0 -7.141127 5.032448 -0.402137 13 1 0 -8.744594 5.838641 -0.264107 14 6 0 -6.698326 2.377261 -0.190327 15 1 0 -6.067118 3.252574 -0.229373 16 1 0 -6.137599 1.454664 -0.195179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346870 0.000000 3 C 2.438056 2.832578 0.000000 4 C 1.458103 2.438054 1.346869 0.000000 5 H 1.088756 2.133865 3.393305 2.183811 0.000000 6 H 2.129994 1.089991 3.922467 3.441689 2.493486 7 H 3.441663 3.922465 1.090000 2.129941 4.305287 8 H 2.183822 3.393304 2.133855 1.088758 2.457819 9 C 2.874593 2.526291 1.473343 2.469018 3.961763 10 C 2.469094 1.473419 2.526309 2.874643 3.470458 11 C 4.216321 3.778580 2.441788 3.674147 5.302415 12 H 4.915227 4.216028 3.451413 4.598335 5.998045 13 H 4.876134 4.661866 2.702661 4.043849 5.934280 14 C 3.675041 2.442554 3.779533 4.217317 4.573383 15 H 4.599561 3.452439 4.217504 4.916658 5.559861 16 H 4.045126 2.703926 4.662866 4.877323 4.766477 6 7 8 9 10 6 H 0.000000 7 H 5.012301 0.000000 8 H 4.305328 2.493379 0.000000 9 C 3.497953 2.187380 3.470377 0.000000 10 C 2.187359 3.497977 3.961801 1.487549 0.000000 11 C 4.655456 2.638740 4.572566 1.343248 2.485567 12 H 4.918835 3.718323 5.558734 2.139879 2.769174 13 H 5.610688 2.439916 4.765208 2.136732 3.485898 14 C 2.639014 4.656377 5.303401 2.486423 1.344107 15 H 3.718824 4.920318 5.999469 2.770648 2.141034 16 H 2.440892 5.611588 5.935467 3.486728 2.137703 11 12 13 14 15 11 C 0.000000 12 H 1.079658 0.000000 13 H 1.079740 1.800030 0.000000 14 C 2.942389 2.700177 4.021668 0.000000 15 H 2.701253 2.085976 3.722611 1.079871 0.000000 16 H 4.021616 3.721617 5.101022 1.079640 1.799615 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847921 0.729684 0.027160 2 6 0 -0.689152 1.416077 0.040540 3 6 0 -0.691026 -1.415334 -0.040731 4 6 0 -1.848887 -0.727432 -0.026479 5 1 0 -2.814801 1.229493 0.054048 6 1 0 -0.672543 2.505255 0.079227 7 1 0 -0.675956 -2.504464 -0.081611 8 1 0 -2.816420 -1.225956 -0.053839 9 6 0 0.619903 -0.744263 0.002489 10 6 0 0.620945 0.743273 -0.003536 11 6 0 1.748302 -1.471191 0.053567 12 1 0 2.737164 -1.039958 0.096593 13 1 0 1.759536 -2.550865 0.057722 14 6 0 1.751047 1.469282 -0.052550 15 1 0 2.739699 1.037092 -0.096155 16 1 0 1.764057 2.548826 -0.058745 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2163374 2.3556760 1.3610074 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6654903924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000005 0.000421 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872927399317E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150626 -0.000109294 -0.000000354 2 6 -0.000039454 0.000041173 0.000111820 3 6 -0.000104244 -0.000121188 0.000136297 4 6 -0.000026923 0.000182684 0.000011828 5 1 0.000001536 0.000039559 -0.000057066 6 1 -0.000008667 0.000000756 -0.000024120 7 1 -0.000001350 -0.000003996 -0.000057789 8 1 0.000039345 -0.000016143 0.000008349 9 6 -0.000021865 -0.000387937 -0.000081257 10 6 0.000682589 -0.000010699 -0.000208028 11 6 -0.000026773 0.000401079 0.000002487 12 1 0.000142931 0.000028005 0.000016090 13 1 0.000054698 -0.000069961 -0.000019669 14 6 -0.000638300 -0.000050802 0.000403277 15 1 -0.000081310 0.000041216 -0.000120441 16 1 -0.000122840 0.000035547 -0.000121425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682589 RMS 0.000183953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848886 RMS 0.000120891 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 DE= -1.41D-04 DEPred=-1.43D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 6.0000D-01 3.5510D-01 Trust test= 9.84D-01 RLast= 1.18D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 0 -1 1 0 1 1 0 1 0 Eigenvalues --- 0.01417 0.01480 0.01586 0.01774 0.01925 Eigenvalues --- 0.02151 0.02153 0.02155 0.02155 0.02217 Eigenvalues --- 0.02400 0.03584 0.04231 0.12424 0.14723 Eigenvalues --- 0.15816 0.15991 0.15999 0.16000 0.16009 Eigenvalues --- 0.16092 0.21435 0.22000 0.24441 0.24854 Eigenvalues --- 0.24975 0.32364 0.33016 0.33712 0.33725 Eigenvalues --- 0.33913 0.34183 0.37119 0.37227 0.37562 Eigenvalues --- 0.41930 0.43551 0.45420 0.46304 0.46712 Eigenvalues --- 0.49268 0.77428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.77558355D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57153 0.07055 0.35792 Iteration 1 RMS(Cart)= 0.00080792 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54522 -0.00012 -0.00018 -0.00004 -0.00021 2.54500 R2 2.75542 0.00007 -0.00008 0.00037 0.00029 2.75571 R3 2.05745 -0.00004 0.00000 -0.00012 -0.00012 2.05734 R4 2.05978 0.00000 -0.00005 0.00007 0.00002 2.05981 R5 2.78436 -0.00006 0.00003 0.00002 0.00005 2.78441 R6 2.54521 -0.00011 -0.00015 -0.00005 -0.00021 2.54501 R7 2.05980 -0.00001 -0.00005 0.00006 0.00001 2.05981 R8 2.78421 0.00007 0.00002 0.00016 0.00019 2.78440 R9 2.05745 -0.00004 0.00000 -0.00013 -0.00012 2.05733 R10 2.81106 -0.00009 0.00010 -0.00018 -0.00008 2.81098 R11 2.53837 0.00040 0.00063 0.00001 0.00063 2.53900 R12 2.53999 -0.00085 -0.00068 -0.00076 -0.00145 2.53855 R13 2.04026 0.00014 -0.00005 0.00053 0.00048 2.04074 R14 2.04041 -0.00009 0.00017 -0.00053 -0.00036 2.04005 R15 2.04066 -0.00001 -0.00003 0.00011 0.00009 2.04075 R16 2.04022 -0.00009 0.00007 -0.00027 -0.00020 2.04003 A1 2.10623 0.00000 0.00004 -0.00007 -0.00004 2.10619 A2 2.12921 0.00002 -0.00012 0.00035 0.00023 2.12944 A3 2.04775 -0.00001 0.00009 -0.00028 -0.00019 2.04756 A4 2.12082 0.00000 -0.00004 0.00007 0.00003 2.12084 A5 2.13172 -0.00001 -0.00001 0.00005 0.00004 2.13177 A6 2.03063 0.00001 0.00006 -0.00012 -0.00007 2.03057 A7 2.12071 0.00000 -0.00005 0.00018 0.00012 2.12083 A8 2.13171 0.00000 0.00000 0.00006 0.00006 2.13178 A9 2.03075 0.00000 0.00005 -0.00023 -0.00019 2.03057 A10 2.10623 0.00000 0.00005 -0.00009 -0.00004 2.10619 A11 2.04776 -0.00002 0.00008 -0.00029 -0.00021 2.04755 A12 2.12919 0.00002 -0.00013 0.00038 0.00025 2.12944 A13 2.04426 -0.00004 -0.00008 -0.00001 -0.00010 2.04417 A14 2.09679 0.00002 0.00011 -0.00011 0.00000 2.09679 A15 2.14210 0.00003 -0.00002 0.00012 0.00010 2.14221 A16 2.04416 0.00005 0.00001 0.00005 0.00005 2.04421 A17 2.09674 -0.00003 0.00003 -0.00005 -0.00002 2.09673 A18 2.14227 -0.00002 -0.00004 0.00000 -0.00004 2.14223 A19 2.15888 0.00000 0.00055 -0.00037 0.00018 2.15906 A20 2.15319 0.00001 -0.00015 0.00020 0.00005 2.15324 A21 1.97111 -0.00002 -0.00040 0.00017 -0.00023 1.97088 A22 2.15923 -0.00006 0.00034 -0.00058 -0.00023 2.15899 A23 2.15368 -0.00005 0.00006 -0.00022 -0.00016 2.15352 A24 1.97026 0.00011 -0.00040 0.00080 0.00041 1.97067 D1 3.14025 0.00001 0.00041 -0.00038 0.00003 3.14028 D2 0.00469 -0.00003 -0.00103 0.00001 -0.00103 0.00367 D3 0.00022 -0.00001 0.00020 -0.00070 -0.00050 -0.00029 D4 -3.13534 -0.00004 -0.00124 -0.00032 -0.00156 -3.13690 D5 0.01981 0.00002 -0.00021 0.00107 0.00086 0.02067 D6 -3.12203 0.00000 -0.00074 0.00144 0.00070 -3.12133 D7 -3.12327 0.00003 -0.00001 0.00138 0.00137 -3.12190 D8 0.01808 0.00002 -0.00054 0.00175 0.00121 0.01929 D9 -0.05043 0.00001 0.00109 -0.00055 0.00053 -0.04989 D10 3.08624 0.00001 0.00020 -0.00035 -0.00014 3.08609 D11 3.09690 -0.00002 -0.00028 -0.00019 -0.00047 3.09643 D12 -0.04962 -0.00003 -0.00117 0.00002 -0.00115 -0.05077 D13 -3.14058 -0.00003 -0.00009 -0.00096 -0.00105 3.14155 D14 0.00126 -0.00002 0.00046 -0.00134 -0.00088 0.00038 D15 0.00480 0.00001 0.00135 -0.00156 -0.00020 0.00460 D16 -3.13654 0.00002 0.00191 -0.00194 -0.00003 -3.13657 D17 -0.05053 -0.00002 -0.00122 0.00096 -0.00026 -0.05079 D18 3.08369 0.00001 -0.00046 0.00127 0.00081 3.08450 D19 3.09466 0.00002 0.00016 0.00039 0.00055 3.09521 D20 -0.05429 0.00004 0.00092 0.00070 0.00162 -0.05268 D21 0.07074 0.00001 0.00001 0.00010 0.00011 0.07085 D22 -3.06579 0.00001 0.00092 -0.00012 0.00081 -3.06498 D23 -3.06329 -0.00002 -0.00077 -0.00022 -0.00099 -3.06427 D24 0.08338 -0.00001 0.00014 -0.00043 -0.00029 0.08309 D25 -3.13088 -0.00004 -0.00255 0.00086 -0.00169 -3.13257 D26 0.00860 -0.00003 -0.00110 -0.00121 -0.00231 0.00629 D27 0.00292 -0.00002 -0.00175 0.00119 -0.00056 0.00236 D28 -3.14078 0.00000 -0.00030 -0.00088 -0.00118 3.14122 D29 -3.13079 -0.00010 -0.00178 -0.00031 -0.00209 -3.13289 D30 0.00375 0.00011 0.00284 0.00009 0.00293 0.00668 D31 0.00558 -0.00011 -0.00272 -0.00009 -0.00281 0.00277 D32 3.14013 0.00010 0.00190 0.00032 0.00222 -3.14084 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.003122 0.001800 NO RMS Displacement 0.000808 0.001200 YES Predicted change in Energy=-1.891448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.165969 1.184868 0.051815 2 6 0 -8.824608 1.181440 -0.068588 3 6 0 -10.259902 3.621091 0.037855 4 6 0 -10.903706 2.440958 0.118884 5 1 0 -10.743014 0.263153 0.103936 6 1 0 -8.259420 0.250766 -0.118729 7 1 0 -10.797627 4.567985 0.086391 8 1 0 -11.984416 2.380010 0.235530 9 6 0 -8.798148 3.706960 -0.126252 10 6 0 -8.040220 2.427053 -0.133561 11 6 0 -8.204458 4.903834 -0.268521 12 1 0 -7.140462 5.033089 -0.400485 13 1 0 -8.744363 5.838669 -0.265090 14 6 0 -6.698965 2.377254 -0.189451 15 1 0 -6.068043 3.252730 -0.230679 16 1 0 -6.138498 1.454632 -0.195995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346758 0.000000 3 C 2.438073 2.832542 0.000000 4 C 1.458257 2.438068 1.346760 0.000000 5 H 1.088695 2.133846 3.393156 2.183776 0.000000 6 H 2.129921 1.090003 3.922440 3.441751 2.493587 7 H 3.441753 3.922436 1.090005 2.129919 4.305214 8 H 2.183773 3.393146 2.133847 1.088694 2.457535 9 C 2.874646 2.526317 1.473441 2.469054 3.961729 10 C 2.469048 1.473444 2.526282 2.874626 3.470442 11 C 4.216734 3.778992 2.442160 3.674478 5.302727 12 H 4.916001 4.216835 3.452069 4.599010 5.998759 13 H 4.876397 4.662063 2.703014 4.044087 5.934405 14 C 3.674249 2.441912 3.778766 4.216512 4.572727 15 H 4.598788 3.451835 4.216572 4.915771 5.559217 16 H 4.044095 2.702971 4.661995 4.876391 4.765622 6 7 8 9 10 6 H 0.000000 7 H 5.012280 0.000000 8 H 4.305203 2.493581 0.000000 9 C 3.497937 2.187349 3.470444 0.000000 10 C 2.187348 3.497894 3.961707 1.487505 0.000000 11 C 4.655803 2.638803 4.572946 1.343583 2.485887 12 H 4.919559 3.718631 5.559427 2.140501 2.769880 13 H 5.610815 2.440096 4.765594 2.136902 3.486006 14 C 2.638554 4.655579 5.302509 2.485695 1.343342 15 H 3.718394 4.919287 5.998538 2.769603 2.140246 16 H 2.439994 5.610720 5.934416 3.485912 2.136830 11 12 13 14 15 11 C 0.000000 12 H 1.079911 0.000000 13 H 1.079548 1.799941 0.000000 14 C 2.942171 2.700540 4.021289 0.000000 15 H 2.700342 2.085328 3.721686 1.079917 0.000000 16 H 4.021249 3.721706 5.100498 1.079535 1.799812 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848409 0.728441 0.027256 2 6 0 -0.690244 1.415641 0.040206 3 6 0 -0.689941 -1.415745 -0.040703 4 6 0 -1.848258 -0.728817 -0.026717 5 1 0 -2.815704 1.227253 0.055228 6 1 0 -0.674398 2.504833 0.079158 7 1 0 -0.673873 -2.504892 -0.080845 8 1 0 -2.815455 -1.227836 -0.054376 9 6 0 0.620574 -0.743673 0.002892 10 6 0 0.620401 0.743818 -0.003402 11 6 0 1.749807 -1.469971 0.053297 12 1 0 2.738724 -1.038105 0.095043 13 1 0 1.761822 -2.549438 0.058702 14 6 0 1.749277 1.470279 -0.053008 15 1 0 2.738294 1.038597 -0.094436 16 1 0 1.761358 2.549738 -0.057401 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2165800 2.3558657 1.3611104 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6701386209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000004 -0.000390 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872911802469E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010121 -0.000014811 0.000008550 2 6 -0.000007063 -0.000003961 0.000022618 3 6 0.000011488 0.000014552 0.000001937 4 6 -0.000003849 0.000016251 0.000003338 5 1 -0.000000757 0.000008955 -0.000019144 6 1 -0.000008455 -0.000001475 -0.000005271 7 1 -0.000005646 -0.000006828 -0.000018962 8 1 0.000009403 -0.000002808 0.000014302 9 6 0.000060496 0.000033715 -0.000008400 10 6 -0.000218115 0.000048710 -0.000008248 11 6 -0.000081755 -0.000028224 -0.000030285 12 1 0.000002703 -0.000032963 0.000018197 13 1 0.000004917 -0.000011939 0.000025445 14 6 0.000252036 -0.000037309 -0.000002909 15 1 -0.000012463 0.000027774 -0.000004098 16 1 -0.000013062 -0.000009638 0.000002930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252036 RMS 0.000052945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227040 RMS 0.000031353 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 DE= -1.56D-06 DEPred=-1.89D-06 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 7.55D-03 DXNew= 6.0000D-01 2.2635D-02 Trust test= 8.25D-01 RLast= 7.55D-03 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 0 0 -1 1 0 1 1 0 1 0 Eigenvalues --- 0.01418 0.01439 0.01522 0.01682 0.01881 Eigenvalues --- 0.02149 0.02154 0.02155 0.02157 0.02221 Eigenvalues --- 0.02358 0.04094 0.04167 0.12332 0.14129 Eigenvalues --- 0.15897 0.15982 0.16000 0.16001 0.16008 Eigenvalues --- 0.16124 0.21464 0.22000 0.24444 0.24830 Eigenvalues --- 0.24964 0.32113 0.33229 0.33712 0.33726 Eigenvalues --- 0.33945 0.34266 0.37146 0.37224 0.37586 Eigenvalues --- 0.42151 0.43530 0.46009 0.46280 0.46601 Eigenvalues --- 0.70640 0.77235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.11893955D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88132 0.09034 0.00572 0.02263 Iteration 1 RMS(Cart)= 0.00035792 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 -0.00001 0.00001 -0.00006 -0.00005 2.54495 R2 2.75571 0.00000 -0.00004 0.00010 0.00006 2.75577 R3 2.05734 -0.00001 0.00001 -0.00006 -0.00004 2.05729 R4 2.05981 0.00000 -0.00001 0.00002 0.00002 2.05982 R5 2.78441 0.00001 0.00000 0.00000 -0.00001 2.78440 R6 2.54501 -0.00001 0.00001 -0.00007 -0.00006 2.54495 R7 2.05981 0.00000 0.00000 0.00001 0.00001 2.05982 R8 2.78440 -0.00001 -0.00002 0.00001 -0.00001 2.78439 R9 2.05733 -0.00001 0.00001 -0.00006 -0.00004 2.05729 R10 2.81098 -0.00002 0.00002 -0.00012 -0.00011 2.81087 R11 2.53900 -0.00010 -0.00003 -0.00006 -0.00009 2.53892 R12 2.53855 0.00023 0.00013 0.00028 0.00041 2.53895 R13 2.04074 0.00000 -0.00006 0.00018 0.00013 2.04086 R14 2.04005 -0.00001 0.00005 -0.00021 -0.00016 2.03989 R15 2.04075 0.00002 -0.00001 0.00007 0.00005 2.04080 R16 2.04003 0.00000 0.00003 -0.00010 -0.00007 2.03996 A1 2.10619 0.00000 0.00001 -0.00001 -0.00001 2.10618 A2 2.12944 0.00000 -0.00003 0.00011 0.00008 2.12952 A3 2.04756 0.00000 0.00003 -0.00010 -0.00007 2.04749 A4 2.12084 -0.00001 -0.00001 -0.00003 -0.00003 2.12081 A5 2.13177 0.00000 -0.00001 0.00001 0.00000 2.13177 A6 2.03057 0.00001 0.00001 0.00002 0.00003 2.03059 A7 2.12083 0.00000 -0.00002 0.00003 0.00001 2.12085 A8 2.13178 0.00000 -0.00001 0.00000 -0.00001 2.13177 A9 2.03057 0.00001 0.00002 -0.00003 0.00000 2.03056 A10 2.10619 0.00000 0.00001 -0.00002 -0.00002 2.10618 A11 2.04755 0.00000 0.00003 -0.00010 -0.00007 2.04748 A12 2.12944 0.00000 -0.00004 0.00012 0.00009 2.12953 A13 2.04417 0.00002 