Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9116. 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-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.7693 -0.62613 0.06449 C -0.37414 -0.62613 0.06449 C 0.3234 0.58162 0.06449 C -0.37426 1.79013 0.06329 C -1.76908 1.79005 0.06281 C -2.46668 0.58184 0.06381 H -2.31906 -1.57845 0.06494 H 0.17537 -1.57864 0.06581 H -2.3192 2.74233 0.06186 H -3.56629 0.58203 0.06363 C 0.08038 2.57932 1.3051 H -0.09489 2.18196 2.28299 C 1.23247 0.58215 1.30755 H 1.30082 1.45845 1.91772 H 0.51208 3.41033 1.20678 H 1.72836 -0.18604 1.53248 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(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,13) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,11) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,15) 0.9416 estimate D2E/DX2 ! ! R15 R(13,14) 1.07 estimate D2E/DX2 ! ! R16 R(13,16) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,13) 107.1891 estimate D2E/DX2 ! ! A9 A(4,3,13) 107.1891 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,11) 107.1891 estimate D2E/DX2 ! ! A12 A(5,4,11) 107.1891 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(4,11,12) 119.8865 estimate D2E/DX2 ! ! A20 A(4,11,15) 120.2269 estimate D2E/DX2 ! ! A21 A(12,11,15) 119.8865 estimate D2E/DX2 ! ! A22 A(3,13,14) 119.8865 estimate D2E/DX2 ! ! A23 A(3,13,16) 120.2269 estimate D2E/DX2 ! ! A24 A(14,13,16) 119.8865 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 122.3369 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,13) -57.584 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 122.4278 estimate D2E/DX2 ! ! D15 D(13,3,4,5) -122.3596 estimate D2E/DX2 ! ! D16 D(13,3,4,11) 0.0341 estimate D2E/DX2 ! ! D17 D(2,3,13,14) -135.8076 estimate D2E/DX2 ! ! D18 D(2,3,13,16) 44.1924 estimate D2E/DX2 ! ! D19 D(4,3,13,14) -5.7586 estimate D2E/DX2 ! ! D20 D(4,3,13,16) 174.2414 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -122.3806 estimate D2E/DX2 ! ! D24 D(11,4,5,9) 57.6068 estimate D2E/DX2 ! ! D25 D(3,4,11,12) -62.0855 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 117.9145 estimate D2E/DX2 ! ! D27 D(5,4,11,12) 67.9634 estimate D2E/DX2 ! ! D28 D(5,4,11,15) -112.0366 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0007 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 -1.769300 -0.626131 0.064491 2 6 0 -0.374140 -0.626131 0.064491 3 6 0 0.323398 0.581620 0.064491 4 6 0 -0.374256 1.790129 0.063292 5 6 0 -1.769081 1.790051 0.062813 6 6 0 -2.466682 0.581845 0.063809 7 1 0 -2.319059 -1.578448 0.064941 8 1 0 0.175368 -1.578644 0.065806 9 1 0 -2.319203 2.742332 0.061860 10 1 0 -3.566286 0.582028 0.063629 11 6 0 0.080384 2.579320 1.305096 12 1 0 -0.094893 2.181957 2.282992 13 6 0 1.232469 0.582146 1.307546 14 1 0 1.300815 1.458454 1.917720 15 1 0 0.512078 3.410334 1.206777 16 1 0 1.728364 -0.186037 1.532476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 3.903249 3.467076 2.364099 1.540000 2.363628 12 H 3.951044 3.589580 2.767272 2.271265 2.808148 13 C 3.466373 2.363539 1.540000 2.364099 3.466656 14 H 4.147959 3.253526 2.271265 2.520869 3.602069 15 H 4.775202 4.287569 3.056475 2.172144 3.022856 16 H 3.818681 2.601767 2.172144 3.238017 4.277495 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 2.165516 4.320781 4.989362 0.000000 10 H 1.099604 2.494641 4.320704 2.494420 0.000000 11 C 3.466735 4.958059 4.339762 2.707440 4.339196 12 H 3.620845 4.899726 4.373908 3.192963 4.419946 13 C 3.902641 4.338847 2.707101 4.339645 4.957357 14 H 4.289460 5.075338 3.730977 4.265805 5.281520 15 H 4.263771 5.848682 5.128849 3.126214 5.093050 16 H 4.510548 4.524832 2.549956 5.207770 5.548042 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.305648 2.296253 0.000000 14 H 1.766664 1.613964 1.070000 0.000000 15 H 0.941600 1.742287 2.920234 2.222022 0.000000 16 H 3.227188 3.081385 0.941600 1.742287 3.810423 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 1.758986 0.663410 0.237972 2 6 0 0.641870 1.382454 -0.188053 3 6 0 -0.503916 0.707051 -0.607850 4 6 0 -0.532508 -0.688074 -0.602864 5 6 0 0.584546 -1.406883 -0.177376 6 6 0 1.730255 -0.731112 0.243451 7 1 0 2.662084 1.196103 0.569328 8 1 0 0.664567 2.481869 -0.191526 9 1 0 0.562327 -2.506412 -0.173338 10 1 0 2.610691 -1.297990 0.579026 11 6 0 -1.714794 -1.115875 0.286397 12 1 0 -1.723403 -0.854588 1.323969 13 6 0 -1.667024 1.189266 0.278857 14 1 0 -2.361350 0.480538 0.679501 15 1 0 -2.430128 -1.606587 -0.079813 16 1 0 -1.769271 2.105645 0.469657 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5672082 2.4574369 1.6025549 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 191.0193314516 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. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.320944530903 A.U. after 26 cycles NFock= 25 Conv=0.97D-08 -V/T= 1.0129 ********************************************************************** 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 -- -1.12677 -1.01561 -0.97093 -0.87913 -0.85350 Alpha occ. eigenvalues -- -0.77466 -0.72654 -0.62928 -0.59815 -0.56288 Alpha occ. eigenvalues -- -0.56031 -0.53367 -0.51188 -0.49583 -0.46193 Alpha occ. eigenvalues -- -0.43975 -0.43121 -0.37105 -0.34698 -0.27312 Alpha virt. eigenvalues -- -0.05869 -0.00017 0.00773 0.07690 0.12594 Alpha virt. eigenvalues -- 0.15269 0.17180 0.17535 0.18222 0.18918 Alpha virt. eigenvalues -- 0.19097 0.20367 0.20551 0.21204 0.21948 Alpha virt. eigenvalues -- 0.22295 0.22623 0.22973 0.24983 0.26552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126800 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.182269 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.041461 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.112222 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.196990 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852629 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843113 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847815 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846641 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.239715 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848454 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.366235 0.000000 0.000000 0.000000 14 H 0.000000 0.826734 0.000000 0.000000 15 H 0.000000 0.000000 0.872105 0.000000 16 H 0.000000 0.000000 0.000000 0.859652 Mulliken charges: 1 1 C -0.126800 2 C -0.182269 3 C 0.062835 4 C -0.041461 5 C -0.112222 6 C -0.196990 7 H 0.147371 8 H 0.156887 9 H 0.152185 10 H 0.153359 11 C -0.239715 12 H 0.151546 13 C -0.366235 14 H 0.173266 15 H 0.127895 16 H 0.140348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020571 2 C -0.025381 3 C 0.062835 4 C -0.041461 5 C 0.039963 6 C -0.043631 11 C 0.039726 13 C -0.052622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0435 Y= -0.3275 Z= 1.5982 Tot= 1.6320 N-N= 1.910193314516D+02 E-N=-3.314493851782D+02 KE=-2.482097498968D+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 0.030430772 -0.027039209 -0.007055594 2 6 -0.033677138 -0.049776633 -0.033461710 3 6 0.057389837 0.003001707 0.122494943 4 6 0.010719106 0.030951594 0.078755801 5 6 -0.048571863 0.002197605 -0.033961203 6 6 -0.010482836 0.037043036 -0.008059078 7 1 0.003093323 0.004648970 0.002628679 8 1 -0.002592876 0.003972416 0.002407823 9 1 0.002245131 -0.003666090 0.002361098 10 1 0.005964632 0.000503599 0.002797310 11 6 -0.049037883 -0.050878182 -0.044253743 12 1 -0.005425957 -0.001733770 0.003478545 13 6 -0.044738539 0.038659725 -0.108840318 14 1 0.030584999 0.003036413 0.001095933 15 1 0.026709410 0.069021000 -0.006336450 16 1 0.027389882 -0.059942181 0.025947964 ------------------------------------------------------------------- Cartesian Forces: Max 0.122494943 RMS 0.038470352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079002128 RMS 0.026367997 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 0.00237 0.00237 0.02152 Eigenvalues --- 0.02154 0.02155 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.04273 0.04647 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17162 0.18538 0.20003 0.21138 Eigenvalues --- 0.22000 0.28519 0.28519 0.33709 0.33720 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.41261 Eigenvalues --- 0.41908 0.46412 0.46453 0.46466 0.46497 Eigenvalues --- 0.59627 0.59627 RFO step: Lambda=-1.45585327D-01 EMin= 2.36824109D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.18135724 RMS(Int)= 0.01017913 Iteration 2 RMS(Cart)= 0.01280117 RMS(Int)= 0.00215285 Iteration 3 RMS(Cart)= 0.00006089 RMS(Int)= 0.00215197 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00215197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01819 0.00000 -0.02096 -0.02135 2.61512 R2 2.63584 0.02720 0.00000 0.03066 0.02886 2.66470 R3 2.07796 -0.00557 0.00000 -0.00807 -0.00807 2.06989 R4 2.63562 0.04856 0.00000 0.05600 0.05740 2.69303 R5 2.07805 -0.00473 0.00000 -0.00686 -0.00686 2.07119 R6 2.63697 0.07900 0.00000 0.09113 0.09293 2.72990 R7 2.91018 -0.05822 0.00000 -0.09449 -0.09449 2.81568 R8 2.63584 0.03553 0.00000 0.04079 0.04113 2.67697 R9 2.91018 -0.03777 0.00000 -0.06131 -0.06131 2.84887 R10 2.63643 -0.01839 0.00000 -0.02147 -0.02292 2.61351 R11 2.07825 -0.00430 0.00000 -0.00623 -0.00623 2.07202 R12 2.07795 -0.00597 0.00000 -0.00864 -0.00864 2.06931 R13 2.02201 0.00471 0.00000 0.00636 0.00636 2.02837 R14 1.77937 0.07382 0.00000 0.06958 0.06958 1.84894 R15 2.02201 0.00507 0.00000 0.00684 0.00684 2.02885 R16 1.77937 0.06953 0.00000 0.06553 0.06553 1.84489 A1 2.09437 0.01040 0.00000 0.01356 0.01308 2.10745 A2 2.09435 -0.00557 0.00000 -0.00763 -0.00759 2.08676 A3 2.09447 -0.00483 0.00000 -0.00594 -0.00589 2.08858 A4 2.09455 0.01019 0.00000 0.01465 0.01753 2.11207 A5 2.09406 -0.00534 0.00000 -0.00790 -0.00936 2.08470 A6 2.09458 -0.00485 0.00000 -0.00674 -0.00822 2.08636 A7 2.09429 -0.02797 0.00000 -0.03970 -0.04418 2.05011 A8 1.87080 0.00282 0.00000 0.03635 0.03084 1.90164 A9 1.87080 0.06431 0.00000 0.16097 0.15816 2.02896 A10 2.09429 -0.00376 0.00000 0.00282 0.00397 2.09826 A11 1.87080 0.05196 0.00000 0.12672 0.12542 1.99623 A12 1.87080 -0.02272 0.00000 -0.02843 -0.03286 1.83794 A13 2.09448 0.00414 0.00000 0.00208 0.00273 2.09721 A14 2.09459 -0.00219 0.00000 -0.00130 -0.00164 2.09295 A15 2.09411 -0.00195 0.00000 -0.00077 -0.00112 2.09299 A16 2.09440 0.00698 0.00000 0.00653 0.00502 2.09942 A17 2.09453 -0.00297 0.00000 -0.00208 -0.00140 2.09314 A18 2.09426 -0.00401 0.00000 -0.00446 -0.00379 2.09047 A19 2.09241 -0.00384 0.00000 -0.00878 -0.00909 2.08333 A20 2.09836 0.00293 0.00000 0.00670 0.00639 2.10475 A21 2.09241 0.00091 0.00000 0.00207 0.00176 2.09417 A22 2.09241 0.02409 0.00000 0.05511 0.05477 2.14718 A23 2.09836 -0.00989 0.00000 -0.02263 -0.02297 2.07538 A24 2.09241 -0.01420 0.00000 -0.03248 -0.03283 2.05959 D1 0.00056 0.01638 0.00000 0.04946 0.04887 0.04944 D2 3.14078 0.01866 0.00000 0.06146 0.06094 -3.08147 D3 -3.14112 0.00651 0.00000 0.01907 0.01886 -3.12226 D4 -0.00091 0.00879 0.00000 0.03107 0.03093 0.03002 D5 0.00026 -0.00070 0.00000 -0.00563 -0.00570 -0.00544 D6 3.14140 -0.00849 0.00000 -0.02484 -0.02443 3.11697 D7 -3.14124 0.00917 0.00000 0.02476 0.02435 -3.11689 D8 -0.00010 0.00138 0.00000 0.00556 0.00562 0.00552 D9 -0.00099 -0.01680 0.00000 -0.04419 -0.04186 -0.04286 D10 2.13518 0.05313 0.00000 0.17883 0.17599 2.31117 D11 -3.14120 -0.01908 0.00000 -0.05620 -0.05394 3.08804 D12 -1.00503 0.05085 0.00000 0.16682 0.16391 -0.84112 D13 0.00060 0.00158 0.00000 -0.00485 -0.00631 -0.00572 D14 2.13677 0.01347 0.00000 0.06983 0.07098 2.20775 D15 -2.13558 -0.03838 0.00000 -0.16711 -0.16778 -2.30335 D16 0.00059 -0.02649 0.00000 -0.09243 -0.09048 -0.08989 D17 -2.37029 -0.02573 0.00000 -0.13910 -0.14561 -2.51590 D18 0.77130 -0.01518 0.00000 -0.08923 -0.09576 0.67554 D19 -0.10051 -0.01582 0.00000 -0.05726 -0.05073 -0.15123 D20 3.04109 -0.00527 0.00000 -0.00739 -0.00088 3.04021 D21 0.00023 0.01407 0.00000 0.04864 0.04832 0.04855 D22 -3.14158 0.01274 0.00000 0.04057 0.04011 -3.10147 D23 -2.13594 -0.03423 0.00000 -0.10169 -0.09998 -2.23592 D24 1.00543 -0.03556 0.00000 -0.10976 -0.10819 0.89724 D25 -1.08360 -0.01098 0.00000 -0.05139 -0.05306 -1.13665 D26 2.05800 -0.00111 0.00000 -0.00477 -0.00645 2.05155 D27 1.18619 0.00378 0.00000 0.01738 0.01907 1.20525 D28 -1.95541 0.01365 0.00000 0.06401 0.06568 -1.88973 D29 -0.00066 -0.01452 0.00000 -0.04341 -0.04274 -0.04340 D30 3.14138 -0.00674 0.00000 -0.02421 -0.02404 3.11735 D31 3.14116 -0.01319 0.00000 -0.03534 -0.03453 3.10663 D32 0.00001 -0.00540 0.00000 -0.01614 -0.01583 -0.01582 Item Value Threshold Converged? Maximum Force 0.079002 0.000450 NO RMS Force 0.026368 0.000300 NO Maximum Displacement 0.714796 0.001800 NO RMS Displacement 0.177513 0.001200 NO Predicted change in Energy=-8.578754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771828 -0.625965 0.076102 2 6 0 -0.388932 -0.645826 0.123878 3 6 0 0.360462 0.563718 0.203168 4 6 0 -0.375618 1.806440 0.176653 5 6 0 -1.788011 1.796410 0.068159 6 6 0 -2.474636 0.596110 0.044873 7 1 0 -2.324722 -1.570574 0.033762 8 1 0 0.137598 -1.606505 0.090144 9 1 0 -2.338787 2.742747 0.010473 10 1 0 -3.567965 0.596164 -0.016185 11 6 0 -0.071280 2.734465 1.325073 12 1 0 -0.330017 2.438418 2.323836 13 6 0 1.386304 0.428125 1.275245 14 1 0 1.679069 1.242024 1.911260 15 1 0 0.322259 3.615390 1.162591 16 1 0 1.846077 -0.426316 1.383195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383863 0.000000 3 C 2.445026 1.425088 0.000000 4 C 2.806439 2.452870 1.444602 0.000000 5 C 2.422441 2.815145 2.480664 1.416589 0.000000 6 C 1.410100 2.428746 2.839698 2.426549 1.383009 7 H 1.095341 2.147222 3.434256 3.901749 3.409666 8 H 2.146524 1.096027 2.184562 3.452400 3.910024 9 H 3.416719 3.911166 3.474369 2.181357 1.096465 10 H 2.174448 3.415905 3.934680 3.419508 2.148474 11 C 3.967906 3.601408 2.481374 1.507555 2.325284 12 H 4.064673 3.788912 2.913502 2.238721 2.761521 13 C 3.538764 2.372864 1.489996 2.492193 3.661357 14 H 4.331960 3.321949 2.261947 2.747575 3.965477 15 H 4.853324 4.443274 3.199165 2.175180 2.993278 16 H 3.851960 2.574749 2.140020 3.372962 4.458299 6 7 8 9 10 6 C 0.000000 7 H 2.171893 0.000000 8 H 3.417211 2.463228 0.000000 9 H 2.151206 4.313407 5.005479 0.000000 10 H 1.095033 2.498580 4.312106 2.473744 0.000000 11 C 3.462310 5.027807 4.518042 2.621036 4.312553 12 H 3.631412 5.029443 4.644292 3.078867 4.399307 13 C 4.055723 4.394063 2.665230 4.564365 5.122579 14 H 4.599333 5.240806 3.715739 4.691303 5.627037 15 H 4.264735 5.930850 5.334082 3.028209 5.063505 16 H 4.637351 4.530548 2.446166 5.425903 5.684680 11 12 13 14 15 11 C 0.000000 12 H 1.073366 0.000000 13 C 2.728779 2.843691 0.000000 14 H 2.373756 2.374449 1.073619 0.000000 15 H 0.978419 1.777419 3.362074 2.834485 0.000000 16 H 3.697320 3.718454 0.976276 1.757869 4.325053 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 1.728391 0.753572 0.226787 2 6 0 0.576590 1.425691 -0.142928 3 6 0 -0.603575 0.714725 -0.507089 4 6 0 -0.532694 -0.727996 -0.527239 5 6 0 0.677869 -1.387048 -0.200263 6 6 0 1.782489 -0.655148 0.195783 7 1 0 2.616456 1.323907 0.519754 8 1 0 0.575878 2.521489 -0.165322 9 1 0 0.736871 -2.480620 -0.253687 10 1 0 2.708134 -1.172475 0.469006 11 6 0 -1.594066 -1.414610 0.294207 12 1 0 -1.598419 -1.288358 1.360113 13 6 0 -1.766726 1.307434 0.211149 14 1 0 -2.589357 0.721910 0.575974 15 1 0 -2.250761 -2.001938 -0.131353 16 1 0 -1.808471 2.276375 0.323070 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2334485 2.4685382 1.5050896 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 188.5067130104 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999607 -0.003140 -0.003171 -0.027685 Ang= -3.21 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) = 0.257048264431 A.U. after 19 cycles NFock= 18 Conv=0.48D-08 -V/T= 1.0104 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 0.030590969 -0.021307835 -0.004615511 2 6 -0.028871143 -0.028160055 -0.031830166 3 6 0.043100218 0.004548428 0.116907506 4 6 0.016399866 0.016435256 0.082794744 5 6 -0.029395858 -0.001557949 -0.039275785 6 6 -0.005035641 0.031673374 -0.006132657 7 1 0.000726221 0.003215724 0.002542484 8 1 -0.000741128 0.003308820 0.002668926 9 1 0.002369378 -0.001498679 0.002055932 10 1 0.003553278 -0.000644147 0.003333326 11 6 -0.017866332 -0.059924587 -0.042635749 12 1 0.018389688 -0.009908355 0.000199672 13 6 -0.066205346 0.056181598 -0.082885777 14 1 0.004909790 0.003384517 -0.007469255 15 1 0.005219674 0.050647881 -0.007547507 16 1 0.022856366 -0.046393992 0.011889814 ------------------------------------------------------------------- Cartesian Forces: Max 0.116907506 RMS 0.034359900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084120624 RMS 0.017580457 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= -6.39D-02 DEPred=-8.58D-02 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 5.0454D-01 1.5600D+00 Trust test= 7.45D-01 RLast= 5.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.25633378 RMS(Int)= 0.03893131 Iteration 2 RMS(Cart)= 0.07087869 RMS(Int)= 0.01370265 Iteration 3 RMS(Cart)= 0.00553243 RMS(Int)= 0.01336008 Iteration 4 RMS(Cart)= 0.00009017 RMS(Int)= 0.01336001 Iteration 5 RMS(Cart)= 0.00000203 RMS(Int)= 0.01336001 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.01336001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61512 -0.02016 -0.04270 0.00000 -0.04563 2.56949 R2 2.66470 0.02245 0.05771 0.00000 0.04742 2.71212 R3 2.06989 -0.00324 -0.01614 0.00000 -0.01614 2.05376 R4 2.69303 0.02657 0.11480 0.00000 0.12170 2.81472 R5 2.07119 -0.00334 -0.01371 0.00000 -0.01371 2.05748 R6 2.72990 0.00263 0.18585 0.00000 0.19602 2.92592 R7 2.81568 -0.08412 -0.18899 0.00000 -0.18899 2.62670 R8 2.67697 0.02036 0.08226 0.00000 0.08453 2.76150 R9 2.84887 -0.04873 -0.12262 0.00000 -0.12262 2.72624 R10 2.61351 -0.01467 -0.04584 0.00000 -0.05363 2.55987 R11 2.07202 -0.00259 -0.01246 0.00000 -0.01246 2.05956 R12 2.06931 -0.00373 -0.01728 0.00000 -0.01728 2.05204 R13 2.02837 -0.00151 0.01272 0.00000 0.01272 2.04109 R14 1.84894 0.04895 0.13916 0.00000 0.13916 1.98810 R15 2.02885 -0.00052 0.01368 0.00000 0.01368 2.04252 R16 1.84489 0.05268 0.13106 0.00000 0.13106 1.97595 A1 2.10745 0.00221 0.02617 0.00000 0.02333 2.13078 A2 2.08676 -0.00011 -0.01517 0.00000 -0.01496 2.07180 A3 2.08858 -0.00211 -0.01177 0.00000 -0.01108 2.07751 A4 2.11207 -0.00033 0.03505 0.00000 0.04934 2.16141 A5 2.08470 0.00123 -0.01872 0.00000 -0.02584 2.05886 A6 2.08636 -0.00089 -0.01643 0.00000 -0.02393 2.06243 A7 2.05011 -0.00260 -0.08836 0.00000 -0.10712 1.94299 A8 1.90164 0.02369 0.06168 0.00000 0.01535 1.91699 A9 2.02896 -0.00458 0.31631 0.00000 0.29490 2.32386 A10 2.09826 -0.00135 0.00794 0.00000 0.01120 2.10946 A11 1.99623 -0.00849 0.25084 0.00000 0.24353 2.23976 A12 1.83794 0.02528 -0.06572 0.00000 -0.09399 1.74395 A13 2.09721 -0.00092 0.00546 0.00000 0.00895 2.10616 A14 2.09295 -0.00102 -0.00328 0.00000 -0.00496 2.08799 A15 2.09299 0.00193 -0.00224 0.00000 -0.00423 2.08876 A16 2.09942 0.00275 0.01005 0.00000 0.00195 2.10137 A17 2.09314 -0.00208 -0.00279 0.00000 0.00106 2.09420 A18 2.09047 -0.00067 -0.00757 0.00000 -0.00399 2.08647 A19 2.08333 -0.00336 -0.01818 0.00000 -0.02006 2.06326 A20 2.10475 0.00348 0.01278 0.00000 0.01089 2.11564 A21 2.09417 0.00011 0.00352 0.00000 0.00162 2.09579 A22 2.14718 -0.00544 0.10954 0.00000 0.10775 2.25493 A23 2.07538 0.00586 -0.04595 0.00000 -0.04775 2.02764 A24 2.05959 -0.00056 -0.06566 0.00000 -0.06747 1.99212 D1 0.04944 0.00321 0.09775 0.00000 0.09078 0.14022 D2 -3.08147 0.00328 0.12188 0.00000 0.11427 -2.96720 D3 -3.12226 0.00259 0.03772 0.00000 0.03545 -3.08682 D4 0.03002 0.00266 0.06185 0.00000 0.05893 0.08895 D5 -0.00544 -0.00023 -0.01140 0.00000 -0.01197 -0.01742 D6 3.11697 -0.00014 -0.04886 0.00000 -0.04438 3.07260 D7 -3.11689 0.00036 0.04869 0.00000 0.04360 -3.07330 D8 0.00552 0.00044 0.01124 0.00000 0.01119 0.01672 D9 -0.04286 -0.00270 -0.08373 0.00000 -0.06569 -0.10855 D10 2.31117 0.01327 0.35198 0.00000 0.32241 2.63358 D11 3.08804 -0.00275 -0.10788 0.00000 -0.08924 2.99880 D12 -0.84112 0.01321 0.32782 0.00000 0.29887 -0.54225 D13 -0.00572 -0.00055 -0.01262 0.00000 -0.02346 -0.02917 D14 2.20775 0.02775 0.14197 0.00000 0.14975 2.35750 D15 -2.30335 -0.03012 -0.33555 0.00000 -0.34216 -2.64551 D16 -0.08989 -0.00182 -0.18097 0.00000 -0.16895 -0.25884 D17 -2.51590 -0.01610 -0.29123 0.00000 -0.32488 -2.84079 D18 0.67554 -0.01259 -0.19153 0.00000 -0.22539 0.45015 D19 -0.15123 0.00042 -0.10145 0.00000 -0.06759 -0.21882 D20 3.04021 0.00393 -0.00175 0.00000 0.03190 3.07211 D21 0.04855 0.00334 0.09665 0.00000 0.09430 0.14285 D22 -3.10147 0.00226 0.08023 0.00000 0.07717 -3.02430 D23 -2.23592 -0.00870 -0.19996 0.00000 -0.18559 -2.42152 D24 0.89724 -0.00977 -0.21638 0.00000 -0.20273 0.69451 D25 -1.13665 0.01141 -0.10612 0.00000 -0.11376 -1.25042 D26 2.05155 0.00564 -0.01290 0.00000 -0.02078 2.03077 D27 1.20525 0.02529 0.03813 0.00000 0.04601 1.25126 D28 -1.88973 0.01951 0.13135 0.00000 0.13900 -1.75073 D29 -0.04340 -0.00315 -0.08548 0.00000 -0.07833 -0.12173 D30 3.11735 -0.00321 -0.04808 0.00000 -0.04613 3.07122 D31 3.10663 -0.00206 -0.06906 0.00000 -0.06119 3.04544 D32 -0.01582 -0.00213 -0.03166 0.00000 -0.02898 -0.04480 Item Value Threshold Converged? Maximum Force 0.084121 0.000450 NO RMS Force 0.017580 0.000300 NO Maximum Displacement 1.132237 0.001800 NO RMS Displacement 0.305925 0.001200 NO Predicted change in Energy=-4.139757D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737925 -0.607972 0.109836 2 6 0 -0.386206 -0.653780 0.249768 3 6 0 0.462133 0.543280 0.506557 4 6 0 -0.369112 1.847746 0.437792 5 6 0 -1.793884 1.812611 0.114912 6 6 0 -2.454532 0.632997 0.030829 7 1 0 -2.280696 -1.539920 -0.024365 8 1 0 0.106373 -1.618156 0.136772 9 1 0 -2.335333 2.746301 -0.036350 10 1 0 -3.526070 0.630732 -0.145131 11 6 0 -0.346819 2.971586 1.342099 12 1 0 -0.778098 2.845365 2.324281 13 6 0 1.594059 0.174099 1.223854 14 1 0 2.278223 0.793318 1.786649 15 1 0 -0.038318 3.924476 1.020151 16 1 0 1.906178 -0.817858 1.114573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359714 0.000000 3 C 2.514563 1.489487 0.000000 4 C 2.830505 2.508641 1.548331 0.000000 5 C 2.421236 2.843032 2.618053 1.461323 0.000000 6 C 1.435191 2.445752 2.956570 2.447491 1.354627 7 H 1.086801 2.109381 3.484927 3.917146 3.390553 8 H 2.103006 1.088772 2.221511 3.511293 3.921941 9 H 3.410193 3.929569 3.601925 2.213196 1.089873 10 H 2.190173 3.415356 4.042042 3.433265 2.113037 11 C 4.033223 3.786557 2.692434 1.442665 2.223333 12 H 4.213142 4.086709 3.184633 2.172867 2.641915 13 C 3.599276 2.357048 1.389988 2.696855 3.923345 14 H 4.572173 3.399306 2.235920 3.152715 4.518376 15 H 4.925488 4.655636 3.456403 2.182057 2.891617 16 H 3.785900 2.455573 2.075488 3.569373 4.648565 6 7 8 9 10 6 C 0.000000 7 H 2.180558 0.000000 8 H 3.411327 2.393781 0.000000 9 H 2.117729 4.286587 5.004037 0.000000 10 H 1.085891 2.505448 4.281543 2.430087 0.000000 11 C 3.410408 5.095173 4.766962 2.430034 4.218896 12 H 3.600684 5.196601 5.048812 2.829730 4.307428 13 C 4.245585 4.416972 2.570435 4.862557 5.319620 14 H 5.050503 5.432082 3.640636 5.331263 6.119479 15 H 4.201272 5.998242 5.614452 2.789367 4.936704 16 H 4.721788 4.398690 2.199061 5.658469 5.761475 11 12 13 14 15 11 C 0.000000 12 H 1.080099 0.000000 13 C 3.406894 3.738145 0.000000 14 H 3.439959 3.720354 1.080857 0.000000 15 H 1.052057 1.847298 4.095300 3.969639 0.000000 16 H 4.414482 4.699780 1.045629 1.784935 5.126375 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 1.077396 1.529948 0.193784 2 6 0 -0.257400 1.521349 -0.065191 3 6 0 -1.049558 0.281281 -0.296036 4 6 0 -0.136000 -0.967347 -0.356622 5 6 0 1.314614 -0.841607 -0.232638 6 6 0 1.879501 0.343402 0.101534 7 1 0 1.562926 2.480056 0.400404 8 1 0 -0.769515 2.479398 -0.138024 9 1 0 1.946495 -1.716011 -0.387449 10 1 0 2.953234 0.400974 0.252999 11 6 0 -0.329429 -2.249053 0.276701 12 1 0 -0.207418 -2.312921 1.347984 13 6 0 -2.363919 0.478633 0.110868 14 1 0 -3.130790 -0.253151 0.322178 15 1 0 -0.459349 -3.124356 -0.292325 16 1 0 -2.706804 1.466382 0.099838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7829937 2.5235599 1.3762101 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 185.6699898686 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962558 -0.004218 -0.009965 -0.270861 Ang= -31.46 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) = 0.225226574352 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 1.0092 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 0.016385251 -0.007367381 -0.003499185 2 6 -0.007387088 0.007718454 -0.020863635 3 6 -0.027333490 0.006050947 0.056595649 4 6 0.013520055 -0.017665173 0.049468082 5 6 0.011050158 0.001208217 -0.039905565 6 6 -0.001832661 0.006656019 -0.002213830 7 1 -0.004260156 -0.000272275 0.001344808 8 1 0.003483513 0.000506349 0.004574693 9 1 0.001806534 0.003214646 0.000883699 10 1 -0.001898060 -0.003250983 0.003035038 11 6 0.010620822 -0.036933301 -0.017472125 12 1 0.031019649 -0.002796787 0.010235639 13 6 -0.032278286 0.045623204 -0.035154763 14 1 -0.006433473 0.003198450 -0.005236695 15 1 -0.016589316 0.012736469 -0.006854915 16 1 0.010126548 -0.018626857 0.005063106 ------------------------------------------------------------------- Cartesian Forces: Max 0.056595649 RMS 0.019325957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061362070 RMS 0.016081102 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 --- 0.00228 0.00253 0.00307 0.00318 0.02131 Eigenvalues --- 0.02149 0.02156 0.02159 0.02162 0.02166 Eigenvalues --- 0.02189 0.02358 0.02900 0.14134 0.15944 Eigenvalues --- 0.15983 0.15993 0.15995 0.16000 0.16000 Eigenvalues --- 0.16269 0.18149 0.20050 0.21860 0.22314 Eigenvalues --- 0.22753 0.27092 0.28540 0.33711 0.33720 Eigenvalues --- 0.33725 0.33747 0.37165 0.37238 0.39165 Eigenvalues --- 0.42173 0.44704 0.46412 0.46446 0.46685 Eigenvalues --- 0.55424 0.59656 RFO step: Lambda=-7.74861646D-02 EMin= 2.27607679D-03 Quartic linear search produced a step of -0.11779. Iteration 1 RMS(Cart)= 0.17730841 RMS(Int)= 0.02851594 Iteration 2 RMS(Cart)= 0.03544431 RMS(Int)= 0.00404419 Iteration 3 RMS(Cart)= 0.00193381 RMS(Int)= 0.00349385 Iteration 4 RMS(Cart)= 0.00000759 RMS(Int)= 0.00349385 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00349385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56949 -0.01121 0.00538 -0.01900 -0.01300 2.55649 R2 2.71212 0.00493 -0.00559 0.02424 0.01987 2.73199 R3 2.05376 0.00220 0.00190 0.00250 0.00440 2.05816 R4 2.81472 -0.00593 -0.01434 -0.00417 -0.01903 2.79569 R5 2.05748 0.00065 0.00162 -0.00042 0.00120 2.05868 R6 2.92592 -0.06136 -0.02309 -0.10055 -0.12485 2.80107 R7 2.62670 -0.04953 0.02226 -0.15622 -0.13396 2.49274 R8 2.76150 -0.00109 -0.00996 0.00090 -0.00964 2.75186 R9 2.72624 -0.02947 0.01444 -0.09136 -0.07691 2.64933 R10 2.55987 0.00308 0.00632 0.00367 0.01060 2.57048 R11 2.05956 0.00173 0.00147 0.00194 0.00341 2.06297 R12 2.05204 0.00139 0.00203 0.00080 0.00284 2.05487 R13 2.04109 -0.00275 -0.00150 -0.00614 -0.00763 2.03346 R14 1.98810 0.00877 -0.01639 0.02270 0.00630 1.99440 R15 2.04252 -0.00497 -0.00161 -0.00915 -0.01076 2.03176 R16 1.97595 0.02016 -0.01544 0.03709 0.02166 1.99761 A1 2.13078 -0.00725 -0.00275 -0.00918 -0.01190 2.11888 A2 2.07180 0.00711 0.00176 0.01710 0.01891 2.09071 A3 2.07751 0.00034 0.00130 -0.00726 -0.00612 2.07138 A4 2.16141 -0.00358 -0.00581 -0.02017 -0.02715 2.13426 A5 2.05886 0.00595 0.00304 0.02406 0.02761 2.08647 A6 2.06243 -0.00234 0.00282 -0.00357 -0.00014 2.06229 A7 1.94299 0.01598 0.01262 0.03560 0.04984 1.99284 A8 1.91699 0.02686 -0.00181 0.11220 0.11550 2.03250 A9 2.32386 -0.03929 -0.03474 -0.09732 -0.13376 2.19010 A10 2.10946 0.00000 -0.00132 0.00312 0.00188 2.11135 A11 2.23976 -0.03592 -0.02869 -0.08955 -0.12290 2.11686 A12 1.74395 0.04283 0.01107 0.16726 0.18189 1.92585 A13 2.10616 -0.00142 -0.00105 -0.01435 -0.01644 2.08971 A14 2.08799 -0.00270 0.00058 -0.00542 -0.00443 2.08356 A15 2.08876 0.00408 0.00050 0.01953 0.02063 2.10939 A16 2.10137 -0.00356 -0.00023 0.00084 0.00075 2.10212 A17 2.09420 -0.00146 -0.00012 -0.01165 -0.01195 2.08225 A18 2.08647 0.00516 0.00047 0.01113 0.01154 2.09802 A19 2.06326 0.00918 0.00236 0.02898 0.02832 2.09158 A20 2.11564 -0.00284 -0.00128 -0.00137 -0.00568 2.10996 A21 2.09579 -0.00480 -0.00019 -0.01096 -0.01417 2.08162 A22 2.25493 -0.01495 -0.01269 -0.05828 -0.07087 2.18406 A23 2.02764 0.01517 0.00562 0.05633 0.06206 2.08969 A24 1.99212 -0.00005 0.00795 0.00279 0.01084 2.00295 D1 0.14022 -0.00250 -0.01069 0.01120 0.00420 0.14442 D2 -2.96720 -0.00360 -0.01346 0.00006 -0.00977 -2.97697 D3 -3.08682 0.00040 -0.00418 0.02000 0.01719 -3.06962 D4 0.08895 -0.00069 -0.00694 0.00885 0.00322 0.09217 D5 -0.01742 -0.00022 0.00141 0.00264 0.00422 -0.01319 D6 3.07260 0.00318 0.00523 0.01026 0.01307 3.08567 D7 -3.07330 -0.00346 -0.00514 -0.00734 -0.00982 -3.08312 D8 0.01672 -0.00006 -0.00132 0.00029 -0.00097 0.01575 D9 -0.10855 0.00260 0.00774 -0.00747 -0.00415 -0.11270 D10 2.63358 -0.00201 -0.03798 0.05860 0.03033 2.66391 D11 2.99880 0.00385 0.01051 0.00420 