0.00001 0.00003 0.00004 2.04421 A14 2.09679 -0.00002 0.00001 -0.00009 -0.00008 2.09671 A15 2.14221 0.00001 -0.00001 0.00006 0.00004 2.14225 A16 2.04421 -0.00001 -0.00001 0.00000 -0.00001 2.04421 A17 2.09673 0.00000 0.00000 -0.00002 -0.00001 2.09672 A18 2.14223 0.00001 0.00000 0.00001 0.00002 2.14225 A19 2.15906 -0.00004 0.00001 -0.00041 -0.00040 2.15866 A20 2.15324 0.00002 -0.00002 0.00020 0.00018 2.15342 A21 1.97088 0.00003 0.00000 0.00022 0.00022 1.97110 A22 2.15899 -0.00002 0.00005 -0.00034 -0.00029 2.15870 A23 2.15352 0.00000 0.00002 -0.00010 -0.00007 2.15345 A24 1.97067 0.00003 -0.00007 0.00043 0.00036 1.97103 D1 3.14028 0.00000 0.00002 0.00015 0.00017 3.14046 D2 0.00367 0.00000 0.00005 -0.00039 -0.00034 0.00333 D3 -0.00029 0.00000 0.00007 -0.00031 -0.00023 -0.00052 D4 -3.13690 -0.00001 0.00010 -0.00085 -0.00075 -3.13765 D5 0.02067 0.00001 -0.00011 0.00058 0.00046 0.02113 D6 -3.12133 0.00000 -0.00013 0.00054 0.00041 -3.12092 D7 -3.12190 0.00001 -0.00016 0.00101 0.00085 -3.12105 D8 0.01929 0.00001 -0.00018 0.00097 0.00079 0.02009 D9 -0.04989 0.00000 0.00001 0.00018 0.00019 -0.04971 D10 3.08609 0.00000 0.00003 -0.00012 -0.00009 3.08600 D11 3.09643 0.00000 0.00004 -0.00034 -0.00030 3.09613 D12 -0.05077 -0.00001 0.00006 -0.00064 -0.00058 -0.05135 D13 3.14155 -0.00001 0.00012 -0.00074 -0.00063 3.14093 D14 0.00038 -0.00001 0.00013 -0.00070 -0.00057 -0.00018 D15 0.00460 -0.00001 0.00011 -0.00054 -0.00043 0.00417 D16 -3.13657 0.00000 0.00013 -0.00049 -0.00037 -3.13694 D17 -0.05079 0.00000 -0.00005 0.00031 0.00027 -0.05052 D18 3.08450 0.00001 -0.00012 0.00076 0.00064 3.08514 D19 3.09521 0.00001 -0.00005 0.00051 0.00046 3.09567 D20 -0.05268 0.00001 -0.00013 0.00096 0.00083 -0.05185 D21 0.07085 0.00000 -0.00001 -0.00012 -0.00013 0.07071 D22 -3.06498 0.00000 -0.00004 0.00019 0.00015 -3.06483 D23 -3.06427 -0.00001 0.00007 -0.00058 -0.00051 -3.06478 D24 0.08309 0.00000 0.00004 -0.00027 -0.00023 0.08286 D25 -3.13257 -0.00002 0.00006 -0.00077 -0.00071 -3.13328 D26 0.00629 0.00002 0.00023 0.00017 0.00040 0.00669 D27 0.00236 -0.00001 -0.00002 -0.00030 -0.00032 0.00204 D28 3.14122 0.00002 0.00015 0.00064 0.00079 -3.14118 D29 -3.13289 0.00000 0.00019 -0.00036 -0.00016 -3.13305 D30 0.00668 0.00000 -0.00009 0.00006 -0.00002 0.00666 D31 0.00277 -0.00001 0.00022 -0.00067 -0.00046 0.00232 D32 -3.14084 0.00000 -0.00006 -0.00025 -0.00031 -3.14116 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001530 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-1.423819D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,6) 1.09 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,7) 1.09 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4875 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3436 -DE/DX = -0.0001 ! ! R12 R(10,14) 1.3433 -DE/DX = 0.0002 ! ! R13 R(11,12) 1.0799 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0799 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6758 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.0078 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.3163 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.5154 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.1412 -DE/DX = 0.0 ! ! A6 A(6,2,10) 116.3428 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.5148 -DE/DX = 0.0 ! ! A8 A(4,3,9) 122.1418 -DE/DX = 0.0 ! ! A9 A(7,3,9) 116.3429 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.676 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.3161 -DE/DX = 0.0 ! ! A12 A(3,4,8) 122.0079 -DE/DX = 0.0 ! ! A13 A(3,9,10) 117.1223 -DE/DX = 0.0 ! ! A14 A(3,9,11) 120.1373 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.7394 -DE/DX = 0.0 ! ! A16 A(2,10,9) 117.1247 -DE/DX = 0.0 ! ! A17 A(2,10,14) 120.1337 -DE/DX = 0.0 ! ! A18 A(9,10,14) 122.7408 -DE/DX = 0.0 ! ! A19 A(9,11,12) 123.7051 -DE/DX = 0.0 ! ! A20 A(9,11,13) 123.3718 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.923 -DE/DX = 0.0 ! ! A22 A(10,14,15) 123.701 -DE/DX = 0.0 ! ! A23 A(10,14,16) 123.3878 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9111 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.925 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 0.2101 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0164 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -179.7314 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.1844 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -178.8388 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -178.8715 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 1.1053 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -2.8587 -DE/DX = 0.0 ! ! D10 D(1,2,10,14) 176.8201 -DE/DX = 0.0 ! ! D11 D(6,2,10,9) 177.4124 -DE/DX = 0.0 ! ! D12 D(6,2,10,14) -2.9088 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 179.9976 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.0219 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 0.2634 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) -179.7123 -DE/DX = 0.0 ! ! D17 D(4,3,9,10) -2.9101 -DE/DX = 0.0 ! ! D18 D(4,3,9,11) 176.729 -DE/DX = 0.0 ! ! D19 D(7,3,9,10) 177.3427 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) -3.0182 -DE/DX = 0.0 ! ! D21 D(3,9,10,2) 4.0592 -DE/DX = 0.0 ! ! D22 D(3,9,10,14) -175.6105 -DE/DX = 0.0 ! ! D23 D(11,9,10,2) -175.5698 -DE/DX = 0.0 ! ! D24 D(11,9,10,14) 4.7605 -DE/DX = 0.0 ! ! D25 D(3,9,11,12) -179.4832 -DE/DX = 0.0 ! ! D26 D(3,9,11,13) 0.3603 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) 0.1349 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -180.0215 -DE/DX = 0.0 ! ! D29 D(2,10,14,15) -179.5012 -DE/DX = 0.0 ! ! D30 D(2,10,14,16) 0.3829 -DE/DX = 0.0 ! ! D31 D(9,10,14,15) 0.1589 -DE/DX = 0.0 ! ! D32 D(9,10,14,16) -179.957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.165969 1.184868 0.051815 2 6 0 -8.824608 1.181440 -0.068588 3 6 0 -10.259902 3.621091 0.037855 4 6 0 -10.903706 2.440958 0.118884 5 1 0 -10.743014 0.263153 0.103936 6 1 0 -8.259420 0.250766 -0.118729 7 1 0 -10.797627 4.567985 0.086391 8 1 0 -11.984416 2.380010 0.235530 9 6 0 -8.798148 3.706960 -0.126252 10 6 0 -8.040220 2.427053 -0.133561 11 6 0 -8.204458 4.903834 -0.268521 12 1 0 -7.140462 5.033089 -0.400485 13 1 0 -8.744363 5.838669 -0.265090 14 6 0 -6.698965 2.377254 -0.189451 15 1 0 -6.068043 3.252730 -0.230679 16 1 0 -6.138498 1.454632 -0.195995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346758 0.000000 3 C 2.438073 2.832542 0.000000 4 C 1.458257 2.438068 1.346760 0.000000 5 H 1.088695 2.133846 3.393156 2.183776 0.000000 6 H 2.129921 1.090003 3.922440 3.441751 2.493587 7 H 3.441753 3.922436 1.090005 2.129919 4.305214 8 H 2.183773 3.393146 2.133847 1.088694 2.457535 9 C 2.874646 2.526317 1.473441 2.469054 3.961729 10 C 2.469048 1.473444 2.526282 2.874626 3.470442 11 C 4.216734 3.778992 2.442160 3.674478 5.302727 12 H 4.916001 4.216835 3.452069 4.599010 5.998759 13 H 4.876397 4.662063 2.703014 4.044087 5.934405 14 C 3.674249 2.441912 3.778766 4.216512 4.572727 15 H 4.598788 3.451835 4.216572 4.915771 5.559217 16 H 4.044095 2.702971 4.661995 4.876391 4.765622 6 7 8 9 10 6 H 0.000000 7 H 5.012280 0.000000 8 H 4.305203 2.493581 0.000000 9 C 3.497937 2.187349 3.470444 0.000000 10 C 2.187348 3.497894 3.961707 1.487505 0.000000 11 C 4.655803 2.638803 4.572946 1.343583 2.485887 12 H 4.919559 3.718631 5.559427 2.140501 2.769880 13 H 5.610815 