0.01016 3.00896 D12 -0.54225 -0.00076 -0.03520 0.07027 0.04463 -0.49762 D13 -0.02917 -0.00280 0.00276 -0.01321 -0.00988 -0.03905 D14 2.35750 0.02712 -0.01764 0.19612 0.17001 2.52751 D15 -2.64551 -0.02343 0.04030 -0.18024 -0.13185 -2.77736 D16 -0.25884 0.00648 0.01990 0.02909 0.04804 -0.21079 D17 -2.84079 -0.01006 0.03827 -0.10176 -0.05794 -2.89872 D18 0.45015 -0.01189 0.02655 -0.11067 -0.07856 0.37160 D19 -0.21882 0.00834 0.00796 0.04791 0.05031 -0.16851 D20 3.07211 0.00650 -0.00376 0.03900 0.02969 3.10180 D21 0.14285 0.00124 -0.01111 0.02835 0.02044 0.16329 D22 -3.02430 -0.00064 -0.00909 0.01732 0.01165 -3.01266 D23 -2.42152 0.00390 0.02186 -0.05138 -0.03816 -2.45967 D24 0.69451 0.00202 0.02388 -0.06242 -0.04695 0.64756 D25 -1.25042 0.01997 0.01340 0.25999 0.27690 -0.97352 D26 2.03077 0.00780 0.00245 0.12472 0.13069 2.16146 D27 1.25126 0.03807 -0.00542 0.40522 0.39628 1.64754 D28 -1.75073 0.02590 -0.01637 0.26995 0.25007 -1.50066 D29 -0.12173 0.00084 0.00923 -0.02243 -0.01681 -0.13854 D30 3.07122 -0.00235 0.00543 -0.02935 -0.02505 3.04617 D31 3.04544 0.00283 0.00721 -0.01102 -0.00751 3.03793 D32 -0.04480 -0.00036 0.00341 -0.01795 -0.01574 -0.06055 Item Value Threshold Converged? Maximum Force 0.061362 0.000450 NO RMS Force 0.016081 0.000300 NO Maximum Displacement 1.071862 0.001800 NO RMS Displacement 0.198856 0.001200 NO Predicted change in Energy=-6.016498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777244 -0.650800 0.050306 2 6 0 -0.438521 -0.686178 0.241962 3 6 0 0.347103 0.527440 0.555962 4 6 0 -0.430517 1.787692 0.491325 5 6 0 -1.832275 1.783923 0.096815 6 6 0 -2.493488 0.602272 -0.032577 7 1 0 -2.325258 -1.577869 -0.112277 8 1 0 0.093044 -1.632271 0.146291 9 1 0 -2.347118 2.733745 -0.059809 10 1 0 -3.560954 0.592465 -0.239555 11 6 0 -0.175445 2.846694 1.373912 12 1 0 -0.210893 2.678715 2.436188 13 6 0 1.456708 0.346919 1.246043 14 1 0 2.018020 1.125773 1.730077 15 1 0 0.057872 3.810005 1.011354 16 1 0 1.918938 -0.603701 1.256211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352835 0.000000 3 C 2.481287 1.479415 0.000000 4 C 2.820358 2.486419 1.482264 0.000000 5 C 2.435789 2.839897 2.557196 1.456220 0.000000 6 C 1.445705 2.440976 2.901884 2.436297 1.360237 7 H 1.089132 2.116690 3.467042 3.909141 3.404173 8 H 2.114350 1.089406 2.212855 3.476969 3.921694 9 H 3.433952 3.928063 3.536351 2.207288 1.091676 10 H 2.193479 3.408281 3.988732 3.429634 2.126276 11 C 4.068189 3.719100 2.514167 1.401966 2.346390 12 H 4.385381 4.023549 2.911115 2.150500 2.983656 13 C 3.589384 2.380622 1.319100 2.491395 3.768702 14 H 4.514628 3.395915 2.128030 2.822761 4.233849 15 H 4.918338 4.588467 3.326600 2.144459 2.917884 16 H 3.888211 2.567706 2.059246 3.438568 4.595274 6 7 8 9 10 6 C 0.000000 7 H 2.188074 0.000000 8 H 3.422765 2.432694 0.000000 9 H 2.136666 4.311988 5.005892 0.000000 10 H 1.087392 2.500699 4.295350 2.467952 0.000000 11 C 3.519796 5.138795 4.651910 2.604703 4.375671 12 H 3.951792 5.392933 4.890870 3.285801 4.768119 13 C 4.159823 4.455683 2.643147 4.676674 5.238724 14 H 4.871828 5.437647 3.717622 4.984345 5.940439 15 H 4.229514 5.997587 5.510711 2.844241 5.001324 16 H 4.752352 4.564533 2.371449 5.574019 5.804942 11 12 13 14 15 11 C 0.000000 12 H 1.076059 0.000000 13 C 2.988169 3.103968 0.000000 14 H 2.810643 2.806827 1.075162 0.000000 15 H 1.055393 1.839077 3.742297 3.400565 0.000000 16 H 4.038009 4.086904 1.057089 1.795952 4.796282 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 1.734601 0.813460 0.181409 2 6 0 0.567777 1.451215 -0.067498 3 6 0 -0.706595 0.723187 -0.253561 4 6 0 -0.563096 -0.751569 -0.293661 5 6 0 0.747762 -1.379615 -0.205425 6 6 0 1.836975 -0.626635 0.105831 7 1 0 2.636120 1.391964 0.378397 8 1 0 0.556970 2.537101 -0.154329 9 1 0 0.836964 -2.456768 -0.358853 10 1 0 2.803362 -1.100374 0.261033 11 6 0 -1.544405 -1.593576 0.248153 12 1 0 -1.839980 -1.478883 1.276445 13 6 0 -1.808217 1.377034 0.060984 14 1 0 -2.778499 0.930859 0.185299 15 1 0 -2.004758 -2.338412 -0.341041 16 1 0 -1.798989 2.433513 0.095659 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0972183 2.4641542 1.4171808 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 187.2950596804 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965896 0.003780 0.009700 0.258721 Ang= 30.01 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) = 0.164492280829 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0066 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 0.006805557 -0.004238453 -0.003644036 2 6 -0.003325073 -0.001134709 -0.016724297 3 6 -0.063089932 -0.002431602 0.011153040 4 6 -0.001325809 0.009624654 0.039294063 5 6 0.000821754 -0.003954058 -0.033066697 6 6 0.002295346 0.011824260 -0.001057198 7 1 -0.002795210 0.000930327 0.000677868 8 1 0.002114887 0.000730687 0.004299644 9 1 0.002450845 0.000135842 0.002454639 10 1 -0.000519925 -0.002363162 0.002158625 11 6 0.004626534 -0.023365876 -0.017015052 12 1 0.025124139 -0.002129086 0.000439828 13 6 0.032978129 0.011400550 0.002820311 14 1 0.001922325 0.002810105 0.000649566 15 1 -0.018289833 0.014584594 0.000784576 16 1 0.010206266 -0.012424072 0.006775121 ------------------------------------------------------------------- Cartesian Forces: Max 0.063089932 RMS 0.015146764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043058175 RMS 0.009519693 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= -6.07D-02 DEPred=-6.02D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-01 DXNew= 8.4853D-01 2.1641D+00 Trust test= 1.01D+00 RLast= 7.21D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00246 0.00289 0.00296 0.02084 Eigenvalues --- 0.02145 0.02149 0.02158 0.02161 0.02163 Eigenvalues --- 0.02176 0.02224 0.02748 0.10020 0.15514 Eigenvalues --- 0.15961 0.15988 0.15993 0.15998 0.16003 Eigenvalues --- 0.16229 0.16626 0.21560 0.21823 0.22188 Eigenvalues --- 0.22899 0.26963 0.33695 0.33717 0.33723 Eigenvalues --- 0.33730 0.35215 0.37222 0.37435 0.42065 Eigenvalues --- 0.44435 0.44649 0.46281 0.46447 0.52523 Eigenvalues --- 0.54719 0.59587 RFO step: Lambda=-4.44646001D-02 EMin= 2.23861098D-03 Quartic linear search produced a step of 0.62990. Iteration 1 RMS(Cart)= 0.12332591 RMS(Int)= 0.06075496 Iteration 2 RMS(Cart)= 0.05847112 RMS(Int)= 0.01529268 Iteration 3 RMS(Cart)= 0.01696914 RMS(Int)= 0.00454450 Iteration 4 RMS(Cart)= 0.00060227 RMS(Int)= 0.00450683 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00450683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55649 -0.00292 -0.00819 -0.00103 -0.00949 2.54700 R2 2.73199 0.00357 0.01252 0.00811 0.01974 2.75173 R3 2.05816 0.00051 0.00277 -0.00139 0.00138 2.05955 R4 2.79569 0.00195 -0.01199 0.01527 0.00384 2.79953 R5 2.05868 0.00002 0.00076 -0.00135 -0.00060 2.05808 R6 2.80107 -0.00754 -0.07864 0.03346 -0.04430 2.75677 R7 2.49274 0.04306 -0.08438 0.20943 0.12505 2.61779 R8 2.75186 0.00266 -0.00607 0.01075 0.00496 2.75682 R9 2.64933 -0.01610 -0.04845 -0.03494 -0.08339 2.56594 R10 2.57048 -0.00620 0.00668 -0.02103 -0.01500 2.55547 R11 2.06297 -0.00139 0.00215 -0.00703 -0.00488 2.05809 R12 2.05487 0.00012 0.00179 -0.00192 -0.00014 2.05473 R13 2.03346 -0.00006 -0.00481 0.00255 -0.00226 2.03120 R14 1.99440 0.00900 0.00397 0.01921 0.02318 2.01758 R15 2.03176 0.00333 -0.00678 0.01508 0.00830 2.04006 R16 1.99761 0.01570 0.01364 0.02560 0.03924 2.03685 A1 2.11888 -0.00188 -0.00750 0.00111 -0.00726 2.11161 A2 2.09071 0.00382 0.01191 0.01013 0.02248 2.11319 A3 2.07138 -0.00190 -0.00386 -0.01119 -0.01485 2.05653 A4 2.13426 -0.00209 -0.01710 -0.00456 -0.02038 2.11388 A5 2.08647 0.00414 0.01739 0.01302 0.02968 2.11614 A6 2.06229 -0.00204 -0.00009 -0.00835 -0.00914 2.05316 A7 1.99284 0.00495 0.03140 0.00049 0.03150 2.02433 A8 2.03250 0.01424 0.07276 0.03449 0.10298 2.13547 A9 2.19010 -0.01616 -0.08426 0.00365 -0.08960 2.10050 A10 2.11135 -0.00429 0.00119 -0.01462 -0.01532 2.09603 A11 2.11686 -0.01470 -0.07741 0.00725 -0.08177 2.03509 A12 1.92585 0.02386 0.11458 0.05708 0.16817 2.09402 A13 2.08971 0.00214 -0.01036 0.00731 -0.00214 2.08757 A14 2.08356 -0.00388 -0.00279 -0.01423 -0.01776 2.06580 A15 2.10939 0.00169 0.01300 0.00649 0.01914 2.12853 A16 2.10212 0.00090 0.00047 0.00567 0.00494 2.10706 A17 2.08225 -0.00284 -0.00752 -0.01079 -0.01786 2.06439 A18 2.09802 0.00197 0.00727 0.00501 0.01289 2.11091 A19 2.09158 0.00234 0.01784 -0.00461 0.01093 2.10251 A20 2.10996 0.00296 -0.00358 0.02636 0.02048 2.13045 A21 2.08162 -0.00532 -0.00893 -0.02151 -0.03273 2.04889 A22 2.18406 -0.00511 -0.04464 0.00250 -0.04250 2.14156 A23 2.08969 0.00965 0.03909 0.02869 0.06742 2.15711 A24 2.00295 -0.00428 0.00683 -0.02728 -0.02082 1.98214 D1 0.14442 0.00010 0.00265 0.01277 0.02007 0.16449 D2 -2.97697 -0.00056 -0.00615 0.00646 0.00440 -2.97257 D3 -3.06962 0.00083 0.01083 0.01318 0.02584 -3.04379 D4 0.09217 0.00017 0.00203 0.00688 0.01017 0.10234 D5 -0.01319 0.00008 0.00266 0.00597 0.00882 -0.00437 D6 3.08567 0.00094 0.00824 0.00304 0.00825 3.09392 D7 -3.08312 -0.00088 -0.00618 0.00471 0.00173 -3.08138 D8 0.01575 -0.00001 -0.00061 0.00177 0.00116 0.01691 D9 -0.11270 0.00048 -0.00261 -0.01131 -0.01911 -0.13181 D10 2.66391 0.00454 0.01910 0.08844 0.11810 2.78201 D11 3.00896 0.00119 0.00640 -0.00485 -0.00355 3.00541 D12 -0.49762 0.00526 0.02811 0.09489 0.13366 -0.36396 D13 -0.03905 -0.00152 -0.00622 -0.00594 -0.01135 -0.05040 D14 2.52751 0.01583 0.10709 0.11327 0.20437 2.73188 D15 -2.77736 -0.01400 -0.08305 -0.12353 -0.19175 -2.96910 D16 -0.21079 0.00336 0.03026 -0.00432 0.02397 -0.18683 D17 -2.89872 -0.00582 -0.03649 -0.07190 -0.10484 -3.00357 D18 0.37160 -0.00820 -0.04948 -0.10880 -0.15475 0.21684 D19 -0.16851 0.00482 0.03169 0.04094 0.06910 -0.09941 D20 3.10180 0.00243 0.01870 0.00404 0.01919 3.12100 D21 0.16329 0.00225 0.01288 0.02475 0.04150 0.20479 D22 -3.01266 0.00068 0.00734 0.01098 0.02263 -2.99003 D23 -2.45967 -0.00289 -0.02403 -0.07067 -0.10567 -2.56535 D24 0.64756 -0.00446 -0.02958 -0.08444 -0.12454 0.52302 D25 -0.97352 0.01758 0.17442 0.21358 0.38887 -0.58465 D26 2.16146 0.01376 0.08232 0.25511 0.33840 2.49987 D27 1.64754 0.02638 0.24962 0.30187 0.55052 2.19806 D28 -1.50066 0.02256 0.15752 0.34340 0.50005 -1.00061 D29 -0.13854 -0.00166 -0.01059 -0.02588 -0.04116 -0.17970 D30 3.04617 -0.00242 -0.01578 -0.02253 -0.03982 3.00636 D31 3.03793 0.00004 -0.00473 -0.01149 -0.02083 3.01710 D32 -0.06055 -0.00071 -0.00992 -0.00815 -0.01948 -0.08003 Item Value Threshold Converged? Maximum Force 0.043058 0.000450 NO RMS Force 0.009520 0.000300 NO Maximum Displacement 1.096366 0.001800 NO RMS Displacement 0.174092 0.001200 NO Predicted change in Energy=-5.563766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831118 -0.674544 -0.009119 2 6 0 -0.508374 -0.717940 0.245956 3 6 0 0.233494 0.498673 0.651138 4 6 0 -0.510608 1.751847 0.587717 5 6 0 -1.880254 1.764699 0.085583 6 6 0 -2.536840 0.596297 -0.094537 7 1 0 -2.393777 -1.584097 -0.218719 8 1 0 0.053810 -1.646531 0.157718 9 1 0 -2.359645 2.727571 -0.085247 10 1 0 -3.594361 0.582352 -0.346960 11 6 0 -0.069120 2.761927 1.380530 12 1 0 0.369279 2.550665 2.338920 13 6 0 1.450302 0.439753 1.310603 14 1 0 1.935768 1.313647 1.718116 15 1 0 -0.092917 3.781710 1.065299 16 1 0 2.034334 -0.461204 1.405230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.464751 1.481448 0.000000 4 C 2.826187 2.493322 1.458820 0.000000 5 C 2.441574 2.840998 2.527964 1.458846 0.000000 6 C 1.456151 2.440867 2.870594 2.430305 1.352299 7 H 1.089865 2.126240 3.463688 3.914740 3.401579 8 H 2.127334 1.089090 2.208541 3.471663 3.922027 9 H 3.443766 3.925360 3.497802 2.196327 1.089092 10 H 2.191563 3.400827 3.956725 3.427954 2.126782 11 C 4.104277 3.686418 2.397061 1.357839 2.439582 12 H 4.555986 3.979266 2.660398 2.116371 3.279584 13 C 3.708239 2.511998 1.385275 2.467656 3.787975 14 H 4.596268 3.502632 2.168032 2.730308 4.175002 15 H 4.902439 4.592470 3.325117 2.126710 2.867534 16 H 4.121603 2.806277 2.175556 3.470253 4.692559 6 7 8 9 10 6 C 0.000000 7 H 2.188608 0.000000 8 H 3.435896 2.477153 0.000000 9 H 2.138648 4.313869 5.001657 0.000000 10 H 1.087319 2.480191 4.304854 2.488973 0.000000 11 C 3.599364 5.181656 4.576558 2.719593 4.490222 12 H 4.264599 5.592161 4.740635 3.654437 5.176742 13 C 4.230393 4.605620 2.762592 4.658133 5.311918 14 H 4.878989 5.558167 3.839175 4.868457 5.948249 15 H 4.179096 5.977838 5.505546 2.751912 4.948786 16 H 4.925773 4.848326 2.623692 5.629996 5.986767 11 12 13 14 15 11 C 0.000000 12 H 1.074866 0.000000 13 C 2.775973 2.584956 0.000000 14 H 2.496208 2.090335 1.079554 0.000000 15 H 1.067659 1.830630 3.689224 3.260839 0.000000 16 H 3.848857 3.565886 1.077855 1.804913 4.758473 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 1.781874 0.821124 0.153217 2 6 0 0.610951 1.450187 -0.069987 3 6 0 -0.657640 0.692217 -0.174131 4 6 0 -0.534110 -0.761245 -0.192702 5 6 0 0.785235 -1.383527 -0.174671 6 6 0 1.875252 -0.630972 0.097794 7 1 0 2.700135 1.384056 0.319675 8 1 0 0.563792 2.532231 -0.184327 9 1 0 0.852278 -2.458866 -0.333654 10 1 0 2.850430 -1.090304 0.240289 11 6 0 -1.623615 -1.469157 0.201715 12 1 0 -2.275215 -1.085892 0.965824 13 6 0 -1.894335 1.287225 0.014381 14 1 0 -2.812433 0.721417 0.063310 15 1 0 -1.897839 -2.391754 -0.260357 16 1 0 -2.042827 2.354009 0.055538 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3304647 2.3343442 1.3984928 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 187.2248821420 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.006797 0.005957 -0.000102 Ang= 1.04 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) = 0.121777734369 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0049 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 -0.000247343 -0.000492413 -0.003472605 2 6 0.011182224 0.005316456 -0.002085559 3 6 0.026693469 -0.028945852 0.034030744 4 6 -0.005199937 0.006261027 0.019950185 5 6 0.001703190 0.000826628 -0.018277952 6 6 0.000500390 0.003418513 -0.001169450 7 1 -0.000918097 0.000991946 -0.000212573 8 1 0.000719114 0.000729879 0.003894463 9 1 0.000757924 0.000220555 0.002149666 10 1 -0.000581346 -0.001619641 0.000257377 11 6 -0.001500726 0.006537491 -0.009164236 12 1 0.014749796 0.003947052 -0.002527389 13 6 -0.031910032 -0.003293590 -0.030797059 14 1 0.000260969 -0.001282654 -0.001354110 15 1 -0.012941472 0.007406007 0.008086986 16 1 -0.003268124 -0.000021404 0.000691512 ------------------------------------------------------------------- Cartesian Forces: Max 0.034030744 RMS 0.011518632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045451733 RMS 0.008197242 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= -4.27D-02 DEPred=-5.56D-02 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.4270D+00 3.1447D+00 Trust test= 7.68D-01 RLast= 1.05D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00253 0.00263 0.00350 0.01770 Eigenvalues --- 0.02119 0.02145 0.02157 0.02159 0.02168 Eigenvalues --- 0.02175 0.02220 0.02463 0.13582 0.15212 Eigenvalues --- 0.15964 0.15981 0.15990 0.16000 0.16139 Eigenvalues --- 0.16229 0.17749 0.21659 0.21846 0.23715 Eigenvalues --- 0.24663 0.27281 0.33712 0.33720 0.33724 Eigenvalues --- 0.33745 0.37052 0.37231 0.38376 0.42063 Eigenvalues --- 0.44464 0.46023 0.46407 0.48242 0.53353 Eigenvalues --- 0.57412 0.59996 RFO step: Lambda=-4.28589093D-02 EMin= 2.44241172D-03 Quartic linear search produced a step of 0.32121. Iteration 1 RMS(Cart)= 0.14456273 RMS(Int)= 0.05918383 Iteration 2 RMS(Cart)= 0.05904964 RMS(Int)= 0.01226043 Iteration 3 RMS(Cart)= 0.01421399 RMS(Int)= 0.00172399 Iteration 4 RMS(Cart)= 0.00035099 RMS(Int)= 0.00169309 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00169309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54700 0.00139 -0.00305 -0.00214 -0.00595 2.54104 R2 2.75173 -0.00040 0.00634 -0.00016 0.00482 2.75654 R3 2.05955 -0.00031 0.00044 -0.00457 -0.00412 2.05543 R4 2.79953 -0.01044 0.00123 0.01210 0.01387 2.81340 R5 2.05808 -0.00057 -0.00019 -0.00374 -0.00393 2.05415 R6 2.75677 0.02489 -0.01423 0.12130 0.10844 2.86521 R7 2.61779 -0.04545 0.04017 -0.14607 -0.10590 2.51189 R8 2.75682 0.00425 0.00159 0.02629 0.02856 2.78538 R9 2.56594 0.01130 -0.02679 0.04112 0.01433 2.58028 R10 2.55547 -0.00133 -0.00482 -0.01079 -0.01624 2.53924 R11 2.05809 -0.00048 -0.00157 -0.00265 -0.00422 2.05387 R12 2.05473 0.00053 -0.00004 -0.00242 -0.00246 2.05227 R13 2.03120 0.00299 -0.00072 0.01174 0.01101 2.04221 R14 2.01758 0.00497 0.00745 0.03138 0.03882 2.05641 R15 2.04006 -0.00143 0.00267 0.00031 0.00298 2.04304 R16 2.03685 -0.00169 0.01260 0.01402 0.02663 2.06348 A1 2.11161 0.00059 -0.00233 0.00684 0.00390 2.11551 A2 2.11319 0.00106 0.00722 -0.00297 0.00453 2.11772 A3 2.05653 -0.00169 -0.00477 -0.00436 -0.00879 2.04775 A4 2.11388 0.00182 -0.00655 0.02683 0.02148 2.13536 A5 2.11614 0.00114 0.00953 -0.00980 -0.00089 2.11525 A6 2.05316 -0.00295 -0.00293 -0.01702 -0.02058 2.03258 A7 2.02433 0.00289 0.01012 -0.03483 -0.02496 1.99938 A8 2.13547 -0.01301 0.03308 -0.08740 -0.05969 2.07579 A9 2.10050 0.01099 -0.02878 0.13651 0.10278 2.20327 A10 2.09603 -0.01089 -0.00492 -0.02074 -0.02740 2.06863 A11 2.03509 0.01787 -0.02627 0.15396 0.12241 2.15750 A12 2.09402 -0.00515 0.05402 -0.10571 -0.05814 2.03588 A13 2.08757 0.00424 -0.00069 0.01878 0.01926 2.10683 A14 2.06580 -0.00363 -0.00570 -0.01090 -0.01719 2.04861 A15 2.12853 -0.00062 0.00615 -0.00810 -0.00265 2.12588 A16 2.10706 0.00098 0.00159 -0.00191 -0.00081 2.10626 A17 2.06439 -0.00218 -0.00574 -0.00187 -0.00736 2.05703 A18 2.11091 0.00118 0.00414 0.00338 0.00774 2.11865 A19 2.10251 0.00479 0.00351 0.01637 0.01978 2.12229 A20 2.13045 0.00167 0.00658 0.00350 0.00998 2.14042 A21 2.04889 -0.00639 -0.01051 -0.01929 -0.02991 2.01898 A22 2.14156 0.00199 -0.01365 0.05471 0.04060 2.18216 A23 2.15711 -0.00293 0.02166 -0.04274 -0.02154 2.13557 A24 1.98214 0.00099 -0.00669 -0.00982 -0.01696 1.96517 D1 0.16449 0.00075 0.00645 0.01114 0.01665 0.18114 D2 -2.97257 0.00085 0.00141 0.01013 0.01069 -2.96188 D3 -3.04379 -0.00004 0.00830 0.00219 0.01003 -3.03376 D4 0.10234 0.00005 0.00327 0.00118 0.00407 0.10641 D5 -0.00437 -0.00022 0.00283 0.00073 0.00323 -0.00114 D6 3.09392 -0.00094 0.00265 -0.00958 -0.00653 3.08739 D7 -3.08138 0.00044 0.00056 0.00936 0.00912 -3.07226 D8 0.01691 -0.00027 0.00037 -0.00096 -0.00064 0.01627 D9 -0.13181 0.00074 -0.00614 0.00288 -0.00220 -0.13401 D10 2.78201 0.00664 0.03794 0.09145 0.12754 2.90955 D11 3.00541 0.00066 -0.00114 0.00387 0.00354 3.00895 D12 -0.36396 0.00656 0.04293 0.09244 0.13328 -0.23068 D13 -0.05040 -0.00175 -0.00365 -0.02107 -0.02406 -0.07446 D14 2.73188 0.00280 0.06564 0.03979 0.10793 2.83980 D15 -2.96910 -0.00419 -0.06159 -0.07700 -0.14055 -3.10965 D16 -0.18683 0.00036 0.00770 -0.01615 -0.00856 -0.19538 D17 -3.00357 -0.00346 -0.03368 -0.03501 -0.06966 -3.07322 D18 0.21684 -0.00426 -0.04971 -0.07027 -0.12096 0.09588 D19 -0.09941 0.00148 0.02220 0.03401 0.05718 -0.04223 D20 3.12100 0.00069 0.00616 -0.00126 0.00588 3.12687 D21 0.20479 0.00230 0.01333 0.03132 0.04346 0.24825 D22 -2.99003 0.00190 0.00727 0.02646 0.03235 -2.95768 D23 -2.56535 -0.00706 -0.03394 -0.08558 -0.11643 -2.68178 D24 0.52302 -0.00746 -0.04001 -0.09044 -0.12755 0.39547 D25 -0.58465 0.01059 0.12491 0.25253 0.37523 -0.20942 D26 2.49987 0.01194 0.10870 0.26446 0.37096 2.87082 D27 2.19806 0.01389 0.17683 0.33168 0.51071 2.70877 D28 -1.00061 0.01523 0.16062 0.34360 0.50643 -0.49417 D29 -0.17970 -0.00207 -0.01322 -0.02259 -0.03518 -0.21488 D30 3.00636 -0.00125 -0.01279 -0.01186 -0.02469 2.98167 D31 3.01710 -0.00157 -0.00669 -0.01750 -0.02316 2.99395 D32 -0.08003 -0.00075 -0.00626 -0.00677 -0.01266 -0.09269 Item Value Threshold Converged? Maximum Force 0.045452 0.000450 NO RMS Force 0.008197 0.000300 NO Maximum Displacement 0.879540 0.001800 NO RMS Displacement 0.178865 0.001200 NO Predicted change in Energy=-3.678706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802471 -0.667738 -0.019367 2 6 0 -0.493998 -0.720226 0.286015 3 6 0 0.260922 0.470797 0.763556 4 6 0 -0.512519 1.773427 0.701806 5 6 0 -1.859908 1.764329 0.104295 6 6 0 -2.506039 0.606565 -0.113973 7 1 0 -2.361057 -1.566419 -0.271186 8 1 0 0.068502 -1.645998 0.195836 9 1 0 -2.326249 2.726309 -0.091634 10 1 0 -3.549540 0.589053 -0.414349 11 6 0 -0.154323 2.898480 1.387612 12 1 0 0.595895 2.872929 2.165056 13 6 0 1.465965 0.296980 1.296967 14 1 0 2.072553 1.081006 1.728471 15 1 0 -0.558349 3.881600 1.154323 16 1 0 1.960588 -0.676271 1.318800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344662 0.000000 3 C 2.483309 1.488787 0.000000 4 C 2.853656 2.528147 1.516201 0.000000 5 C 2.435886 2.841082 2.570169 1.473960 0.000000 6 C 1.458700 2.443087 2.905953 2.449732 1.343705 7 H 1.087685 2.124247 3.477890 3.939337 3.389103 8 H 2.122226 1.087010 2.200035 3.505147 3.918861 9 H 3.434985 3.921526 3.537250 2.197078 1.086862 10 H 2.188101 3.397214 3.990122 3.445583 2.122527 11 C 4.172996 3.797885 2.540771 1.365423 2.417069 12 H 4.802103 4.198741 2.801187 2.139764 3.392153 13 C 3.653230 2.428618 1.329235 2.539391 3.825834 14 H 4.596614 3.451420 2.141360 2.866371 4.309191 15 H 4.860233 4.683471 3.529515 2.156680 2.698046 16 H 3.993918 2.663376 2.124365 3.535245 4.693372 6 7 8 9 10 6 C 0.000000 7 H 2.183482 0.000000 8 H 3.434863 2.475318 0.000000 9 H 2.127472 4.296622 4.993450 0.000000 10 H 1.086014 2.465573 4.296278 2.483636 0.000000 11 C 3.610846 5.249439 4.703431 2.633454 4.484197 12 H 4.466809 5.864014 4.957487 3.695007 5.390182 13 C 4.226512 4.536238 2.634493 4.712827 5.307466 14 H 4.958145 5.537543 3.715070 5.036791 6.036691 15 H 4.015959 5.912930 5.644996 2.452056 4.716866 16 H 4.863051 4.690100 2.404456 5.651889 5.913237 11 12 13 14 15 11 C 0.000000 12 H 1.080694 0.000000 13 C 3.066162 2.854140 0.000000 14 H 2.894542 2.362650 1.081130 0.000000 15 H 1.088203 1.836104 4.119186 3.885179 0.000000 16 H 4.154086 3.895556 1.091947 1.807869 5.210210 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 1.779911 0.805078 0.138673 2 6 0 0.614223 1.449947 -0.044168 3 6 0 -0.690873 0.735786 -0.100592 4 6 0 -0.581387 -0.776337 -0.119684 5 6 0 0.760105 -1.384208 -0.178442 6 6 0 1.857746 -0.649905 0.069606 7 1 0 2.711705 1.348984 0.276459 8 1 0 0.580338 2.530474 -0.157775 9 1 0 0.816665 -2.452958 -0.367759 10 1 0 2.835228 -1.111379 0.174472 11 6 0 -1.620797 -1.613213 0.169534 12 1 0 -2.535237 -1.247550 0.614495 13 6 0 -1.814207 1.441262 -0.015201 14 1 0 -2.809956 1.021263 0.015219 15 1 0 -1.608589 -2.672273 -0.080320 16 1 0 -1.818474 2.532977 0.006860 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0662688 2.4002414 1.3607507 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 186.1926446848 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003024 0.001182 0.005941 Ang= -0.78 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) = 0.983261862251E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0040 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 -0.001116757 0.000619400 -0.002520956 2 6 0.005241257 0.007245541 0.000781182 3 6 -0.035685150 0.007979486 -0.004439955 4 6 0.009948820 0.006605963 0.021859128 5 6 0.008675983 -0.000093086 -0.004506012 6 6 -0.001176508 -0.003154825 -0.001861684 7 1 -0.001077119 -0.000335400 -0.000800945 8 1 0.000623508 -0.001272215 0.003038874 9 1 -0.000162493 0.001435656 0.001505454 10 1 -0.001269956 -0.001394545 -0.001189427 11 6 0.002748538 -0.020129377 -0.017017349 12 1 0.003228289 0.003672427 -0.005029811 13 6 0.015622412 0.000375667 0.002699348 14 1 -0.001286621 0.000019492 -0.000983521 15 1 -0.002701529 -0.006263409 0.007527613 16 1 -0.001612675 0.004689224 0.000938059 ------------------------------------------------------------------- Cartesian Forces: Max 0.035685150 RMS 0.008332926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025154120 RMS 0.005731479 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= -2.35D-02 DEPred=-3.68D-02 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 9.93D-01 DXNew= 2.4000D+00 2.9803D+00 Trust test= 6.37D-01 RLast= 9.93D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00249 0.00266 0.01145 0.01648 Eigenvalues --- 0.01960 0.02140 0.02158 0.02160 0.02172 Eigenvalues --- 0.02179 0.02246 0.02419 0.13686 0.15275 Eigenvalues --- 0.15954 0.15975 0.15986 0.16000 0.16083 Eigenvalues --- 0.16240 0.19064 0.21468 0.21835 0.23849 Eigenvalues --- 0.24680 0.28406 0.33708 0.33721 0.33724 Eigenvalues --- 0.33765 0.37205 0.37268 0.41849 0.41950 Eigenvalues --- 0.44454 0.45993 0.46151 0.48959 0.51698 Eigenvalues --- 0.53881 0.59603 RFO step: Lambda=-1.52825151D-02 EMin= 2.38508850D-03 Quartic linear search produced a step of 0.12086. Iteration 1 RMS(Cart)= 0.07955046 RMS(Int)= 0.03080610 Iteration 2 RMS(Cart)= 0.03202150 RMS(Int)= 0.00303954 Iteration 3 RMS(Cart)= 0.00262951 RMS(Int)= 0.00164287 Iteration 4 RMS(Cart)= 0.00000998 RMS(Int)= 0.00164285 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54104 0.00155 -0.00072 0.00458 0.00370 2.54474 R2 2.75654 -0.00168 0.00058 0.00148 0.00179 2.75833 R3 2.05543 0.00102 -0.00050 0.00295 0.00245 2.05788 R4 2.81340 -0.00687 0.00168 -0.02391 -0.02213 2.79127 R5 2.05415 0.00115 -0.00048 0.00297 0.00249 2.05665 R6 2.86521 -0.02482 0.01311 -0.06152 -0.04814 2.81707 R7 2.51189 0.01193 -0.01280 0.02320 0.01040 2.52230 R8 2.78538 -0.00173 0.00345 -0.00599 -0.00239 2.78299 R9 2.58028 -0.02515 0.00173 -0.08139 -0.07966 2.50061 R10 2.53924 0.00523 -0.00196 0.01125 0.00917 2.54840 R11 2.05387 0.00107 -0.00051 0.00220 0.00169 2.05556 R12 2.05227 0.00157 -0.00030 0.00482 0.00452 2.05679 R13 2.04221 -0.00146 0.00133 -0.00384 -0.00251 2.03970 R14 2.05641 -0.00627 0.00469 -0.01139 -0.00669 2.04971 R15 2.04304 -0.00110 0.00036 -0.00315 -0.00279 2.04025 R16 2.06348 -0.00489 0.00322 -0.00828 -0.00507 2.05841 A1 2.11551 -0.00345 0.00047 -0.00819 -0.00821 2.10730 A2 2.11772 0.00252 0.00055 0.01070 0.01150 2.12922 A3 2.04775 0.00096 -0.00106 -0.00206 -0.00293 2.04481 A4 2.13536 -0.00091 0.00260 -0.00901 -0.00657 2.12878 A5 2.11525 0.00136 -0.00011 0.01182 0.01172 2.12697 A6 2.03258 -0.00045 -0.00249 -0.00279 -0.00526 2.02732 A7 1.99938 0.00785 -0.00302 0.03805 0.03499 2.03437 A8 2.07579 0.00633 -0.00721 0.03378 0.02578 2.10157 A9 2.20327 -0.01403 0.01242 -0.06931 -0.05770 2.14558 A10 2.06863 -0.00129 -0.00331 -0.01436 -0.01845 2.05018 A11 2.15750 -0.00948 0.01479 -0.04589 -0.03289 2.12461 A12 2.03588 0.01137 -0.00703 0.07247 0.06403 2.09992 A13 2.10683 0.00102 0.00233 0.00798 0.01047 2.11731 A14 2.04861 -0.00156 -0.00208 -0.01127 -0.01357 2.03504 A15 2.12588 0.00058 -0.00032 0.00471 0.00421 2.13009 A16 2.10626 -0.00281 -0.00010 -0.00170 -0.00224 2.10401 A17 2.05703 -0.00001 -0.00089 -0.00888 -0.00956 2.04746 A18 2.11865 0.00284 0.00094 0.01084 0.01198 2.13063 A19 2.12229 0.00235 0.00239 0.01817 0.01301 2.13529 A20 2.14042 0.00044 0.00121 0.01232 0.00598 2.14640 A21 2.01898 -0.00272 -0.00361 -0.01864 -0.02991 1.98907 A22 2.18216 -0.00230 0.00491 -0.01899 -0.01413 2.16803 A23 2.13557 0.00227 -0.00260 0.01379 0.01114 2.14671 A24 1.96517 0.00003 -0.00205 0.00494 0.00284 1.96801 D1 0.18114 -0.00189 0.00201 -0.04713 -0.04432 0.13682 D2 -2.96188 -0.00144 0.00129 -0.02814 -0.02630 -2.98818 D3 -3.03376 -0.00128 0.00121 -0.03991 -0.03814 -3.07190 D4 0.10641 -0.00083 0.00049 -0.02091 -0.02013 0.08628 D5 -0.00114 -0.00028 0.00039 -0.00725 -0.00640 -0.00754 D6 3.08739 0.00034 -0.00079 -0.00146 -0.00237 3.08502 D7 -3.07226 -0.00094 0.00110 -0.01473 -0.01289 -3.08515 D8 0.01627 -0.00032 -0.00008 -0.00894 -0.00886 0.00741 D9 -0.13401 0.00169 -0.00027 0.05684 0.05639 -0.07761 D10 2.90955 0.00237 0.01541 0.07855 0.09420 3.00375 D11 3.00895 0.00125 0.00043 0.03868 0.03933 3.04828 D12 -0.23068 0.00193 0.01611 0.06038 0.07714 -0.15354 D13 -0.07446 -0.00081 -0.00291 -0.02151 -0.02409 -0.09855 D14 2.83980 0.00388 0.01304 0.05263 0.06402 2.90382 D15 -3.10965 -0.00303 -0.01699 -0.05251 -0.06861 3.10493 D16 -0.19538 0.00167 -0.00103 0.02163 0.01950 -0.17588 D17 -3.07322 -0.00144 -0.00842 -0.04401 -0.05193 -3.12515 D18 0.09588 -0.00168 -0.01462 -0.03165 -0.04577 0.05011 D19 -0.04223 0.00087 0.00691 -0.01193 -0.00551 -0.04775 D20 3.12687 0.00063 0.00071 0.00043 0.00064 3.12752 D21 0.24825 -0.00059 0.00525 -0.02545 -0.02059 0.22766 D22 -2.95768 0.00017 0.00391 -0.00069 0.00302 -2.95466 D23 -2.68178 -0.00237 -0.01407 -0.07993 -0.09500 -2.77678 D24 0.39547 -0.00161 -0.01542 -0.05516 -0.07139 0.32408 D25 -0.20942 0.00392 0.04535 0.05626 0.10158 -0.10785 D26 2.87082 0.00528 0.04483 0.29817 0.34191 -3.07045 D27 2.70877 0.00707 0.06172 0.11904 0.18186 2.89063 D28 -0.49417 0.00844 0.06121 0.36095 0.42219 -0.07198 D29 -0.21488 0.00157 -0.00425 0.04116 0.03657 -0.17831 D30 2.98167 0.00103 -0.00298 0.03578 0.03304 3.01471 D31 2.99395 0.00084 -0.00280 0.01587 0.01230 3.00625 D32 -0.09269 0.00031 -0.00153 0.01049 0.00877 -0.08392 Item Value Threshold Converged? Maximum Force 0.025154 0.000450 NO RMS Force 0.005731 0.000300 NO Maximum Displacement 0.413701 0.001800 NO RMS Displacement 0.098131 0.001200 NO Predicted change in Energy=-1.033501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.819411 -0.674825 -0.033964 2 6 0 -0.524955 -0.729319 0.333190 3 6 0 0.209118 0.467789 