2.440096 4.765594 2.136902 3.486006 14 C 2.638554 4.655579 5.302509 2.485695 1.343342 15 H 3.718394 4.919287 5.998538 2.769603 2.140246 16 H 2.439994 5.610720 5.934416 3.485912 2.136830 11 12 13 14 15 11 C 0.000000 12 H 1.079911 0.000000 13 H 1.079548 1.799941 0.000000 14 C 2.942171 2.700540 4.021289 0.000000 15 H 2.700342 2.085328 3.721686 1.079917 0.000000 16 H 4.021249 3.721706 5.100498 1.079535 1.799812 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848409 0.728441 0.027256 2 6 0 -0.690244 1.415641 0.040206 3 6 0 -0.689941 -1.415745 -0.040703 4 6 0 -1.848258 -0.728817 -0.026717 5 1 0 -2.815704 1.227253 0.055228 6 1 0 -0.674398 2.504833 0.079158 7 1 0 -0.673873 -2.504892 -0.080845 8 1 0 -2.815455 -1.227836 -0.054376 9 6 0 0.620574 -0.743673 0.002892 10 6 0 0.620401 0.743818 -0.003402 11 6 0 1.749807 -1.469971 0.053297 12 1 0 2.738724 -1.038105 0.095043 13 1 0 1.761822 -2.549438 0.058702 14 6 0 1.749277 1.470279 -0.053008 15 1 0 2.738294 1.038597 -0.094436 16 1 0 1.761358 2.549738 -0.057401 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2165800 2.3558657 1.3611104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08636 -1.00934 -0.98686 -0.89963 -0.83286 Alpha occ. eigenvalues -- -0.76405 -0.71668 -0.62557 -0.60211 -0.58944 Alpha occ. eigenvalues -- -0.52467 -0.52043 -0.50364 -0.48927 -0.48375 Alpha occ. eigenvalues -- -0.44511 -0.42338 -0.39627 -0.39478 -0.31579 Alpha virt. eigenvalues -- -0.02494 0.04202 0.04229 0.09815 0.14374 Alpha virt. eigenvalues -- 0.14652 0.15760 0.17103 0.19252 0.20049 Alpha virt. eigenvalues -- 0.20142 0.21488 0.21791 0.22065 0.22224 Alpha virt. eigenvalues -- 0.22526 0.22715 0.23028 0.23126 0.24279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138142 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853865 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849235 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849234 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853866 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.937863 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366081 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841742 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843607 0.000000 0.000000 0.000000 14 C 0.000000 4.366137 0.000000 0.000000 15 H 0.000000 0.000000 0.841734 0.000000 16 H 0.000000 0.000000 0.000000 0.843588 Mulliken charges: 1 1 C -0.138159 2 C -0.169422 3 C -0.169437 4 C -0.138142 5 H 0.146135 6 H 0.150765 7 H 0.150766 8 H 0.146134 9 C 0.062112 10 C 0.062137 11 C -0.366081 12 H 0.158258 13 H 0.156393 14 C -0.366137 15 H 0.158266 16 H 0.156412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007976 2 C -0.018656 3 C -0.018671 4 C 0.007992 9 C 0.062112 10 C 0.062137 11 C -0.051430 14 C -0.051459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2476 Y= 0.0000 Z= 0.0003 Tot= 0.2476 N-N= 1.866701386209D+02 E-N=-3.231374168817D+02 KE=-2.480828336498D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8|ZH3615|17-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-10.1659688286,1.1848683115,0.0518153154|C,-8.8246084 275,1.18144013,-0.0685884579|C,-10.2599020359,3.6210907914,0.037855243 1|C,-10.9037060867,2.4409575917,0.1188842647|H,-10.7430143631,0.263153 2168,0.1039358622|H,-8.2594198601,0.2507659072,-0.1187287349|H,-10.797 6265503,4.5679849122,0.0863912802|H,-11.9844157046,2.3800098761,0.2355 296165|C,-8.7981481349,3.7069600471,-0.1262524445|C,-8.0402196159,2.42 70527337,-0.1335611776|C,-8.2044579282,4.9038342722,-0.2685212696|H,-7 .140462339,5.0330886284,-0.4004846289|H,-8.7443625248,5.838668547,-0.2 650901351|C,-6.6989653515,2.3772535515,-0.1894510133|H,-6.0680432362,3 .2527297665,-0.2306790654|H,-6.1384982428,1.4546320867,-0.1959951748|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0872912|RMSD=5.966e-009|RMSF=5 .295e-005|Dipole=-0.0834602,-0.0494948,0.0083883|PG=C01 [X(C8H8)]||@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 18:02:54 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-10.1659688286,1.1848683115,0.0518153154 C,0,-8.8246084275,1.18144013,-0.0685884579 C,0,-10.2599020359,3.6210907914,0.0378552431 C,0,-10.9037060867,2.4409575917,0.1188842647 H,0,-10.7430143631,0.2631532168,0.1039358622 H,0,-8.2594198601,0.2507659072,-0.1187287349 H,0,-10.7976265503,4.5679849122,0.0863912802 H,0,-11.9844157046,2.3800098761,0.2355296165 C,0,-8.7981481349,3.7069600471,-0.1262524445 C,0,-8.0402196159,2.4270527337,-0.1335611776 C,0,-8.2044579282,4.9038342722,-0.2685212696 H,0,-7.140462339,5.0330886284,-0.4004846289 H,0,-8.7443625248,5.838668547,-0.2650901351 C,0,-6.6989653515,2.3772535515,-0.1894510133 H,0,-6.0680432362,3.2527297665,-0.2306790654 H,0,-6.1384982428,1.4546320867,-0.1959951748 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4734 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3468 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.09 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4875 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3436 calculate D2E/DX2 analytically ! ! R12 R(10,14) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6758 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.0078 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.3163 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.5154 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 122.1412 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 116.3428 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.5148 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 122.1418 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 116.3429 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.676 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.3161 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 122.0079 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 117.1223 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 120.1373 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.7394 calculate D2E/DX2 analytically ! ! A16 A(2,10,9) 117.1247 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 120.1337 calculate D2E/DX2 analytically ! ! A18 A(9,10,14) 122.7408 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 123.7051 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 123.3718 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.923 calculate D2E/DX2 analytically ! ! A22 A(10,14,15) 123.701 calculate D2E/DX2 analytically ! ! A23 A(10,14,16) 123.3878 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9111 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.925 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 0.2101 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0164 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -179.7314 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.1844 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -178.8388 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -178.8715 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 1.1053 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -2.8587 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,14) 176.8201 calculate D2E/DX2 analytically ! ! D11 D(6,2,10,9) 177.4124 calculate D2E/DX2 analytically ! ! D12 D(6,2,10,14) -2.9088 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 179.9976 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.0219 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 0.2634 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,8) -179.7123 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,10) -2.9101 calculate D2E/DX2 analytically ! ! D18 D(4,3,9,11) 176.729 calculate D2E/DX2 analytically ! ! D19 D(7,3,9,10) 177.3427 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) -3.0182 calculate D2E/DX2 analytically ! ! D21 D(3,9,10,2) 4.0592 calculate D2E/DX2 analytically ! ! D22 D(3,9,10,14) -175.6105 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,2) -175.5698 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,14) 4.7605 calculate D2E/DX2 analytically ! ! D25 D(3,9,11,12) -179.4832 calculate D2E/DX2 analytically ! ! D26 D(3,9,11,13) 0.3603 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) 0.1349 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 179.9785 calculate D2E/DX2 analytically ! ! D29 D(2,10,14,15) -179.5012 calculate D2E/DX2 analytically ! ! D30 D(2,10,14,16) 0.3829 calculate D2E/DX2 analytically ! ! D31 D(9,10,14,15) 0.1589 calculate D2E/DX2 analytically ! ! D32 D(9,10,14,16) -179.957 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 -10.165969 1.184868 0.051815 2 6 0 -8.824608 1.181440 -0.068588 3 6 0 -10.259902 3.621091 0.037855 4 6 0 -10.903706 2.440958 0.118884 5 1 0 -10.743014 0.263153 0.103936 6 1 0 -8.259420 0.250766 -0.118729 7 1 0 -10.797627 4.567985 0.086391 8 1 0 -11.984416 2.380010 0.235530 9 6 0 -8.798148 3.706960 -0.126252 10 6 0 -8.040220 2.427053 -0.133561 11 6 0 -8.204458 4.903834 -0.268521 12 1 0 -7.140462 5.033089 -0.400485 13 1 0 -8.744363 5.838669 -0.265090 14 6 0 -6.698965 2.377254 -0.189451 15 1 0 -6.068043 3.252730 -0.230679 16 1 0 -6.138498 1.454632 -0.195995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346758 0.000000 3 C 2.438073 2.832542 0.000000 4 C 1.458257 2.438068 1.346760 0.000000 5 H 1.088695 2.133846 3.393156 2.183776 0.000000 6 H 2.129921 1.090003 3.922440 3.441751 2.493587 7 H 3.441753 3.922436 1.090005 2.129919 4.305214 8 H 2.183773 3.393146 2.133847 1.088694 2.457535 9 C 2.874646 2.526317 1.473441 2.469054 3.961729 10 C 2.469048 1.473444 2.526282 2.874626 3.470442 11 C 4.216734 3.778992 2.442160 3.674478 5.302727 12 H 4.916001 4.216835 3.452069 4.599010 5.998759 13 H 4.876397 4.662063 2.703014 4.044087 5.934405 14 C 3.674249 2.441912 3.778766 4.216512 4.572727 15 H 4.598788 3.451835 4.216572 4.915771 5.559217 16 H 4.044095 2.702971 4.661995 4.876391 4.765622 6 7 8 9 10 6 H 0.000000 7 H 5.012280 0.000000 8 H 4.305203 2.493581 0.000000 9 C 3.497937 2.187349 3.470444 0.000000 10 C 2.187348 3.497894 3.961707 1.487505 0.000000 11 C 4.655803 2.638803 4.572946 1.343583 2.485887 12 H 4.919559 3.718631 5.559427 2.140501 2.769880 13 H 5.610815 2.440096 4.765594 2.136902 3.486006 14 C 2.638554 4.655579 5.302509 2.485695 1.343342 15 H 3.718394 4.919287 5.998538 2.769603 2.140246 16 H 2.439994 5.610720 5.934416 3.485912 2.136830 11 12 13 14 15 11 C 0.000000 12 H 1.079911 0.000000 13 H 1.079548 1.799941 0.000000 14 C 2.942171 2.700540 4.021289 0.000000 15 H 2.700342 2.085328 3.721686 1.079917 0.000000 16 H 4.021249 3.721706 5.100498 1.079535 1.799812 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848409 0.728441 0.027256 2 6 0 -0.690244 1.415641 0.040206 3 6 0 -0.689941 -1.415745 -0.040703 4 6 0 -1.848258 -0.728817 -0.026717 5 1 0 -2.815704 1.227253 0.055228 6 1 0 -0.674398 2.504833 0.079158 7 1 0 -0.673873 -2.504892 -0.080845 8 1 0 -2.815455 -1.227836 -0.054376 9 6 0 0.620574 -0.743673 0.002892 10 6 0 0.620401 0.743818 -0.003402 11 6 0 1.749807 -1.469971 0.053297 12 1 0 2.738724 -1.038105 0.095043 13 1 0 1.761822 -2.549438 0.058702 14 6 0 1.749277 1.470279 -0.053008 15 1 0 2.738294 1.038597 -0.094436 16 1 0 1.761358 2.549738 -0.057401 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2165800 2.3558657 1.3611104 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6701386209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\left1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872911802475E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.17D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.85D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.73D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.98D-06 Max=2.04D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.98D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.93D-08 Max=2.67D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.21D-09 Max=6.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08636 -1.00934 -0.98686 -0.89963 -0.83286 Alpha occ. eigenvalues -- -0.76405 -0.71668 -0.62557 -0.60211 -0.58944 Alpha occ. eigenvalues -- -0.52467 -0.52043 -0.50364 -0.48927 -0.48375 Alpha occ. eigenvalues -- -0.44511 -0.42338 -0.39627 -0.39478 -0.31579 Alpha virt. eigenvalues -- -0.02494 0.04202 0.04229 0.09815 0.14374 Alpha virt. eigenvalues -- 0.14652 0.15760 0.17103 0.19252 0.20049 Alpha virt. eigenvalues -- 0.20142 0.21488 0.21791 0.22065 0.22224 Alpha virt. eigenvalues -- 0.22526 0.22715 0.23028 0.23126 0.24279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138142 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853865 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849235 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849234 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853866 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.937863 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366081 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841742 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843607 0.000000 0.000000 0.000000 14 C 0.000000 4.366137 0.000000 0.000000 15 H 0.000000 0.000000 0.841734 0.000000 16 H 0.000000 0.000000 0.000000 0.843588 Mulliken charges: 1 1 C -0.138159 2 C -0.169422 3 C -0.169437 4 C -0.138142 5 H 0.146135 6 H 0.150765 7 H 0.150766 8 H 0.146134 9 C 0.062112 10 C 0.062137 11 C -0.366081 12 H 0.158258 13 H 0.156393 14 C -0.366137 15 H 0.158266 16 H 0.156412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007976 2 C -0.018656 3 C -0.018671 4 C 0.007992 9 C 0.062112 10 C 0.062137 11 C -0.051430 14 C -0.051459 APT charges: 1 1 C -0.153273 2 C -0.193615 3 C -0.193628 4 C -0.153246 5 H 0.178335 6 H 0.172947 7 H 0.172937 8 H 0.178334 9 C 0.072253 10 C 0.072363 11 C -0.463487 12 H 0.165742 13 H 0.221046 14 C -0.463568 15 H 0.165727 16 H 0.221082 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025063 2 C -0.020669 3 C -0.020691 4 C 0.025089 9 C 0.072253 10 C 0.072363 11 C -0.076699 14 C -0.076759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2476 Y= 0.0000 Z= 0.0003 Tot= 0.2476 N-N= 1.866701386209D+02 E-N=-3.231374168804D+02 KE=-2.480828336543D+01 Exact polarizability: 107.253 -0.010 101.764 -0.002 -1.017 13.189 Approx polarizability: 84.693 -0.004 65.384 -0.004 -0.314 8.527 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 --- -4.7570 -2.1089 -0.0315 0.0258 0.1973 3.0668 Low frequencies --- 12.5946 194.3079 336.7384 Diagonal vibrational polarizability: 2.8289244 2.6661586 10.7925387 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 -- 12.2145 194.3078 336.7383 Red. masses -- 3.1297 3.1770 2.5187 Frc consts -- 0.0003 0.0707 0.1683 IR Inten -- 0.0007 0.8195 0.