0.791255 4 6 0 -0.525160 1.763717 0.730628 5 6 0 -1.858937 1.760142 0.106241 6 6 0 -2.507056 0.606925 -0.155742 7 1 0 -2.378739 -1.567263 -0.310711 8 1 0 0.044643 -1.655898 0.294824 9 1 0 -2.305536 2.731553 -0.094064 10 1 0 -3.536645 0.589758 -0.508275 11 6 0 -0.080556 2.845181 1.350147 12 1 0 0.776060 2.823599 2.006476 13 6 0 1.439669 0.353907 1.295546 14 1 0 2.025115 1.183995 1.661409 15 1 0 -0.629824 3.780201 1.373244 16 1 0 1.972186 -0.594638 1.352022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346620 0.000000 3 C 2.470117 1.477076 0.000000 4 C 2.864642 2.524517 1.490728 0.000000 5 C 2.439320 2.833449 2.533036 1.472696 0.000000 6 C 1.459646 2.439944 2.879889 2.460027 1.348556 7 H 1.088983 2.133840 3.471710 3.951654 3.393474 8 H 2.131972 1.088330 2.187131 3.494048 3.915165 9 H 3.441415 3.915437 3.497413 2.187821 1.087755 10 H 2.184728 3.393863 3.966661 3.461518 2.135915 11 C 4.162909 3.742825 2.459322 1.323268 2.426365 12 H 4.810284 4.137119 2.710725 2.108153 3.418339 13 C 3.667081 2.441158 1.334741 2.483395 3.777929 14 H 4.594549 3.453664 2.137280 2.776028 4.223311 15 H 4.821058 4.629090 3.466209 2.118989 2.682657 16 H 4.037771 2.700347 2.133452 3.490660 4.666311 6 7 8 9 10 6 C 0.000000 7 H 2.183477 0.000000 8 H 3.440138 2.499462 0.000000 9 H 2.135055 4.304893 4.992424 0.000000 10 H 1.088406 2.456118 4.302740 2.504892 0.000000 11 C 3.628415 5.244974 4.624834 2.655031 4.526059 12 H 4.513057 5.882328 4.850837 3.730546 5.469318 13 C 4.212706 4.566310 2.643266 4.648739 5.298405 14 H 4.916871 5.554513 3.722206 4.922515 5.999485 15 H 3.991425 5.872799 5.582926 2.461842 4.708359 16 H 4.876547 4.758280 2.441181 5.608352 5.933862 11 12 13 14 15 11 C 0.000000 12 H 1.079364 0.000000 13 C 2.918992 2.654275 0.000000 14 H 2.700051 2.089859 1.079653 0.000000 15 H 1.084661 1.814547 4.003539 3.724517 0.000000 16 H 4.005759 3.680132 1.089266 1.806116 5.090198 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 1.805721 0.785907 0.120584 2 6 0 0.634330 1.437394 -0.009007 3 6 0 -0.656292 0.721513 -0.068692 4 6 0 -0.592496 -0.767797 -0.081247 5 6 0 0.739879 -1.389943 -0.162157 6 6 0 1.862726 -0.670259 0.037528 7 1 0 2.751359 1.315029 0.228667 8 1 0 0.585854 2.521545 -0.091053 9 1 0 0.766692 -2.460819 -0.351141 10 1 0 2.844853 -1.135715 0.095883 11 6 0 -1.665371 -1.512177 0.132943 12 1 0 -2.614498 -1.087436 0.422390 13 6 0 -1.806329 1.398326 -0.039161 14 1 0 -2.782580 0.937953 -0.064493 15 1 0 -1.630730 -2.594669 0.192107 16 1 0 -1.853952 2.486327 -0.017106 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2202480 2.3749820 1.3764626 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 186.9833684980 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001760 0.000223 0.006418 Ang= 0.76 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) = 0.912195870169E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 0.000068944 0.000475851 -0.001757863 2 6 0.001277567 0.002169790 -0.000524335 3 6 -0.012043325 -0.001845865 -0.003897387 4 6 -0.008373009 -0.023212987 -0.008693104 5 6 -0.000966750 -0.002933017 -0.002726714 6 6 0.001480521 0.001447904 -0.000771364 7 1 0.000119457 0.000082508 -0.000069889 8 1 -0.000750529 -0.001247329 0.002367319 9 1 -0.001088113 0.000468583 0.001165119 10 1 0.000328662 0.000073036 -0.000762247 11 6 0.000787742 0.020417288 0.019243459 12 1 0.004864959 0.004910909 -0.003303473 13 6 0.012527207 -0.005056423 0.000182062 14 1 -0.000067886 0.000039452 0.000306920 15 1 0.003819518 0.000483189 -0.001476339 16 1 -0.001984965 0.003727109 0.000717836 ------------------------------------------------------------------- Cartesian Forces: Max 0.023212987 RMS 0.006382969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031048846 RMS 0.004228514 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= -7.11D-03 DEPred=-1.03D-02 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 6.46D-01 DXNew= 4.0363D+00 1.9380D+00 Trust test= 6.88D-01 RLast= 6.46D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00259 0.00435 0.01270 0.01613 Eigenvalues --- 0.01856 0.02134 0.02156 0.02161 0.02168 Eigenvalues --- 0.02174 0.02250 0.02410 0.12916 0.15115 Eigenvalues --- 0.15962 0.15988 0.15991 0.16015 0.16077 Eigenvalues --- 0.16234 0.18087 0.21627 0.21908 0.23995 Eigenvalues --- 0.24832 0.32463 0.33709 0.33721 0.33727 Eigenvalues --- 0.33806 0.37184 0.37363 0.41812 0.44210 Eigenvalues --- 0.44501 0.45936 0.46276 0.49271 0.53869 Eigenvalues --- 0.55351 0.59795 RFO step: Lambda=-9.24615114D-03 EMin= 2.40388223D-03 Quartic linear search produced a step of -0.07974. Iteration 1 RMS(Cart)= 0.07644084 RMS(Int)= 0.03166343 Iteration 2 RMS(Cart)= 0.03430740 RMS(Int)= 0.00764889 Iteration 3 RMS(Cart)= 0.00274671 RMS(Int)= 0.00710576 Iteration 4 RMS(Cart)= 0.00002191 RMS(Int)= 0.00710573 Iteration 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.00710573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54474 -0.00029 -0.00030 0.00473 0.00414 2.54888 R2 2.75833 -0.00093 -0.00014 -0.00220 -0.00266 2.75568 R3 2.05788 -0.00011 -0.00020 0.00128 0.00109 2.05897 R4 2.79127 -0.00134 0.00176 -0.02086 -0.01910 2.77217 R5 2.05665 0.00059 -0.00020 0.00352 0.00332 2.05996 R6 2.81707 0.00183 0.00384 -0.02788 -0.02374 2.79333 R7 2.52230 0.01022 -0.00083 0.05099 0.05016 2.57246 R8 2.78299 0.00217 0.00019 0.00193 0.00241 2.78540 R9 2.50061 0.03105 0.00635 0.02766 0.03401 2.53463 R10 2.54840 -0.00218 -0.00073 0.00349 0.00275 2.55115 R11 2.05556 0.00065 -0.00013 0.00276 0.00262 2.05818 R12 2.05679 -0.00007 -0.00036 0.00347 0.00311 2.05990 R13 2.03970 0.00175 0.00020 0.00206 0.00226 2.04197 R14 2.04971 -0.00155 0.00053 -0.01070 -0.01016 2.03955 R15 2.04025 0.00010 0.00022 -0.00131 -0.00109 2.03916 R16 2.05841 -0.00418 0.00040 -0.01497 -0.01457 2.04385 A1 2.10730 -0.00013 0.00065 -0.00608 -0.00614 2.10117 A2 2.12922 -0.00001 -0.00092 0.00711 0.00655 2.13577 A3 2.04481 0.00015 0.00023 -0.00045 0.00009 2.04490 A4 2.12878 0.00043 0.00052 -0.00344 -0.00334 2.12545 A5 2.12697 -0.00065 -0.00093 0.00432 0.00355 2.13051 A6 2.02732 0.00022 0.00042 -0.00111 -0.00051 2.02682 A7 2.03437 0.00078 -0.00279 0.02947 0.02663 2.06100 A8 2.10157 -0.00086 -0.00206 0.01051 0.00800 2.10957 A9 2.14558 0.00010 0.00460 -0.03718 -0.03304 2.11254 A10 2.05018 -0.00253 0.00147 -0.02204 -0.02181 2.02837 A11 2.12461 0.00334 0.00262 -0.00345 -0.00313 2.12148 A12 2.09992 -0.00055 -0.00511 0.04056 0.03320 2.13312 A13 2.11731 0.00143 -0.00084 0.01446 0.01387 2.13118 A14 2.03504 -0.00047 0.00108 -0.01113 -0.01040 2.02464 A15 2.13009 -0.00095 -0.00034 -0.00208 -0.00276 2.12733 A16 2.10401 0.00020 0.00018 -0.00107 -0.00126 2.10275 A17 2.04746 -0.00007 0.00076 -0.00657 -0.00564 2.04182 A18 2.13063 -0.00012 -0.00096 0.00793 0.00714 2.13776 A19 2.13529 0.00404 -0.00104 0.05111 0.01631 2.15161 A20 2.14640 0.00088 -0.00048 0.03579 0.00154 2.14794 A21 1.98907 -0.00364 0.00239 -0.01561 -0.04860 1.94047 A22 2.16803 -0.00033 0.00113 -0.00851 -0.00753 2.16050 A23 2.14671 0.00067 -0.00089 0.00656 0.00553 2.15224 A24 1.96801 -0.00031 -0.00023 0.00280 0.00243 1.97044 D1 0.13682 -0.00089 0.00353 -0.05520 -0.05096 0.08586 D2 -2.98818 -0.00083 0.00210 -0.03811 -0.03561 -3.02379 D3 -3.07190 -0.00064 0.00304 -0.04477 -0.04119 -3.11309 D4 0.08628 -0.00057 0.00161 -0.02767 -0.02584 0.06044 D5 -0.00754 -0.00037 0.00051 -0.01435 -0.01338 -0.02092 D6 3.08502 -0.00022 0.00019 -0.00769 -0.00752 3.07750 D7 -3.08515 -0.00060 0.00103 -0.02460 -0.02292 -3.10807 D8 0.00741 -0.00046 0.00071 -0.01793 -0.01705 -0.00965 D9 -0.07761 0.00154 -0.00450 0.07804 0.07329 -0.00433 D10 3.00375 0.00207 -0.00751 0.12731 0.12008 3.12383 D11 3.04828 0.00148 -0.00314 0.06191 0.05884 3.10712 D12 -0.15354 0.00200 -0.00615 0.11119 0.10563 -0.04791 D13 -0.09855 -0.00068 0.00192 -0.03567 -0.03336 -0.13192 D14 2.90382 0.00142 -0.00510 0.09059 0.08390 2.98772 D15 3.10493 -0.00118 0.00547 -0.08818 -0.08179 3.02314 D16 -0.17588 0.00091 -0.00155 0.03808 0.03548 -0.14041 D17 -3.12515 -0.00003 0.00414 -0.05342 -0.04880 3.10924 D18 0.05011 -0.00099 0.00365 -0.08687 -0.08273 -0.03262 D19 -0.04775 0.00055 0.00044 0.00160 0.00156 -0.04619 D20 3.12752 -0.00041 -0.00005 -0.03185 -0.03238 3.09514 D21 0.22766 -0.00039 0.00164 -0.02775 -0.02660 0.20106 D22 -2.95466 0.00006 -0.00024 0.00619 0.00569 -2.94897 D23 -2.77678 -0.00278 0.00758 -0.14854 -0.14164 -2.91842 D24 0.32408 -0.00233 0.00569 -0.11460 -0.10935 0.21473 D25 -0.10785 0.00480 -0.00810 0.32806 0.31480 0.20696 D26 -3.07045 -0.00395 -0.02726 -0.17974 -0.20332 3.00941 D27 2.89063 0.00681 -0.01450 0.45283 0.43464 -2.95791 D28 -0.07198 -0.00194 -0.03367 -0.05496 -0.08348 -0.15546 D29 -0.17831 0.00080 -0.00292 0.05344 0.05030 -0.12800 D30 3.01471 0.00065 -0.00263 0.04688 0.04449 3.05920 D31 3.00625 0.00031 -0.00098 0.01781 0.01626 3.02252 D32 -0.08392 0.00015 -0.00070 0.01125 0.01045 -0.07347 Item Value Threshold Converged? Maximum Force 0.031049 0.000450 NO RMS Force 0.004229 0.000300 NO Maximum Displacement 0.417393 0.001800 NO RMS Displacement 0.096465 0.001200 NO Predicted change in Energy=-6.958296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822088 -0.689248 -0.087987 2 6 0 -0.549603 -0.743281 0.356028 3 6 0 0.147488 0.449115 0.850256 4 6 0 -0.583293 1.733999 0.846687 5 6 0 -1.898978 1.732968 0.182188 6 6 0 -2.514261 0.590232 -0.189436 7 1 0 -2.357662 -1.573244 -0.432735 8 1 0 0.029695 -1.666587 0.341668 9 1 0 -2.350502 2.709989 0.015483 10 1 0 -3.518757 0.577051 -0.612553 11 6 0 -0.082462 2.827914 1.439576 12 1 0 0.938669 2.899835 1.785601 13 6 0 1.425119 0.369548 1.313319 14 1 0 1.991702 1.219845 1.660289 15 1 0 -0.534259 3.804179 1.352188 16 1 0 1.979164 -0.557490 1.371655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348809 0.000000 3 C 2.460772 1.466971 0.000000 4 C 2.877561 2.525628 1.478168 0.000000 5 C 2.438451 2.825393 2.506515 1.473970 0.000000 6 C 1.458240 2.436323 2.861080 2.471921 1.350009 7 H 1.089559 2.140108 3.465801 3.965244 3.394048 8 H 2.137497 1.090085 2.179159 3.492103 3.911801 9 H 3.441619 3.909512 3.471074 2.183228 1.089143 10 H 2.181140 3.390768 3.949371 3.476329 2.142765 11 C 4.210722 3.761081 2.461475 1.341268 2.465697 12 H 4.900370 4.186995 2.739866 2.134737 3.461900 13 C 3.691756 2.460553 1.361286 2.472486 3.766695 14 H 4.609349 3.466005 2.156688 2.748981 4.193503 15 H 4.891165 4.655316 3.460227 2.131568 2.742493 16 H 4.073994 2.731424 2.154100 3.477455 4.658435 6 7 8 9 10 6 C 0.000000 7 H 2.182738 0.000000 8 H 3.441949 2.511550 0.000000 9 H 2.135926 4.306627 4.992610 0.000000 10 H 1.090053 2.450356 4.305341 2.511707 0.000000 11 C 3.684365 5.296439 4.628015 2.680662 4.591921 12 H 4.599757 5.982913 4.874771 3.740054 5.569122 13 C 4.222048 4.597018 2.652765 4.627889 5.309798 14 H 4.911374 5.576653 3.730915 4.876540 5.995345 15 H 4.077556 5.952094 5.591823 2.506545 4.814747 16 H 4.893377 4.805792 2.468077 5.591210 5.954108 11 12 13 14 15 11 C 0.000000 12 H 1.080562 0.000000 13 C 2.886573 2.619549 0.000000 14 H 2.633772 1.986692 1.079078 0.000000 15 H 1.079283 1.781910 3.954411 3.626870 0.000000 16 H 3.964325 3.634154 1.081558 1.800663 5.034067 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 1.852392 0.730449 0.078540 2 6 0 0.691259 1.414104 0.017955 3 6 0 -0.606326 0.730961 -0.021970 4 6 0 -0.615677 -0.747008 0.000369 5 6 0 0.696791 -1.408267 -0.112563 6 6 0 1.856151 -0.725597 -0.001336 7 1 0 2.820059 1.228038 0.134795 8 1 0 0.662506 2.502588 -0.033644 9 1 0 0.676505 -2.483757 -0.283274 10 1 0 2.828573 -1.218097 -0.008718 11 6 0 -1.755525 -1.439592 0.142049 12 1 0 -2.735484 -0.991395 0.061963 13 6 0 -1.767853 1.439714 -0.062275 14 1 0 -2.745470 0.986774 -0.121595 15 1 0 -1.808462 -2.513071 0.043598 16 1 0 -1.805504 2.520338 -0.037747 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2754092 2.3307486 1.3664937 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 186.7670791870 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.000336 0.000391 0.017416 Ang= 2.00 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) = 0.916473810686E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.001601820 -0.000386570 -0.000579693 2 6 -0.001127596 -0.001533656 -0.001454617 3 6 0.024848592 -0.003267771 0.010234957 4 6 -0.004527453 -0.002626804 -0.000885079 5 6 -0.002947977 -0.000171204 0.002952800 6 6 0.002021637 0.002785500 -0.000052105 7 1 0.000698622 0.000191118 0.000603383 8 1 -0.001549136 -0.000847683 0.001741334 9 1 -0.001505431 -0.000228040 0.001528828 10 1 0.001179536 0.001054440 -0.000296668 11 6 0.007016480 0.011234588 -0.021204011 12 1 -0.002360660 -0.002654726 0.008985709 13 6 -0.016394488 -0.004121853 -0.007592469 14 1 -0.000981528 -0.000062752 0.000406133 15 1 -0.004690968 -0.000681123 0.006717633 16 1 -0.001281447 0.001316536 -0.001106135 ------------------------------------------------------------------- Cartesian Forces: Max 0.024848592 RMS 0.006371474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020164088 RMS 0.003732871 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 8 7 DE= 4.28D-04 DEPred=-6.96D-03 R=-6.15D-02 Trust test=-6.15D-02 RLast= 6.74D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52824. Iteration 1 RMS(Cart)= 0.04715511 RMS(Int)= 0.00514740 Iteration 2 RMS(Cart)= 0.00519771 RMS(Int)= 0.00172894 Iteration 3 RMS(Cart)= 0.00004635 RMS(Int)= 0.00172839 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00172839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54888 -0.00174 -0.00219 0.00000 -0.00211 2.54677 R2 2.75568 0.00082 0.00140 0.00000 0.00148 2.75716 R3 2.05897 -0.00069 -0.00058 0.00000 -0.00058 2.05839 R4 2.77217 0.00182 0.01009 0.00000 0.01009 2.78226 R5 2.05996 -0.00013 -0.00175 0.00000 -0.00175 2.05821 R6 2.79333 0.00964 0.01254 0.00000 0.01246 2.80579 R7 2.57246 -0.02016 -0.02650 0.00000 -0.02650 2.54596 R8 2.78540 -0.00115 -0.00127 0.00000 -0.00135 2.78405 R9 2.53463 0.00400 -0.01797 0.00000 -0.01797 2.51666 R10 2.55115 -0.00422 -0.00145 0.00000 -0.00145 2.54970 R11 2.05818 0.00019 -0.00139 0.00000 -0.00139 2.05680 R12 2.05990 -0.00098 -0.00164 0.00000 -0.00164 2.05826 R13 2.04197 0.00047 -0.00120 0.00000 -0.00120 2.04077 R14 2.03955 0.00080 0.00537 0.00000 0.00537 2.04492 R15 2.03916 -0.00043 0.00057 0.00000 0.00057 2.03974 R16 2.04385 -0.00184 0.00769 0.00000 0.00769 2.05154 A1 2.10117 0.00131 0.00324 0.00000 0.00342 2.10459 A2 2.13577 -0.00126 -0.00346 0.00000 -0.00355 2.13222 A3 2.04490 -0.00001 -0.00005 0.00000 -0.00012 2.04478 A4 2.12545 0.00019 0.00176 0.00000 0.00188 2.12732 A5 2.13051 -0.00108 -0.00187 0.00000 -0.00192 2.12860 A6 2.02682 0.00090 0.00027 0.00000 0.00022 2.02704 A7 2.06100 -0.00338 -0.01407 0.00000 -0.01406 2.04694 A8 2.10957 -0.00390 -0.00422 0.00000 -0.00410 2.10547 A9 2.11254 0.00729 0.01745 0.00000 0.01758 2.13012 A10 2.02837 0.00096 0.01152 0.00000 0.01185 2.04022 A11 2.12148 0.00668 0.00166 0.00000 0.00227 2.12374 A12 2.13312 -0.00767 -0.01754 0.00000 -0.01698 2.11614 A13 2.13118 -0.00024 -0.00733 0.00000 -0.00740 2.12378 A14 2.02464 0.00079 0.00549 0.00000 0.00559 2.03023 A15 2.12733 -0.00054 0.00146 0.00000 0.00155 2.12888 A16 2.10275 0.00147 0.00067 0.00000 0.00077 2.10352 A17 2.04182 0.00028 0.00298 0.00000 0.00293 2.04476 A18 2.13776 -0.00172 -0.00377 0.00000 -0.00382 2.13395 A19 2.15161 0.00220 -0.00862 0.00000 -0.00019 2.15141 A20 2.14794 0.00111 -0.00082 0.00000 0.00761 2.15555 A21 1.94047 0.00060 0.02567 0.00000 0.03411 1.97458 A22 2.16050 -0.00036 0.00398 0.00000 0.00401 2.16452 A23 2.15224 -0.00061 -0.00292 0.00000 -0.00288 2.14936 A24 1.97044 0.00096 -0.00128 0.00000 -0.00125 1.96920 D1 0.08586 -0.00095 0.02692 0.00000 0.02672 0.11258 D2 -3.02379 -0.00147 0.01881 0.00000 0.01870 -3.00510 D3 -3.11309 -0.00010 0.02176 0.00000 0.02161 -3.09148 D4 0.06044 -0.00062 0.01365 0.00000 0.01359 0.07403 D5 -0.02092 -0.00015 0.00707 0.00000 0.00694 -0.01398 D6 3.07750 0.00038 0.00397 0.00000 0.00398 3.08148 D7 -3.10807 -0.00092 0.01211 0.00000 0.01192 -3.09614 D8 -0.00965 -0.00038 0.00901 0.00000 0.00896 -0.00068 D9 -0.00433 0.00052 -0.03871 0.00000 -0.03864 -0.04297 D10 3.12383 0.00058 -0.06343 0.00000 -0.06351 3.06031 D11 3.10712 0.00098 -0.03108 0.00000 -0.03110 3.07602 D12 -0.04791 0.00104 -0.05580 0.00000 -0.05597 -0.10388 D13 -0.13192 0.00081 0.01762 0.00000 0.01753 -0.11439 D14 2.98772 -0.00074 -0.04432 0.00000 -0.04388 2.94384 D15 3.02314 0.00084 0.04320 0.00000 0.04295 3.06609 D16 -0.14041 -0.00071 -0.01874 0.00000 -0.01846 -0.15887 D17 3.10924 0.00063 0.02578 0.00000 0.02564 3.13488 D18 -0.03262 0.00068 0.04370 0.00000 0.04357 0.01095 D19 -0.04619 0.00060 -0.00082 0.00000 -0.00069 -0.04688 D20 3.09514 0.00065 0.01710 0.00000 0.01724 3.11238 D21 0.20106 -0.00178 0.01405 0.00000 0.01417 0.21523 D22 -2.94897 -0.00159 -0.00301 0.00000 -0.00295 -2.95192 D23 -2.91842 -0.00042 0.07482 0.00000 0.07503 -2.84339 D24 0.21473 -0.00024 0.05776 0.00000 0.05791 0.27264 D25 0.20696 -0.00738 -0.16629 0.00000 -0.16589 0.04107 D26 3.00941 0.00767 0.10740 0.00000 0.10738 3.11680 D27 -2.95791 -0.00889 -0.22960 0.00000 -0.22958 3.09569 D28 -0.15546 0.00616 0.04410 0.00000 0.04369 -0.11176 D29 -0.12800 0.00144 -0.02657 0.00000 -0.02650 -0.15451 D30 3.05920 0.00082 -0.02350 0.00000 -0.02357 3.03563 D31 3.02252 0.00124 -0.00859 0.00000 -0.00843 3.01409 D32 -0.07347 0.00062 -0.00552 0.00000 -0.00549 -0.07896 Item Value Threshold Converged? Maximum Force 0.020164 0.000450 NO RMS Force 0.003733 0.000300 NO Maximum Displacement 0.232237 0.001800 NO RMS Displacement 0.050256 0.001200 NO Predicted change in Energy=-2.053540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821590 -0.683380 -0.060318 2 6 0 -0.536947 -0.736537 0.343594 3 6 0 0.179061 0.459017 0.818652 4 6 0 -0.554068 1.749705 0.784570 5 6 0 -1.879297 1.746636 0.140948 6 6 0 -2.511956 0.597025 -0.173054 7 1 0 -2.369634 -1.572597 -0.369214 8 1 0 0.037985 -1.661204 0.316931 9 1 0 -2.328414 2.720711 -0.043735 10 1 0 -3.530191 0.580466 -0.559375 11 6 0 -0.083370 2.837700 1.391443 12 1 0 0.864359 2.864384 1.908496 13 6 0 1.432059 0.361186 1.303980 14 1 0 2.008775 1.200989 1.660625 15 1 0 -0.581509 3.798038 1.366934 16 1 0 1.974711 -0.577315 1.361750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347693 0.000000 3 C 2.465818 1.472310 0.000000 4 C 2.870601 2.525104 1.484761 0.000000 5 C 2.439019 2.830038 2.520730 1.473258 0.000000 6 C 1.459025 2.438437 2.871254 2.465571 1.349244 7 H 1.089255 2.136781 3.469052 3.957927 3.393818 8 H 2.134590 1.089158 2.183337 3.493352 3.914117 9 H 3.441654 3.913047 3.485168 2.185691 1.088410 10 H 2.183045 3.392545 3.958820 3.468517 2.139125 11 C 4.186528 3.752184 2.460710 1.331760 2.445304 12 H 4.865920 4.168838 2.728220 2.125478 3.449817 13 C 3.679491 2.450372 1.347264 2.478401 3.773221 14 H 4.602628 3.459664 2.146461 2.763463 4.210018 15 H 4.863944 4.648826 3.468161 2.129688 2.719475 16 H 4.055296 2.714852 2.143198 3.484664 4.663098 6 7 8 9 10 6 C 0.000000 7 H 2.183116 0.000000 8 H 3.441204 2.505050 0.000000 9 H 2.135521 4.305824 4.993105 0.000000 10 H 1.089183 2.453311 4.304054 2.508146 0.000000 11 C 3.655996 5.270449 4.627033 2.667142 4.558658 12 H 4.568728 5.944197 4.867948 3.745083 5.533420 13 C 4.218117 4.581699 2.647219 4.639488 5.305102 14 H 4.915706 5.566281 3.725811 4.901592 5.999466 15 H 4.042855 5.920753 5.593710 2.490442 4.770551 16 H 4.885170 4.781230 2.453033 5.600825 5.944336 11 12 13 14 15 11 C 0.000000 12 H 1.079929 0.000000 13 C 2.904702 2.636992 0.000000 14 H 2.669897 2.034210 1.079382 0.000000 15 H 1.082124 1.804309 3.983763 3.679740 0.000000 16 H 3.987343 3.657472 1.085630 1.803566 5.067346 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 1.830665 0.755763 0.101053 2 6 0 0.665083 1.425259 0.003732 3 6 0 -0.630551 0.727789 -0.046908 4 6 0 -0.604891 -0.756745 -0.042942 5 6 0 0.716704 -1.400722 -0.138697 6 6 0 1.859253 -0.700697 0.019438 7 1 0 2.788345 1.267906 0.184929 8 1 0 0.628177 2.511681 -0.064019 9 1 0 0.718649 -2.474087 -0.319028 10 1 0 2.836399 -1.181055 0.047031 11 6 0 -1.711889 -1.474943 0.136868 12 1 0 -2.691269 -1.034861 0.252583 13 6 0 -1.784695 1.422816 -0.050191 14 1 0 -2.762976 0.968646 -0.092134 15 1 0 -1.730839 -2.556813 0.123087 16 1 0 -1.824566 2.507456 -0.026563 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2460772 2.3527412 1.3706813 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 186.8546678436 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000160 0.000281 0.009511 Ang= 1.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000176 -0.000138 -0.007907 Ang= -0.91 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) = 0.890498493876E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 0.000872658 0.000082966 -0.001202333 2 6 0.000029665 0.000503616 -0.000910417 3 6 0.005839810 -0.002706697 0.003300581 4 6 -0.006591848 -0.012377800 -0.004231859 5 6 -0.001841427 -0.001693311 0.000062941 6 6 0.001735911 0.002122652 -0.000456973 7 1 0.000400791 0.000139665 0.000239122 8 1 -0.001141530 -0.001053417 0.002083613 9 1 -0.001265982 0.000133210 0.001361640 10 1 0.000748166 0.000531372 -0.000574539 11 6 0.005272912 0.016124920 0.000403720 12 1 0.000094465 0.000971183 0.001642054 13 6 -0.001598106 -0.004334310 -0.003953263 14 1 -0.000537442 -0.000033154 0.000345101 15 1 -0.000349650 -0.001035092 0.002050279 16 1 -0.001668393 0.002624196 -0.000159668 ------------------------------------------------------------------- Cartesian Forces: Max 0.016124920 RMS 0.003651251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016761218 RMS 0.002504136 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 8 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00265 0.01085 0.01414 0.01750 Eigenvalues --- 0.02101 0.02153 0.02160 0.02165 0.02169 Eigenvalues --- 0.02247 0.02322 0.02725 0.13354 0.15057 Eigenvalues --- 0.15874 0.15969 0.15989 0.15996 0.16081 Eigenvalues --- 0.16220 0.18812 0.21578 0.21928 0.24250 Eigenvalues --- 0.24566 0.27164 0.33709 0.33723 0.33727 Eigenvalues --- 0.33762 0.37194 0.37258 0.41183 0.42055 Eigenvalues --- 0.44483 0.45957 0.46082 0.47915 0.52336 Eigenvalues --- 0.54897 0.59590 RFO step: Lambda=-4.18061408D-03 EMin= 2.37911682D-03 Quartic linear search produced a step of 0.00109. Iteration 1 RMS(Cart)= 0.04930697 RMS(Int)= 0.00238187 Iteration 2 RMS(Cart)= 0.00237158 RMS(Int)= 0.00142804 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00142803 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54677 -0.00103 0.00000 -0.00068 -0.00080 2.54597 R2 2.75716 -0.00013 0.00000 -0.00450 -0.00463 2.75253 R3 2.05839 -0.00038 0.00000 -0.00023 -0.00023 2.05817 R4 2.78226 0.00011 -0.00001 -0.01069 -0.01070 2.77156 R5 2.05821 0.00024 0.00000 0.00306 0.00306 2.06127 R6 2.80579 0.00535 -0.00001 -0.00527 -0.00515 2.80064 R7 2.54596 -0.00477 0.00003 0.00893 0.00895 2.55491 R8 2.78405 0.00052 0.00000 0.00053 0.00063 2.78469 R9 2.51666 0.01676 0.00002 0.11897 0.11899 2.63565 R10 2.54970 -0.00320 0.00000 -0.00552 -0.00553 2.54417 R11 2.05680 0.00041 0.00000 0.00380 0.00381 2.06060 R12 2.05826 -0.00050 0.00000 0.00000 0.00000 2.05826 R13 2.04077 0.00089 0.00000 0.00408 0.00408 2.04485 R14 2.04492 -0.00080 -0.00001 -0.01126 -0.01127 2.03365 R15 2.03974 -0.00020 0.00000 -0.00227 -0.00227 2.03746 R16 2.05154 -0.00311 -0.00001 -0.01808 -0.01809 2.03345 A1 2.10459 0.00055 0.00000 -0.00059 -0.00129 2.10330 A2 2.13222 -0.00059 0.00000 -0.00054 -0.00038 2.13184 A3 2.04478 0.00008 0.00000 0.00272 0.00287 2.04764 A4 2.12732 0.00032 0.00000 -0.00116 -0.00163 2.12569 A5 2.12860 -0.00086 0.00000 -0.00468 -0.00447 2.12412 A6 2.02704 0.00054 0.00000 0.00605 0.00627 2.03330 A7 2.04694 -0.00119 0.00001 0.01160 0.01136 2.05830 A8 2.10547 -0.00224 0.00000 -0.00279 -0.00278 2.10269 A9 2.13012 0.00344 -0.00002 -0.00800 -0.00802 2.12210 A10 2.04022 -0.00085 -0.00001 -0.00881 -0.00972 2.03050 A11 2.12374 0.00491 0.00000 0.01306 0.01228 2.13602 A12 2.11614 -0.00403 0.00002 0.00126 0.00050 2.11663 A13 2.12378 0.00065 0.00001 0.00830 0.00796 2.13174 A14 2.03023 0.00011 -0.00001 -0.00125 -0.00128 2.02895 A15 2.12888 -0.00075 0.00000 -0.00637 -0.00640 2.12248 A16 2.10352 0.00076 0.00000 0.00321 0.00271 2.10623 A17 2.04476 0.00011 0.00000 0.00026 0.00043 2.04519 A18 2.13395 -0.00085 0.00000 -0.00272 -0.00254 2.13140 A19 2.15141 0.00148 0.00002 0.03041 0.02360 2.17501 A20 2.15555 -0.00017 0.00001 0.00475 -0.00207 2.15348 A21 1.97458 -0.00117 -0.00002 -0.02337 -0.03029 1.94429 A22 2.16452 -0.00035 0.00000 -0.01454 -0.01508 2.14943 A23 2.14936 0.00006 0.00000 0.00908 0.00855 2.15790 A24 1.96920 0.00030 0.00000 0.00633 0.00579 1.97498 D1 0.11258 -0.00088 -0.00003 -0.05485 -0.05476 0.05782 D2 -3.00510 -0.00112 -0.00002 -0.06571 -0.06563 -3.07073 D3 -3.09148 -0.00035 -0.00002 -0.02366 -0.02355 -3.11503 D4 0.07403 -0.00059 -0.00001 -0.03452 -0.03442 0.03961 D5 -0.01398 -0.00024 -0.00001 -0.01277 -0.01259 -0.02656 D6 3.08148 0.00006 0.00000 0.00495 0.00515 3.08663 D7 -3.09614 -0.00072 -0.00001 -0.04234 -0.04223 -3.13837 D8 -0.00068 -0.00042 -0.00001 -0.02462 -0.02449 -0.02517 D9 -0.04297 0.00104 0.00004 0.06457 0.06458 0.02161 D10 3.06031 0.00137 0.00006 0.08783 0.08797 -3.13490 D11 3.07602 0.00124 0.00003 0.07470 0.07478 -3.13238 D12 -0.10388 0.00157 0.00005 0.09796 0.09818 -0.00570 D13 -0.11439 0.00006 -0.00002 -0.01018 -0.01015 -0.12454 D14 2.94384 0.00026 0.00004 0.06416 0.06431 3.00815 D15 3.06609 -0.00014 -0.00004 -0.03392 -0.03395 3.03214 D16 -0.15887 0.00006 0.00002 0.04042 0.04051 -0.11835 D17 3.13488 0.00032 -0.00003 0.04469 0.04473 -3.10358 D18 0.01095 -0.00017 -0.00004 -0.02075 -0.02071 -0.00976 D19 -0.04688 0.00056 0.00000 0.06951 0.06943 0.02255 D20 3.11238 0.00007 -0.00002 0.00408 0.00399 3.11637 D21 0.21523 -0.00108 -0.00001 -0.05456 -0.05478 0.16045 D22 -2.95192 -0.00073 0.00000 -0.02492 -0.02500 -2.97692 D23 -2.84339 -0.00174 -0.00007 -0.12916 -0.12896 -2.97235 D24 0.27264 -0.00138 -0.00006 -0.09952 -0.09918 0.17346 D25 0.04107 -0.00114 0.00016 -0.12199 -0.12164 -0.08057 D26 3.11680 0.00165 -0.00011 0.11296 0.11220 -3.05419 D27 3.09569 -0.00076 0.00022 -0.04488 -0.04400 3.05170 D28 -0.11176 0.00203 -0.00004 0.19008 0.18984 0.07807 D29 -0.15451 0.00110 0.00003 0.06704 0.06722 -0.08728 D30 3.03563 0.00075 0.00002 0.04831 0.04850 3.08414 D31 3.01409 0.00071 0.00001 0.03563 0.03578 3.04987 D32 -0.07896 0.00036 0.00001 0.01690 0.01706 -0.06190 Item Value Threshold Converged? Maximum Force 0.016761 0.000450 NO RMS Force 0.002504 0.000300 NO Maximum Displacement 0.161541 0.001800 NO RMS Displacement 0.049006 0.001200 NO Predicted change in Energy=-2.483036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820192 -0.694310 -0.086194 2 6 0 -0.553206 -0.754830 0.367914 3 6 0 0.161232 0.441140 0.826487 4 6 0 -0.563342 1.733786 0.804379 5 6 0 -1.892240 1.727600 0.167612 6 6 0 -2.503253 0.586805 -0.203629 7 1 0 -2.364446 -1.582102 -0.405300 8 1 0 -0.000926 -1.694825 0.402415 9 1 0 -2.355319 2.701897 0.008465 10 1 0 -3.507146 0.578511 -0.626067 11 6 0 -0.032897 2.897117 1.361644 12 1 0 0.898269 2.946576 1.910646 13 6 0 1.435269 0.350929 1.269885 14 1 0 1.989063 1.195075 1.648302 15 1 0 -0.575379 3.824433 1.424281 16 1 0 1.984488 -0.572978 1.321389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347268 0.000000 3 C 2.459324 1.466648 0.000000 4 C 2.875490 2.526621 1.482036 0.000000 5 C 2.436238 2.827648 2.511144 1.473594 0.000000 6 C 1.456577 2.435021 2.860391 2.468785 1.346318 7 H 1.089135 2.136078 3.462637 3.962627 3.391952 8 H 2.132955 1.090776 2.183684 3.497607 3.917294 9 H 3.439410 3.914815 3.480404 2.186756 1.090424 10 H 2.181135 3.389920 3.947883 3.470853 2.135007 11 C 4.264858 3.820333 2.521092 1.394725 2.500127 12 H 4.963210 4.264647 2.827691 2.197952 3.508704 13 C 3.678247 2.447506 1.352002 2.474557 3.765972 14 H 4.592241 3.450313 2.141206 2.741749 4.188142 15 H 4.924442 4.699580 3.513777 2.180649 2.776697 16 H 4.058522 2.716998 2.144207 3.475614 4.653265 6 7 8 9 10 6 C 0.000000 7 H 2.182680 0.000000 8 H 3.440169 2.500268 0.000000 9 H 2.130841 4.303944 5.002952 0.000000 10 H 1.089185 2.454129 4.303418 2.497620 0.000000 11 C 3.726967 5.349918 4.691170 2.694967 4.625726 12 H 4.648552 6.042999 4.962450 3.776770 5.608059 13 C 4.211749 4.580468 2.645801 4.635384 5.298480 14 H 4.896993 5.557251 3.723414 4.881929 5.980068 15 H 4.104757 5.981534 5.642376 2.536298 4.830652 16 H 4.879610 4.786754 2.458642 5.593076 5.939407 11 12 13 14 15 11 C 0.000000 12 H 1.082090 0.000000 13 C 2.940580 2.726963 0.000000 14 H 2.658467 2.080003 1.078179 0.000000 15 H 1.076161 1.782925 4.016438 3.679683 0.000000 16 H 4.014103 3.730195 1.076056 1.798028 5.089275 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 1.877578 0.671040 0.076765 2 6 0 0.742607 1.395751 0.034754 3 6 0 -0.577942 0.760576 -0.026586 4 6 0 -0.637329 -0.720209 -0.013271 5 6 0 0.652529 -1.427106 -0.102940 6 6 0 1.830676 -0.782190 -0.010061 7 1 0 2.859891 1.136192 0.146851 8 1 0 0.758656 2.486407 0.032516 9 1 0 0.601829 -2.505903 -0.253440 10 1 0 2.782893 -1.310792 -0.023714 11 6 0 -1.840198 -1.418697 0.089102 12 1 0 -2.807951 -0.957892 0.237530 13 6 0 -1.699555 1.513896 -0.075596 14 1 0 -2.692262 1.093342 -0.087229 15 1 0 -1.897349 -2.489607 0.178594 16 1 0 -1.695906 2.589885 -0.064109 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2253979 2.3210850 1.3539246 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 186.2990986474 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 -0.000444 0.000540 0.024962 Ang= -2.86 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) = 0.918083614602E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 -0.000143320 -0.001413097 -0.000351488 2 6 -0.000994581 -0.002234203 -0.001626227 3 6 0.013462973 0.004516876 0.005883747 4 6 0.019791761 0.044808180 0.017724709 5 6 0.004616987 0.006134966 0.002999128 6 6 -0.000697554 -0.000433686 -0.001078135 7 1 0.000284068 0.000097981 0.000090205 8 1 -0.000710065 0.000045580 0.000959469 9 1 -0.000645262 -0.000249629 0.001741658 10 1 0.000314744 0.000404296 -0.000334126 11 6 -0.025969246 -0.046805637 -0.012289049 12 1 -0.000903528 -0.003399384 -0.005915317 13 6 -0.009682177 -0.000431726 -0.000262074 14 1 0.001276857 0.000750595 -0.001184431 15 1 -0.000614443 -0.000733739 -0.005289091 16 1 0.000612787 -0.001057375 -0.001068978 ------------------------------------------------------------------- Cartesian Forces: Max 0.046805637 RMS 0.011391302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062328583 RMS 0.007640122 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 8 7 10 9 DE= 2.76D-03 DEPred=-2.48D-03 R=-1.11D+00 Trust test=-1.11D+00 RLast= 4.18D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71450. Iteration 1 RMS(Cart)= 0.03468487 RMS(Int)= 0.00099311 Iteration 2 RMS(Cart)= 0.00121087 RMS(Int)= 0.00028736 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00028735 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54597 0.00092 0.00057 0.00000 0.00060 2.54657 R2 2.75253 0.00168 0.00331 0.00000 0.00333 2.75586 R3 2.05817 -0.00025 0.00016 0.00000 0.00016 2.05833 R4 2.77156 0.00331 0.00764 0.00000 0.00764 2.77921 R5 2.06127 -0.00037 -0.00218 0.00000 -0.00218 2.05908 R6 2.80064 0.00015 0.00368 0.00000 0.00365 2.80429 R7 2.55491 -0.00812 -0.00640 0.00000 -0.00640 2.54852 R8 2.78469 -0.00567 -0.00045 0.00000 -0.00047 2.78422 R9 2.63565 -0.06233 -0.08502 0.00000 -0.08502 2.55063 R10 2.54417 0.00128 0.00395 0.00000 0.00395 2.54812 R11 2.06060 -0.00020 -0.00272 0.00000 -0.00272 2.05788 R12 2.05826 -0.00016 0.00000 0.00000 0.00000 2.05826 R13 2.04485 -0.00393 -0.00292 0.00000 -0.00292 2.04194 R14 2.03365 -0.00063 0.00805 0.00000 0.00805 2.04170 R15 2.03746 0.00083 0.00162 0.00000 0.00162 2.03909 R16 2.03345 0.00117 0.01293 0.00000 0.01293 2.04638 A1 2.10330 0.00011 0.00093 0.00000 0.00107 2.10437 A2 2.13184 -0.00025 0.00027 0.00000 0.00024 2.13208 A3 2.04764 0.00015 -0.00205 0.00000 -0.00208 2.04556 A4 2.12569 0.00009 0.00117 0.00000 0.00126 2.12695 A5 2.12412 -0.00024 0.00320 0.00000 0.00315 2.12728 A6 2.03330 0.00015 -0.00448 0.00000 -0.00452 2.02878 A7 2.05830 -0.00356 -0.00812 0.00000 -0.00807 2.05023 A8 2.10269 -0.00058 0.00199 0.00000 0.00199 2.10467 A9 2.12210 0.00414 0.00573 0.00000 0.00573 2.12783 A10 2.03050 0.00496 0.00695 0.00000 0.00713 2.03763 A11 2.13602 0.00089 -0.00877 0.00000 -0.00862 2.12740 A12 2.11663 -0.00585 -0.00035 0.00000 -0.00019 2.11644 A13 2.13174 -0.00133 -0.00569 0.00000 -0.00562 2.12612 A14 2.02895 0.00057 0.00091 0.00000 0.00092 2.02987 A15 2.12248 0.00076 0.00457 0.00000 0.00458 2.12706 A16 2.10623 -0.00017 -0.00194 0.00000 -0.00184 2.10439 A17 2.04519 0.00047 -0.00031 0.00000 -0.00035 2.04484 A18 2.13140 -0.00029 0.00182 0.00000 0.00178 2.13319 A19 2.17501 -0.00313 -0.01686 0.00000 -0.01548 2.15953 A20 2.15348 -0.00127 0.00148 0.00000 0.00286 2.15634 A21 1.94429 0.00514 0.02164 0.00000 0.02302 1.96731 A22 2.14943 0.00082 0.01078 0.00000 0.01089 2.16032 A23 2.15790 -0.00080 -0.00611 0.00000 -0.00600 2.15191 A24 1.97498 0.00006 -0.00414 0.00000 -0.00403 1.97096 D1 0.05782 -0.00055 0.03912 0.00000 0.03910 0.09692 D2 -3.07073 -0.00071 0.04689 0.00000 0.04687 -3.02386 D3 -3.11503 -0.00016 0.01682 0.00000 0.01680 -3.09823 D4 0.03961 -0.00033 0.02459 0.00000 0.02457 0.06418 D5 -0.02656 -0.00008 0.00899 0.00000 0.00896 -0.01761 D6 3.08663 0.00034 -0.00368 0.00000 -0.00372 3.08291 D7 -3.13837 -0.00044 0.03017 0.00000 0.03015 -3.10822 D8 -0.02517 -0.00002 0.01750 0.00000 0.01747 -0.00770 D9 0.02161 0.00018 -0.04614 0.00000 -0.04614 -0.02453 D10 -3.13490 0.00048 -0.06286 0.00000 -0.06287 3.08541 D11 -3.13238 0.00034 -0.05343 0.00000 -0.05344 3.09736 D12 -0.00570 0.00064 -0.07015 0.00000 -0.07018 -0.07588 D13 -0.12454 0.00011 0.00725 0.00000 0.00724 -0.11730 D14 3.00815 0.00004 -0.04595 0.00000 -0.04597 2.96218 D15 3.03214 -0.00015 0.02426 0.00000 0.02425 3.05639 D16 -0.11835 -0.00022 -0.02895 0.00000 -0.02896 -0.14732 D17 -3.10358 -0.00154 -0.03196 0.00000 -0.03197 -3.13555 D18 -0.00976 0.00076 0.01480 0.00000 0.01478 0.00502 D19 0.02255 -0.00130 -0.04961 0.00000 -0.04959 -0.02704 D20 3.11637 0.00100 -0.00285 0.00000 -0.00284 3.11353 D21 0.16045 -0.00062 0.03914 0.00000 0.03918 0.19963 D22 -2.97692 -0.00080 0.01786 0.00000 0.01788 -2.95904 D23 -2.97235 -0.00058 0.09214 0.00000 0.09209 -2.88026 D24 0.17346 -0.00077 0.07087 0.00000 0.07079 0.24425 D25 -0.08057 0.00303 0.08691 0.00000 0.08696 0.00639 D26 -3.05419 -0.00335 -0.08017 0.00000 -0.08012 -3.13431 D27 3.05170 0.00301 0.03144 0.00000 0.03139 3.08308 D28 0.07807 -0.00336 -0.13564 0.00000 -0.13568 -0.05761 D29 -0.08728 0.00091 -0.04803 0.00000 -0.04806 -0.13535 D30 3.08414 0.00046 -0.03466 0.00000 -0.03469 3.04944 D31 3.04987 0.00111 -0.02556 0.00000 -0.02559 3.02428 D32 -0.06190 0.00066 -0.01219 0.00000 -0.01222 -0.07412 Item Value Threshold Converged? Maximum Force 0.062329 0.000450 NO RMS Force 0.007640 0.000300 NO Maximum Displacement 0.115169 0.001800 NO RMS Displacement 0.034967 0.001200 NO Predicted change in Energy=-3.281515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821448 -0.686587 -0.067692 2 6 0 -0.541602 -0.741982 0.350533 3 6 0 0.174032 0.453750 0.820668 4 6 0 -0.556587 1.745033 0.789923 5 6 0 -1.882923 1.741350 0.148392 6 6 0 -2.509675 0.594058 -0.181924 7 1 0 -2.368518 -1.575392 -0.379365 8 1 0 0.027134 -1.671353 0.341470 9 1 0 -2.335849 2.715656 -0.029022 10 1 0 -3.523961 0.579782 -0.578586 11 6 0 -0.068627 2.854738 1.383419 12 1 0 0.874225 2.888245 1.910189 13 6 0 1.433192 0.358100 1.294096 14 1 0 2.003324 1.199436 1.656625 15 1 0 -0.580520 3.806199 1.383201 16 1 0 1.977778 -0.576208 1.350302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347585 0.000000 3 C 2.464040 1.470692 0.000000 4 C 2.871959 2.525576 1.483968 0.000000 5 C 2.438309 2.829654 2.518121 1.473343 0.000000 6 C 1.458340 2.437586 2.868303 2.466532 1.348409 7 H 1.089221 2.136573 3.467284 3.959236 3.393392 8 H 2.134112 1.089620 2.183409 3.494787 3.915628 9 H 3.441127 3.913904 3.483919 2.185989 1.088985 10 H 2.182488 3.391871 3.955875 3.469284 2.137930 11 C 4.209404 3.771864 2.477966 1.349737 2.461014 12 H 4.894700 4.197099 2.757551 2.146894 3.467154 13 C 3.679473 2.449552 1.348617 2.477296 3.771291 14 H 4.599916 3.457113 2.145036 2.757171 4.203731 15 H 4.881609 4.664104 3.482054 2.144984 2.735800 16 H 4.056724 2.715565 2.143554 3.482124 4.660544 6 7 8 9 10 6 C 0.000000 7 H 2.182985 0.000000 8 H 3.441137 2.503590 0.000000 9 H 2.134191 4.305450 4.996678 0.000000 10 H 1.089184 2.453470 4.303997 2.505112 0.000000 11 C 3.676913 5.293672 4.645463 2.674813 4.578670 12 H 4.592495 5.973399 4.895751 3.754317 5.555811 13 C 4.216694 4.581688 2.646351 4.638359 5.303720 14 H 4.910591 5.563985 3.725103 4.895788 5.994249 15 H 4.060678 5.938442 5.608745 2.502965 4.787715 16 H 4.884104 4.783347 2.453996 5.598774 5.943572 11 12 13 14 15 11 C 0.000000 12 H 1.080546 0.000000 13 C 2.914900 2.663390 0.000000 14 H 2.666017 2.047250 1.079038 0.000000 15 H 1.080422 1.799066 3.994040 3.680519 0.000000 16 H 3.995030 3.678823 1.082896 1.802054 5.074590 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 1.844864 0.731293 0.094342 2 6 0 0.687779 1.417208 0.012729 3 6 0 -0.615434 0.737753 -0.041239 4 6 0 -0.614505 -0.746200 -0.034758 5 6 0 0.698034 -1.408893 -0.128678 6 6 0 1.851508 -0.724650 0.011030 7 1 0 2.809966 1.229848 0.174478 8 1 0 0.666079 2.505513 -0.036201 9 1 0 0.684517 -2.484130 -0.300640 10 1 0 2.821838 -1.219150 0.026889 11 6 0 -1.749510 -1.459304 0.123470 12 1 0 -2.725716 -1.013399 0.249048 13 6 0 -1.760545 1.449948 -0.057571 14 1 0 -2.743132 1.005299 -0.091232 15 1 0 -1.778933 -2.539214 0.138918 16 1 0 -1.787771 2.532310 -0.037208 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2395951 2.3437439 1.3656439 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 186.6882317530 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000143 0.000167 0.007277 Ang= -0.83 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.000301 -0.000374 -0.017686 Ang= 2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.884623571984E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 0.000607010 -0.000337541 -0.000942442 2 6 -0.000277350 -0.000248188 -0.001145754 3 6 0.007996587 -0.000569422 0.004133098 4 6 0.001728508 0.006086822 0.003952603 5 6 0.000058784 0.000495884 0.000935423 6 6 0.001054228 0.001406633 -0.000592995 7 1 0.000366976 0.000126450 0.000200339 8 1 -0.001035145 -0.000732101 0.001768601 9 1 -0.001089116 0.000020770 0.001475119 10 1 0.000627118 0.000496011 -0.000505503 11 6 -0.004456455 -0.003858877 -0.005029508 12 1 -0.000335850 -0.000338440 -0.000675933 13 6 -0.003930860 -0.003178292 -0.002942049 14 1 -0.000019882 0.000164530 -0.000092765 15 1 -0.000260598 -0.001115380 -0.000124905 16 1 -0.001033955 0.001581142 -0.000413328 ------------------------------------------------------------------- Cartesian Forces: Max 0.007996587 RMS 0.002298675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008758324 RMS 0.001704271 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 11 ITU= 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00266 0.01198 0.01305 0.01716 Eigenvalues --- 0.02126 0.02155 0.02159 0.02164 0.02168 Eigenvalues --- 0.02246 0.02370 0.04509 0.13203 0.15403 Eigenvalues --- 0.15868 0.15976 0.15992 0.15999 0.16079 Eigenvalues --- 0.16215 0.18641 0.21693 0.21951 0.24030 Eigenvalues --- 0.25031 0.33675 0.33713 0.33721 0.33743 Eigenvalues --- 0.35906 0.37183 0.37651 0.41819 0.44363 Eigenvalues --- 0.45447 0.45966 0.46582 0.52272 0.53288 Eigenvalues --- 0.59529 0.79101 RFO step: Lambda=-1.60757268D-03 EMin= 2.39643392D-03 Quartic linear search produced a step of -0.00086. Iteration 1 RMS(Cart)= 0.05071405 RMS(Int)= 0.00123860 Iteration 2 RMS(Cart)= 0.00157972 RMS(Int)= 0.00021318 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00021318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54657 -0.00051 0.00000 -0.00284 -0.00285 2.54372 R2 2.75586 0.00036 0.00000 0.00013 0.00010 2.75596 R3 2.05833 -0.00034 0.00000 -0.00143 -0.00143 2.05690 R4 2.77921 0.00101 0.00000 0.00410 0.00414 2.78334 R5 2.05908 0.00007 0.00000 0.00088 0.00088 2.05996 R6 2.80429 0.00374 0.00000 0.01471 0.01475 2.81904 R7 2.54852 -0.00576 0.00000 -0.01271 -0.01271 2.53580 R8 2.78422 -0.00134 0.00000 0.00100 0.00099 2.78521 R9 2.55063 -0.00876 -0.00003 -0.00925 -0.00928 2.54136 R10 2.54812 -0.00195 0.00000 -0.00754 -0.00757 2.54056 R11 2.05788 0.00023 0.00000 0.00148 0.00148 2.05936 R12 2.05826 -0.00041 0.00000 -0.00151 -0.00151 2.05675 R13 2.04194 -0.00063 0.00000 0.00004 0.00004 2.04197 R14 2.04170 -0.00086 0.00000 0.00084 0.00084 2.04254 R15 2.03909 0.00009 0.00000 0.00040 0.00040 2.03949 R16 2.04638 -0.00191 0.00000 -0.00314 -0.00314 2.04324 A1 2.10437 0.00041 0.00000 0.00200 0.00146 2.10582 A2 2.13208 -0.00049 0.00000 -0.00207 -0.00199 2.13008 A3 2.04556 0.00011 0.00000 0.00142 0.00150 2.04706 A4 2.12695 0.00025 0.00000 0.00565 0.00527 2.13222 A5 2.12728 -0.00068 0.00000 -0.00704 -0.00689 2.12039 A6 2.02878 0.00044 0.00000 0.00162 0.00177 2.03056 A7 2.05023 -0.00188 0.00000 -0.00742 -0.00777 2.04246 A8 2.10467 -0.00175 0.00000 -0.01172 -0.01164 2.09303 A9 2.12783 0.00363 0.00000 0.01973 0.01981 2.14765 A10 2.03763 0.00085 0.00000 0.00233 0.00173 2.03936 A11 2.12740 0.00370 0.00000 0.02596 0.02592 2.15332 A12 2.11644 -0.00453 0.00000 -0.02609 -0.02615 2.09029 A13 2.12612 0.00008 0.00000 0.00598 0.00548 2.13160 A14 2.02987 0.00025 0.00000 -0.00108 -0.00090 2.02897 A15 2.12706 -0.00032 0.00000 -0.00463 -0.00445 2.12261 A16 2.10439 0.00048 0.00000 0.00246 0.00195 2.10634 A17 2.04484 0.00022 0.00000 0.00159 0.00176 2.04660 A18 2.13319 -0.00069 0.00000 -0.00329 -0.00313 2.13006 A19 2.15953 -0.00008 -0.00001 0.00799 0.00795 2.16748 A20 2.15634 -0.00068 0.00000 -0.00398 -0.00402 2.15233 A21 1.96731 0.00077 0.00001 -0.00399 -0.00402 1.96329 A22 2.16032 -0.00004 0.00000 0.00086 0.00072 2.16104 A23 2.15191 -0.00020 0.00000 0.00084 0.00069 2.15260 A24 1.97096 0.00023 0.00000 -0.00167 -0.00182 1.96914 D1 0.09692 -0.00080 0.00001 -0.05065 -0.05086 0.04606 D2 -3.02386 -0.00102 0.00002 -0.06408 -0.06415 -3.08801 D3 -3.09823 -0.00030 0.00001 -0.01989 -0.02004 -3.11827 D4 0.06418 -0.00051 0.00001 -0.03332 -0.03333 0.03085 D5 -0.01761 -0.00018 0.00000 -0.01144 -0.01152 -0.02913 D6 3.08291 0.00016 0.00000 0.00909 0.00922 3.09213 D7 -3.10822 -0.00065 0.00001 -0.04062 -0.04081 3.13416 D8 -0.00770 -0.00030 0.00001 -0.02008 -0.02007 -0.02777 D9 -0.02453 0.00078 -0.00002 0.05571 0.05576 0.03123 D10 3.08541 0.00111 -0.00002 0.07682 0.07674 -3.12104 D11 3.09736 0.00097 -0.00002 0.06832 0.06830 -3.11753 D12 -0.07588 0.00130 -0.00002 0.08942 0.08928 0.01340 D13 -0.11730 0.00009 0.00000 -0.00238 -0.00241 -0.11971 D14 2.96218 0.00019 -0.00002 0.03641 0.03704 2.99922 D15 3.05639 -0.00013 0.00001 -0.02317 -0.02347 3.03292 D16 -0.14732 -0.00004 -0.00001 0.01562 0.01598 -0.13134 D17 -3.13555 -0.00021 -0.00001 0.02467 0.02455 -3.11100 D18 0.00502 0.00010 0.00001 0.05861 0.05850 0.06352 D19 -0.02704 0.00003 -0.00002 0.04620 0.04629 0.01925 D20 3.11353 0.00033 0.00000 0.08014 0.08025 -3.08941 D21 0.19963 -0.00098 0.00001 -0.05740 -0.05741 0.14222 D22 -2.95904 -0.00077 0.00001 -0.03984 -0.03993 -2.99897 D23 -2.88026 -0.00138 0.00003 -0.09790 -0.09731 -2.97757 D24 0.24425 -0.00117 0.00002 -0.08035 -0.07982 0.16443 D25 0.00639 0.00013 0.00003 0.02379 0.02383 0.03022 D26 -3.13431 0.00010 -0.00003 0.00783 0.00781 -3.12650 D27 3.08308 0.00044 0.00001 0.06543 0.06543 -3.13467 D28 -0.05761 0.00040 -0.00005 0.04947 0.04941 -0.00820 D29 -0.13535 0.00107 -0.00002 0.06618 0.06634 -0.06901 D30 3.04944 0.00069 -0.00001 0.04446 0.04446 3.09391 D31 3.02428 0.00085 -0.00001 0.04761 0.04788 3.07215 D32 -0.07412 0.00046 0.00000 0.02589 0.02600 -0.04812 Item Value Threshold Converged? Maximum Force 0.008758 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.161878 0.001800 NO RMS Displacement 0.050695 0.001200 NO Predicted change in Energy=-8.758084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807493 -0.680543 -0.089723 2 6 0 -0.548245 -0.747255 0.381206 3 6 0 0.176894 0.444995 0.852470 4 6 0 -0.560666 1.741411 0.825989 5 6 0 -1.889019 1.738541 0.187429 6 6 0 -2.491171 0.602480 -0.205259 7 1 0 -2.349126 -1.565918 -0.417589 8 1 0 -0.006829 -1.692265 0.427132 9 1 0 -2.359586 2.711734 0.049395 10 1 0 -3.490321 0.597884 -0.636832 11 6 0 -0.084030 2.875020 1.370333 12 1 0 0.880603 2.959457 1.849890 13 6 0 1.439862 0.330358 1.291141 14 1 0 2.019594 1.155708 1.675182 15 1 0 -0.625137 3.810654 1.362474 16 1 0 1.994641 -0.597436 1.268989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346079 0.000000 3 C 2.468269 1.472881 0.000000 4 C 2.873841 2.528130 1.491773 0.000000 5 C 2.436273 2.830973 2.526566 1.473869 0.000000 6 C 1.458393 2.437352 2.874397 2.467283 1.344405 7 H 1.088464 2.133415 3.469525 3.960240 3.390752 8 H 2.129110 1.090084 2.186903 3.500850 3.920526 9 H 3.439724 3.918630 3.495249 2.186490 1.089767 10 H 2.183029 3.391403 3.961043 3.468484 2.131824 11 C 4.212376 3.783483 2.498256 1.344828 2.439023 12 H 4.923165 4.235369 2.795097 2.146920 3.453291 13 C 3.670698 2.437581 1.341888 2.491897 3.779234 14 H 4.597097 3.448107 2.139512 2.778834 4.222601 15 H 4.865973 4.662975 3.497287 2.138631 2.696624 16 H 4.038468 2.697568 2.136435 3.492284 4.659332 6 7 8 9 10 6 C 0.000000 7 H 2.183394 0.000000 8 H 3.440599 2.493166 0.000000 9 H 2.128642 4.303080 5.007330 0.000000 10 H 1.088383 2.456101 4.302501 2.493558 0.000000 11 C 3.666232 5.296156 4.664298 2.636227 4.562552 12 H 4.598678 6.004301 4.944723 3.715101 5.555699 13 C 4.215007 4.568595 2.632571 4.652816 5.300506 14 H 4.918244 5.556317 3.711464 4.923578 6.001312 15 H 4.028927 5.920160 5.615985 2.437235 4.746409 16 H 4.871931 4.759287 2.431718 5.603330 5.928385 11 12 13 14 15 11 C 0.000000 12 H 1.080565 0.000000 13 C 2.967124 2.745384 0.000000 14 H 2.733899 2.140405 1.079249 0.000000 15 H 1.080865 1.797043 4.047440 3.760470 0.000000 16 H 4.048345 3.772269 1.081236 1.799758 5.128668 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 1.844882 0.725626 0.067830 2 6 0 0.689492 1.415756 0.040930 3 6 0 -0.621755 0.747628 -0.019184 4 6 0 -0.623536 -0.744103 -0.008134 5 6 0 0.687453 -1.411936 -0.095294 6 6 0 1.843680 -0.730137 -0.019706 7 1 0 2.811951 1.220790 0.133747 8 1 0 0.676799 2.505666 0.055699 9 1 0 0.669611 -2.493763 -0.225387 10 1 0 2.810716 -1.229125 -0.040469 11 6 0 -1.742625 -1.481812 0.101359 12 1 0 -2.738887 -1.068081 0.163901 13 6 0 -1.744794 1.480475 -0.067992 14 1 0 -2.737628 1.057699 -0.085885 15 1 0 -1.741639 -2.562463 0.122845 16 1 0 -1.747706 2.560291 -0.123309 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1920165 2.3632020 1.3616366 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 186.6148187969 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000528 -0.000091 0.001525 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877188574034E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 -0.000660609 -0.000183643 -0.000332038 2 6 0.000398295 -0.000211624 -0.000890674 3 6 -0.002443234 0.002994852 0.000494081 4 6 0.001730764 -0.000516618 0.001643794 5 6 0.001238758 0.002158454 0.000857127 6 6 -0.001057856 -0.002084727 -0.001260460 7 1 -0.000031749 -0.000118075 -0.000094852 8 1 -0.000276307 -0.000163321 0.000783197 9 1 -0.000778528 0.000057062 0.001198657 10 1 -0.000086270 0.000014381 -0.000528463 11 6 0.000993801 -0.001385391 -0.001884809 12 1 -0.000834750 -0.001163949 0.000331319 13 6 0.002567277 0.000656127 -0.001628037 14 1 0.000111724 0.000369782 -0.000183939 15 1 0.000070470 -0.000660006 -0.000157989 16 1 -0.000941786 0.000236694 0.001653086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994852 RMS 0.001140145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003968484 RMS 0.000994940 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 Update second derivatives using D2CorX and points 8 7 10 9 11 12 DE= -7.43D-04 DEPred=-8.76D-04 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 1.0091D+00 8.8549D-01 Trust test= 8.49D-01 RLast= 2.95D-01 DXMaxT set to 8.85D-01 ITU= 1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00307 0.00960 0.01279 0.01707 Eigenvalues --- 0.02119 0.02156 0.02158 0.02159 0.02179 Eigenvalues --- 0.02250 0.02327 0.04596 0.13220 0.15543 Eigenvalues --- 0.15946 0.15994 0.16000 0.16002 0.16090 Eigenvalues --- 0.16254 0.20051 0.21733 0.21988 0.24822 Eigenvalues --- 0.25605 0.33681 0.33713 0.33726 0.33757 Eigenvalues --- 0.36656 0.37171 0.38089 0.41897 0.44554 Eigenvalues --- 0.45627 0.46111 0.49605 0.52259 0.53785 Eigenvalues --- 0.59478 0.72219 RFO step: Lambda=-1.46665315D-03 EMin= 2.46604227D-03 Quartic linear search produced a step of -0.06727. Iteration 1 RMS(Cart)= 0.05288258 RMS(Int)= 0.02093828 Iteration 2 RMS(Cart)= 0.02168191 RMS(Int)= 0.00272936 Iteration 3 RMS(Cart)= 0.00121515 RMS(Int)= 0.00244511 Iteration 4 RMS(Cart)= 0.00000350 RMS(Int)= 0.00244510 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00244510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54372 0.00098 0.00019 0.00062 0.00086 2.54458 R2 2.75596 0.00024 -0.00001 -0.00065 -0.00065 2.75531 R3 2.05690 0.00014 0.00010 -0.00049 -0.00039 2.05651 R4 2.78334 0.00098 -0.00028 0.00052 0.00029 2.78363 R5 2.05996 0.00004 -0.00006 0.00131 0.00125 2.06121 R6 2.81904 -0.00397 -0.00099 0.00155 0.00056 2.81961 R7 2.53580 0.00148 0.00086 -0.01108 -0.01023 2.52557 R8 2.78521 0.00029 -0.00007 -0.00107 -0.00119 2.78402 R9 2.54136 -0.00332 0.00062 -0.01402 -0.01340 2.52796 R10 2.54056 0.00282 0.00051 -0.00015 0.00031 2.54086 R11 2.05936 0.00024 -0.00010 0.00243 0.00233 2.06169 R12 2.05675 0.00029 0.00010 -0.00006 0.00005 2.05679 R13 2.04197 -0.00069 0.00000 -0.00172 -0.00173 2.04025 R14 2.04254 -0.00061 -0.00006 -0.00412 -0.00417 2.03837 R15 2.03949 0.00028 -0.00003 0.00034 0.00031 2.03980 R16 2.04324 -0.00072 0.00021 -0.00821 -0.00800 2.03524 A1 2.10582 -0.00034 -0.00010 -0.00025 -0.00107 2.10476 A2 2.13008 0.00014 0.00013 -0.00083 -0.00058 2.12951 A3 2.04706 0.00019 -0.00010 0.00178 0.00179 2.04886 A4 2.13222 0.00002 -0.00035 0.00270 0.00181 2.13403 A5 2.12039 -0.00001 0.00046 -0.00474 -0.00405 2.11634 A6 2.03056 -0.00001 -0.00012 0.00213 0.00224 2.03280 A7 2.04246 0.00042 0.00052 -0.00264 -0.00265 2.03980 A8 2.09303 0.00154 0.00078 -0.00536 -0.00431 2.08872 A9 2.14765 -0.00196 -0.00133 0.00808 0.00701 2.15466 A10 2.03936 0.00103 -0.00012 0.00250 0.00164 2.04100 A11 2.15332 -0.00275 -0.00174 0.01258 0.01106 2.16438 A12 2.09029 0.00171 0.00176 -0.01448 -0.01249 2.07780 A13 2.13160 -0.00051 -0.00037 0.00367 0.00258 2.13419 A14 2.02897 0.00034 0.00006 -0.00008 0.00033 2.02930 A15 2.12261 0.00017 0.00030 -0.00360 -0.00295 2.11966 A16 2.10634 -0.00057 -0.00013 0.00082 -0.00009 2.10625 A17 2.04660 0.00026 -0.00012 0.00147 0.00156 2.04816 A18 2.13006 0.00032 0.00021 -0.00174 -0.00132 2.12874 A19 2.16748 -0.00103 -0.00053 0.00467 0.00414 2.17162 A20 2.15233 0.00020 0.00027 -0.00292 -0.00266 2.14967 A21 1.96329 0.00084 0.00027 -0.00169 -0.00142 1.96187 A22 2.16104 -0.00024 -0.00005 -0.00131 -0.01307 2.14797 A23 2.15260 0.00017 -0.00005 0.00503 -0.00673 2.14586 A24 1.96914 0.00010 0.00012 0.00386 -0.00810 1.96104 D1 0.04606 -0.00037 0.00342 -0.06460 -0.06118 -0.01512 D2 -3.08801 -0.00045 0.00432 -0.08029 -0.07593 3.11925 D3 -3.11827 -0.00016 0.00135 -0.02714 -0.02582 3.13910 D4 0.03085 -0.00024 0.00224 -0.04282 -0.04056 -0.00971 D5 -0.02913 -0.00008 0.00077 -0.01489 -0.01412 -0.04325 D6 3.09213 0.00017 -0.00062 0.01475 0.01416 3.10630 D7 3.13416 -0.00028 0.00275 -0.05059 -0.04787 3.08629 D8 -0.02777 -0.00002 0.00135 -0.02095 -0.01958 -0.04735 D9 0.03123 0.00036 -0.00375 0.07006 0.06633 0.09756 D10 -3.12104 0.00034 -0.00516 0.07848 0.07337 -3.04767 D11 -3.11753 0.00043 -0.00459 0.08495 0.08039 -3.03714 D12 0.01340 0.00041 -0.00601 0.09338 0.08742 0.10082 D13 -0.11971 0.00004 0.00016 -0.00186 -0.00166 -0.12136 D14 2.99922 -0.00002 -0.00249 0.02880 0.02649 3.02571 D15 3.03292 0.00003 0.00158 -0.01048 -0.00890 3.02401 D16 -0.13134 -0.00002 -0.00107 0.02018 0.01924 -0.11210 D17 -3.11100 -0.00023 -0.00165 -0.01649 -0.01940 -3.13040 D18 0.06352 -0.00151 -0.00394 -0.32254 -0.32526 -0.26173 D19 0.01925 -0.00024 -0.00311 -0.00761 -0.01194 0.00731 D20 -3.08941 -0.00152 -0.00540 -0.31366 -0.31780 2.87597 D21 0.14222 -0.00055 0.00386 -0.07484 -0.07099 0.07123 D22 -2.99897 -0.00066 0.00269 -0.06528 -0.06263 -3.06160 D23 -2.97757 -0.00044 0.00655 -0.10469 -0.09799 -3.07556 D24 0.16443 -0.00055 0.00537 -0.09513 -0.08963 0.07480 D25 0.03022 -0.00074 -0.00160 -0.01263 -0.01421 0.01601 D26 -3.12650 0.00002 -0.00053 -0.00708 -0.00759 -3.13408 D27 -3.13467 -0.00081 -0.00440 0.01910 0.01467 -3.12000 D28 -0.00820 -0.00004 -0.00332 0.02465 0.02130 0.01310 D29 -0.06901 0.00067 -0.00446 0.08571 0.08126 0.01225 D30 3.09391 0.00041 -0.00299 0.05460 0.05161 -3.13767 D31 3.07215 0.00079 -0.00322 0.07565 0.07247 -3.13856 D32 -0.04812 0.00053 -0.00175 0.04453 0.04282 -0.00529 Item Value Threshold Converged? Maximum Force 0.003968 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.335986 0.001800 NO RMS Displacement 0.066523 0.001200 NO Predicted change in Energy=-9.338236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789453 -0.673565 -0.131250 2 6 0 -0.543107 -0.746365 0.373205 3 6 0 0.189084 0.445269 0.835518 4 6 0 -0.559038 1.736219 0.841727 5 6 0 -1.903601 1.731382 0.239595 6 6 0 -2.479234 0.607725 -0.222900 7 1 0 -2.325667 -1.556459 -0.473704 8 1 0 -0.024960 -1.701696 0.465888 9 1 0 -2.409460 2.696175 0.179955 10 1 0 -3.471512 0.610589 -0.670122 11 6 0 -0.079129 2.876705 1.350178 12 1 0 0.899588 2.983191 1.793374 13 6 0 1.461870 0.329476 1.226384 14 1 0 2.046349 1.163472 1.584118 15 1 0 -0.634784 3.801225 1.353476 16 1 0 1.923028 -0.618520 1.446786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346534 0.000000 3 C 2.470029 1.473034 0.000000 4 C 2.875355 2.526458 1.492072 0.000000 5 C 2.436048 2.829846 2.527557 1.473239 0.000000 6 C 1.458048 2.436697 2.875163 2.468619 1.344567 7 H 1.088256 2.133313 3.470584 3.961447 3.390699 8 H 2.127690 1.090745 2.189041 3.499394 3.920017 9 H 3.440408 3.920677 3.499825 2.187126 1.090998 10 H 2.183749 3.391963 3.961597 3.469183 2.131222 11 C 4.210018 3.781057 2.499739 1.337738 2.423604 12 H 4.930212 4.243565 2.804167 2.142000 3.440802 13 C 3.663382 2.430079 1.336476 2.492180 3.776968 14 H 4.585910 3.437888 2.127357 2.768976 4.210982 15 H 4.854011 4.652947 3.494207 2.128820 2.671119 16 H 4.034320 2.692720 2.124112 3.474412 4.649993 6 7 8 9 10 6 C 0.000000 7 H 2.184074 0.000000 8 H 3.439669 2.489414 0.000000 9 H 2.128094 4.303393 5.010876 0.000000 10 H 1.088408 2.459195 4.303012 2.490031 0.000000 11 C 3.658326 5.293998 4.663332 2.613897 4.552489 12 H 4.596154 6.012515 4.956327 3.692601 5.550186 13 C 4.208343 4.559878 2.629578 4.656553 5.292828 14 H 4.904597 5.545014 3.708092 4.916817 5.986157 15 H 4.010660 5.907830 5.607303 2.397449 4.724630 16 H 4.865330 4.755987 2.435177 5.600225 5.923940 11 12 13 14 15 11 C 0.000000 12 H 1.079652 0.000000 13 C 2.979661 2.771253 0.000000 14 H 2.739991 2.161071 1.079415 0.000000 15 H 1.078658 1.793596 4.057728 3.768211 0.000000 16 H 4.029213 3.760302 1.077004 1.791525 5.107373 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 1.846412 0.722145 0.035584 2 6 0 0.691083 1.413501 0.055464 3 6 0 -0.622831 0.751773 -0.019223 4 6 0 -0.629307 -0.739991 0.010360 5 6 0 0.679193 -1.414435 -0.047821 6 6 0 1.838718 -0.733742 -0.043390 7 1 0 2.814932 1.215549 0.088707 8 1 0 0.683771 2.501308 0.135134 9 1 0 0.658888 -2.503813 -0.103677 10 1 0 2.802603 -1.237101 -0.090165 11 6 0 -1.740119 -1.482198 0.079422 12 1 0 -2.741889 -1.080481 0.106419 13 6 0 -1.732481 1.491789 -0.104203 14 1 0 -2.722829 1.065051 -0.151564 15 1 0 -1.728632 -2.560447 0.106801 16 1 0 -1.750862 2.546875 0.111189 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1853076 2.3743635 1.3633938 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 186.7279098413 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000080 -0.000025 0.001165 Ang= -0.13 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) = 0.898833613050E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 -0.000155469 -0.000065817 0.000608454 2 6 -0.001739821 -0.001551211 0.001298829 3 6 -0.009524838 0.002925171 -0.004678763 4 6 -0.000000672 -0.006182022 -0.006835595 5 6 -0.000556560 0.001300802 -0.000424870 6 6 -0.001471068 -0.001836428 -0.000608153 7 1 0.000003797 -0.000054292 -0.000480922 8 1 0.000503979 0.000461281 -0.000738369 9 1 -0.000082150 -0.000310223 0.000183281 10 1 -0.000212516 -0.000154413 -0.000225173 11 6 0.005279474 0.004369262 0.002935222 12 1 0.000075398 -0.001016894 0.000457133 13 6 0.000813350 0.001639129 0.020503810 14 1 0.002696535 0.001203066 -0.003697652 15 1 -0.000486753 0.001013121 0.000272729 16 1 0.004857315 -0.001740531 -0.008569962 ------------------------------------------------------------------- Cartesian Forces: Max 0.020503810 RMS 0.004152311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010281771 RMS 0.002485181 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 11 13 12 DE= 2.16D-03 DEPred=-9.34D-04 R=-2.32D+00 Trust test=-2.32D+00 RLast= 5.41D-01 DXMaxT set to 4.43D-01 ITU= -1 1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79611. Iteration 1 RMS(Cart)= 0.04616280 RMS(Int)= 0.01011666 Iteration 2 RMS(Cart)= 0.01045203 RMS(Int)= 0.00049019 Iteration 3 RMS(Cart)= 0.00029429 RMS(Int)= 0.00039454 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00039454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54458 0.00048 -0.00068 0.00000 -0.00069 2.54389 R2 2.75531 0.00036 0.00052 0.00000 0.00052 2.75583 R3 2.05651 0.00019 0.00031 0.00000 0.00031 2.05682 R4 2.78363 0.00150 -0.00023 0.00000 -0.00024 2.78339 R5 2.06121 -0.00023 -0.00099 0.00000 -0.00099 2.06022 R6 2.81961 -0.00407 -0.00045 0.00000 -0.00045 2.81916 R7 2.52557 0.01028 0.00814 0.00000 0.00814 2.53372 R8 2.78402 0.00218 0.00095 0.00000 0.00096 2.78497 R9 2.52796 0.00686 0.01067 0.00000 0.01067 2.53863 R10 2.54086 0.00264 -0.00024 0.00000 -0.00024 2.54063 R11 2.06169 -0.00025 -0.00185 0.00000 -0.00185 2.05984 R12 2.05679 0.00029 -0.00004 0.00000 -0.00004 2.05676 R13 2.04025 0.00016 0.00137 0.00000 0.00137 2.04162 R14 2.03837 0.00112 0.00332 