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 -0.01 0.16 -0.02 0.00 0.01 2 6 0.00 0.00 0.18 0.00 0.00 -0.18 -0.03 0.03 0.00 3 6 0.00 0.00 -0.18 0.00 0.00 -0.18 -0.03 -0.03 0.00 4 6 0.00 0.00 -0.12 0.00 -0.01 0.16 -0.02 0.00 -0.01 5 1 0.00 -0.01 0.24 0.01 -0.01 0.34 -0.03 -0.01 0.02 6 1 0.01 -0.01 0.35 -0.01 0.01 -0.40 -0.02 0.03 0.00 7 1 0.01 0.01 -0.35 0.00 0.01 -0.40 -0.02 -0.03 0.00 8 1 0.00 0.01 -0.24 0.00 -0.01 0.34 -0.03 0.01 -0.02 9 6 0.00 0.00 0.01 0.00 0.00 -0.15 -0.06 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 -0.15 -0.06 0.00 0.00 11 6 -0.01 0.00 0.23 -0.01 0.00 0.13 0.09 0.23 0.00 12 1 -0.02 0.00 0.40 -0.02 0.00 0.28 -0.01 0.49 -0.01 13 1 -0.01 0.00 0.25 -0.02 0.00 0.22 0.36 0.24 0.00 14 6 -0.01 0.00 -0.23 0.01 0.00 0.13 0.09 -0.23 0.00 15 1 -0.02 0.00 -0.41 0.02 0.00 0.28 -0.01 -0.49 0.01 16 1 -0.01 0.00 -0.25 0.02 0.00 0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.4394 408.8863 420.1515 Red. masses -- 2.0947 2.2932 2.9345 Frc consts -- 0.1843 0.2259 0.3052 IR Inten -- 0.0023 8.7539 2.4533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.17 0.02 0.01 -0.04 0.00 0.12 0.01 2 6 0.00 0.00 -0.09 0.03 -0.02 0.11 0.06 -0.02 -0.03 3 6 0.00 0.00 0.09 -0.03 -0.02 0.11 -0.06 -0.02 -0.03 4 6 0.00 0.01 -0.17 -0.02 0.01 -0.04 0.00 0.12 0.01 5 1 0.00 -0.02 0.58 0.03 0.03 0.02 0.04 0.18 0.00 6 1 0.00 0.00 -0.10 0.05 -0.03 0.44 0.21 -0.01 -0.11 7 1 0.00 0.00 0.10 -0.05 -0.03 0.44 -0.21 -0.01 -0.11 8 1 0.00 0.02 -0.58 -0.03 0.03 0.02 -0.04 0.18 0.00 9 6 0.00 0.00 0.10 -0.01 -0.03 -0.19 0.03 -0.18 0.03 10 6 0.00 0.00 -0.10 0.01 -0.03 -0.19 -0.03 -0.18 0.03 11 6 0.00 -0.01 -0.03 0.01 0.03 0.06 0.17 0.03 0.00 12 1 0.02 -0.02 -0.30 -0.01 0.10 -0.12 0.06 0.31 0.03 13 1 -0.01 -0.01 0.13 0.06 0.03 0.46 0.47 0.04 -0.07 14 6 0.00 0.01 0.03 -0.01 0.03 0.06 -0.17 0.03 0.00 15 1 0.02 0.02 0.30 0.01 0.10 -0.12 -0.06 0.31 0.03 16 1 -0.01 0.01 -0.13 -0.07 0.03 0.46 -0.46 0.04 -0.07 7 8 9 A A A Frequencies -- 475.2262 553.5768 576.4126 Red. masses -- 4.6090 6.6526 1.0734 Frc consts -- 0.6133 1.2011 0.2101 IR Inten -- 0.6276 0.8485 12.3000 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.11 0.00 0.28 0.02 0.01 0.00 0.00 -0.01 2 6 0.17 -0.11 -0.02 0.05 0.35 -0.01 0.00 0.00 0.02 3 6 -0.17 -0.11 -0.02 0.05 -0.35 0.01 0.00 0.00 0.02 4 6 -0.17 -0.11 0.00 0.28 -0.02 -0.01 0.00 0.00 -0.01 5 1 0.23 0.04 -0.01 0.15 -0.20 0.03 0.00 0.00 0.11 6 1 0.08 -0.10 -0.09 0.03 0.33 -0.06 0.01 -0.01 0.25 7 1 -0.08 -0.10 -0.09 0.03 -0.33 0.06 -0.01 -0.01 0.25 8 1 -0.23 0.04 -0.01 0.15 0.20 -0.03 0.00 0.00 0.11 9 6 -0.19 0.01 0.05 -0.16 -0.02 -0.01 0.00 0.00 -0.05 10 6 0.19 0.01 0.05 -0.16 0.02 0.01 0.00 0.00 -0.05 11 6 -0.11 0.17 -0.02 -0.16 0.02 -0.01 0.00 0.00 0.01 12 1 -0.20 0.39 0.02 -0.17 0.03 0.07 -0.02 0.00 0.48 13 1 0.13 0.18 -0.11 -0.15 0.02 -0.08 0.02 0.00 -0.43 14 6 0.11 0.17 -0.02 -0.16 -0.02 0.01 0.00 0.00 0.01 15 1 0.20 0.39 0.02 -0.17 -0.02 -0.07 0.02 0.00 0.49 16 1 -0.13 0.18 -0.12 -0.16 -0.02 0.08 -0.02 0.00 -0.44 10 11 12 A A A Frequencies -- 595.2179 707.6011 805.2124 Red. masses -- 1.1239 2.6687 1.2833 Frc consts -- 0.2346 0.7873 0.4902 IR Inten -- 0.0327 0.0362 71.7469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.00 0.00 -0.07 -0.02 0.01 0.05 2 6 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 -0.02 0.07 3 6 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 -0.02 0.07 4 6 -0.01 0.00 -0.04 0.00 0.00 0.07 0.02 0.01 0.05 5 1 0.00 0.00 0.12 0.00 0.00 -0.06 -0.03 0.03 -0.59 6 1 -0.01 0.00 -0.20 0.02 -0.02 0.48 0.00 0.00 -0.32 7 1 -0.01 0.00 0.20 0.02 0.02 -0.48 0.00 0.00 -0.32 8 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.03 0.03 -0.59 9 6 0.01 0.00 -0.03 -0.01 0.00 0.26 -0.01 0.00 -0.06 10 6 0.01 0.00 0.03 -0.01 0.00 -0.26 0.01 0.00 -0.06 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 12 1 -0.01 0.00 0.48 0.00 -0.01 0.08 -0.02 0.01 0.16 13 1 0.02 0.00 -0.45 0.01 0.00 -0.43 -0.01 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 15 1 -0.01 0.00 -0.48 0.00 0.01 -0.08 0.02 0.01 0.16 16 1 0.02 0.00 0.45 0.01 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.9174 836.7980 895.7580 Red. masses -- 5.5698 3.4468 1.5249 Frc consts -- 2.1954 1.4220 0.7209 IR Inten -- 3.1912 0.7396 0.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.16 0.01 0.06 -0.02 0.00 0.00 0.00 0.08 2 6 0.07 0.21 0.03 0.12 -0.16 -0.01 0.00 0.00 0.10 3 6 -0.07 0.21 0.03 0.12 0.16 0.00 0.00 0.00 -0.10 4 6 -0.30 -0.16 0.01 0.06 0.02 0.00 0.00 0.00 -0.08 5 1 0.32 -0.04 -0.17 0.14 0.11 0.00 0.00 0.01 -0.39 6 1 -0.09 0.20 -0.10 0.26 -0.15 -0.03 -0.01 0.02 -0.56 7 1 0.09 0.20 -0.10 0.26 0.15 0.03 -0.01 -0.02 0.56 8 1 -0.32 -0.04 -0.17 0.14 -0.11 0.00 0.00 -0.01 0.39 9 6 0.13 0.01 -0.03 -0.05 0.16 0.00 0.00 0.00 0.08 10 6 -0.13 0.01 -0.02 -0.05 -0.16 0.00 0.00 0.00 -0.08 11 6 0.14 -0.05 0.01 -0.12 0.15 -0.01 0.00 0.00 0.00 12 1 0.21 -0.22 0.07 -0.03 -0.11 0.00 0.00 0.00 -0.10 13 1 0.01 -0.06 -0.01 -0.49 0.13 -0.02 0.01 0.00 -0.06 14 6 -0.14 -0.05 0.01 -0.12 -0.15 0.01 0.00 0.00 0.00 15 1 -0.21 -0.22 0.07 -0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.01 -0.06 -0.01 -0.49 -0.13 0.02 0.01 0.00 0.06 16 17 18 A A A Frequencies -- 951.8143 953.9845 958.9403 Red. masses -- 1.5675 1.5643 1.4503 Frc consts -- 0.8367 0.8388 0.7858 IR Inten -- 5.9963 2.6964 0.0486 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.03 -0.01 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 4 6 0.04 0.02 0.00 0.00 0.02 -0.01 0.00 0.00 0.08 5 1 0.08 0.05 0.01 0.08 0.16 0.04 0.00 0.03 -0.42 6 1 0.06 -0.07 0.00 0.11 -0.08 -0.04 0.02 -0.02 0.54 7 1 0.05 0.07 0.00 -0.11 -0.08 -0.04 -0.02 -0.03 0.54 8 1 0.08 -0.05 -0.01 -0.08 0.16 0.04 0.00 0.03 -0.42 9 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 10 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.01 0.00 0.01 12 1 -0.27 0.44 -0.02 0.25 -0.42 0.02 0.02 -0.03 -0.10 13 1 0.43 -0.04 0.01 -0.43 0.04 -0.02 -0.02 0.00 -0.02 14 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 15 1 -0.27 -0.45 0.02 -0.25 -0.41 0.02 -0.02 -0.03 -0.10 16 1 0.43 0.04 -0.01 0.42 0.04 -0.02 0.02 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7688 1029.1897 1036.8059 Red. masses -- 1.6672 1.3925 1.3613 Frc consts -- 0.9507 0.8690 0.8622 IR Inten -- 0.0001 0.1853 187.5643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 -0.01 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.01 -0.02 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 6 1 -0.01 0.01 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 7 1 -0.01 -0.02 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 8 1 0.00 0.02 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 9 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 10 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.01 0.00 -0.12 12 1 0.01 -0.01 -0.07 0.02 -0.01 -0.49 -0.02 0.00 0.49 13 1 0.00 0.00 -0.05 0.01 0.00 -0.49 -0.02 0.00 0.49 14 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.01 0.01 0.07 0.02 0.01 0.49 0.02 0.00 0.48 16 1 0.00 0.00 0.05 0.01 0.00 0.49 0.02 0.00 0.49 22 23 24 A A A Frequencies -- 1098.9593 1163.5069 1194.4438 Red. masses -- 1.8782 1.4191 1.0638 Frc consts -- 1.3364 1.1319 0.8942 IR Inten -- 3.3481 16.1314 3.3886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 4 6 -0.09 -0.16 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 5 1 0.03 0.34 0.01 0.26 0.50 0.02 0.29 0.56 0.02 6 1 0.58 0.06 -0.01 -0.31 -0.05 0.00 -0.30 0.01 0.01 7 1 0.58 -0.06 0.01 0.31 -0.05 0.00 -0.30 -0.01 -0.01 8 1 0.03 -0.34 -0.01 -0.26 0.50 0.02 0.29 -0.56 -0.02 9 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 10 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 13 1 0.07 -0.01 0.00 0.23 -0.03 0.01 -0.04 0.00 0.00 14 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 16 1 0.07 0.01 0.00 -0.23 -0.03 0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.7474 1314.8898 1330.3064 Red. masses -- 1.3566 1.2500 1.1733 Frc consts -- 1.2846 1.2734 1.2234 IR Inten -- 0.0140 7.4099 33.0645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 4 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 5 1 0.00 0.04 0.00 -0.17 -0.33 -0.01 -0.06 -0.04 0.00 6 1 -0.67 0.04 0.01 -0.16 -0.02 0.00 -0.21 0.02 0.00 7 1 0.67 0.04 0.01 0.16 -0.02 0.00 -0.21 -0.02 0.00 8 1 0.00 0.04 0.00 0.17 -0.33 -0.01 -0.06 0.04 0.00 9 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 10 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 0.04 -0.08 0.00 0.14 -0.34 0.01 -0.18 0.46 -0.01 13 1 -0.14 0.02 -0.01 0.43 0.01 0.02 -0.44 -0.02 -0.02 14 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.01 -0.18 -0.46 0.01 16 1 0.14 0.02 -0.01 -0.43 0.01 0.02 -0.44 0.02 0.02 28 29 30 A A A Frequencies -- 1354.5159 1377.9884 1414.7111 Red. masses -- 1.5155 1.7699 6.0080 Frc consts -- 1.6382 1.9801 7.0846 IR Inten -- 2.0926 4.1285 23.2743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 -0.01 2 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.01 3 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 -0.01 4 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.01 5 1 -0.15 -0.32 -0.01 0.12 0.12 0.00 0.24 0.36 0.01 6 1 -0.20 -0.03 0.00 0.53 -0.03 -0.01 0.08 0.06 0.00 7 1 0.20 -0.03 0.00 0.53 0.03 0.01 0.08 -0.06 0.00 8 1 0.15 -0.32 -0.01 0.12 -0.12 0.00 0.24 -0.36 -0.01 9 6 0.07 0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.01 10 6 -0.07 0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 -0.01 11 6 0.04 -0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 12 1 -0.15 0.41 -0.01 -0.04 0.19 0.00 -0.06 0.12 0.00 13 1 -0.34 -0.04 -0.01 -0.34 -0.04 -0.01 0.23 0.02 0.01 14 6 -0.04 -0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 15 1 0.15 0.41 -0.01 -0.04 -0.19 0.00 -0.06 -0.12 0.00 16 1 0.34 -0.04 -0.01 -0.34 0.04 0.01 0.23 -0.02 -0.01 31 32 33 A A A Frequencies -- 1715.8066 1748.6196 1749.4593 Red. masses -- 10.1046 9.5566 9.6354 Frc consts -- 17.5269 17.2165 17.3751 IR Inten -- 0.3182 1.0635 1.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 -0.01 0.14 0.06 0.00 -0.24 -0.17 0.00 2 6 0.40 0.18 0.00 -0.14 -0.05 0.00 0.20 0.12 0.00 3 6 0.40 -0.18 0.00 0.22 -0.13 0.00 -0.08 0.01 0.00 4 6 -0.31 0.30 0.01 -0.27 0.18 0.00 0.07 -0.01 0.00 5 1 -0.22 -0.05 0.00 -0.01 -0.15 -0.01 -0.09 0.12 0.00 6 1 -0.04 0.17 0.01 0.04 -0.04 0.00 0.11 0.12 0.00 7 1 -0.04 -0.17 -0.01 0.09 -0.13 0.00 0.07 0.01 0.00 8 1 -0.22 0.05 0.00 -0.08 -0.16 -0.01 -0.04 0.12 0.00 9 6 -0.14 0.08 0.00 0.47 -0.33 0.02 0.11 -0.14 0.01 10 6 -0.14 -0.07 0.00 -0.05 0.03 0.00 0.47 0.35 -0.02 11 6 0.07 -0.06 0.00 -0.41 0.26 -0.02 -0.09 0.07 0.00 12 1 0.03 0.01 0.00 -0.24 -0.13 -0.01 -0.05 -0.02 0.00 13 1 0.01 -0.06 0.00 0.01 0.25 0.00 -0.04 0.06 0.00 14 6 0.07 0.06 0.00 0.04 0.02 0.00 -0.41 -0.26 0.02 15 1 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.24 0.13 0.01 16 1 0.01 0.06 0.00 -0.04 0.02 0.00 0.00 -0.25 0.00 34 35 36 A A A Frequencies -- 1766.1454 2727.0287 2727.1419 Red. masses -- 9.7994 1.0942 1.0956 Frc consts -- 18.0096 4.7943 4.8007 IR Inten -- 0.0309 38.3456 42.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 -0.13 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.34 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -0.19 -0.01 -0.03 0.01 0.00 0.02 -0.01 0.00 6 1 0.11 -0.15 -0.01 0.00 -0.07 0.00 0.00 0.08 0.00 7 1 -0.10 -0.15 -0.01 0.00 -0.10 0.00 0.00 -0.05 0.00 8 1 -0.04 -0.19 -0.01 0.03 0.02 0.00 0.01 0.00 0.00 9 6 -0.30 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.31 0.13 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.19 -0.12 0.01 -0.04 -0.06 0.00 -0.03 -0.04 0.00 12 1 0.10 0.04 0.00 0.57 0.21 0.02 0.39 0.14 0.02 13 1 -0.02 -0.12 0.00 -0.04 0.55 0.00 -0.03 0.37 0.00 14 6 -0.20 -0.13 0.01 0.03 -0.04 0.00 -0.04 0.06 0.00 15 1 -0.10 0.05 0.00 -0.38 0.14 0.02 0.58 -0.20 -0.02 16 1 0.02 -0.13 0.00 0.03 0.37 0.00 -0.04 -0.55 0.00 37 38 39 A A A Frequencies -- 2744.9968 2748.6241 2755.6071 Red. masses -- 1.0700 1.0693 1.0734 Frc consts -- 4.7503 4.7595 4.8021 IR Inten -- 95.8973 39.6885 99.5525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 4 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 5 1 0.40 -0.20 -0.01 0.32 -0.16 -0.01 0.49 -0.24 -0.01 6 1 0.01 0.54 0.02 0.01 0.60 0.02 -0.01 -0.44 -0.02 7 1 -0.01 0.54 0.02 0.01 -0.60 -0.02 0.01 -0.44 -0.02 8 1 -0.40 -0.20 -0.01 0.32 0.16 0.01 -0.49 -0.24 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 13 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 16 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4166 2782.0156 2788.9109 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8638 4.8081 4.8326 IR Inten -- 189.5306 238.0137 116.3992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.54 -0.27 -0.02 -0.03 0.02 0.00 -0.06 0.03 0.00 6 1 -0.01 -0.35 -0.01 0.00 0.02 0.00 0.00 0.07 0.00 7 1 -0.01 0.35 0.01 0.00 0.02 0.00 0.00 -0.06 0.00 8 1 0.54 0.27 0.02 0.03 0.02 0.00 -0.06 -0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 0.07 0.03 0.00 -0.44 -0.19 -0.02 0.42 0.18 0.02 13 1 0.00 -0.06 0.00 -0.01 0.53 0.00 0.01 -0.52 0.00 14 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 -0.02 0.43 -0.19 -0.02 16 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 561.07456 766.062861325.93302 X 1.00000 0.00001 0.00001 Y -0.00001 1.00000 0.00027 Z -0.00001 -0.00027 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15437 0.11306 0.06532 Rotational constants (GHZ): 3.21658 2.35587 1.36111 Zero-point vibrational energy 325819.7 (Joules/Mol) 77.87278 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.57 279.57 484.49 556.00 588.30 (Kelvin) 604.50 683.74 796.47 829.33 856.38 1018.08 1158.52 1176.80 1203.96 1288.79 1369.45 1372.57 1379.70 1415.42 1480.77 1491.73 1581.16 1674.02 1718.54 1824.00 1891.83 1914.01 1948.84 1982.62 2035.45 2468.66 2515.87 2517.08 2541.09 3923.58 3923.74 3949.43 3954.65 3964.70 3977.37 4002.70 4012.62 Zero-point correction= 0.124098 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132163 Thermal correction to Gibbs Free Energy= 0.091458 Sum of electronic and zero-point Energies= 0.211389 Sum of electronic and thermal Energies= 0.218510 Sum of electronic and thermal Enthalpies= 0.219454 Sum of electronic and thermal Free Energies= 0.178750 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.506 85.669 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.545 17.997 Vibration 1 0.593 1.987 7.614 Vibration 2 0.635 1.848 2.186 Vibration 3 0.717 1.602 1.228 Vibration 4 0.755 1.499 1.014 Vibration 5 0.773 1.451 0.931 Vibration 6 0.783 1.426 0.891 Vibration 7 0.832 1.305 0.723 Vibration 8 0.909 1.132 0.537 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.855303D-42 -42.067880 -96.864874 Total V=0 0.103085D+16 15.013197 34.569163 Vib (Bot) 0.758530D-55 -55.120027 -126.918553 Vib (Bot) 1 0.169630D+02 1.229502 2.831034 Vib (Bot) 2 0.102839D+01 0.012157 0.027991 