0.00000 0.00332 2.04169 R15 2.03980 0.00116 -0.00025 0.00000 -0.00025 2.03955 R16 2.03524 0.00186 0.00637 0.00000 0.00637 2.04161 A1 2.10476 -0.00005 0.00085 0.00000 0.00097 2.10573 A2 2.12951 0.00011 0.00046 0.00000 0.00044 2.12995 A3 2.04886 -0.00005 -0.00143 0.00000 -0.00145 2.04741 A4 2.13403 -0.00003 -0.00144 0.00000 -0.00135 2.13268 A5 2.11634 0.00036 0.00322 0.00000 0.00319 2.11952 A6 2.03280 -0.00032 -0.00178 0.00000 -0.00182 2.03098 A7 2.03980 0.00076 0.00211 0.00000 0.00221 2.04201 A8 2.08872 0.00251 0.00343 0.00000 0.00339 2.09211 A9 2.15466 -0.00327 -0.00558 0.00000 -0.00563 2.14903 A10 2.04100 0.00050 -0.00130 0.00000 -0.00118 2.03982 A11 2.16438 -0.00520 -0.00881 0.00000 -0.00884 2.15554 A12 2.07780 0.00470 0.00994 0.00000 0.00991 2.08770 A13 2.13419 -0.00057 -0.00206 0.00000 -0.00194 2.13225 A14 2.02930 0.00041 -0.00026 0.00000 -0.00032 2.02898 A15 2.11966 0.00016 0.00235 0.00000 0.00229 2.12195 A16 2.10625 -0.00054 0.00007 0.00000 0.00020 2.10645 A17 2.04816 0.00009 -0.00124 0.00000 -0.00128 2.04688 A18 2.12874 0.00045 0.00105 0.00000 0.00101 2.12976 A19 2.17162 -0.00139 -0.00329 0.00000 -0.00329 2.16832 A20 2.14967 0.00092 0.00212 0.00000 0.00212 2.15178 A21 1.96187 0.00048 0.00113 0.00000 0.00113 1.96301 A22 2.14797 0.00108 0.01041 0.00000 0.01233 2.16030 A23 2.14586 0.00231 0.00536 0.00000 0.00728 2.15315 A24 1.96104 -0.00077 0.00645 0.00000 0.00837 1.96941 D1 -0.01512 0.00020 0.04871 0.00000 0.04871 0.03359 D2 3.11925 0.00059 0.06044 0.00000 0.06044 -3.10349 D3 3.13910 -0.00016 0.02055 0.00000 0.02056 -3.12353 D4 -0.00971 0.00024 0.03229 0.00000 0.03228 0.02257 D5 -0.04325 0.00024 0.01124 0.00000 0.01124 -0.03200 D6 3.10630 -0.00004 -0.01128 0.00000 -0.01128 3.09501 D7 3.08629 0.00058 0.03811 0.00000 0.03811 3.12440 D8 -0.04735 0.00030 0.01559 0.00000 0.01559 -0.03177 D9 0.09756 -0.00049 -0.05281 0.00000 -0.05282 0.04474 D10 -3.04767 0.00041 -0.05841 0.00000 -0.05842 -3.10609 D11 -3.03714 -0.00086 -0.06400 0.00000 -0.06400 -3.10114 D12 0.10082 0.00003 -0.06960 0.00000 -0.06960 0.03121 D13 -0.12136 0.00051 0.00132 0.00000 0.00131 -0.12005 D14 3.02571 0.00007 -0.02109 0.00000 -0.02112 3.00459 D15 3.02401 -0.00043 0.00709 0.00000 0.00709 3.03111 D16 -0.11210 -0.00087 -0.01532 0.00000 -0.01534 -0.12744 D17 -3.13040 -0.00441 0.01544 0.00000 0.01547 -3.11493 D18 -0.26173 0.00789 0.25894 0.00000 0.25892 -0.00281 D19 0.00731 -0.00344 0.00951 0.00000 0.00953 0.01683 D20 2.87597 0.00886 0.25301 0.00000 0.25298 3.12895 D21 0.07123 -0.00023 0.05652 0.00000 0.05652 0.12775 D22 -3.06160 -0.00031 0.04986 0.00000 0.04986 -3.01173 D23 -3.07556 0.00016 0.07801 0.00000 0.07798 -2.99758 D24 0.07480 0.00008 0.07135 0.00000 0.07132 0.14612 D25 0.01601 -0.00030 0.01131 0.00000 0.01131 0.02732 D26 -3.13408 0.00038 0.00604 0.00000 0.00604 -3.12805 D27 -3.12000 -0.00074 -0.01168 0.00000 -0.01168 -3.13167 D28 0.01310 -0.00006 -0.01696 0.00000 -0.01695 -0.00385 D29 0.01225 -0.00013 -0.06469 0.00000 -0.06470 -0.05245 D30 -3.13767 0.00016 -0.04109 0.00000 -0.04109 3.10443 D31 -3.13856 -0.00004 -0.05770 0.00000 -0.05771 3.08692 D32 -0.00529 0.00025 -0.03409 0.00000 -0.03410 -0.03939 Item Value Threshold Converged? Maximum Force 0.010282 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.268416 0.001800 NO RMS Displacement 0.052966 0.001200 NO Predicted change in Energy=-1.653969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803604 -0.679112 -0.098168 2 6 0 -0.546916 -0.746670 0.379680 3 6 0 0.179305 0.445688 0.849086 4 6 0 -0.560759 1.740863 0.829179 5 6 0 -1.892502 1.737505 0.198012 6 6 0 -2.488904 0.603386 -0.208934 7 1 0 -2.343870 -1.564171 -0.428995 8 1 0 -0.009811 -1.693775 0.435251 9 1 0 -2.370623 2.709424 0.075896 10 1 0 -3.486642 0.599888 -0.643785 11 6 0 -0.083448 2.875972 1.366187 12 1 0 0.884168 2.965028 1.838423 13 6 0 1.444430 0.331106 1.278078 14 1 0 2.026632 1.157089 1.657083 15 1 0 -0.627661 3.809298 1.360488 16 1 0 1.980179 -0.606694 1.304746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346168 0.000000 3 C 2.468683 1.472908 0.000000 4 C 2.874181 2.527857 1.491834 0.000000 5 C 2.436322 2.831030 2.526870 1.473745 0.000000 6 C 1.458323 2.437301 2.874650 2.467646 1.344443 7 H 1.088422 2.133379 3.469789 3.960522 3.390860 8 H 2.128795 1.090219 2.187310 3.500779 3.921031 9 H 3.440056 3.919538 3.496349 2.186585 1.090018 10 H 2.183153 3.391561 3.961264 3.468752 2.131684 11 C 4.212113 3.783059 2.498542 1.343383 2.435861 12 H 4.924862 4.237055 2.796908 2.145919 3.450748 13 C 3.669376 2.436016 1.340785 2.491928 3.778838 14 H 4.596003 3.446622 2.138122 2.778634 4.222011 15 H 4.863779 4.661046 3.496655 2.136630 2.691375 16 H 4.036140 2.694726 2.135013 3.491926 4.660234 6 7 8 9 10 6 C 0.000000 7 H 2.183521 0.000000 8 H 3.440614 2.492298 0.000000 9 H 2.128501 4.303399 5.009065 0.000000 10 H 1.088388 2.456667 4.302739 2.492706 0.000000 11 C 3.664952 5.295947 4.664188 2.631303 4.560951 12 H 4.598548 6.006251 4.946972 3.710189 5.555108 13 C 4.213841 4.566988 2.631599 4.653629 5.299176 14 H 4.917181 5.555021 3.710444 4.923997 6.000055 15 H 4.025566 5.917920 5.614411 2.428541 4.742488 16 H 4.871162 4.756050 2.428544 5.606798 5.927794 11 12 13 14 15 11 C 0.000000 12 H 1.080379 0.000000 13 C 2.969599 2.750532 0.000000 14 H 2.737082 2.146335 1.079283 0.000000 15 H 1.080415 1.796341 4.049466 3.763968 0.000000 16 H 4.048617 3.774023 1.080373 1.799230 5.128832 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 1.845081 0.725311 0.061213 2 6 0 0.689395 1.415424 0.043845 3 6 0 -0.622186 0.748164 -0.019199 4 6 0 -0.624522 -0.743594 -0.004328 5 6 0 0.686087 -1.412644 -0.085571 6 6 0 1.843006 -0.730488 -0.024524 7 1 0 2.812311 1.220411 0.124479 8 1 0 0.677353 2.505218 0.071810 9 1 0 0.667851 -2.496428 -0.200542 10 1 0 2.809645 -1.230007 -0.050602 11 6 0 -1.741929 -1.482400 0.096889 12 1 0 -2.739489 -1.071268 0.152235 13 6 0 -1.742784 1.482196 -0.075418 14 1 0 -2.735887 1.060267 -0.099359 15 1 0 -1.738600 -2.562573 0.119512 16 1 0 -1.746071 2.562565 -0.074991 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1902627 2.3655412 1.3617547 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 186.6330144155 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000008 0.000160 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000070 0.000014 -0.001005 Ang= 0.12 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) = 0.875681660354E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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 -0.000552763 -0.000158127 -0.000140319 2 6 -0.000066855 -0.000484135 -0.000458192 3 6 -0.003578477 0.003086979 -0.000467991 4 6 0.001441364 -0.001623275 -0.000090772 5 6 0.000886462 0.001944599 0.000576542 6 6 -0.001123827 -0.002013757 -0.001118744 7 1 -0.000025199 -0.000106759 -0.000173455 8 1 -0.000134865 -0.000029489 0.000468980 9 1 -0.000635487 -0.000031610 0.000996031 10 1 -0.000112686 -0.000017468 -0.000464309 11 6 0.001842899 -0.000257663 -0.000873537 12 1 -0.000656389 -0.001136501 0.000360761 13 6 0.002120665 0.000279456 0.002904469 14 1 0.000509408 0.000541507 -0.000939644 15 1 -0.000038501 -0.000322711 -0.000072584 16 1 0.000124249 0.000328954 -0.000507235 ------------------------------------------------------------------- Cartesian Forces: Max 0.003578477 RMS 0.001140787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004019988 RMS 0.000997013 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 Update second derivatives using D2CorX and points 8 10 9 11 13 12 14 ITU= 0 -1 1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00795 0.01246 0.01674 0.02084 Eigenvalues --- 0.02149 0.02155 0.02156 0.02163 0.02230 Eigenvalues --- 0.02293 0.03503 0.04266 0.13184 0.15552 Eigenvalues --- 0.15925 0.15997 0.16001 0.16004 0.16055 Eigenvalues --- 0.16259 0.20039 0.21729 0.21994 0.24754 Eigenvalues --- 0.25367 0.33677 0.33713 0.33724 0.33753 Eigenvalues --- 0.36632 0.37163 0.38009 0.41897 0.44494 Eigenvalues --- 0.45764 0.46079 0.48719 0.52338 0.53868 Eigenvalues --- 0.59482 0.70597 RFO step: Lambda=-9.27861919D-04 EMin= 2.23555787D-03 Quartic linear search produced a step of 0.00152. Iteration 1 RMS(Cart)= 0.05595518 RMS(Int)= 0.00928062 Iteration 2 RMS(Cart)= 0.00992579 RMS(Int)= 0.00098619 Iteration 3 RMS(Cart)= 0.00025125 RMS(Int)= 0.00095176 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00095176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54389 0.00086 0.00000 0.00399 0.00405 2.54794 R2 2.75583 0.00025 0.00000 -0.00155 -0.00155 2.75429 R3 2.05682 0.00015 0.00000 0.00062 0.00062 2.05744 R4 2.78339 0.00111 0.00000 -0.00306 -0.00299 2.78040 R5 2.06022 -0.00002 0.00000 0.00111 0.00111 2.06132 R6 2.81916 -0.00402 0.00000 -0.01035 -0.01036 2.80880 R7 2.53372 0.00297 0.00000 0.00122 0.00122 2.53493 R8 2.78497 0.00066 0.00000 -0.00210 -0.00217 2.78281 R9 2.53863 -0.00128 0.00000 0.00295 0.00295 2.54157 R10 2.54063 0.00276 0.00000 0.00714 0.00708 2.54771 R11 2.05984 0.00014 0.00000 0.00225 0.00225 2.06208 R12 2.05676 0.00029 0.00000 0.00135 0.00135 2.05810 R13 2.04162 -0.00052 0.00000 -0.00223 -0.00223 2.03939 R14 2.04169 -0.00026 0.00000 -0.00779 -0.00779 2.03390 R15 2.03955 0.00036 0.00000 0.00057 0.00057 2.04012 R16 2.04161 -0.00024 0.00000 -0.01065 -0.01065 2.03096 A1 2.10573 -0.00029 0.00000 -0.00112 -0.00162 2.10411 A2 2.12995 0.00014 0.00000 0.00025 0.00034 2.13029 A3 2.04741 0.00015 0.00000 0.00122 0.00132 2.04873 A4 2.13268 0.00001 0.00000 -0.00086 -0.00122 2.13145 A5 2.11952 0.00005 0.00000 -0.00088 -0.00072 2.11881 A6 2.03098 -0.00007 0.00000 0.00178 0.00193 2.03291 A7 2.04201 0.00049 0.00000 0.00362 0.00320 2.04521 A8 2.09211 0.00179 0.00000 0.00268 0.00288 2.09499 A9 2.14903 -0.00227 0.00000 -0.00627 -0.00606 2.14297 A10 2.03982 0.00091 0.00000 0.00258 0.00203 2.04185 A11 2.15554 -0.00325 0.00000 -0.00586 -0.00559 2.14995 A12 2.08770 0.00233 0.00000 0.00337 0.00363 2.09134 A13 2.13225 -0.00051 0.00000 0.00057 -0.00003 2.13222 A14 2.02898 0.00035 0.00000 0.00129 0.00160 2.03058 A15 2.12195 0.00016 0.00000 -0.00186 -0.00156 2.12039 A16 2.10645 -0.00057 0.00000 -0.00005 -0.00067 2.10578 A17 2.04688 0.00022 0.00000 0.00063 0.00081 2.04769 A18 2.12976 0.00035 0.00000 -0.00026 -0.00008 2.12967 A19 2.16832 -0.00110 0.00000 -0.00127 -0.00142 2.16690 A20 2.15178 0.00034 0.00000 0.00007 -0.00008 2.15170 A21 1.96301 0.00076 0.00000 0.00156 0.00140 1.96441 A22 2.16030 -0.00014 0.00000 -0.00534 -0.00990 2.15040 A23 2.15315 0.00016 0.00000 0.00458 0.00003 2.15318 A24 1.96941 0.00002 0.00000 0.00499 0.00039 1.96980 D1 0.03359 -0.00025 -0.00002 -0.05107 -0.05101 -0.01742 D2 -3.10349 -0.00023 -0.00002 -0.06204 -0.06198 3.11771 D3 -3.12353 -0.00016 -0.00001 -0.02339 -0.02337 3.13629 D4 0.02257 -0.00014 -0.00001 -0.03436 -0.03434 -0.01177 D5 -0.03200 -0.00001 0.00000 -0.01043 -0.01041 -0.04241 D6 3.09501 0.00013 0.00000 0.01422 0.01421 3.10923 D7 3.12440 -0.00010 -0.00001 -0.03683 -0.03679 3.08762 D8 -0.03177 0.00004 -0.00001 -0.01218 -0.01216 -0.04393 D9 0.04474 0.00019 0.00002 0.05111 0.05119 0.09593 D10 -3.10609 0.00035 0.00002 0.05455 0.05463 -3.05146 D11 -3.10114 0.00017 0.00002 0.06155 0.06165 -3.03950 D12 0.03121 0.00034 0.00003 0.06499 0.06509 0.09630 D13 -0.12005 0.00013 0.00000 0.00565 0.00570 -0.11435 D14 3.00459 0.00001 0.00001 0.01190 0.01191 3.01650 D15 3.03111 -0.00006 0.00000 0.00203 0.00210 3.03321 D16 -0.12744 -0.00019 0.00001 0.00829 0.00832 -0.11912 D17 -3.11493 -0.00106 -0.00001 -0.24915 -0.24887 2.91939 D18 -0.00281 0.00038 -0.00010 -0.05829 -0.05866 -0.06147 D19 0.01683 -0.00087 0.00000 -0.24543 -0.24517 -0.22834 D20 3.12895 0.00058 -0.00010 -0.05457 -0.05496 3.07399 D21 0.12775 -0.00048 -0.00002 -0.06588 -0.06593 0.06181 D22 -3.01173 -0.00059 -0.00002 -0.06829 -0.06834 -3.08007 D23 -2.99758 -0.00031 -0.00003 -0.07179 -0.07183 -3.06941 D24 0.14612 -0.00042 -0.00003 -0.07419 -0.07424 0.07189 D25 0.02732 -0.00065 0.00000 -0.02961 -0.02959 -0.00227 D26 -3.12805 0.00009 0.00000 0.00561 0.00563 -3.12242 D27 -3.13167 -0.00079 0.00000 -0.02321 -0.02323 3.12829 D28 -0.00385 -0.00005 0.00001 0.01201 0.01199 0.00814 D29 -0.05245 0.00051 0.00003 0.07013 0.07011 0.01766 D30 3.10443 0.00035 0.00002 0.04428 0.04430 -3.13446 D31 3.08692 0.00062 0.00002 0.07267 0.07264 -3.12363 D32 -0.03939 0.00047 0.00001 0.04682 0.04683 0.00744 Item Value Threshold Converged? Maximum Force 0.004020 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.372651 0.001800 NO RMS Displacement 0.062502 0.001200 NO Predicted change in Energy=-5.631995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792766 -0.676817 -0.127706 2 6 0 -0.556451 -0.750045 0.405317 3 6 0 0.167122 0.443782 0.870085 4 6 0 -0.568057 1.735370 0.846501 5 6 0 -1.902084 1.733719 0.222870 6 6 0 -2.474678 0.606053 -0.244158 7 1 0 -2.325262 -1.560391 -0.475735 8 1 0 -0.042391 -1.705352 0.519284 9 1 0 -2.407373 2.698696 0.157783 10 1 0 -3.458706 0.608599 -0.710871 11 6 0 -0.076422 2.871907 1.371332 12 1 0 0.885489 2.949737 1.854384 13 6 0 1.434126 0.336912 1.297534 14 1 0 2.077219 1.188719 1.459885 15 1 0 -0.614472 3.804057 1.370360 16 1 0 1.954679 -0.600120 1.375363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348314 0.000000 3 C 2.468297 1.471323 0.000000 4 C 2.875350 2.524295 1.486353 0.000000 5 C 2.438348 2.830742 2.522784 1.472598 0.000000 6 C 1.457505 2.437296 2.871755 2.469837 1.348188 7 H 1.088751 2.135791 3.469859 3.962085 3.393860 8 H 2.130796 1.090806 2.187631 3.495992 3.920909 9 H 3.442868 3.921862 3.495717 2.187558 1.091208 10 H 2.183514 3.393357 3.958942 3.471437 2.135613 11 C 4.217392 3.779173 2.491255 1.344942 2.438745 12 H 4.924797 4.226982 2.786522 2.145533 3.451246 13 C 3.670394 2.437197 1.341429 2.483516 3.773098 14 H 4.580115 3.436152 2.133369 2.769938 4.202628 15 H 4.869375 4.655591 3.486060 2.134491 2.694620 16 H 4.038372 2.696154 2.130821 3.478277 4.652921 6 7 8 9 10 6 C 0.000000 7 H 2.183903 0.000000 8 H 3.441142 2.494510 0.000000 9 H 2.131958 4.306729 5.011932 0.000000 10 H 1.089100 2.458557 4.305678 2.495670 0.000000 11 C 3.673627 5.302282 4.656011 2.633635 4.571431 12 H 4.602983 6.006632 4.930852 3.712737 5.561789 13 C 4.210463 4.569162 2.637540 4.651255 5.295972 14 H 4.895205 5.539501 3.708520 4.907858 5.974545 15 H 4.036616 5.925552 5.604034 2.430362 4.757325 16 H 4.867948 4.760944 2.437765 5.602874 5.926055 11 12 13 14 15 11 C 0.000000 12 H 1.079199 0.000000 13 C 2.951847 2.727258 0.000000 14 H 2.734800 2.162645 1.079584 0.000000 15 H 1.076292 1.792771 4.027798 3.754093 0.000000 16 H 4.022482 3.738196 1.074739 1.795022 5.098759 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 1.851387 0.718927 0.035662 2 6 0 0.694695 1.410995 0.068190 3 6 0 -0.616405 0.747376 -0.005417 4 6 0 -0.626853 -0.738879 0.008045 5 6 0 0.678761 -1.416978 -0.055963 6 6 0 1.842214 -0.735815 -0.053557 7 1 0 2.821078 1.211482 0.085328 8 1 0 0.685204 2.498137 0.157000 9 1 0 0.656447 -2.506832 -0.105521 10 1 0 2.806357 -1.239453 -0.107555 11 6 0 -1.755295 -1.466391 0.086880 12 1 0 -2.746038 -1.043023 0.148989 13 6 0 -1.737345 1.481017 -0.073948 14 1 0 -2.701081 1.065938 -0.327769 15 1 0 -1.763724 -2.542309 0.113968 16 1 0 -1.745193 2.554555 -0.023793 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2078434 2.3601559 1.3633994 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 186.6940705020 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000166 0.000087 0.002342 Ang= 0.27 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) = 0.886132808814E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 0.001570625 -0.000206466 0.000896682 2 6 -0.003831495 -0.002190619 0.002396981 3 6 -0.003134546 0.000858219 0.002074112 4 6 0.000938664 0.002244296 -0.001360301 5 6 -0.001482148 -0.000764087 -0.001519517 6 6 0.000022962 0.001526673 0.000777099 7 1 0.000351364 0.000160009 -0.000428242 8 1 0.000191033 0.000457894 -0.000725404 9 1 0.000243197 -0.000595489 -0.000183197 10 1 0.000217948 0.000093565 0.000186419 11 6 0.000075720 -0.003013234 0.000641658 12 1 0.000390591 -0.000766448 -0.000293399 13 6 0.005388416 0.002607076 -0.009950078 14 1 -0.001234364 0.000287814 0.006820451 15 1 -0.000838621 0.001602167 -0.000528028 16 1 0.001130655 -0.002301369 0.001194765 ------------------------------------------------------------------- Cartesian Forces: Max 0.009950078 RMS 0.002352629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005908868 RMS 0.001321745 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 13 12 15 14 DE= 1.05D-03 DEPred=-5.63D-04 R=-1.86D+00 Trust test=-1.86D+00 RLast= 4.34D-01 DXMaxT set to 2.21D-01 ITU= -1 0 -1 1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76468. Iteration 1 RMS(Cart)= 0.04767084 RMS(Int)= 0.00324935 Iteration 2 RMS(Cart)= 0.00327341 RMS(Int)= 0.00017137 Iteration 3 RMS(Cart)= 0.00001656 RMS(Int)= 0.00017091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54794 -0.00150 -0.00310 0.00000 -0.00311 2.54483 R2 2.75429 0.00057 0.00118 0.00000 0.00118 2.75547 R3 2.05744 -0.00016 -0.00048 0.00000 -0.00048 2.05696 R4 2.78040 0.00151 0.00229 0.00000 0.00228 2.78268 R5 2.06132 -0.00039 -0.00085 0.00000 -0.00085 2.06048 R6 2.80880 -0.00003 0.00792 0.00000 0.00792 2.81672 R7 2.53493 0.00433 -0.00093 0.00000 -0.00093 2.53400 R8 2.78281 0.00079 0.00166 0.00000 0.00167 2.78448 R9 2.54157 -0.00205 -0.00225 0.00000 -0.00225 2.53932 R10 2.54771 -0.00166 -0.00541 0.00000 -0.00540 2.54230 R11 2.06208 -0.00063 -0.00172 0.00000 -0.00172 2.06036 R12 2.05810 -0.00028 -0.00103 0.00000 -0.00103 2.05707 R13 2.03939 0.00016 0.00171 0.00000 0.00171 2.04110 R14 2.03390 0.00181 0.00596 0.00000 0.00596 2.03985 R15 2.04012 0.00052 -0.00043 0.00000 -0.00043 2.03968 R16 2.03096 0.00264 0.00814 0.00000 0.00814 2.03910 A1 2.10411 0.00047 0.00124 0.00000 0.00133 2.10544 A2 2.13029 -0.00030 -0.00026 0.00000 -0.00028 2.13001 A3 2.04873 -0.00016 -0.00101 0.00000 -0.00102 2.04770 A4 2.13145 -0.00015 0.00094 0.00000 0.00100 2.13246 A5 2.11881 0.00015 0.00055 0.00000 0.00052 2.11933 A6 2.03291 0.00000 -0.00148 0.00000 -0.00151 2.03140 A7 2.04521 -0.00062 -0.00245 0.00000 -0.00237 2.04284 A8 2.09499 0.00101 -0.00220 0.00000 -0.00224 2.09275 A9 2.14297 -0.00038 0.00463 0.00000 0.00460 2.14757 A10 2.04185 0.00034 -0.00155 0.00000 -0.00145 2.04039 A11 2.14995 -0.00174 0.00427 0.00000 0.00422 2.15418 A12 2.09134 0.00140 -0.00278 0.00000 -0.00283 2.08851 A13 2.13222 -0.00021 0.00003 0.00000 0.00014 2.13235 A14 2.03058 0.00026 -0.00122 0.00000 -0.00127 2.02930 A15 2.12039 -0.00005 0.00119 0.00000 0.00114 2.12153 A16 2.10578 0.00017 0.00051 0.00000 0.00063 2.10641 A17 2.04769 0.00002 -0.00062 0.00000 -0.00065 2.04704 A18 2.12967 -0.00019 0.00006 0.00000 0.00003 2.12970 A19 2.16690 -0.00104 0.00109 0.00000 0.00111 2.16802 A20 2.15170 0.00034 0.00006 0.00000 0.00009 2.15179 A21 1.96441 0.00071 -0.00107 0.00000 -0.00104 1.96336 A22 2.15040 0.00127 0.00757 0.00000 0.00839 2.15879 A23 2.15318 0.00000 -0.00003 0.00000 0.00080 2.15398 A24 1.96980 -0.00044 -0.00030 0.00000 0.00052 1.97033 D1 -0.01742 -0.00018 0.03901 0.00000 0.03899 0.02157 D2 3.11771 0.00044 0.04740 0.00000 0.04738 -3.11809 D3 3.13629 -0.00048 0.01787 0.00000 0.01786 -3.12903 D4 -0.01177 0.00014 0.02626 0.00000 0.02625 0.01448 D5 -0.04241 0.00013 0.00796 0.00000 0.00796 -0.03446 D6 3.10923 -0.00004 -0.01087 0.00000 -0.01087 3.09836 D7 3.08762 0.00041 0.02813 0.00000 0.02812 3.11574 D8 -0.04393 0.00025 0.00930 0.00000 0.00930 -0.03463 D9 0.09593 0.00019 -0.03914 0.00000 -0.03915 0.05678 D10 -3.05146 0.00015 -0.04177 0.00000 -0.04179 -3.09324 D11 -3.03950 -0.00040 -0.04714 0.00000 -0.04715 -3.08665 D12 0.09630 -0.00044 -0.04977 0.00000 -0.04978 0.04652 D13 -0.11435 -0.00022 -0.00436 0.00000 -0.00437 -0.11872 D14 3.01650 -0.00012 -0.00911 0.00000 -0.00911 3.00739 D15 3.03321 -0.00018 -0.00161 0.00000 -0.00162 3.03159 D16 -0.11912 -0.00008 -0.00636 0.00000 -0.00636 -0.12549 D17 2.91939 0.00591 0.19030 0.00000 0.19030 3.10968 D18 -0.06147 -0.00085 0.04486 0.00000 0.04486 -0.01661 D19 -0.22834 0.00587 0.18748 0.00000 0.18748 -0.04086 D20 3.07399 -0.00089 0.04203 0.00000 0.04204 3.11603 D21 0.06181 0.00023 0.05042 0.00000 0.05042 0.11224 D22 -3.08007 0.00018 0.05226 0.00000 0.05226 -3.02781 D23 -3.06941 0.00016 0.05493 0.00000 0.05493 -3.01448 D24 0.07189 0.00011 0.05677 0.00000 0.05677 0.12866 D25 -0.00227 0.00016 0.02263 0.00000 0.02262 0.02035 D26 -3.12242 -0.00047 -0.00430 0.00000 -0.00431 -3.12673 D27 3.12829 0.00025 0.01776 0.00000 0.01777 -3.13713 D28 0.00814 -0.00037 -0.00917 0.00000 -0.00917 -0.00103 D29 0.01766 -0.00015 -0.05361 0.00000 -0.05360 -0.03594 D30 -3.13446 0.00002 -0.03388 0.00000 -0.03388 3.11485 D31 -3.12363 -0.00010 -0.05555 0.00000 -0.05554 3.10402 D32 0.00744 0.00007 -0.03581 0.00000 -0.03581 -0.02837 Item Value Threshold Converged? Maximum Force 0.005909 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.286627 0.001800 NO RMS Displacement 0.047808 0.001200 NO Predicted change in Energy=-1.108381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801515 -0.678730 -0.105305 2 6 0 -0.549397 -0.747811 0.385552 3 6 0 0.176279 0.444830 0.853893 4 6 0 -0.562459 1.739264 0.833202 5 6 0 -1.894773 1.736660 0.203853 6 6 0 -2.485894 0.603929 -0.217346 7 1 0 -2.340103 -1.563368 -0.440222 8 1 0 -0.017482 -1.697092 0.454916 9 1 0 -2.379099 2.707430 0.095298 10 1 0 -3.480508 0.601912 -0.659718 11 6 0 -0.081554 2.874602 1.367430 12 1 0 0.884781 2.960779 1.842183 13 6 0 1.441844 0.331918 1.282503 14 1 0 2.039398 1.168372 1.611561 15 1 0 -0.624141 3.807758 1.362948 16 1 0 1.974598 -0.605630 1.321479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346667 0.000000 3 C 2.468626 1.472529 0.000000 4 C 2.874500 2.527074 1.490544 0.000000 5 C 2.436880 2.831192 2.525992 1.473481 0.000000 6 C 1.458130 2.437357 2.874027 2.468246 1.345330 7 H 1.088499 2.133931 3.469837 3.960934 3.391656 8 H 2.129244 1.090357 2.187362 3.499806 3.921467 9 H 3.440919 3.920554 3.496395 2.186784 1.090298 10 H 2.183217 3.392013 3.960781 3.469494 2.132595 11 C 4.213477 3.782174 2.496797 1.343750 2.436512 12 H 4.924928 4.234653 2.794404 2.145844 3.450872 13 C 3.669713 2.436263 1.340936 2.489925 3.777539 14 H 4.594782 3.446261 2.137472 2.775144 4.216906 15 H 4.865239 4.659839 3.494152 2.136142 2.692110 16 H 4.037336 2.695687 2.134492 3.489069 4.659125 6 7 8 9 10 6 C 0.000000 7 H 2.183599 0.000000 8 H 3.440885 2.492733 0.000000 9 H 2.129288 4.304418 5.010625 0.000000 10 H 1.088556 2.457059 4.303530 2.493263 0.000000 11 C 3.667196 5.297568 4.662314 2.631536 4.563699 12 H 4.599767 6.006426 4.943111 3.710620 5.556934 13 C 4.213154 4.567604 2.632758 4.653183 5.298553 14 H 4.913427 5.554479 3.712070 4.918421 5.995744 15 H 4.028396 5.919877 5.612123 2.428485 4.746311 16 H 4.871038 4.757887 2.431173 5.606653 5.928025 11 12 13 14 15 11 C 0.000000 12 H 1.080101 0.000000 13 C 2.965332 2.744899 0.000000 14 H 2.732994 2.144540 1.079354 0.000000 15 H 1.079445 1.795518 4.044283 3.758006 0.000000 16 H 4.042510 3.765383 1.079047 1.798730 5.121832 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 1.846836 0.723631 0.055167 2 6 0 0.690869 1.414443 0.049536 3 6 0 -0.620644 0.748120 -0.015953 4 6 0 -0.625098 -0.742347 -0.001400 5 6 0 0.684208 -1.413839 -0.078619 6 6 0 1.842944 -0.731923 -0.031369 7 1 0 2.814725 1.218015 0.115209 8 1 0 0.679398 2.503919 0.091812 9 1 0 0.664675 -2.499403 -0.178218 10 1 0 2.809029 -1.232491 -0.064027 11 6 0 -1.745283 -1.478302 0.094610 12 1 0 -2.741166 -1.064066 0.151557 13 6 0 -1.741264 1.482170 -0.075041 14 1 0 -2.730969 1.058664 -0.153340 15 1 0 -1.744937 -2.557487 0.118318 16 1 0 -1.746173 2.561138 -0.062902 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1947623 2.3640868 1.3619964 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 186.6465127495 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000011 0.000587 Ang= 0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000113 -0.000079 -0.001755 Ang= -0.20 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) = 0.874590018597E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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 -0.000041148 -0.000174728 0.000084714 2 6 -0.000972057 -0.000886203 0.000225888 3 6 -0.003305544 0.002458385 0.000166343 4 6 0.001314167 -0.000691436 -0.000380114 5 6 0.000311612 0.001264237 0.000104369 6 6 -0.000815877 -0.001144088 -0.000689955 7 1 0.000060845 -0.000044891 -0.000235896 8 1 -0.000068180 0.000093956 0.000189101 9 1 -0.000432233 -0.000179090 0.000723719 10 1 -0.000032220 0.000012570 -0.000313556 11 6 0.001420846 -0.000903688 -0.000522841 12 1 -0.000411871 -0.001045723 0.000203949 13 6 0.002908144 0.001197573 -0.000051652 14 1 -0.000022845 0.000196361 0.000828633 15 1 -0.000225664 0.000125681 -0.000178257 16 1 0.000312025 -0.000278915 -0.000154444 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305544 RMS 0.000931049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003122705 RMS 0.000842175 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 9 11 13 12 15 14 16 ITU= 0 -1 0 -1 1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00578 0.01196 0.01528 0.01757 0.02053 Eigenvalues --- 0.02137 0.02155 0.02158 0.02192 0.02254 Eigenvalues --- 0.02285 0.04120 0.04440 0.13207 0.15512 Eigenvalues --- 0.15840 0.15998 0.15998 0.16006 0.16045 Eigenvalues --- 0.16224 0.19421 0.21723 0.21998 0.23934 Eigenvalues --- 0.25084 0.33686 0.33714 0.33723 0.33763 Eigenvalues --- 0.36589 0.37152 0.37990 0.41906 0.44222 Eigenvalues --- 0.45681 0.46110 0.46654 0.52494 0.53507 Eigenvalues --- 0.59494 0.69775 RFO step: Lambda=-5.42966849D-04 EMin= 5.77811053D-03 Quartic linear search produced a step of 0.00061. Iteration 1 RMS(Cart)= 0.03677230 RMS(Int)= 0.00059019 Iteration 2 RMS(Cart)= 0.00085275 RMS(Int)= 0.00010638 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00010638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54483 0.00029 0.00000 0.00251 0.00254 2.54738 R2 2.75547 0.00032 0.00000 0.00127 0.00125 2.75672 R3 2.05696 0.00008 0.00000 0.00054 0.00054 2.05750 R4 2.78268 0.00121 0.00000 0.00045 0.00050 2.78318 R5 2.06048 -0.00010 0.00000 0.00010 0.00010 2.06058 R6 2.81672 -0.00307 0.00000 -0.01355 -0.01353 2.80319 R7 2.53400 0.00312 0.00000 0.00384 0.00384 2.53784 R8 2.78448 0.00068 0.00000 0.00115 0.00111 2.78559 R9 2.53932 -0.00146 0.00000 -0.00433 -0.00433 2.53499 R10 2.54230 0.00169 0.00000 0.00796 0.00791 2.55021 R11 2.06036 -0.00004 0.00000 0.00098 0.00098 2.06135 R12 2.05707 0.00016 0.00000 0.00125 0.00125 2.05833 R13 2.04110 -0.00036 0.00000 -0.00225 -0.00225 2.03885 R14 2.03985 0.00022 0.00000 -0.00249 -0.00249 2.03736 R15 2.03968 0.00039 0.00000 0.00144 0.00144 2.04112 R16 2.03910 0.00039 0.00000 -0.00370 -0.00370 2.03540 A1 2.10544 -0.00012 0.00000 -0.00110 -0.00135 2.10409 A2 2.13001 0.00004 0.00000 0.00093 0.00102 2.13103 A3 2.04770 0.00008 0.00000 0.00027 0.00036 2.04806 A4 2.13246 -0.00001 0.00000 -0.00120 -0.00136 2.13110 A5 2.11933 0.00007 0.00000 0.00117 0.00124 2.12057 A6 2.03140 -0.00006 0.00000 0.00003 0.00011 2.03151 A7 2.04284 0.00021 0.00000 0.00389 0.00361 2.04645 A8 2.09275 0.00159 0.00000 0.01001 0.00998 2.10273 A9 2.14757 -0.00180 0.00000 -0.01370 -0.01372 2.13385 A10 2.04039 0.00076 0.00000 0.00254 0.00229 2.04268 A11 2.15418 -0.00287 0.00000 -0.01784 -0.01774 2.13643 A12 2.08851 0.00211 0.00000 0.01546 0.01556 2.10407 A13 2.13235 -0.00043 0.00000 -0.00072 -0.00104 2.13131 A14 2.02930 0.00033 0.00000 0.00133 0.00147 2.03077 A15 2.12153 0.00010 0.00000 -0.00060 -0.00045 2.12108 A16 2.10641 -0.00039 0.00000 -0.00092 -0.00125 2.10515 A17 2.04704 0.00018 0.00000 -0.00003 0.00008 2.04712 A18 2.12970 0.00022 0.00000 0.00108 0.00119 2.13089 A19 2.16802 -0.00109 0.00000 -0.00704 -0.00710 2.16091 A20 2.15179 0.00034 0.00000 0.00337 0.00331 2.15510 A21 1.96336 0.00075 0.00000 0.00376 0.00370 1.96706 A22 2.15879 -0.00003 0.00000 -0.00464 -0.00468 2.15411 A23 2.15398 0.00008 0.00000 0.00302 0.00298 2.15696 A24 1.97033 -0.00005 0.00000 0.00183 0.00179 1.97211 D1 0.02157 -0.00023 -0.00001 -0.03696 -0.03686 -0.01528 D2 -3.11809 -0.00007 -0.00001 -0.03480 -0.03469 3.13040 D3 -3.12903 -0.00023 0.00000 -0.02389 -0.02386 3.13029 D4 0.01448 -0.00007 0.00000 -0.02174 -0.02169 -0.00721 D5 -0.03446 0.00002 0.00000 -0.00676 -0.00676 -0.04122 D6 3.09836 0.00009 0.00000 0.00944 0.00938 3.10774 D7 3.11574 0.00002 -0.00001 -0.01923 -0.01916 3.09657 D8 -0.03463 0.00009 0.00000 -0.00303 -0.00302 -0.03765 D9 0.05678 0.00020 0.00001 0.03619 0.03620 0.09298 D10 -3.09324 0.00031 0.00001 0.06271 0.06293 -3.03031 D11 -3.08665 0.00004 0.00001 0.03414 0.03414 -3.05251 D12 0.04652 0.00016 0.00001 0.06066 0.06087 0.10739 D13 -0.11872 0.00005 0.00000 0.00515 0.00519 -0.11353 D14 3.00739 -0.00002 0.00000 0.01734 0.01721 3.02460 D15 3.03159 -0.00009 0.00000 -0.02241 -0.02218 3.00941 D16 -0.12549 -0.00016 0.00000 -0.01022 -0.01015 -0.13564 D17 3.10968 0.00057 -0.00004 0.03947 0.03948 -3.13402 D18 -0.01661 0.00011 -0.00001 0.02140 0.02144 0.00483 D19 -0.04086 0.00071 -0.00004 0.06776 0.06768 0.02682 D20 3.11603 0.00024 -0.00001 0.04969 0.04963 -3.11752 D21 0.11224 -0.00032 -0.00001 -0.04822 -0.04821 0.06403 D22 -3.02781 -0.00041 -0.00001 -0.05807 -0.05809 -3.08589 D23 -3.01448 -0.00020 -0.00001 -0.05962 -0.05969 -3.07418 D24 0.12866 -0.00030 -0.00001 -0.06947 -0.06957 0.05909 D25 0.02035 -0.00046 0.00000 -0.04512 -0.04508 -0.02473 D26 -3.12673 -0.00004 0.00000 -0.02261 -0.02257 3.13389 D27 -3.13713 -0.00055 0.00000 -0.03273 -0.03277 3.11328 D28 -0.00103 -0.00012 0.00000 -0.01022 -0.01026 -0.01128 D29 -0.03594 0.00034 0.00001 0.05041 0.05033 0.01439 D30 3.11485 0.00027 0.00001 0.03343 0.03340 -3.13493 D31 3.10402 0.00045 0.00001 0.06077 0.06071 -3.11845 D32 -0.02837 0.00038 0.00001 0.04379 0.04378 0.01541 Item Value Threshold Converged? Maximum Force 0.003123 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.115239 0.001800 NO RMS Displacement 0.036656 0.001200 NO Predicted change in Energy=-2.860529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800931 -0.681445 -0.119796 2 6 0 -0.563105 -0.752578 0.409229 3 6 0 0.161714 0.444376 0.868643 4 6 0 -0.570397 1.734207 0.840800 5 6 0 -1.906979 1.732752 0.219167 6 6 0 -2.483390 0.602245 -0.240062 7 1 0 -2.332576 -1.565148 -0.468897 8 1 0 -0.042975 -1.704986 0.515898 9 1 0 -2.412809 2.697147 0.156232 10 1 0 -3.468470 0.602540 -0.704840 11 6 0 -0.059215 2.862324 1.356124 12 1 0 0.901063 2.917862 1.844829 13 6 0 1.439568 0.353981 1.271737 14 1 0 2.013511 1.198570 1.623738 15 1 0 -0.572936 3.810035 1.339174 16 1 0 1.997899 -0.567058 1.280251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348013 0.000000 3 C 2.469101 1.472794 0.000000 4 C 2.876166 2.523966 1.483383 0.000000 5 C 2.440182 2.831782 2.522147 1.474070 0.000000 6 C 1.458792 2.438159 2.872408 2.471668 1.349514 7 H 1.088783 2.135978 3.471121 3.963120 3.395690 8 H 2.131233 1.090410 2.187712 3.494536 3.921812 9 H 3.444629 3.922501 3.494378 2.188691 1.090817 10 H 2.184394 3.393912 3.959684 3.473974 2.137621 11 C 4.215473 3.770680 2.476474 1.341460 2.445983 12 H 4.910757 4.204386 2.760020 2.138763 3.454325 13 C 3.675500 2.445218 1.342969 2.476023 3.769388 14 H 4.596122 3.452674 2.137318 2.752540 4.198620 15 H 4.879545 4.656430 3.476892 2.134818 2.710939 16 H 4.050225 2.711428 2.136351 3.476360 4.654363 6 7 8 9 10 6 C 0.000000 7 H 2.184651 0.000000 8 H 3.442444 2.496328 0.000000 9 H 2.133224 4.308640 5.012409 0.000000 10 H 1.089220 2.458616 4.306842 2.498648 0.000000 11 C 3.678640 5.301073 4.643982 2.646966 4.580088 12 H 4.600367 5.992256 4.901835 3.725832 5.563663 13 C 4.211504 4.576235 2.647370 4.644953 5.296930 14 H 4.904230 5.559292 3.726537 4.898124 5.985786 15 H 4.053855 5.937849 5.601259 2.454181 4.780182 16 H 4.874482 4.775848 2.458512 5.601143 5.932093 11 12 13 14 15 11 C 0.000000 12 H 1.078913 0.000000 13 C 2.923227 2.681773 0.000000 14 H 2.671308 2.059705 1.080114 0.000000 15 H 1.078125 1.795644 3.999879 3.686521 0.000000 16 H 3.999767 3.696817 1.077088 1.798796 5.076575 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 1.852797 0.723326 0.039494 2 6 0 0.694334 1.411800 0.072783 3 6 0 -0.615912 0.743137 0.000187 4 6 0 -0.622996 -0.740197 0.009889 5 6 0 0.684797 -1.416968 -0.057481 6 6 0 1.847880 -0.732571 -0.052231 7 1 0 2.821520 1.218454 0.082772 8 1 0 0.679922 2.499265 0.151562 9 1 0 0.664333 -2.506600 -0.104015 10 1 0 2.813860 -1.232724 -0.108162 11 6 0 -1.757027 -1.453302 0.080396 12 1 0 -2.739144 -1.013276 0.157041 13 6 0 -1.744721 1.464787 -0.092429 14 1 0 -2.729860 1.024640 -0.141616 15 1 0 -1.782688 -2.531120 0.081702 16 1 0 -1.762857 2.541289 -0.122937 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2356032 2.3494650 1.3644671 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 186.7409171463 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000430 0.000038 0.000776 Ang= 0.10 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) = 0.874121394147E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 0.001237054 0.000663847 0.000411011 2 6 -0.001113769 -0.000679399 -0.000731974 3 6 0.000812767 -0.002084160 -0.000575879 4 6 -0.003067960 -0.000383827 -0.001049580 5 6 -0.001293952 -0.001854999 -0.001143627 6 6 0.001367772 0.002287367 0.001359631 7 1 0.000158530 0.000133544 0.000134768 8 1 -0.000003648 0.000296165 -0.000228145 9 1 0.000384596 -0.000526579 -0.000333671 10 1 0.000365773 0.000192800 0.000389548 11 6 -0.000638600 0.002501399 0.001607160 12 1 0.000905668 0.000016606 -0.000214070 13 6 0.000410198 -0.000279250 0.000763053 14 1 0.000577197 0.000065593 -0.000465661 15 1 -0.000491456 0.000743492 -0.000226544 16 1 0.000389829 -0.001092597 0.000303979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003067960 RMS 0.001026630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004114130 RMS 0.000982688 Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 12 15 14 16 17 DE= -4.69D-05 DEPred=-2.86D-04 R= 1.64D-01 Trust test= 1.64D-01 RLast= 2.29D-01 DXMaxT set to 2.21D-01 ITU= 0 0 -1 0 -1 1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00723 0.01209 0.01634 0.01794 0.02050 Eigenvalues --- 0.02140 0.02156 0.02156 0.02189 0.02275 Eigenvalues --- 0.02282 0.04108 0.04440 0.12914 0.15587 Eigenvalues --- 0.15830 0.15999 0.16001 0.16011 0.16088 Eigenvalues --- 0.16240 0.20118 0.21733 0.22004 0.24435 Eigenvalues --- 0.25435 0.33688 0.33709 0.33727 0.33779 Eigenvalues --- 0.36299 0.37159 0.37765 0.41959 0.44645 Eigenvalues --- 0.45693 0.46255 0.49140 0.51316 0.53278 Eigenvalues --- 0.59569 0.71314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.09193807D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54492 0.45508 Iteration 1 RMS(Cart)= 0.01576478 RMS(Int)= 0.00012016 Iteration 2 RMS(Cart)= 0.00016459 RMS(Int)= 0.00003555 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54738 -0.00159 -0.00116 -0.00168 -0.00284 2.54453 R2 2.75672 -0.00033 -0.00057 -0.00008 -0.00065 2.75607 R3 2.05750 -0.00023 -0.00024 -0.00030 -0.00054 2.05696 R4 2.78318 -0.00015 -0.00023 0.00208 0.00184 2.78502 R5 2.06058 -0.00028 -0.00005 -0.00059 -0.00064 2.05994 R6 2.80319 0.00411 0.00616 0.00091 0.00706 2.81025 R7 2.53784 0.00158 -0.00175 0.00478 0.00303 2.54087 R8 2.78559 -0.00074 -0.00051 -0.00027 -0.00077 2.78482 R9 2.53499 0.00311 0.00197 0.00084 0.00281 2.53780 R10 2.55021 -0.00361 -0.00360 -0.00207 -0.00566 2.54455 R11 2.06135 -0.00062 -0.00045 -0.00085 -0.00130 2.06005 R12 2.05833 -0.00050 -0.00057 -0.00063 -0.00120 2.05712 R13 2.03885 0.00071 0.00102 0.00022 0.00125 2.04009 R14 2.03736 0.00089 0.00114 0.00086 0.00199 2.03935 R15 2.04112 0.00021 -0.00065 0.00074 0.00009 2.04121 R16 2.03540 0.00114 0.00169 0.00109 0.00278 2.03818 A1 2.10409 0.00068 0.00061 0.00115 0.00185 2.10595 A2 2.13103 -0.00042 -0.00046 -0.00139 -0.00189 2.12914 A3 2.04806 -0.00025 -0.00016 0.00024 0.00004 2.04810 A4 2.13110 -0.00018 0.00062 0.00008 0.00077 2.13187 A5 2.12057 0.00014 -0.00057 -0.00026 -0.00086 2.11971 A6 2.03151 0.00004 -0.00005 0.00016 0.00008 2.03159 A7 2.04645 -0.00111 -0.00164 -0.00283 -0.00437 2.04208 A8 2.10273 -0.00139 -0.00454 -0.00017 -0.00472 2.09801 A9 2.13385 0.00250 0.00624 0.00298 0.00922 2.14307 A10 2.04268 -0.00036 -0.00104 0.00254 0.00158 2.04426 A11 2.13643 0.00209 0.00808 -0.00077 0.00725 2.14368 A12 2.10407 -0.00173 -0.00708 -0.00177 -0.00890 2.09516 A13 2.13131 0.00026 0.00048 -0.00107 -0.00047 2.13083 A14 2.03077 -0.00005 -0.00067 0.00166 0.00094 2.03171 A15 2.12108 -0.00021 0.00021 -0.00061 -0.00046 2.12062 A16 2.10515 0.00071 0.00057 0.00013 0.00082 2.10597 A17 2.04712 -0.00013 -0.00003 0.00111 0.00104 2.04816 A18 2.13089 -0.00058 -0.00054 -0.00126 -0.00184 2.12905 A19 2.16091 -0.00008 0.00323 -0.00432 -0.00108 2.15983 A20 2.15510 -0.00013 -0.00151 -0.00025 -0.00175 2.15335 A21 1.96706 0.00021 -0.00168 0.00462 0.00294 1.97000 A22 2.15411 0.00055 0.00213 0.00202 0.00417 2.15828 A23 2.15696 -0.00039 -0.00136 -0.00157 -0.00291 2.15405 A24 1.97211 -0.00016 -0.00081 -0.00046 -0.00126 1.97086 D1 -0.01528 -0.00001 0.01677 -0.00728 0.00947 -0.00581 D2 3.13040 0.00003 0.01579 -0.00309 0.01266 -3.14012 D3 3.13029 0.00002 0.01086 -0.00585 0.00501 3.13530 D4 -0.00721 0.00006 0.00987 -0.00166 0.00820 0.00099 D5 -0.04122 0.00005 0.00308 0.00108 0.00417 -0.03705 D6 3.10774 0.00000 -0.00427 0.00231 -0.00194 3.10580 D7 3.09657 0.00003 0.00872 -0.00029 0.00843 3.10500 D8 -0.03765 -0.00003 0.00137 0.00094 0.00231 -0.03534 D9 0.09298 -0.00010 -0.01647 0.00546 -0.01103 0.08195 D10 -3.03031 -0.00017 -0.02864 0.00658 -0.02211 -3.05242 D11 -3.05251 -0.00014 -0.01554 0.00147 -0.01407 -3.06658 D12 0.10739 -0.00021 -0.02770 0.00259 -0.02515 0.08224 D13 -0.11353 -0.00002 -0.00236 0.00178 -0.00059 -0.11412 D14 3.02460 0.00002 -0.00783 -0.00267 -0.01049 3.01411 D15 3.00941 0.00001 0.01009 0.00059 0.01063 3.02004 D16 -0.13564 0.00005 0.00462 -0.00385 0.00073 -0.13491 D17 -3.13402 -0.00052 -0.01797 -0.00181 -0.01978 3.12939 D18 0.00483 -0.00029 -0.00976 -0.00360 -0.01336 -0.00853 D19 0.02682 -0.00055 -0.03080 -0.00056 -0.03136 -0.00455 D20 -3.11752 -0.00032 -0.02259 -0.00236 -0.02494 3.14072 D21 0.06403 0.00020 0.02194 -0.00767 0.01427 0.07829 D22 -3.08589 0.00018 0.02643 -0.01036 0.01609 -3.06980 D23 -3.07418 0.00016 0.02716 -0.00331 0.02385 -3.05033 D24 0.05909 0.00014 0.03166 -0.00600 0.02567 0.08476 D25 -0.02473 0.00047 0.02052 0.00505 0.02555 0.00082 D26 3.13389 -0.00015 0.01027 0.00197 0.01222 -3.13707 D27 3.11328 0.00051 0.01491 0.00046 0.01539 3.12867 D28 -0.01128 -0.00011 0.00467 -0.00262 0.00207 -0.00922 D29 0.01439 -0.00023 -0.02290 0.00658 -0.01630 -0.00191 D30 -3.13493 -0.00017 -0.01520 0.00531 -0.00988 3.13837 D31 -3.11845 -0.00021 -0.02763 0.00940 -0.01822 -3.13667 D32 0.01541 -0.00015 -0.01993 0.00812 -0.01180 0.00362 Item Value Threshold Converged? Maximum Force 0.004114 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.050969 0.001800 NO RMS Displacement 0.015817 0.001200 NO Predicted change in Energy=-1.210601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799982 -0.678578 -0.114702 2 6 0 -0.558500 -0.750427 0.401676 3 6 0 0.169247 0.445137 0.863204 4 6 0 -0.567557 1.736604 0.835603 5 6 0 -1.903506 1.734881 0.213571 6 6 0 -2.483799 0.604308 -0.231602 7 1 0 -2.332917 -1.562596 -0.460123 8 1 0 -0.035009 -1.702127 0.493764 9 1 0 -2.404036 2.700296 0.137214 10 1 0 -3.472005 0.604536 -0.688179 11 6 0 -0.071456 2.869083 1.359894 12 1 0 0.893551 2.935640 1.839275 13 6 0 1.444531 0.343093 1.276859 14 1 0 2.033111 1.183099 1.615551 15 1 0 -0.599908 3.809954 1.348421 16 1 0 1.988209 -0.588079 1.301803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346509 0.000000 3 C 2.469190 1.473770 0.000000 4 C 2.873161 2.524618 1.487121 0.000000 5 C 2.437881 2.832169 2.526216 1.473664 0.000000 6 C 1.458447 2.437853 2.874472 2.468401 1.346519 7 H 1.088496 2.133277 3.470304 3.959813 3.392876 8 H 2.129088 1.090072 2.188367 3.496475 3.922094 9 H 3.441676 3.922172 3.497798 2.188402 1.090131 10 H 2.184244 3.392967 3.961176 3.469771 2.133312 11 C 4.212853 3.775745 2.485992 1.342947 2.440672 12 H 4.912811 4.214526 2.771270 2.140066 3.450835 13 C 3.675203 2.444149 1.344572 2.486982 3.778493 14 H 4.599154 3.453761 2.141168 2.770950 4.215088 15 H 4.871121 4.657801 3.485545 2.136073 2.700589 16 H 4.045376 2.705977 2.137411 3.486178 4.661099 6 7 8 9 10 6 C 0.000000 7 H 2.184138 0.000000 8 H 3.441276 2.491937 0.000000 9 H 2.129684 4.305127 5.012061 0.000000 10 H 1.088583 2.458860 4.304722 2.492798 0.000000 11 C 3.671711 5.297777 4.652685 2.639008 4.570176 12 H 4.596753 5.994285 4.917470 3.718397 5.556991 13 C 4.216097 4.573606 2.642953 4.654747 5.301138 14 H 4.914209 5.559628 3.722910 4.916873 5.995683 15 H 4.040010 5.927768 5.606477 2.439926 4.761448 16 H 4.875652 4.767200 2.446924 5.609055 5.932647 11 12 13 14 15 11 C 0.000000 12 H 1.079572 0.000000 13 C 2.947158 2.709464 0.000000 14 H 2.708710 2.102392 1.080161 0.000000 15 H 1.079180 1.798827 4.025417 3.728876 0.000000 16 H 4.024620 3.728774 1.078559 1.799313 5.103256 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 1.846065 0.730855 0.044526 2 6 0 0.686834 1.415561 0.065675 3 6 0 -0.622569 0.743056 -0.006426 4 6 0 -0.619316 -0.744027 0.003644 5 6 0 0.691666 -1.413594 -0.064856 6 6 0 1.848536 -0.724855 -0.044757 7 1 0 2.811909 1.230556 0.092129 8 1 0 0.670012 2.503558 0.130761 9 1 0 0.677629 -2.501879 -0.126713 10 1 0 2.816120 -1.221360 -0.092482 11 6 0 -1.743563 -1.473900 0.086477 12 1 0 -2.732767 -1.046398 0.151221 13 6 0 -1.752054 1.468212 -0.085701 14 1 0 -2.738878 1.034006 -0.151984 15 1 0 -1.751337 -2.552984 0.098568 16 1 0 -1.766279 2.546653 -0.092997 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2122418 2.3563375 1.3625102 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 186.6685263395 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000228 -0.000039 -0.002552 Ang= -0.29 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) = 0.872992361428E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 -0.000212972 0.000188407 -0.000145513 2 6 0.000568701 -0.000038698 0.000146708 3 6 0.001128941 -0.000412711 0.000333826 4 6 -0.000467024 -0.000228559 0.000085103 5 6 0.000107355 0.000090786 -0.000092289 6 6 -0.000154747 -0.000238841 -0.000041242 7 1 -0.000095760 -0.000032525 -0.000056907 8 1 0.000111206 0.000103807 0.000054490 9 1 0.000138437 -0.000037458 -0.000000997 10 1 -0.000067955 -0.000091394 0.000024192 11 6 0.000421753 0.000379193 0.000242481 12 1 0.000171389 -0.000085039 0.000085326 13 6 -0.001526348 0.000649303 -0.000468483 14 1 -0.000149308 -0.000074541 -0.000077620 15 1 -0.000086624 0.000221316 -0.000087578 16 1 0.000112955 -0.000393046 -0.000001499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526348 RMS 0.000357289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664433 RMS 0.000256068 Search for a local minimum. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 13 12 15 14 16 17 18 DE= -1.13D-04 DEPred=-1.21D-04 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 3.7230D-01 2.7318D-01 Trust test= 9.33D-01 RLast= 9.11D-02 DXMaxT set to 2.73D-01 ITU= 1 0 0 -1 0 -1 1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00756 0.01295 0.01652 0.01775 0.02068 Eigenvalues --- 0.02141 0.02155 0.02156 0.02186 0.02278 Eigenvalues --- 0.02286 0.04167 0.04460 0.13484 0.15525 Eigenvalues --- 0.15896 0.15998 0.16000 0.16048 0.16070 Eigenvalues --- 0.16236 0.21491 0.21868 0.21994 0.24509 Eigenvalues --- 0.25456 0.33541 0.33714 0.33725 0.33795 Eigenvalues --- 0.35858 0.37161 0.37724 0.41883 0.44601 Eigenvalues --- 0.45647 0.46519 0.47731 0.53143 0.59434 Eigenvalues --- 0.61521 0.73106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-7.31522935D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.63819 0.19049 0.17132 Iteration 1 RMS(Cart)= 0.00225427 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000993 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54453 0.00037 0.00059 -0.00015 0.00044 2.54497 R2 2.75607 -0.00002 0.00002 -0.00010 -0.00008 2.75599 R3 2.05696 0.00009 0.00010 0.00009 0.00020 2.05716 R4 2.78502 -0.00035 -0.00075 -0.00013 -0.00089 2.78413 R5 2.05994 -0.00003 0.00021 -0.00031 -0.00010 2.05984 R6 2.81025 -0.00001 -0.00024 0.00074 0.00050 2.81075 R7 2.54087 -0.00166 -0.00175 -0.00083 -0.00258 2.53829 R8 2.78482 0.00003 0.00009 -0.00013 -0.00004 2.78478 R9 2.53780 0.00072 -0.00028 0.00104 0.00076 2.53856 R10 2.54455 0.00037 0.00069 -0.00059 0.00010 2.54466 R11 2.06005 -0.00010 0.00030 -0.00064 -0.00033 2.05972 R12 2.05712 0.00005 0.00022 -0.00012 0.00010 2.05723 R13 2.04009 0.00019 -0.00007 0.00052 0.00046 2.04055 R14 2.03935 0.00024 -0.00029 0.00072 0.00042 2.03978 R15 2.04121 -0.00016 -0.00028 0.00005 -0.00022 2.04099 R16 2.03818 0.00040 -0.00037 0.00108 0.00071 2.03889 A1 2.10595 -0.00002 -0.00044 0.00040 -0.00001 2.10593 A2 2.12914 0.00008 0.00051 0.00008 0.00058 2.12972 A3 2.04810 -0.00007 -0.00008 -0.00048 -0.00057 2.04754 A4 2.13187 -0.00014 -0.00005 -0.00053 -0.00056 2.13131 A5 2.11971 0.00023 0.00010 0.00124 0.00133 2.12104 A6 2.03159 -0.00009 -0.00005 -0.00072 -0.00077 2.03082 A7 2.04208 0.00034 0.00096 0.00023 0.00122 2.04330 A8 2.09801 -0.00013 0.00000 -0.00045 -0.00045 2.09756 A9 2.14307 -0.00022 -0.00098 0.00021 -0.00078 2.14229 A10 2.04426 -0.00018 -0.00096 -0.00020 -0.00115 2.04312 A11 2.14368 -0.00029 0.00042 -0.00115 -0.00075 2.14293 A12 2.09516 0.00047 0.00056 0.00139 0.00194 2.09710 A13 2.13083 0.00002 0.00035 -0.00003 0.00036 2.13119 A14 2.03171 -0.00010 -0.00059 -0.00027 -0.00087 2.03084 A15 2.12062 0.00009 0.00024 0.00028 0.00051 2.12114 A16 2.10597 -0.00003 -0.00008 0.00016 0.00011 2.10609 A17 2.04816 -0.00007 -0.00039 -0.00025 -0.00065 2.04751 A18 2.12905 0.00010 0.00046 0.00009 0.00054 2.12959 A19 2.15983 -0.00012 0.00161 -0.00173 -0.00011 2.15972 A20 2.15335 0.00005 0.00007 0.00035 0.00042 2.15377 A21 1.97000 0.00007 -0.00170 0.00138 -0.00031 1.96969 A22 2.15828 -0.00005 -0.00071 0.00043 -0.00027 2.15801 A23 2.15405 -0.00008 0.00054 -0.00051 0.00004 2.15408 A24 1.97086 0.00012 0.00015 0.00008 0.00023 1.97109 D1 -0.00581 0.00002 0.00289 -0.00189 0.00099 -0.00482 D2 -3.14012 0.00001 0.00136 -0.00055 0.00080 -3.13932 D3 3.13530 0.00002 0.00228 -0.00133 0.00094 3.13625 D4 0.00099 0.00001 0.00075 0.00000 0.00075 0.00174 D5 -0.03705 0.00004 -0.00035 0.00219 0.00184 -0.03521 D6 3.10580 0.00001 -0.00090 0.00141 0.00051 3.10630 D7 3.10500 0.00004 0.00023 0.00166 0.00188 3.10689 D8 -0.03534 0.00001 -0.00032 0.00088 0.00056 -0.03478 D9 0.08195 -0.00002 -0.00221 0.00079 -0.00143 0.08052 D10 -3.05242 0.00002 -0.00278 0.00237 -0.00044 -3.05285 D11 -3.06658 -0.00001 -0.00076 -0.00048 -0.00123 -3.06781 D12 0.08224 0.00003 -0.00133 0.00110 -0.00024 0.08200 D13 -0.11412 -0.00001 -0.00067 0.00004 -0.00063 -0.11475 D14 3.01411 0.00008 0.00085 0.00279 0.00364 3.01776 D15 3.02004 -0.00005 -0.00005 -0.00158 -0.00165 3.01840 D16 -0.13491 0.00004 0.00147 0.00116 0.00263 -0.13228 D17 3.12939 -0.00003 0.00039 -0.00144 -0.00105 3.12833 D18 -0.00853 -0.00004 0.00116 -0.00236 -0.00120 -0.00974 D19 -0.00455 0.00001 -0.00025 0.00023 -0.00002 -0.00456 D20 3.14072 0.00000 0.00052 -0.00069 -0.00016 3.14055 D21 0.07829 0.00004 0.00310 0.00026 0.00336 0.08165 D22 -3.06980 0.00004 0.00413 -0.00124 0.00289 -3.06691 D23 -3.05033 -0.00004 0.00160 -0.00238 -0.00078 -3.05111 D24 0.08476 -0.00005 0.00263 -0.00388 -0.00124 0.08351 D25 0.00082 -0.00006 -0.00152 -0.00405 -0.00558 -0.00476 D26 -3.13707 -0.00012 -0.00056 -0.00577 -0.00633 3.13979 D27 3.12867 0.00003 0.00005 -0.00124 -0.00120 3.12748 D28 -0.00922 -0.00003 0.00101 -0.00296 -0.00194 -0.01116 D29 -0.00191 -0.00008 -0.00273 -0.00136 -0.00408 -0.00599 D30 3.13837 -0.00005 -0.00215 -0.00055 -0.00269 3.13568 D31 -3.13667 -0.00007 -0.00381 0.00021 -0.00359 -3.14026 D32 0.00362 -0.00004 -0.00323 0.00103 -0.00220 0.00142 Item Value Threshold Converged? Maximum Force 0.001664 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.008587 0.001800 NO RMS Displacement 0.002254 0.001200 NO Predicted change in Energy=-7.009404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799729 -0.679022 -0.114969 2 6 0 -0.557742 -0.750546 0.400840 3 6 0 0.168091 0.445008 0.863899 4 6 0 -0.568777 1.736771 0.837547 5 6 0 -1.903835 1.734451 0.213657 6 6 0 -2.484404 0.603496 -0.230350 7 1 0 -2.332778 -1.562788 -0.461186 8 1 0 -0.032181 -1.701166 0.491697 9 1 0 -2.403199 2.700135 0.135608 10 1 0 -3.473039 0.602746 -0.686125 11 6 0 -0.070230 2.869303 1.360433 12 1 0 0.894258 2.933999 1.841654 13 6 0 1.442213 0.343684 1.276875 14 1 0 2.029999 1.183980 1.615850 15 1 0 -0.595364 3.812237 1.345431 16 1 0 1.986690 -0.587465 1.301368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.468591 1.473298 0.000000 4 C 2.873776 2.525388 1.487387 0.000000 5 C 2.437968 2.832352 2.525540 1.473643 0.000000 6 C 1.458405 2.438003 2.873713 2.468672 1.346575 7 H 1.088600 2.133912 3.470078 3.960492 3.392815 8 H 2.130034 1.090021 2.187397 3.496707 3.922226 9 H 3.441753 3.922150 3.496789 2.187668 1.089954 10 H 2.183830 3.392912 3.960465 3.470205 2.133721 11 C 4.214095 3.776479 2.486071 1.343350 2.442354 12 H 4.913233 4.214276 2.770992 2.140574 3.452334 13 C 3.673328 2.442252 1.343206 2.485514 3.776334 14 H 4.597099 3.451817 2.139675 2.768568 4.212388 15 H 4.873876 4.659684 3.486110 2.136869 2.703738 16 H 4.043681 2.704011 2.136512 3.485343 4.659463 6 7 8 9 10 6 C 0.000000 7 H 2.183818 0.000000 8 H 3.441833 2.493969 0.000000 9 H 2.129886 4.305070 5.011983 0.000000 10 H 1.088637 2.457708 4.305203 2.493761 0.000000 11 C 3.673243 5.299137 4.652455 2.640372 4.572176 12 H 4.597804 5.994825 4.915835 3.720015 5.558569 13 C 4.213970 4.572313 2.640408 4.652154 5.299073 14 H 4.911746 5.558114 3.720265 4.913561 5.993358 15 H 4.043214 5.930713 5.607463 2.443095 4.765403 16 H 4.873933 4.766094 2.443713 5.606999 5.930882 11 12 13 14 15 11 C 0.000000 12 H 1.079813 0.000000 13 C 2.945032 2.707206 0.000000 14 H 2.704905 2.098443 1.080043 0.000000 15 H 1.079405 1.799031 4.023341 3.724700 0.000000 16 H 4.022891 3.726396 1.078932 1.799665 5.101600 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 1.847580 0.727483 0.044130 2 6 0 0.689500 1.414609 0.064486 3 6 0 -0.620452 0.744010 -0.005716 4 6 0 -0.620976 -0.743337 0.005278 5 6 0 0.688925 -1.414777 -0.065089 6 6 0 1.847168 -0.728284 -0.043560 7 1 0 2.814788 1.224822 0.091159 8 1 0 0.673381 2.502682 0.127612 9 1 0 0.672236 -2.502722 -0.129100 10 1 0 2.814147 -1.226187 -0.090183 11 6 0 -1.748150 -1.469694 0.085719 12 1 0 -2.735950 -1.038684 0.152630 13 6 0 -1.747514 1.470366 -0.085331 14 1 0 -2.734881 1.037638 -0.151262 15 1 0 -1.760316 -2.549007 0.092851 16 1 0 -1.759890 2.549199 -0.093209 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2139752 2.3563434 1.3627717 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 186.6794296147 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000019 0.000023 0.001050 Ang= 0.12 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) = 0.872937236799E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.000015498 0.000021295 0.000022446 2 6 -0.000029842 -0.000179069 -0.000044461 3 6 -0.000234966 0.000059540 0.000055783 4 6 -0.000122659 0.000038791 -0.000127223 5 6 0.000124460 0.000189036 0.000092507 6 6 -0.000062668 -0.000160155 -0.000107814 7 1 0.000001582 -0.000019527 -0.000035287 8 1 -0.000008989 0.000018816 0.000001073 9 1 0.000008217 0.000009313 0.000014827 10 1 -0.000034320 -0.000013398 0.000020910 11 6 0.000092289 0.000067822 0.000038941 12 1 0.000061390 -0.000109553 -0.000010962 13 6 0.000197079 0.000334878 0.000086848 14 1 0.000007982 -0.000031339 0.000005922 15 1 -0.000108038 0.000030289 -0.000013161 16 1 0.000123980 -0.000256738 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334878 RMS 0.000104096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337002 RMS 0.000070863 Search for a local minimum. Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 13 12 15 14 16 17 18 19 DE= -5.51D-06 DEPred=-7.01D-06 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 4.5943D-01 4.2765D-02 Trust test= 7.86D-01 RLast= 1.43D-02 DXMaxT set to 2.73D-01 ITU= 1 1 0 0 -1 0 -1 1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00745 0.01419 0.01645 0.01780 0.02059 Eigenvalues --- 0.02136 0.02147 0.02164 0.02169 0.02278 Eigenvalues --- 0.02282 0.04289 0.04463 0.13255 0.15301 Eigenvalues --- 0.15894 0.15996 0.16009 0.16016 0.16072 Eigenvalues --- 0.16239 0.21084 0.21923 0.21992 0.24108 Eigenvalues --- 0.25575 0.33509 0.33723 0.33731 0.33792 Eigenvalues --- 0.36030 0.37133 0.37828 0.41815 0.44652 Eigenvalues --- 0.45820 0.46975 0.49844 0.53235 0.59034 Eigenvalues --- 0.70340 0.74174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-5.75160462D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02830 0.03311 -0.02553 -0.03588 Iteration 1 RMS(Cart)= 0.00064158 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00004 -0.00007 0.00018 0.00011 2.54508 R2 2.75599 0.00003 0.00000 0.00008 0.00008 2.75607 R3 2.05716 0.00003 -0.00001 0.00011 0.00010 2.05725 R4 2.78413 0.00016 0.00011 0.00025 0.00035 2.78448 R5 2.05984 -0.00002 -0.00004 -0.00006 -0.00010 2.05974 R6 2.81075 0.00003 -0.00004 0.00018 0.00014 2.81089 R7 2.53829 0.00034 0.00025 0.00010 0.00035 2.53864 R8 2.78478 -0.00006 -0.00001 -0.00015 -0.00016 2.78462 R9 2.53856 0.00001 0.00004 0.00014 0.00018 2.53874 R10 2.54466 0.00023 -0.00006 0.00058 0.00052 2.54517 R11 2.05972 0.00000 -0.00005 0.00000 -0.00005 2.05966 R12 2.05723 0.00002 -0.00003 0.00008 0.00006 2.05728 R13 2.04055 0.00004 0.00001 0.00017 0.00018 2.04073 R14 2.03978 0.00008 0.00004 0.00018 0.00023 2.04001 R15 2.04099 -0.00002 0.00005 -0.00014 -0.00009 2.04090 R16 2.03889 0.00028 0.00006 0.00057 0.00063 2.03951 A1 2.10593 0.00001 0.00007 0.00008 0.00014 2.10608 A2 2.12972 -0.00001 -0.00006 -0.00002 -0.00008 2.12963 A3 2.04754 0.00000 0.00000 -0.00006 -0.00006 2.04747 A4 2.13131 -0.00003 -0.00002 -0.00015 -0.00017 2.13114 A5 2.12104 0.00002 0.00003 0.00016 0.00019 2.12123 A6 2.03082 0.00001 -0.00001 -0.00002 -0.00003 2.03079 A7 2.04330 0.00001 -0.00010 0.00015 0.00004 2.04334 A8 2.09756 0.00003 0.00006 -0.00005 0.00000 2.09757 A9 2.14229 -0.00004 0.00005 -0.00010 -0.00005 2.14224 A10 2.04312 0.00004 0.00015 0.00009 0.00024 2.04335 A11 2.14293 -0.00013 -0.00021 -0.00038 -0.00059 2.14234 A12 2.09710 0.00008 0.00007 0.00028 0.00035 2.09745 A13 2.13119 -0.00003 -0.00006 -0.00010 -0.00016 2.13103 A14 2.03084 0.00000 0.00009 -0.00014 -0.00006 2.03078 A15 2.12114 0.00003 -0.00003 0.00024 0.00021 2.12135 A16 2.10609 0.00000 0.00001 0.00002 0.00002 2.10611 A17 2.04751 -0.00001 0.00005 -0.00012 -0.00007 2.04744 A18 2.12959 0.00001 -0.00005 0.00010 0.00005 2.12964 A19 2.15972 -0.00011 -0.00032 -0.00060 -0.00093 2.15879 A20 2.15377 -0.00002 0.00002 -0.00020 -0.00018 2.15360 A21 1.96969 0.00013 0.00030 0.00080 0.00111 1.97080 A22 2.15801 0.00005 0.00008 0.00033 0.00041 2.15841 A23 2.15408 -0.00005 -0.00007 -0.00041 -0.00048 2.15361 A24 1.97109 0.00000 -0.00001 0.00008 0.00007 1.97116 D1 -0.00482 -0.00001 -0.00071 0.00029 -0.00042 -0.00524 D2 -3.13932 0.00000 -0.00044 0.00016 -0.00028 -3.13960 D3 3.13625 -0.00001 -0.00052 0.00000 -0.00052 3.13572 D4 0.00174 -0.00001 -0.00025 -0.00013 -0.00038 0.00136 D5 -0.03521 0.00001 0.00007 0.00058 0.00065 -0.03456 D6 3.10630 0.00002 0.00023 0.00093 0.00116 3.10747 D7 3.10689 0.00001 -0.00012 0.00086 0.00074 3.10763 D8 -0.03478 0.00003 0.00005 0.00121 0.00126 -0.03352 D9 0.08052 -0.00001 0.00058 -0.00111 -0.00053 0.07999 D10 -3.05285 0.00001 0.00089 -0.00040 0.00049 -3.05236 D11 -3.06781 -0.00001 0.00033 -0.00099 -0.00067 -3.06848 D12 0.08200 0.00001 0.00063 -0.00028 0.00035 0.08235 D13 -0.11475 0.00002 0.00013 0.00108 0.00122 -0.11354 D14 3.01776 0.00001 0.00008 0.00024 0.00031 3.01807 D15 3.01840 0.00000 -0.00019 0.00035 0.00017 3.01856 D16 -0.13228 -0.00001 -0.00024 -0.00049 -0.00074 -0.13302 D17 3.12833 0.00000 0.00017 -0.00056 -0.00039 3.12794 D18 -0.00974 -0.00001 -0.00009 -0.00075 -0.00083 -0.01057 D19 -0.00456 0.00002 0.00050 0.00019 0.00069 -0.00387 D20 3.14055 0.00001 0.00024 0.00000 0.00025 3.14080 D21 0.08165 -0.00002 -0.00076 -0.00031 -0.00107 0.08059 D22 -3.06691 -0.00002 -0.00101 -0.00007 -0.00109 -3.06800 D23 -3.05111 -0.00001 -0.00070 0.00052 -0.00018 -3.05129 D24 0.08351 0.00000 -0.00096 0.00075 -0.00020 0.08331 D25 -0.00476 0.00002 -0.00021 0.00150 0.00129 -0.00347 D26 3.13979 0.00003 -0.00024 0.00162 0.00139 3.14117 D27 3.12748 0.00000 -0.00026 0.00063 0.00036 3.12784 D28 -0.01116 0.00002 -0.00030 0.00075 0.00045 -0.01071 D29 -0.00599 0.00001 0.00069 -0.00055 0.00014 -0.00585 D30 3.13568 -0.00001 0.00052 -0.00091 -0.00040 3.13528 D31 -3.14026 0.00000 0.00096 -0.00079 0.00016 -3.14010 D32 0.00142 -0.00001 0.00078 -0.00116 -0.00038 0.00104 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.002142 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-5.728780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799616 -0.679030 -0.115337 2 6 0 -0.557750 -0.750624 0.400909 3 6 0 0.167839 0.445170 0.864326 4 6 0 -0.568963 1.737038 0.837115 5 6 0 -1.904144 1.734663 0.213695 6 6 0 -2.484629 0.603384 -0.230428 7 1 0 -2.332325 -1.562789 -0.462257 8 1 0 -0.032039 -1.701097 0.491809 9 1 0 -2.403633 2.700287 0.136092 10 1 0 -3.473579 0.602317 -0.685591 11 6 0 -0.069913 2.869420 1.360090 12 1 0 0.895155 2.932891 1.840521 13 6 0 1.442180 0.344101 1.277284 14 1 0 2.030153 1.184231 1.616194 15 1 0 -0.595218 3.812407 1.345776 16 1 0 1.986454 -0.587546 1.302031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346798 0.000000 3 C 2.468693 1.473485 0.000000 4 C 2.873858 2.525641 1.487461 0.000000 5 C 2.438258 2.832750 2.525713 1.473556 0.000000 6 C 1.458450 2.438193 2.873866 2.468724 1.346848 7 H 1.088651 2.133960 3.470237 3.960641 3.393146 8 H 2.130158 1.089970 2.187506 3.496898 3.922571 9 H 3.442069 3.922524 3.496905 2.187532 1.089928 10 H 2.183848 3.393079 3.960664 3.470305 2.134021 11 C 4.214291 3.776602 2.485819 1.343443 2.442600 12 H 4.912550 4.213277 2.769603 2.140217 3.452302 13 C 3.673613 2.442576 1.343389 2.485703 3.776608 14 H 4.597508 3.452220 2.140031 2.769109 4.212917 15 H 4.874263 4.659981 3.486020 2.136956 2.704055 16 H 4.043714 2.703995 2.136691 3.485684 4.659815 6 7 8 9 10 6 C 0.000000 7 H 2.183860 0.000000 8 H 3.442013 2.494130 0.000000 9 H 2.130235 4.305453 5.012302 0.000000 10 H 1.088667 2.457646 4.305366 2.494278 0.000000 11 C 3.673625 5.299427 4.652415 2.640648 4.572690 12 H 4.597649 5.994210 4.914525 3.720375 5.558656 13 C 4.214292 4.572649 2.640668 4.652334 5.299456 14 H 4.912297 5.558534 3.720483 4.914020 5.993989 15 H 4.043776 5.931211 5.607598 2.443463 4.766140 16 H 4.874149 4.766095 2.443515 5.607328 5.931136 11 12 13 14 15 11 C 0.000000 12 H 1.079908 0.000000 13 C 2.944575 2.705237 0.000000 14 H 2.704761 2.096749 1.079996 0.000000 15 H 1.079525 1.799870 4.023038 3.724649 0.000000 16 H 4.022764 3.724833 1.079265 1.799945 5.101621 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 1.847564 0.727825 0.043733 2 6 0 0.689362 1.414850 0.064473 3 6 0 -0.620590 0.743796 -0.005315 4 6 0 -0.620711 -0.743630 0.004981 5 6 0 0.689185 -1.414948 -0.064830 6 6 0 1.847490 -0.728018 -0.043424 7 1 0 2.814743 1.225409 0.089964 8 1 0 0.672930 2.502874 0.127463 9 1 0 0.672545 -2.502899 -0.128286 10 1 0 2.814657 -1.225694 -0.089260 11 6 0 -1.748176 -1.469712 0.085391 12 1 0 -2.735589 -1.037461 0.151547 13 6 0 -1.748005 1.469920 -0.085150 14 1 0 -2.735373 1.037322 -0.151154 15 1 0 -1.760411 -2.549139 0.093296 16 1 0 -1.760206 2.549089 -0.092721 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2140275 2.3559385 1.3626228 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 186.6730239843 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 -0.000067 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) = 0.872930255466E-01 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031319 0.000048334 0.000034552 2 6 -0.000042160 -0.000010010 -0.000011158 3 6 -0.000064048 0.000009644 -0.000036267 4 6 -0.000057441 0.000020826 0.000011885 5 6 0.000005171 -0.000108171 -0.000019496 6 6 0.000074224 0.000066068 0.000025564 7 1 0.000009766 0.000001556 -0.000016773 8 1 -0.000010183 0.000009355 -0.000002386 9 1 -0.000009539 -0.000007504 0.000000031 10 1 0.000002421 0.000005286 0.000018624 11 6 0.000023933 -0.000002347 -0.000018035 12 1 0.000003600 -0.000024656 -0.000003490 13 6 0.000009409 0.000143562 0.000040853 14 1 -0.000011945 -0.000026155 -0.000006697 15 1 -0.000019111 -0.000018942 -0.000014056 16 1 0.000054584 -0.000106845 -0.000003149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143562 RMS 0.000040758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129448 RMS 0.000027508 Search for a local minimum. Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 13 12 15 14 16 17 18 19 20 DE= -6.98D-07 DEPred=-5.73D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.50D-03 DXMaxT set to 2.73D-01 ITU= 0 1 1 0 0 -1 0 -1 1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00756 0.01475 0.01620 0.01705 0.01896 Eigenvalues --- 0.02075 0.02145 0.02159 0.02169 0.02279 Eigenvalues --- 0.02303 0.04306 0.04464 0.11619 0.15271 Eigenvalues --- 0.15900 0.15992 0.16001 0.16017 0.16117 Eigenvalues --- 0.16290 0.20240 0.21902 0.21990 0.23737 Eigenvalues --- 0.25507 0.33414 0.33724 0.33730 0.33808 Eigenvalues --- 0.35810 0.37014 0.37813 0.41549 0.44672 Eigenvalues --- 0.45915 0.47723 0.49963 0.57968 0.61048 Eigenvalues --- 0.69668 0.74115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.41122148D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05641 0.02561 -0.02992 -0.02561 -0.02649 Iteration 1 RMS(Cart)= 0.00048044 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54508 -0.00006 -0.00004 -0.00007 -0.00011 2.54497 R2 2.75607 -0.00004 0.00000 -0.00008 -0.00008 2.75599 R3 2.05725 0.00000 0.00001 0.00002 0.00002 2.05728 R4 2.78448 -0.00002 0.00006 -0.00003 0.00002 2.78451 R5 2.05974 -0.00001 -0.00004 -0.00003 -0.00007 2.05967 R6 2.81089 -0.00003 0.00006 -0.00006 0.00000 2.81090 R7 2.53864 0.00006 0.00007 0.00002 0.00009 2.53873 R8 2.78462 -0.00006 -0.00002 -0.00014 -0.00016 2.78446 R9 2.53874 -0.00005 0.00010 -0.00013 -0.00003 2.53871 R10 2.54517 -0.00013 -0.00005 -0.00015 -0.00020 2.54498 R11 2.05966 0.00000 -0.00007 0.00004 -0.00003 2.05963 R12 2.05728 -0.00001 -0.00002 0.00000 -0.00002 2.05726 R13 2.04073 0.00000 0.00005 0.00001 0.00006 2.04079 R14 2.04001 -0.00001 0.00009 -0.00002 0.00007 2.04007 R15 2.04090 -0.00003 0.00002 -0.00013 -0.00011 2.04079 R16 2.03951 0.00012 0.00014 0.00024 0.00038 2.03989 A1 2.10608 0.00001 0.00007 0.00001 0.00007 2.10615 A2 2.12963 -0.00001 -0.00003 -0.00001 -0.00003 2.12960 A3 2.04747 0.00000 -0.00004 0.00000 -0.00004 2.04744 A4 2.13114 -0.00002 -0.00005 -0.00006 -0.00011 2.13103 A5 2.12123 0.00000 0.00011 -0.00001 0.00009 2.12133 A6 2.03079 0.00001 -0.00006 0.00007 0.00002 2.03081 A7 2.04334 -0.00001 -0.00003 0.00005 0.00002 2.04336 A8 2.09757 0.00001 -0.00002 0.00003 0.00001 2.09757 A9 2.14224 0.00000 0.00005 -0.00008 -0.00003 2.14221 A10 2.04335 0.00000 0.00006 -0.00004 0.00002 2.04337 A11 2.14234 -0.00002 -0.00019 -0.00005 -0.00023 2.14211 A12 2.09745 0.00002 0.00013 0.00009 0.00022 2.09766 A13 2.13103 0.00001 -0.00003 0.00004 0.00000 2.13103 A14 2.03078 0.00001 0.00001 0.00001 0.00002 2.03081 A15 2.12135 -0.00002 0.00002 -0.00005 -0.00003 2.12132 A16 2.10611 0.00001 0.00002 0.00002 0.00004 2.10614 A17 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A18 2.12964 -0.00001 -0.00002 -0.00002 -0.00004 2.12960 A19 2.15879 -0.00001 -0.00031 0.00001 -0.00030 2.15849 A20 2.15360 -0.00002 0.00002 -0.00020 -0.00018 2.15342 A21 1.97080 0.00004 0.00029 0.00019 0.00048 1.97127 A22 2.15841 0.00001 0.00009 0.00008 0.00017 2.15858 A23 2.15361 -0.00002 -0.00010 -0.00011 -0.00021 2.15340 A24 1.97116 0.00000 0.00001 0.00003 0.00004 1.97120 D1 -0.00524 -0.00001 -0.00043 -0.00004 -0.00046 -0.00570 D2 -3.13960 0.00000 -0.00021 -0.00008 -0.00029 -3.13988 D3 3.13572 -0.00001 -0.00032 -0.00029 -0.00061 3.13511 D4 0.00136 -0.00001 -0.00011 -0.00033 -0.00043 0.00093 D5 -0.03456 0.00000 0.00023 0.00017 0.00040 -0.03417 D6 3.10747 0.00001 0.00025 0.00043 0.00068 3.10815 D7 3.10763 0.00001 0.00013 0.00041 0.00054 3.10817 D8 -0.03352 0.00001 0.00016 0.00067 0.00082 -0.03270 D9 0.07999 0.00000 0.00024 -0.00016 0.00008 0.08007 D10 -3.05236 0.00000 0.00051 -0.00022 0.00029 -3.05207 D11 -3.06848 0.00000 0.00003 -0.00012 -0.00009 -3.06857 D12 0.08235 0.00000 0.00030 -0.00018 0.00012 0.08247 D13 -0.11354 0.00000 0.00012 0.00022 0.00034 -0.11319 D14 3.01807 0.00001 0.00023 0.00063 0.00085 3.01892 D15 3.01856 0.00001 -0.00016 0.00029 0.00013 3.01869 D16 -0.13302 0.00001 -0.00006 0.00069 0.00064 -0.13238 D17 3.12794 0.00000 -0.00009 0.00003 -0.00006 3.12788 D18 -0.01057 0.00000 -0.00027 0.00023 -0.00004 -0.01061 D19 -0.00387 0.00000 0.00020 -0.00004 0.00016 -0.00371 D20 3.14080 0.00000 0.00002 0.00016 0.00018 3.14098 D21 0.08059 0.00000 -0.00032 -0.00010 -0.00042 0.08017 D22 -3.06800 0.00000 -0.00052 0.00006 -0.00047 -3.06846 D23 -3.05129 -0.00001 -0.00041 -0.00050 -0.00091 -3.05220 D24 0.08331 -0.00001 -0.00062 -0.00034 -0.00096 0.08235 D25 -0.00347 0.00000 -0.00025 -0.00015 -0.00039 -0.00386 D26 3.14117 0.00000 -0.00040 0.00017 -0.00024 3.14094 D27 3.12784 0.00000 -0.00014 0.00027 0.00013 3.12797 D28 -0.01071 0.00000 -0.00030 0.00058 0.00028 -0.01042 D29 -0.00585 0.00000 0.00016 -0.00010 0.00006 -0.00579 D30 3.13528 0.00000 0.00013 -0.00037 -0.00024 3.13504 D31 -3.14010 0.00000 0.00037 -0.00027 0.00011 -3.13999 D32 0.00104 0.00000 0.00034 -0.00053 -0.00019 0.00085 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001843 0.001800 NO RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-1.222717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799431 -0.678918 -0.115608 2 6 0 -0.557766 -0.750615 0.400950 3 6 0 0.167648 0.445212 0.864595 4 6 0 -0.569213 1.737045 0.837298 5 6 0 -1.904371 1.734570 0.214028 6 6 0 -2.484621 0.603385 -0.230325 7 1 0 -2.331860 -1.562585 -0.463233 8 1 0 -0.032014 -1.701024 0.491829 9 1 0 -2.404093 2.700081 0.136766 10 1 0 -3.473695 0.602254 -0.685194 11 6 0 -0.069676 2.869466 1.359681 12 1 0 0.895607 2.932507 1.839813 13 6 0 1.442026 0.344254 1.277620 14 1 0 2.029995 1.184266 1.616650 15 1 0 -0.594900 3.812536 1.345142 16 1 0 1.986336 -0.587610 1.302215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.468576 1.473497 0.000000 4 C 2.873734 2.525665 1.487462 0.000000 5 C 2.438154 2.832742 2.525657 1.473472 0.000000 6 C 1.458405 2.438154 2.873744 2.468561 1.346744 7 H 1.088665 2.133897 3.470146 3.960539 3.393031 8 H 2.130128 1.089933 2.187498 3.496892 3.922525 9 H 3.441939 3.922501 3.496859 2.187457 1.089910 10 H 2.183801 3.393022 3.960541 3.470122 2.133897 11 C 4.214210 3.776557 2.485648 1.343428 2.442666 12 H 4.912158 4.212838 2.769045 2.140061 3.452261 13 C 3.673556 2.442633 1.343436 2.485727 3.776583 14 H 4.597465 3.452275 2.140123 2.769267 4.213006 15 H 4.874202 4.659959 3.485868 2.136873 2.704085 16 H 4.043586 2.703942 2.136786 3.485828 4.659856 6 7 8 9 10 6 C 0.000000 7 H 2.183806 0.000000 8 H 3.441961 2.494113 0.000000 9 H 2.130111 4.305292 5.012240 0.000000 10 H 1.088657 2.457556 4.305304 2.494102 0.000000 11 C 3.673582 5.299394 4.652308 2.640780 4.572648 12 H 4.597415 5.993865 4.913975 3.720539 5.558465 13 C 4.214215 4.572616 2.640724 4.652322 5.299388 14 H 4.912281 5.558497 3.720484 4.914152 5.993983 15 H 4.043735 5.931203 5.607524 2.443544 4.766092 16 H 4.874074 4.765941 2.443389 5.607409 5.931062 11 12 13 14 15 11 C 0.000000 12 H 1.079940 0.000000 13 C 2.944262 2.704383 0.000000 14 H 2.704543 2.095944 1.079940 0.000000 15 H 1.079561 1.800212 4.022762 3.724459 0.000000 16 H 4.022668 3.724234 1.079466 1.800089 5.101559 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 1.847450 0.727937 0.043342 2 6 0 0.689291 1.414907 0.064430 3 6 0 -0.620601 0.743681 -0.005089 4 6 0 -0.620554 -0.743746 0.005194 5 6 0 0.689339 -1.414901 -0.064439 6 6 0 1.847479 -0.727889 -0.043352 7 1 0 2.814635 1.225609 0.088809 8 1 0 0.672754 2.502897 0.127347 9 1 0 0.672844 -2.502863 -0.127451 10 1 0 2.814676 -1.225518 -0.088841 11 6 0 -1.748143 -1.469687 0.084884 12 1 0 -2.735423 -1.037008 0.150746 13 6 0 -1.748157 1.469674 -0.084927 14 1 0 -2.735496 1.037131 -0.150798 15 1 0 -1.760334 -2.549152 0.092565 16 1 0 -1.760274 2.549044 -0.092637 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143270 2.3560005 1.3626703 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 186.6756411459 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 -0.000031 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) = 0.872929042653E-01 A.U. after 8 cycles NFock= 7 Conv=0.91D-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 -0.000022584 -0.000003373 -0.000007315 2 6 0.000029017 0.000020586 0.000011249 3 6 -0.000000634 -0.000006942 -0.000009108 4 6 0.000016570 -0.000005666 -0.000005205 5 6 0.000017699 0.000002402 0.000020242 6 6 -0.000007359 -0.000015082 -0.000007711 7 1 0.000002781 -0.000001417 -0.000003945 8 1 -0.000002052 -0.000006349 -0.000003119 9 1 -0.000013818 0.000011782 -0.000000822 10 1 -0.000005504 0.000001808 0.000001162 11 6 -0.000000017 0.000020954 0.000001050 12 1 -0.000013623 0.000011021 -0.000006534 13 6 -0.000016828 0.000027264 0.000015340 14 1 -0.000007540 -0.000012160 -0.000002983 15 1 0.000013481 -0.000025162 -0.000001478 16 1 0.000010411 -0.000019666 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029017 RMS 0.000012521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028519 RMS 0.000008564 Search for a local minimum. Step number 21 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 13 12 15 14 16 17 18 19 20 21 DE= -1.21D-07 DEPred=-1.22D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 2.70D-03 DXMaxT set to 2.73D-01 ITU= 0 0 1 1 0 0 -1 0 -1 1 0 -1 0 -1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00738 0.01291 0.01494 0.01670 0.01827 Eigenvalues --- 0.02073 0.02149 0.02169 0.02172 0.02287 Eigenvalues --- 0.02366 0.04303 0.04464 0.12632 0.15434 Eigenvalues --- 0.15918 0.16000 0.16005 0.16026 0.16198 Eigenvalues --- 0.16330 0.21492 0.21901 0.21993 0.24496 Eigenvalues --- 0.26050 0.33523 0.33724 0.33750 0.33879 Eigenvalues --- 0.36060 0.36973 0.37792 0.41562 0.44697 Eigenvalues --- 0.45826 0.47515 0.50508 0.58326 0.61997 Eigenvalues --- 0.71158 0.74487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.19898394D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03985 0.00395 -0.04145 -0.00131 -0.00104 Iteration 1 RMS(Cart)= 0.00036761 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00002 0.00000 0.00004 0.00004 2.54500 R2 2.75599 0.00000 0.00000 -0.00002 -0.00002 2.75597 R3 2.05728 0.00000 0.00001 0.00001 0.00001 2.05729 R4 2.78451 -0.00001 0.00002 -0.00002 0.00000 2.78450 R5 2.05967 0.00000 -0.00001 0.00000 0.00000 2.05967 R6 2.81090 0.00000 0.00001 0.00000 0.00002 2.81091 R7 2.53873 -0.00001 0.00002 -0.00002 0.00000 2.53873 R8 2.78446 0.00000 -0.00001 -0.00001 -0.00002 2.78443 R9 2.53871 0.00000 0.00001 0.00001 0.00002 2.53873 R10 2.54498 0.00002 0.00001 0.00002 0.00003 2.54500 R11 2.05963 0.00002 -0.00001 0.00005 0.00004 2.05967 R12 2.05726 0.00000 0.00000 0.00001 0.00001 2.05728 R13 2.04079 -0.00001 0.00001 -0.00003 -0.00002 2.04077 R14 2.04007 -0.00003 0.00002 -0.00004 -0.00003 2.04005 R15 2.04079 -0.00001 -0.00001 -0.00005 -0.00006 2.04073 R16 2.03989 0.00002 0.00005 0.00008 0.00012 2.04002 A1 2.10615 -0.00001 0.00001 -0.00001 0.00000 2.10615 A2 2.12960 0.00000 -0.00001 -0.00001 -0.00002 2.12958 A3 2.04744 0.00000 -0.00001 0.00002 0.00001 2.04745 A4 2.13103 0.00001 -0.00001 0.00002 0.00000 2.13103 A5 2.12133 -0.00001 0.00001 -0.00005 -0.00003 2.12130 A6 2.03081 0.00000 0.00000 0.00003 0.00003 2.03083 A7 2.04336 0.00000 0.00000 0.00001 0.00001 2.04337 A8 2.09757 -0.00001 -0.00001 -0.00003 -0.00003 2.09754 A9 2.14221 0.00001 0.00000 0.00001 0.00002 2.14223 A10 2.04337 0.00000 0.00001 0.00000 0.00001 2.04339 A11 2.14211 0.00002 -0.00003 0.00006 0.00003 2.14213 A12 2.09766 -0.00002 0.00002 -0.00006 -0.00004 2.09763 A13 2.13103 0.00000 -0.00001 0.00003 0.00002 2.13106 A14 2.03081 0.00000 0.00000 0.00003 0.00003 2.03083 A15 2.12132 -0.00001 0.00001 -0.00006 -0.00005 2.12127 A16 2.10614 0.00000 0.00000 -0.00001 -0.00001 2.10614 A17 2.04744 0.00000 0.00000 0.00002 0.00002 2.04746 A18 2.12960 0.00000 0.00000 -0.00001 -0.00001 2.12959 A19 2.15849 0.00002 -0.00005 0.00006 0.00001 2.15849 A20 2.15342 -0.00001 -0.00002 -0.00008 -0.00009 2.15333 A21 1.97127 -0.00001 0.00007 0.00002 0.00009 1.97136 A22 2.15858 0.00000 0.00003 0.00004 0.00006 2.15865 A23 2.15340 0.00000 -0.00003 -0.00005 -0.00008 2.15332 A24 1.97120 0.00000 0.00000 0.00001 0.00002 1.97122 D1 -0.00570 0.00000 -0.00002 -0.00015 -0.00018 -0.00588 D2 -3.13988 0.00000 -0.00001 -0.00020 -0.00021 -3.14009 D3 3.13511 0.00000 -0.00004 -0.00011 -0.00015 3.13496 D4 0.00093 0.00000 -0.00002 -0.00015 -0.00018 0.00075 D5 -0.03417 0.00000 0.00005 0.00025 0.00030 -0.03387 D6 3.10815 0.00000 0.00008 0.00026 0.00033 3.10848 D7 3.10817 0.00000 0.00007 0.00020 0.00027 3.10844 D8 -0.03270 0.00000 0.00009 0.00021 0.00030 -0.03240 D9 0.08007 0.00000 -0.00003 -0.00021 -0.00024 0.07983 D10 -3.05207 -0.00001 0.00001 -0.00023 -0.00022 -3.05230 D11 -3.06857 0.00000 -0.00005 -0.00016 -0.00021 -3.06878 D12 0.08247 -0.00001 -0.00001 -0.00019 -0.00019 0.08228 D13 -0.11319 0.00001 0.00006 0.00046 0.00053 -0.11267 D14 3.01892 0.00001 0.00005 0.00044 0.00049 3.01941 D15 3.01869 0.00001 0.00002 0.00049 0.00051 3.01920 D16 -0.13238 0.00001 0.00000 0.00047 0.00047 -0.13191 D17 3.12788 0.00000 -0.00004 0.00009 0.00005 3.12793 D18 -0.01061 0.00000 -0.00005 0.00008 0.00003 -0.01058 D19 -0.00371 0.00000 0.00000 0.00006 0.00007 -0.00364 D20 3.14098 0.00000 -0.00001 0.00006 0.00005 3.14103 D21 0.08017 -0.00001 -0.00004 -0.00039 -0.00043 0.07973 D22 -3.06846 -0.00001 -0.00004 -0.00031 -0.00036 -3.06882 D23 -3.05220 0.00000 -0.00002 -0.00037 -0.00040 -3.05260 D24 0.08235 0.00000 -0.00002 -0.00030 -0.00032 0.08203 D25 -0.00386 0.00000 0.00005 0.00005 0.00010 -0.00376 D26 3.14094 0.00000 0.00005 -0.00003 0.00002 3.14096 D27 3.12797 0.00000 0.00003 0.00003 0.00007 3.12803 D28 -0.01042 0.00000 0.00003 -0.00005 -0.00002 -0.01044 D29 -0.00579 0.00000 -0.00002 0.00004 0.00002 -0.00577 D30 3.13504 0.00000 -0.00004 0.00003 -0.00002 3.13503 D31 -3.13999 0.00000 -0.00002 -0.00004 -0.00006 -3.14005 D32 0.00085 0.00000 -0.00004 -0.00005 -0.00010 0.00075 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001134 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-2.403949D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4584 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3434 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3434 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0799 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0796 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0799 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6735 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0171 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3094 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.099 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.5432 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3566 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.0757 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.1822 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.7398 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.0767 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7337 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1873 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.0992 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3566 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.5429 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6732 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3095 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0173 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.6722 -DE/DX = 0.0 ! ! A20 A(4,11,15) 123.3819 -DE/DX = 0.0 ! ! A21 A(12,11,15) 112.9456 -DE/DX = 0.0 ! ! A22 A(3,13,14) 123.6777 -DE/DX = 0.0 ! ! A23 A(3,13,16) 123.3806 -DE/DX = 0.0 ! ! A24 A(14,13,16) 112.9415 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.3266 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9021 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6286 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0532 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9576 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.0837 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.0851 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -1.8736 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 4.5879 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -174.871 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -175.8159 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) 4.7252 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -6.4855 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.9713 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 172.9584 -DE/DX = 0.0 ! ! D16 D(13,3,4,11) -7.5848 -DE/DX = 0.0 ! ! D17 D(2,3,13,14) 179.2145 -DE/DX = 0.0 ! ! D18 D(2,3,13,16) -0.6079 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) -0.2127 -DE/DX = 0.0 ! ! D20 D(4,3,13,16) 179.9649 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 4.5931 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -175.8101 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.8782 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 4.7185 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -0.2212 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 179.9625 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) 179.2193 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) -0.5971 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.332 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.6247 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.908 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.0486 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799431 -0.678918 -0.115608 2 6 0 -0.557766 -0.750615 0.400950 3 6 0 0.167648 0.445212 0.864595 4 6 0 -0.569213 1.737045 0.837298 5 6 0 -1.904371 1.734570 0.214028 6 6 0 -2.484621 0.603385 -0.230325 7 1 0 -2.331860 -1.562585 -0.463233 8 1 0 -0.032014 -1.701024 0.491829 9 1 0 -2.404093 2.700081 0.136766 10 1 0 -3.473695 0.602254 -0.685194 11 6 0 -0.069676 2.869466 1.359681 12 1 0 0.895607 2.932507 1.839813 13 6 0 1.442026 0.344254 1.277620 14 1 0 2.029995 1.184266 1.616650 15 1 0 -0.594900 3.812536 1.345142 16 1 0 1.986336 -0.587610 1.302215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.468576 1.473497 0.000000 4 C 2.873734 2.525665 1.487462 0.000000 5 C 2.438154 2.832742 2.525657 1.473472 0.000000 6 C 1.458405 2.438154 2.873744 2.468561 1.346744 7 H 1.088665 2.133897 3.470146 3.960539 3.393031 8 H 2.130128 1.089933 2.187498 3.496892 3.922525 9 H 3.441939 3.922501 3.496859 2.187457 1.089910 10 H 2.183801 3.393022 3.960541 3.470122 2.133897 11 C 4.214210 3.776557 2.485648 1.343428 2.442666 12 H 4.912158 4.212838 2.769045 2.140061 3.452261 13 C 3.673556 2.442633 1.343436 2.485727 3.776583 14 H 4.597465 3.452275 2.140123 2.769267 4.213006 15 H 4.874202 4.659959 3.485868 2.136873 2.704085 16 H 4.043586 2.703942 2.136786 3.485828 4.659856 6 7 8 9 10 6 C 0.000000 7 H 2.183806 0.000000 8 H 3.441961 2.494113 0.000000 9 H 2.130111 4.305292 5.012240 0.000000 10 H 1.088657 2.457556 4.305304 2.494102 0.000000 11 C 3.673582 5.299394 4.652308 2.640780 4.572648 12 H 4.597415 5.993865 4.913975 3.720539 5.558465 13 C 4.214215 4.572616 2.640724 4.652322 5.299388 14 H 4.912281 5.558497 3.720484 4.914152 5.993983 15 H 4.043735 5.931203 5.607524 2.443544 4.766092 16 H 4.874074 4.765941 2.443389 5.607409 5.931062 11 12 13 14 15 11 C 0.000000 12 H 1.079940 0.000000 13 C 2.944262 2.704383 0.000000 14 H 2.704543 2.095944 1.079940 0.000000 15 H 1.079561 1.800212 4.022762 3.724459 0.000000 16 H 4.022668 3.724234 1.079466 1.800089 5.101559 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 1.847450 0.727937 0.043342 2 6 0 0.689291 1.414907 0.064430 3 6 0 -0.620601 0.743681 -0.005089 4 6 0 -0.620554 -0.743746 0.005194 5 6 0 0.689339 -1.414901 -0.064439 6 6 0 1.847479 -0.727889 -0.043352 7 1 0 2.814635 1.225609 0.088809 8 1 0 0.672754 2.502897 0.127347 9 1 0 0.672844 -2.502863 -0.127451 10 1 0 2.814676 -1.225518 -0.088841 11 6 0 -1.748143 -1.469687 0.084884 12 1 0 -2.735423 -1.037008 0.150746 13 6 0 -1.748157 1.469674 -0.084927 14 1 0 -2.735496 1.037131 -0.150798 15 1 0 -1.760334 -2.549152 0.092565 16 1 0 -1.760274 2.549044 -0.092637 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143270 2.3560005 1.3626703 ********************************************************************** 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 -- -1.08642 -1.00922 -0.98679 -0.89974 -0.83276 Alpha occ. eigenvalues -- -0.76394 -0.71681 -0.62548 -0.60201 -0.58958 Alpha occ. eigenvalues -- -0.52476 -0.52035 -0.50414 -0.48897 -0.48372 Alpha occ. eigenvalues -- -0.44512 -0.42348 -0.39613 -0.39458 -0.31591 Alpha virt. eigenvalues -- -0.02483 0.04203 0.04228 0.09791 0.14375 Alpha virt. eigenvalues -- 0.14663 0.15760 0.17098 0.19257 0.20047 Alpha virt. eigenvalues -- 0.20150 0.21486 0.21793 0.22075 0.22223 Alpha virt. eigenvalues -- 0.22533 0.22713 0.23030 0.23131 0.24270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138176 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169416 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937940 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937960 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169415 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138164 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853859 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849186 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849189 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853861 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366161 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841672 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.366178 0.000000 0.000000 0.000000 14 H 0.000000 0.841672 0.000000 0.000000 15 H 0.000000 0.000000 0.843571 0.000000 16 H 0.000000 0.000000 0.000000 0.843583 Mulliken charges: 1 1 C -0.138176 2 C -0.169416 3 C 0.062060 4 C 0.062040 5 C -0.169415 6 C -0.138164 7 H 0.146141 8 H 0.150814 9 H 0.150811 10 H 0.146139 11 C -0.366161 12 H 0.158328 13 C -0.366178 14 H 0.158328 15 H 0.156429 16 H 0.156417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007965 2 C -0.018602 3 C 0.062060 4 C 0.062040 5 C -0.018603 6 C 0.007975 11 C -0.051403 13 C -0.051433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2489 Y= -0.0001 Z= 0.0000 Tot= 0.2489 N-N= 1.866756411459D+02 E-N=-3.231485418934D+02 KE=-2.480831755245D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8|MN915|17-Dec-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.7994314557,-0.6789179294,-0.1156081983|C,-0.5577664 842,-0.7506146494,0.4009499579|C,0.1676484866,0.4452117752,0.864594621 9|C,-0.5692129992,1.73704546,0.8372984745|C,-1.9043707442,1.7345698246 ,0.2140280263|C,-2.484621134,0.6033851923,-0.230325058|H,-2.3318598631 ,-1.5625851129,-0.463232608|H,-0.0320136193,-1.7010241244,0.4918289797 |H,-2.404092966,2.7000808207,0.1367662072|H,-3.4736946053,0.6022542371 ,-0.6851944352|C,-0.0696756475,2.8694663907,1.3596814008|H,0.895607012 4,2.932506581,1.8398134109|C,1.4420264923,0.3442535327,1.2776197068|H, 2.0299952746,1.1842662896,1.6166504139|H,-0.59490031,3.812535756,1.345 1421752|H,1.9863355228,-0.5876096135,1.3022145344||Version=EM64W-G09Re vD.01|State=1-A|HF=0.0872929|RMSD=9.117e-009|RMSF=1.252e-005|Dipole=-0 .0770358,-0.0447663,-0.0406428|PG=C01 [X(C8H8)]||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 9 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 15:10:39 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7994314557,-0.6789179294,-0.1156081983 C,0,-0.5577664842,-0.7506146494,0.4009499579 C,0,0.1676484866,0.4452117752,0.8645946219 C,0,-0.5692129992,1.73704546,0.8372984745 C,0,-1.9043707442,1.7345698246,0.2140280263 C,0,-2.484621134,0.6033851923,-0.230325058 H,0,-2.3318598631,-1.5625851129,-0.463232608 H,0,-0.0320136193,-1.7010241244,0.4918289797 H,0,-2.404092966,2.7000808207,0.1367662072 H,0,-3.4736946053,0.6022542371,-0.6851944352 C,0,-0.0696756475,2.8694663907,1.3596814008 H,0,0.8956070124,2.932506581,1.8398134109 C,0,1.4420264923,0.3442535327,1.2776197068 H,0,2.0299952746,1.1842662896,1.6166504139 H,0,-0.59490031,3.812535756,1.3451421752 H,0,1.9863355228,-0.5876096135,1.3022145344 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4584 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.3434 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3434 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6735 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0171 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3094 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.099 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5432 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3566 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.0757 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.1822 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 122.7398 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.0767 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7337 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1873 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.0992 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.3566 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.5429 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6732 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.3095 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0173 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.6722 calculate D2E/DX2 analytically ! ! A20 A(4,11,15) 123.3819 calculate D2E/DX2 analytically ! ! A21 A(12,11,15) 112.9456 calculate D2E/DX2 analytically ! ! A22 A(3,13,14) 123.6777 calculate D2E/DX2 analytically ! ! A23 A(3,13,16) 123.3806 calculate D2E/DX2 analytically ! ! A24 A(14,13,16) 112.9415 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3266 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9021 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.6286 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0532 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9576 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.0837 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.0851 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -1.8736 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 4.5879 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) -174.871 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -175.8159 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) 4.7252 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -6.4855 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.9713 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 172.9584 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,11) -7.5848 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,14) 179.2145 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,16) -0.6079 calculate D2E/DX2 analytically ! ! D19 D(4,3,13,14) -0.2127 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,16) 179.9649 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 4.5931 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -175.8101 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.8782 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) 4.7185 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) -0.2212 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 179.9625 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,12) 179.2193 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) -0.5971 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.332 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.6247 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -179.908 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.0486 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799431 -0.678918 -0.115608 2 6 0 -0.557766 -0.750615 0.400950 3 6 0 0.167648 0.445212 0.864595 4 6 0 -0.569213 1.737045 0.837298 5 6 0 -1.904371 1.734570 0.214028 6 6 0 -2.484621 0.603385 -0.230325 7 1 0 -2.331860 -1.562585 -0.463233 8 1 0 -0.032014 -1.701024 0.491829 9 1 0 -2.404093 2.700081 0.136766 10 1 0 -3.473695 0.602254 -0.685194 11 6 0 -0.069676 2.869466 1.359681 12 1 0 0.895607 2.932507 1.839813 13 6 0 1.442026 0.344254 1.277620 14 1 0 2.029995 1.184266 1.616650 15 1 0 -0.594900 3.812536 1.345142 16 1 0 1.986336 -0.587610 1.302215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.468576 1.473497 0.000000 4 C 2.873734 2.525665 1.487462 0.000000 5 C 2.438154 2.832742 2.525657 1.473472 0.000000 6 C 1.458405 2.438154 2.873744 2.468561 1.346744 7 H 1.088665 2.133897 3.470146 3.960539 3.393031 8 H 2.130128 1.089933 2.187498 3.496892 3.922525 9 H 3.441939 3.922501 3.496859 2.187457 1.089910 10 H 2.183801 3.393022 3.960541 3.470122 2.133897 11 C 4.214210 3.776557 2.485648 1.343428 2.442666 12 H 4.912158 4.212838 2.769045 2.140061 3.452261 13 C 3.673556 2.442633 1.343436 2.485727 3.776583 14 H 4.597465 3.452275 2.140123 2.769267 4.213006 15 H 4.874202 4.659959 3.485868 2.136873 2.704085 16 H 4.043586 2.703942 2.136786 3.485828 4.659856 6 7 8 9 10 6 C 0.000000 7 H 2.183806 0.000000 8 H 3.441961 2.494113 0.000000 9 H 2.130111 4.305292 5.012240 0.000000 10 H 1.088657 2.457556 4.305304 2.494102 0.000000 11 C 3.673582 5.299394 4.652308 2.640780 4.572648 12 H 4.597415 5.993865 4.913975 3.720539 5.558465 13 C 4.214215 4.572616 2.640724 4.652322 5.299388 14 H 4.912281 5.558497 3.720484 4.914152 5.993983 15 H 4.043735 5.931203 5.607524 2.443544 4.766092 16 H 4.874074 4.765941 2.443389 5.607409 5.931062 11 12 13 14 15 11 C 0.000000 12 H 1.079940 0.000000 13 C 2.944262 2.704383 0.000000 14 H 2.704543 2.095944 1.079940 0.000000 15 H 1.079561 1.800212 4.022762 3.724459 0.000000 16 H 4.022668 3.724234 1.079466 1.800089 5.101559 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 1.847450 0.727937 0.043342 2 6 0 0.689291 1.414907 0.064430 3 6 0 -0.620601 0.743681 -0.005089 4 6 0 -0.620554 -0.743746 0.005194 5 6 0 0.689339 -1.414901 -0.064439 6 6 0 1.847479 -0.727889 -0.043352 7 1 0 2.814635 1.225609 0.088809 8 1 0 0.672754 2.502897 0.127347 9 1 0 0.672844 -2.502863 -0.127451 10 1 0 2.814676 -1.225518 -0.088841 11 6 0 -1.748143 -1.469687 0.084884 12 1 0 -2.735423 -1.037008 0.150746 13 6 0 -1.748157 1.469674 -0.084927 14 1 0 -2.735496 1.037131 -0.150798 15 1 0 -1.760334 -2.549152 0.092565 16 1 0 -1.760274 2.549044 -0.092637 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143270 2.3560005 1.3626703 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 186.6756411459 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: "H:\Labs\Year 3\Computational\Exercises\3\raectant2_min_pm6.