Vib (Bot) 3 0.552555D+00 -0.257624 -0.593202 Vib (Bot) 4 0.465758D+00 -0.331840 -0.764089 Vib (Bot) 5 0.433053D+00 -0.363459 -0.836895 Vib (Bot) 6 0.417871D+00 -0.378958 -0.872583 Vib (Bot) 7 0.353368D+00 -0.451773 -1.040245 Vib (Bot) 8 0.282514D+00 -0.548960 -1.264027 Vib (Bot) 9 0.265312D+00 -0.576243 -1.326848 Vib (Bot) 10 0.252099D+00 -0.598429 -1.377934 Vib (V=0) 0.914218D+02 1.961050 4.515484 Vib (V=0) 1 0.174704D+02 1.242302 2.860505 Vib (V=0) 2 0.164349D+01 0.215768 0.496825 Vib (V=0) 3 0.124520D+01 0.095238 0.219293 Vib (V=0) 4 0.118332D+01 0.073103 0.168327 Vib (V=0) 5 0.116146D+01 0.065006 0.149682 Vib (V=0) 6 0.115163D+01 0.061311 0.141175 Vib (V=0) 7 0.111227D+01 0.046208 0.106399 Vib (V=0) 8 0.107429D+01 0.031123 0.071664 Vib (V=0) 9 0.106603D+01 0.027770 0.063942 Vib (V=0) 10 0.105996D+01 0.025289 0.058230 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270240D+06 5.431750 12.507066 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010120 -0.000014811 0.000008550 2 6 -0.000007063 -0.000003962 0.000022618 3 6 0.000011489 0.000014552 0.000001936 4 6 -0.000003849 0.000016251 0.000003338 5 1 -0.000000756 0.000008955 -0.000019144 6 1 -0.000008455 -0.000001475 -0.000005271 7 1 -0.000005646 -0.000006829 -0.000018961 8 1 0.000009403 -0.000002808 0.000014302 9 6 0.000060495 0.000033715 -0.000008399 10 6 -0.000218116 0.000048711 -0.000008249 11 6 -0.000081754 -0.000028224 -0.000030285 12 1 0.000002703 -0.000032963 0.000018197 13 1 0.000004917 -0.000011939 0.000025444 14 6 0.000252036 -0.000037310 -0.000002909 15 1 -0.000012462 0.000027775 -0.000004098 16 1 -0.000013062 -0.000009638 0.000002930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252036 RMS 0.000052945 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227041 RMS 0.000031353 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 --- 0.00008 0.00750 0.00976 0.01696 0.01842 Eigenvalues --- 0.02030 0.02120 0.02311 0.02338 0.02894 Eigenvalues --- 0.03046 0.04435 0.04446 0.08568 0.08593 Eigenvalues --- 0.10409 0.10599 0.10768 0.10933 0.11205 Eigenvalues --- 0.11218 0.14610 0.14730 0.15337 0.16539 Eigenvalues --- 0.18484 0.26234 0.26376 0.26901 0.26946 Eigenvalues --- 0.27526 0.27964 0.28031 0.28091 0.37860 Eigenvalues --- 0.38716 0.39886 0.42576 0.66331 0.71789 Eigenvalues --- 0.75051 0.76634 Angle between quadratic step and forces= 87.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02276585 RMS(Int)= 0.00011886 Iteration 2 RMS(Cart)= 0.00020570 RMS(Int)= 0.00002694 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 -0.00001 0.00000 -0.00001 0.00000 2.54500 R2 2.75571 0.00000 0.00000 -0.00012 -0.00009 2.75562 R3 2.05734 -0.00001 0.00000 -0.00002 -0.00002 2.05732 R4 2.05981 0.00000 0.00000 0.00005 0.00005 2.05985 R5 2.78441 0.00001 0.00000 -0.00005 -0.00006 2.78435 R6 2.54501 -0.00001 0.00000 -0.00002 -0.00001 2.54500 R7 2.05981 0.00000 0.00000 0.00004 0.00004 2.05985 R8 2.78440 -0.00001 0.00000 -0.00004 -0.00005 2.78435 R9 2.05733 -0.00001 0.00000 -0.00001 -0.00001 2.05732 R10 2.81098 -0.00002 0.00000 -0.00009 -0.00012 2.81086 R11 2.53900 -0.00010 0.00000 0.00000 0.00000 2.53901 R12 2.53855 0.00023 0.00000 0.00046 0.00046 2.53901 R13 2.04074 0.00000 0.00000 0.00008 0.00008 2.04082 R14 2.04005 -0.00001 0.00000 -0.00009 -0.00009 2.03996 R15 2.04075 0.00002 0.00000 0.00007 0.00007 2.04082 R16 2.04003 0.00000 0.00000 -0.00007 -0.00007 2.03996 A1 2.10619 0.00000 0.00000 0.00003 0.00001 2.10620 A2 2.12944 0.00000 0.00000 -0.00001 0.00000 2.12944 A3 2.04756 0.00000 0.00000 -0.00002 -0.00001 2.04755 A4 2.12084 -0.00001 0.00000 -0.00031 -0.00028 2.12056 A5 2.13177 0.00000 0.00000 0.00037 0.00031 2.13207 A6 2.03057 0.00001 0.00000 -0.00005 -0.00002 2.03055 A7 2.12083 0.00000 0.00000 -0.00030 -0.00027 2.12056 A8 2.13178 0.00000 0.00000 0.00037 0.00030 2.13208 A9 2.03057 0.00001 0.00000 -0.00005 -0.00002 2.03055 A10 2.10619 0.00000 0.00000 0.00003 0.00001 2.10620 A11 2.04755 0.00000 0.00000 -0.00002 -0.00001 2.04755 A12 2.12944 0.00000 0.00000 -0.00001 0.00000 2.12944 A13 2.04417 0.00002 0.00000 0.00053 0.00041 2.04458 A14 2.09679 -0.00002 0.00000 -0.00060 -0.00055 2.09624 A15 2.14221 0.00001 0.00000 0.00009 0.00015 2.14236 A16 2.04421 -0.00001 0.00000 0.00049 0.00038 2.04459 A17 2.09673 0.00000 0.00000 -0.00054 -0.00049 2.09624 A18 2.14223 0.00001 0.00000 0.00007 0.00012 2.14235 A19 2.15906 -0.00004 0.00000 -0.00039 -0.00039 2.15867 A20 2.15324 0.00002 0.00000 0.00017 0.00017 2.15342 A21 1.97088 0.00003 0.00000 0.00022 0.00022 1.97110 A22 2.15899 -0.00002 0.00000 -0.00032 -0.00032 2.15867 A23 2.15352 0.00000 0.00000 -0.00011 -0.00011 2.15342 A24 1.97067 0.00003 0.00000 0.00043 0.00043 1.97110 D1 3.14028 0.00000 0.00000 0.00073 0.00073 3.14101 D2 0.00367 0.00000 0.00000 -0.00161 -0.00161 0.00206 D3 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D4 -3.13690 -0.00001 0.00000 -0.00234 -0.00234 -3.13924 D5 0.02067 0.00001 0.00000 -0.00875 -0.00875 0.01193 D6 -3.12133 0.00000 0.00000 -0.00862 -0.00862 -3.12995 D7 -3.12190 0.00001 0.00000 -0.00805 -0.00805 -3.12995 D8 0.01929 0.00001 0.00000 -0.00793 -0.00793 0.01136 D9 -0.04989 0.00000 0.00000 0.02178 0.02178 -0.02811 D10 3.08609 0.00000 0.00000 0.02411 0.02411 3.11020 D11 3.09643 0.00000 0.00000 0.01956 0.01956 3.11599 D12 -0.05077 -0.00001 0.00000 0.02189 0.02189 -0.02888 D13 3.14155 -0.00001 0.00000 -0.00054 -0.00054 3.14101 D14 0.00038 -0.00001 0.00000 -0.00067 -0.00067 -0.00029 D15 0.00460 -0.00001 0.00000 -0.00254 -0.00254 0.00206 D16 -3.13657 0.00000 0.00000 -0.00267 -0.00267 -3.13924 D17 -0.05079 0.00000 0.00000 0.02267 0.02267 -0.02812 D18 3.08450 0.00001 0.00000 0.02569 0.02570 3.11020 D19 3.09521 0.00001 0.00000 0.02077 0.02077 3.11598 D20 -0.05268 0.00001 0.00000 0.02379 0.02379 -0.02888 D21 0.07085 0.00000 0.00000 -0.03115 -0.03115 0.03969 D22 -3.06498 0.00000 0.00000 -0.03355 -0.03355 -3.09853 D23 -3.06427 -0.00001 0.00000 -0.03426 -0.03426 -3.09853 D24 0.08309 0.00000 0.00000 -0.03666 -0.03666 0.04643 D25 -3.13257 -0.00002 0.00000 -0.00421 -0.00421 -3.13678 D26 0.00629 0.00002 0.00000 -0.00257 -0.00257 0.00372 D27 0.00236 -0.00001 0.00000 -0.00101 -0.00101 0.00134 D28 3.14122 0.00002 0.00000 0.00063 0.00063 -3.14134 D29 -3.13289 0.00000 0.00000 -0.00390 -0.00390 -3.13678 D30 0.00668 0.00000 0.00000 -0.00296 -0.00296 0.00372 D31 0.00277 -0.00001 0.00000 -0.00143 -0.00143 0.00135 D32 -3.14084 0.00000 0.00000 -0.00049 -0.00049 -3.14134 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.079521 0.001800 NO RMS Displacement 0.022765 0.001200 NO Predicted change in Energy=-4.998120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8|ZH3615|17-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-10.1659688286,1.1848683115,0.0518153154|C,-8.82 46084275,1.18144013,-0.0685884579|C,-10.2599020359,3.6210907914,0.0378 552431|C,-10.9037060867,2.4409575917,0.1188842647|H,-10.7430143631,0.2 631532168,0.1039358622|H,-8.2594198601,0.2507659072,-0.1187287349|H,-1 0.7976265503,4.5679849122,0.0863912802|H,-11.9844157046,2.3800098761,0 .2355296165|C,-8.7981481349,3.7069600471,-0.1262524445|C,-8.0402196159 ,2.4270527337,-0.1335611776|C,-8.2044579282,4.9038342722,-0.2685212696 |H,-7.140462339,5.0330886284,-0.4004846289|H,-8.7443625248,5.838668547 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MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 18:03:04 2017.