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) = 0.872929042649E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=4.73D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.26D-02 Max=4.97D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.13D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.43D-03 Max=8.79D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.75D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.35D-05 Max=1.72D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.97D-06 Max=2.03D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.96D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.90D-08 Max=2.63D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.83D-09 Max=3.98D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.06 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 -- -1.08642 -1.00922 -0.98679 -0.89974 -0.83276 Alpha occ. eigenvalues -- -0.76394 -0.71681 -0.62548 -0.60201 -0.58958 Alpha occ. eigenvalues -- -0.52476 -0.52035 -0.50414 -0.48897 -0.48372 Alpha occ. eigenvalues -- -0.44512 -0.42348 -0.39613 -0.39458 -0.31591 Alpha virt. eigenvalues -- -0.02483 0.04203 0.04228 0.09791 0.14375 Alpha virt. eigenvalues -- 0.14663 0.15760 0.17098 0.19257 0.20047 Alpha virt. eigenvalues -- 0.20150 0.21486 0.21793 0.22075 0.22223 Alpha virt. eigenvalues -- 0.22533 0.22713 0.23030 0.23131 0.24270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138176 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169416 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937940 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937960 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169415 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138164 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853859 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849186 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849189 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853861 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366161 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841672 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.366178 0.000000 0.000000 0.000000 14 H 0.000000 0.841672 0.000000 0.000000 15 H 0.000000 0.000000 0.843571 0.000000 16 H 0.000000 0.000000 0.000000 0.843583 Mulliken charges: 1 1 C -0.138176 2 C -0.169416 3 C 0.062060 4 C 0.062040 5 C -0.169415 6 C -0.138164 7 H 0.146141 8 H 0.150814 9 H 0.150811 10 H 0.146139 11 C -0.366161 12 H 0.158328 13 C -0.366178 14 H 0.158328 15 H 0.156429 16 H 0.156417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007965 2 C -0.018602 3 C 0.062060 4 C 0.062040 5 C -0.018603 6 C 0.007975 11 C -0.051403 13 C -0.051433 APT charges: 1 1 C -0.153477 2 C -0.193436 3 C 0.072297 4 C 0.072255 5 C -0.193450 6 C -0.153450 7 H 0.178292 8 H 0.173034 9 H 0.173032 10 H 0.178292 11 C -0.463612 12 H 0.165888 13 C -0.463655 14 H 0.165903 15 H 0.221025 16 H 0.221014 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024815 2 C -0.020402 3 C 0.072297 4 C 0.072255 5 C -0.020418 6 C 0.024842 11 C -0.076699 13 C -0.076738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2489 Y= -0.0001 Z= 0.0000 Tot= 0.2489 N-N= 1.866756411459D+02 E-N=-3.231485418943D+02 KE=-2.480831755329D+01 Exact polarizability: 107.154 0.001 101.572 0.002 -1.625 13.447 Approx polarizability: 84.579 0.000 65.246 0.002 -0.504 8.691 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 --- -1.3956 -0.2540 -0.1043 0.3216 0.8440 1.1595 Low frequencies --- 19.2489 194.1792 336.2902 Diagonal vibrational polarizability: 2.8415630 2.6741368 10.7814232 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 -- 19.2482 194.1792 336.2902 Red. masses -- 3.1300 3.1813 2.5234 Frc consts -- 0.0007 0.0707 0.1681 IR Inten -- 0.0018 0.8210 0.0632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.12 0.00 0.02 -0.16 0.02 0.00 0.01 2 6 -0.01 -0.01 0.18 0.00 0.00 0.18 0.03 0.03 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 -0.01 0.15 0.06 0.00 0.00 5 6 -0.01 0.01 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 6 6 -0.01 0.01 -0.12 0.00 0.02 -0.16 0.02 0.00 -0.01 7 1 -0.01 -0.02 0.24 0.01 0.02 -0.34 0.03 -0.01 0.04 8 1 -0.01 -0.02 0.35 -0.01 -0.02 0.40 0.02 0.02 0.01 9 1 -0.01 0.02 -0.35 0.01 -0.02 0.40 0.02 -0.02 -0.01 10 1 -0.01 0.02 -0.24 -0.01 0.02 -0.34 0.03 0.01 -0.04 11 6 0.01 0.00 0.23 -0.02 -0.01 -0.13 -0.09 0.23 -0.01 12 1 0.03 0.01 0.40 -0.03 0.00 -0.28 0.01 0.49 -0.02 13 6 0.01 0.00 -0.23 0.02 -0.01 -0.13 -0.09 -0.23 0.01 14 1 0.03 -0.01 -0.40 0.03 0.00 -0.28 0.01 -0.49 0.02 15 1 0.01 0.00 0.25 -0.03 -0.01 -0.22 -0.36 0.24 0.00 16 1 0.01 0.00 -0.25 0.03 -0.01 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.6139 406.2155 420.5579 Red. masses -- 2.0958 2.3154 2.9573 Frc consts -- 0.1846 0.2251 0.3082 IR Inten -- 0.0053 8.2799 2.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.17 0.03 -0.01 0.04 0.00 -0.12 -0.02 2 6 0.00 0.00 -0.09 0.04 0.03 -0.11 0.06 0.01 0.04 3 6 0.00 0.00 -0.10 0.02 0.03 0.19 -0.03 0.18 -0.04 4 6 0.00 0.00 0.10 -0.02 0.03 0.19 0.03 0.18 -0.04 5 6 0.00 0.00 0.09 -0.04 0.03 -0.11 -0.06 0.01 0.04 6 6 0.00 0.01 -0.17 -0.03 -0.01 0.04 0.00 -0.12 -0.02 7 1 -0.01 -0.03 0.58 0.04 -0.04 -0.02 0.03 -0.18 0.00 8 1 0.00 0.00 -0.10 0.07 0.05 -0.42 0.21 0.01 0.15 9 1 0.00 0.00 0.10 -0.07 0.05 -0.42 -0.21 0.01 0.15 10 1 -0.01 0.03 -0.58 -0.04 -0.04 -0.02 -0.03 -0.18 0.00 11 6 0.00 -0.01 -0.03 0.01 -0.04 -0.06 0.17 -0.03 0.00 12 1 -0.03 -0.03 -0.30 -0.02 -0.13 0.12 0.06 -0.30 -0.04 13 6 0.00 0.01 0.03 -0.01 -0.04 -0.06 -0.17 -0.03 0.00 14 1 -0.03 0.03 0.30 0.02 -0.13 0.12 -0.06 -0.29 -0.04 15 1 0.02 -0.01 0.13 0.08 -0.05 -0.46 0.46 -0.04 0.07 16 1 0.02 0.01 -0.13 -0.08 -0.05 -0.46 -0.46 -0.04 0.07 7 8 9 A A A Frequencies -- 477.7662 552.9758 576.5735 Red. masses -- 4.4621 6.3768 1.0733 Frc consts -- 0.6001 1.1488 0.2102 IR Inten -- 0.9157 0.8281 12.2477 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.11 -0.01 -0.27 0.02 0.02 0.00 0.00 -0.01 2 6 0.17 0.10 0.03 -0.05 0.34 -0.01 0.00 0.00 0.02 3 6 0.19 -0.01 -0.08 0.16 0.02 0.02 0.00 0.00 -0.05 4 6 -0.19 -0.01 -0.08 0.16 -0.02 -0.02 0.00 0.00 -0.05 5 6 -0.17 0.10 0.03 -0.05 -0.34 0.01 0.00 0.00 0.02 6 6 -0.16 0.11 -0.01 -0.27 -0.02 -0.02 0.00 0.00 -0.01 7 1 0.23 -0.04 0.02 -0.15 -0.20 0.04 0.00 0.00 0.11 8 1 0.07 0.09 0.13 -0.03 0.33 -0.09 -0.01 -0.02 0.25 9 1 -0.07 0.09 0.13 -0.03 -0.33 0.09 0.01 -0.02 0.25 10 1 -0.23 -0.04 0.02 -0.15 0.20 -0.04 0.00 0.00 0.11 11 6 -0.10 -0.16 0.03 0.15 0.02 -0.01 0.00 0.00 0.01 12 1 -0.19 -0.38 -0.03 0.17 0.02 0.11 0.03 0.00 0.48 13 6 0.10 -0.16 0.03 0.15 -0.02 0.01 0.00 0.00 0.01 14 1 0.19 -0.38 -0.03 0.17 -0.02 -0.11 -0.03 0.00 0.49 15 1 0.13 -0.17 0.17 0.15 0.02 -0.12 -0.03 0.00 -0.43 16 1 -0.13 -0.17 0.17 0.15 -0.02 0.12 0.03 0.00 -0.44 10 11 12 A A A Frequencies -- 595.7984 707.4336 804.6537 Red. masses -- 1.1314 2.6698 1.3133 Frc consts -- 0.2366 0.7872 0.5010 IR Inten -- 0.0807 0.0920 69.9168 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.01 -0.01 0.07 0.03 0.02 0.05 2 6 0.00 -0.02 -0.05 0.00 0.00 -0.02 0.01 -0.03 0.07 3 6 -0.01 0.00 0.03 -0.02 0.00 0.26 -0.01 0.00 -0.06 4 6 -0.01 0.00 -0.03 -0.02 0.00 -0.26 0.01 0.00 -0.06 5 6 0.00 0.02 0.05 0.00 0.00 0.02 -0.01 -0.03 0.07 6 6 0.01 0.00 -0.04 0.01 0.01 -0.07 -0.03 0.02 0.05 7 1 0.01 0.00 0.12 0.00 0.00 0.06 0.04 0.04 -0.59 8 1 0.01 -0.01 -0.20 0.03 0.03 -0.48 0.00 0.00 -0.32 9 1 0.01 0.01 0.20 0.03 -0.03 0.48 0.00 0.00 -0.32 10 1 0.01 0.00 -0.12 0.00 0.00 -0.06 -0.04 0.04 -0.59 11 6 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 0.01 0.00 12 1 0.02 -0.01 0.49 0.00 0.02 -0.08 0.03 0.02 0.15 13 6 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 14 1 0.02 0.01 -0.48 0.00 -0.02 0.08 -0.03 0.02 0.15 15 1 -0.03 -0.01 -0.45 0.01 0.01 0.43 0.01 0.01 -0.06 16 1 -0.03 0.01 0.45 0.01 -0.01 -0.43 -0.01 0.01 -0.06 13 14 15 A A A Frequencies -- 818.4110 837.0749 895.6286 Red. masses -- 5.0592 3.4403 1.5253 Frc consts -- 1.9965 1.4203 0.7209 IR Inten -- 4.9665 0.7207 0.0636 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.15 -0.01 0.06 0.02 0.00 0.00 0.01 -0.08 2 6 0.07 -0.20 -0.04 0.12 0.16 0.01 0.00 0.01 -0.10 3 6 -0.12 -0.01 0.04 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.12 -0.01 0.04 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.20 -0.04 0.12 -0.16 -0.01 0.00 -0.01 0.10 6 6 -0.28 0.15 -0.01 0.06 -0.02 0.00 0.00 -0.01 0.08 7 1 0.30 0.03 0.26 0.14 -0.11 0.01 -0.01 -0.02 0.39 8 1 -0.09 -0.20 0.14 0.26 0.15 0.05 -0.02 -0.03 0.56 9 1 0.09 -0.20 0.14 0.26 -0.15 -0.05 -0.02 0.03 -0.56 10 1 -0.30 0.03 0.26 0.14 0.11 -0.01 -0.01 0.02 -0.39 11 6 0.14 0.05 -0.01 -0.12 -0.15 0.01 0.00 0.01 0.00 12 1 0.19 0.21 -0.11 -0.03 0.11 0.01 0.00 -0.01 0.10 13 6 -0.14 0.05 -0.01 -0.12 0.15 -0.01 0.00 -0.01 0.00 14 1 -0.19 0.21 -0.11 -0.03 -0.11 -0.01 0.00 0.01 -0.10 15 1 0.01 0.06 0.02 -0.49 -0.13 0.03 0.02 0.00 0.06 16 1 -0.01 0.06 0.02 -0.49 0.13 -0.03 0.02 0.00 -0.06 16 17 18 A A A Frequencies -- 952.4054 953.8983 958.8846 Red. masses -- 1.5664 1.5635 1.4514 Frc consts -- 0.8372 0.8382 0.7863 IR Inten -- 6.0958 2.7151 0.0669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.00 -0.03 0.01 0.00 0.00 0.08 2 6 -0.05 -0.08 -0.01 0.05 0.09 0.00 0.00 0.00 -0.11 3 6 0.03 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.02 4 6 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 5 6 -0.05 0.07 0.01 -0.05 0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.08 7 1 -0.08 0.06 0.02 0.08 -0.16 -0.06 0.00 0.04 -0.42 8 1 -0.06 -0.07 0.00 0.11 0.08 0.06 -0.02 -0.04 0.54 9 1 -0.05 0.07 0.00 -0.11 0.08 0.06 0.02 -0.04 0.54 10 1 -0.08 -0.04 -0.02 -0.08 -0.16 -0.06 0.00 0.04 -0.42 11 6 0.08 -0.08 0.00 0.08 -0.08 0.00 -0.01 0.01 0.01 12 1 0.26 0.43 -0.02 0.26 0.43 -0.03 -0.03 -0.04 -0.10 13 6 0.09 0.09 0.00 -0.07 -0.08 0.00 0.01 0.01 0.01 14 1 0.28 -0.46 0.03 -0.24 0.40 -0.03 0.03 -0.04 -0.10 15 1 -0.41 -0.04 0.02 -0.44 -0.04 0.03 0.04 0.00 -0.03 16 1 -0.44 0.04 -0.02 0.41 -0.04 0.03 -0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 983.6933 1029.1410 1036.7671 Red. masses -- 1.6675 1.3925 1.3613 Frc consts -- 0.9507 0.8689 0.8621 IR Inten -- 0.0001 0.4782 186.9562 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 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 -0.01 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 -0.01 -0.03 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 0.01 0.02 -0.37 0.01 0.00 0.06 0.00 -0.01 0.07 9 1 0.01 -0.02 0.37 0.01 0.00 -0.06 0.00 -0.01 0.07 10 1 -0.01 0.03 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.01 0.00 0.12 -0.01 0.00 -0.12 12 1 -0.01 -0.01 -0.07 -0.04 -0.01 -0.49 0.03 0.00 0.49 13 6 0.00 0.00 -0.01 0.01 0.00 -0.12 0.01 0.00 -0.12 14 1 -0.01 0.01 0.07 -0.04 0.01 0.49 -0.03 0.00 0.48 15 1 0.00 0.00 -0.05 -0.02 0.00 -0.48 0.03 0.00 0.50 16 1 0.00 0.00 0.05 -0.02 0.00 0.49 -0.03 0.00 0.49 22 23 24 A A A Frequencies -- 1098.6251 1163.3412 1194.2381 Red. masses -- 1.8782 1.4184 1.0636 Frc consts -- 1.3357 1.1310 0.8937 IR Inten -- 3.3496 16.1097 3.3933 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 0.01 0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 0.01 -0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 5 6 0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 6 6 -0.09 0.16 0.01 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.03 -0.34 -0.02 -0.26 0.50 0.03 -0.29 0.56 0.03 8 1 0.58 -0.06 0.01 0.32 -0.05 0.00 0.30 0.01 0.01 9 1 0.58 0.06 -0.01 -0.32 -0.05 0.00 0.30 -0.01 -0.01 10 1 0.03 0.34 0.02 0.26 0.50 0.03 -0.29 -0.56 -0.03 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 0.01 0.04 0.08 -0.01 -0.02 -0.04 0.00 13 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 14 1 -0.03 0.04 -0.01 -0.04 0.08 -0.01 -0.02 0.04 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.02 0.04 0.00 0.00 16 1 0.07 -0.01 0.00 0.23 -0.03 0.02 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.2291 1314.7615 1330.6509 Red. masses -- 1.3571 1.2509 1.1750 Frc consts -- 1.2841 1.2740 1.2258 IR Inten -- 0.0180 7.3924 32.9006 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 0.07 0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 4 6 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 5 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 6 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 7 1 0.00 -0.04 0.00 0.17 -0.33 -0.02 0.06 -0.04 0.00 8 1 -0.67 -0.04 -0.02 0.16 -0.02 0.00 0.21 0.02 0.01 9 1 0.67 -0.04 -0.02 -0.16 -0.02 0.00 0.22 -0.02 -0.01 10 1 0.00 -0.04 0.00 -0.17 -0.33 -0.02 0.06 0.05 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 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 14 1 -0.04 0.08 0.00 0.14 -0.34 0.01 0.18 -0.46 0.01 15 1 -0.14 -0.02 0.01 -0.43 0.01 0.03 0.44 -0.02 -0.03 16 1 0.14 -0.02 0.01 0.43 0.01 0.03 0.44 0.02 0.03 28 29 30 A A A Frequencies -- 1354.3991 1377.7310 1414.4970 Red. masses -- 1.5147 1.7665 6.0142 Frc consts -- 1.6371 1.9755 7.0897 IR Inten -- 2.1390 4.1621 23.1730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.02 0.12 0.01 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 0.07 0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.01 4 6 -0.07 0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 -0.01 5 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.01 6 6 0.03 0.05 0.00 0.02 -0.12 -0.01 0.00 -0.21 -0.01 7 1 0.15 -0.32 -0.02 0.12 -0.12 -0.01 0.24 -0.36 -0.02 8 1 0.20 -0.03 0.00 0.53 0.03 0.01 0.08 -0.06 0.00 9 1 -0.20 -0.03 0.00 0.53 -0.03 -0.01 0.08 0.06 0.00 10 1 -0.15 -0.32 -0.02 0.12 0.12 0.01 0.24 0.36 0.02 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 -0.13 0.00 13 6 0.04 -0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 14 1 -0.15 0.41 -0.01 -0.04 0.19 0.00 -0.06 0.13 0.00 15 1 0.34 -0.04 -0.02 -0.34 0.04 0.02 0.23 -0.02 -0.01 16 1 -0.34 -0.04 -0.02 -0.34 -0.04 -0.02 0.23 0.02 0.01 31 32 33 A A A Frequencies -- 1715.9234 1748.9166 1749.5112 Red. masses -- 10.0991 9.4587 9.7415 Frc consts -- 17.5198 17.0459 17.5674 IR Inten -- 0.3337 0.9484 1.3496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.01 -0.26 0.15 0.01 -0.10 0.10 0.00 2 6 0.40 -0.18 0.00 0.23 -0.11 0.00 0.06 -0.06 0.00 3 6 -0.14 0.07 -0.01 0.32 -0.19 0.02 0.36 -0.30 0.03 4 6 -0.14 -0.07 0.01 -0.30 -0.17 0.02 0.37 0.31 -0.03 5 6 0.40 0.18 0.00 -0.23 -0.11 0.00 0.07 0.07 0.00 6 6 -0.31 -0.30 -0.01 0.25 0.14 0.00 -0.11 -0.10 0.00 7 1 -0.23 0.05 0.00 -0.04 -0.19 -0.01 -0.08 0.00 0.00 8 1 -0.04 -0.17 -0.02 0.03 -0.11 0.00 0.11 -0.07 0.00 9 1 -0.04 0.17 0.02 -0.03 -0.11 0.00 0.11 0.07 0.00 10 1 -0.23 -0.05 0.00 0.04 -0.19 -0.01 -0.08 0.01 0.00 11 6 0.07 0.06 -0.01 0.27 0.16 -0.02 -0.32 -0.21 0.02 12 1 0.02 -0.01 0.00 0.16 -0.09 -0.01 -0.18 0.10 0.01 13 6 0.07 -0.06 0.01 -0.28 0.17 -0.02 -0.31 0.20 -0.02 14 1 0.03 0.01 0.00 -0.16 -0.09 -0.01 -0.18 -0.09 -0.01 15 1 0.01 0.06 0.00 -0.03 0.16 0.00 -0.02 -0.20 0.01 16 1 0.01 -0.06 0.00 0.03 0.17 0.00 -0.02 0.19 -0.01 34 35 36 A A A Frequencies -- 1766.1467 2727.1206 2727.4574 Red. masses -- 9.8012 1.0942 1.0956 Frc consts -- 18.0128 4.7947 4.8019 IR Inten -- 0.0315 38.6052 41.7126 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.17 -0.01 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 0.30 -0.12 0.02 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.30 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.28 -0.17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.19 0.01 -0.03 -0.01 0.00 -0.02 -0.01 0.00 8 1 0.10 0.15 0.02 0.00 0.07 0.00 0.00 0.08 0.00 9 1 -0.10 0.15 0.02 0.00 0.10 0.01 0.00 -0.05 0.00 10 1 -0.03 0.19 0.01 0.03 -0.02 0.00 -0.01 0.00 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 -0.05 0.00 0.56 -0.21 -0.04 -0.40 0.14 0.03 13 6 -0.19 0.12 -0.01 0.03 0.04 0.00 0.04 0.06 0.00 14 1 -0.10 -0.05 0.00 -0.39 -0.14 -0.03 -0.57 -0.20 -0.04 15 1 -0.02 0.13 0.00 -0.04 -0.54 0.01 0.03 0.38 0.00 16 1 0.02 0.13 0.00 0.03 -0.38 0.00 0.04 -0.54 0.01 37 38 39 A A A Frequencies -- 2745.1548 2748.7996 2755.7333 Red. masses -- 1.0700 1.0693 1.0734 Frc consts -- 4.7508 4.7601 4.8027 IR Inten -- 94.7785 40.3601 100.9442 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 7 1 -0.40 -0.20 -0.02 -0.32 -0.16 -0.01 0.49 0.24 0.02 8 1 -0.01 0.54 0.03 -0.01 0.60 0.03 -0.01 0.45 0.03 9 1 0.01 0.53 0.03 -0.01 -0.60 -0.04 0.01 0.45 0.03 10 1 0.40 -0.20 -0.02 -0.33 0.17 0.02 -0.48 0.24 0.02 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 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 15 1 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 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 -- 2764.5258 2782.0050 2789.0703 Red. masses -- 1.0803 1.0544 1.0545 Frc consts -- 4.8643 4.8079 4.8330 IR Inten -- 188.7721 238.3027 116.8174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.54 0.27 0.02 -0.03 -0.02 0.00 -0.06 -0.03 0.00 8 1 -0.01 0.35 0.02 0.00 -0.02 0.00 0.00 -0.07 0.00 9 1 -0.01 -0.35 -0.02 0.00 -0.03 0.00 0.00 0.06 0.00 10 1 0.54 -0.27 -0.03 0.03 -0.02 0.00 -0.06 0.03 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 0.03 0.42 -0.18 -0.03 13 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 14 1 0.07 0.03 0.00 0.42 0.19 0.03 0.43 0.19 0.03 15 1 0.00 0.06 0.00 -0.01 -0.53 0.00 0.01 0.51 0.00 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 561.46782 766.019011324.41515 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00045 Z 0.00000 -0.00045 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) 0.15426 0.11307 0.06540 Rotational constants (GHZ): 3.21433 2.35600 1.36267 Zero-point vibrational energy 325863.0 (Joules/Mol) 77.88314 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.69 279.38 483.85 556.25 584.45 (Kelvin) 605.09 687.40 795.61 829.56 857.22 1017.84 1157.72 1177.51 1204.36 1288.61 1370.30 1372.45 1379.62 1415.31 1480.70 1491.67 1580.67 1673.79 1718.24 1823.26 1891.65 1914.51 1948.68 1982.25 2035.14 2468.83 2516.30 2517.15 2541.09 3923.71 3924.20 3949.66 3954.90 3964.88 3977.53 4002.68 4012.85 Zero-point correction= 0.124115 (Hartree/Particle) Thermal correction to Energy= 0.131220 Thermal correction to Enthalpy= 0.132164 Thermal correction to Gibbs Free Energy= 0.091888 Sum of electronic and zero-point Energies= 0.211408 Sum of electronic and thermal Energies= 0.218513 Sum of electronic and thermal Enthalpies= 0.219457 Sum of electronic and thermal Free Energies= 0.179181 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.342 27.506 84.769 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.834 Vibrational 80.564 21.544 17.098 Vibration 1 0.593 1.986 6.710 Vibration 2 0.635 1.848 2.188 Vibration 3 0.717 1.603 1.230 Vibration 4 0.755 1.499 1.013 Vibration 5 0.771 1.457 0.940 Vibration 6 0.783 1.426 0.890 Vibration 7 0.834 1.299 0.716 Vibration 8 0.908 1.133 0.538 Vibration 9 0.933 1.082 0.492 Vibration 10 0.954 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.542898D-42 -42.265282 -97.319407 Total V=0 0.665866D+15 14.823387 34.132110 Vib (Bot) 0.481593D-55 -55.317319 -127.372835 Vib (Bot) 1 0.107621D+02 1.031896 2.376027 Vib (Bot) 2 0.102912D+01 0.012465 0.028701 Vib (Bot) 3 0.553447D+00 -0.256924 -0.591590 Vib (Bot) 4 0.465490D+00 -0.332089 -0.764664 Vib (Bot) 5 0.436768D+00 -0.359749 -0.828354 Vib (Bot) 6 0.417337D+00 -0.379513 -0.873860 Vib (Bot) 7 0.350729D+00 -0.455028 -1.047740 Vib (Bot) 8 0.282985D+00 -0.548236 -1.262361 Vib (Bot) 9 0.265196D+00 -0.576434 -1.327288 Vib (Bot) 10 0.251704D+00 -0.599110 -1.379503 Vib (V=0) 0.590676D+02 1.771349 4.078682 Vib (V=0) 1 0.112737D+02 1.052065 2.422470 Vib (V=0) 2 0.164415D+01 0.215942 0.497224 Vib (V=0) 3 0.124586D+01 0.095468 0.219824 Vib (V=0) 4 0.118314D+01 0.073036 0.168173 Vib (V=0) 5 0.116390D+01 0.065916 0.151778 Vib (V=0) 6 0.115128D+01 0.061182 0.140878 Vib (V=0) 7 0.111075D+01 0.045615 0.105032 Vib (V=0) 8 0.107453D+01 0.031217 0.071880 Vib (V=0) 9 0.106598D+01 0.027747 0.063891 Vib (V=0) 10 0.105978D+01 0.025216 0.058062 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270172D+06 5.431641 12.506815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022584 -0.000003373 -0.000007315 2 6 0.000029017 0.000020586 0.000011248 3 6 -0.000000634 -0.000006940 -0.000009108 4 6 0.000016570 -0.000005666 -0.000005206 5 6 0.000017699 0.000002403 0.000020242 6 6 -0.000007359 -0.000015082 -0.000007710 7 1 0.000002781 -0.000001417 -0.000003944 8 1 -0.000002053 -0.000006350 -0.000003118 9 1 -0.000013818 0.000011781 -0.000000822 10 1 -0.000005504 0.000001808 0.000001162 11 6 -0.000000017 0.000020953 0.000001051 12 1 -0.000013623 0.000011020 -0.000006534 13 6 -0.000016829 0.000027264 0.000015340 14 1 -0.000007540 -0.000012160 -0.000002983 15 1 0.000013482 -0.000025161 -0.000001479 16 1 0.000010411 -0.000019666 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029017 RMS 0.000012521 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028519 RMS 0.000008564 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 --- 0.00018 0.00752 0.00977 0.01697 0.01842 Eigenvalues --- 0.02031 0.02117 0.02313 0.02337 0.02896 Eigenvalues --- 0.03047 0.04437 0.04448 0.08566 0.08598 Eigenvalues --- 0.10408 0.10612 0.10762 0.10931 0.11198 Eigenvalues --- 0.11210 0.14612 0.14720 0.15318 0.16513 Eigenvalues --- 0.18438 0.26234 0.26376 0.26902 0.26947 Eigenvalues --- 0.27523 0.27965 0.28033 0.28096 0.37828 Eigenvalues --- 0.38701 0.39860 0.42526 0.66323 0.71793 Eigenvalues --- 0.75052 0.76633 Angle between quadratic step and forces= 70.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03123428 RMS(Int)= 0.00022282 Iteration 2 RMS(Cart)= 0.00038550 RMS(Int)= 0.00005101 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00002 0.00000 0.00003 0.00005 2.54502 R2 2.75599 0.00000 0.00000 -0.00032 -0.00027 2.75572 R3 2.05728 0.00000 0.00000 0.00003 0.00003 2.05731 R4 2.78451 -0.00001 0.00000 -0.00012 -0.00015 2.78436 R5 2.05967 0.00000 0.00000 0.00015 0.00015 2.05982 R6 2.81090 0.00000 0.00000 -0.00002 -0.00007 2.81083 R7 2.53873 -0.00001 0.00000 0.00022 0.00022 2.53895 R8 2.78446 0.00000 0.00000 -0.00008 -0.00010 2.78436 R9 2.53871 0.00000 0.00000 0.00023 0.00023 2.53895 R10 2.54498 0.00002 0.00000 0.00002 0.00004 2.54502 R11 2.05963 0.00002 0.00000 0.00019 0.00019 2.05982 R12 2.05726 0.00000 0.00000 0.00005 0.00005 2.05731 R13 2.04079 -0.00001 0.00000 0.00000 0.00000 2.04079 R14 2.04007 -0.00003 0.00000 -0.00011 -0.00011 2.03997 R15 2.04079 -0.00001 0.00000 0.00000 0.00000 2.04079 R16 2.03989 0.00002 0.00000 0.00007 0.00007 2.03997 A1 2.10615 -0.00001 0.00000 0.00006 0.00001 2.10616 A2 2.12960 0.00000 0.00000 -0.00014 -0.00012 2.12948 A3 2.04744 0.00000 0.00000 0.00009 0.00011 2.04755 A4 2.13103 0.00001 0.00000 0.00089 0.00076 2.13179 A5 2.12133 -0.00001 0.00000 -0.00065 -0.00059 2.12074 A6 2.03081 0.00000 0.00000 -0.00022 -0.00016 2.03064 A7 2.04336 0.00000 0.00000 0.00106 0.00086 2.04421 A8 2.09757 -0.00001 0.00000 -0.00110 -0.00100 2.09657 A9 2.14221 0.00001 0.00000 0.00007 0.00017 2.14239 A10 2.04337 0.00000 0.00000 0.00105 0.00084 2.04421 A11 2.14211 0.00002 0.00000 0.00018 0.00028 2.14239 A12 2.09766 -0.00002 0.00000 -0.00119 -0.00109 2.09657 A13 2.13103 0.00000 0.00000 0.00088 0.00076 2.13179 A14 2.03081 0.00000 0.00000 -0.00022 -0.00016 2.03064 A15 2.12132 -0.00001 0.00000 -0.00065 -0.00059 2.12074 A16 2.10614 0.00000 0.00000 0.00006 0.00001 2.10616 A17 2.04744 0.00000 0.00000 0.00008 0.00011 2.04755 A18 2.12960 0.00000 0.00000 -0.00015 -0.00012 2.12948 A19 2.15849 0.00002 0.00000 0.00018 0.00018 2.15867 A20 2.15342 -0.00001 0.00000 -0.00002 -0.00002 2.15340 A21 1.97127 -0.00001 0.00000 -0.00016 -0.00016 1.97111 A22 2.15858 0.00000 0.00000 0.00009 0.00009 2.15867 A23 2.15340 0.00000 0.00000 0.00000 0.00000 2.15340 A24 1.97120 0.00000 0.00000 -0.00009 -0.00009 1.97111 D1 -0.00570 0.00000 0.00000 0.00205 0.00205 -0.00365 D2 -3.13988 0.00000 0.00000 -0.00068 -0.00068 -3.14056 D3 3.13511 0.00000 0.00000 0.00231 0.00231 3.13742 D4 0.00093 0.00000 0.00000 -0.00042 -0.00042 0.00051 D5 -0.03417 0.00000 0.00000 0.01301 0.01301 -0.02116 D6 3.10815 0.00000 0.00000 0.01279 0.01279 3.12094 D7 3.10817 0.00000 0.00000 0.01276 0.01277 3.12094 D8 -0.03270 0.00000 0.00000 0.01254 0.01254 -0.02016 D9 0.08007 0.00000 0.00000 -0.03019 -0.03020 0.04988 D10 -3.05207 -0.00001 0.00000 -0.03383 -0.03383 -3.08591 D11 -3.06857 0.00000 0.00000 -0.02760 -0.02760 -3.09617 D12 0.08247 -0.00001 0.00000 -0.03124 -0.03124 0.05123 D13 -0.11319 0.00001 0.00000 0.04278 0.04278 -0.07042 D14 3.01892 0.00001 0.00000 0.04629 0.04629 3.06520 D15 3.01869 0.00001 0.00000 0.04651 0.04651 3.06520 D16 -0.13238 0.00001 0.00000 0.05002 0.05002 -0.08236 D17 3.12788 0.00000 0.00000 0.00517 0.00517 3.13305 D18 -0.01061 0.00000 0.00000 0.00401 0.00401 -0.00660 D19 -0.00371 0.00000 0.00000 0.00132 0.00132 -0.00239 D20 3.14098 0.00000 0.00000 0.00016 0.00016 3.14114 D21 0.08017 -0.00001 0.00000 -0.03028 -0.03029 0.04988 D22 -3.06846 -0.00001 0.00000 -0.02770 -0.02770 -3.09617 D23 -3.05220 0.00000 0.00000 -0.03370 -0.03371 -3.08591 D24 0.08235 0.00000 0.00000 -0.03112 -0.03112 0.05123 D25 -0.00386 0.00000 0.00000 0.00147 0.00147 -0.00239 D26 3.14094 0.00000 0.00000 0.00020 0.00020 3.14114 D27 3.12797 0.00000 0.00000 0.00509 0.00509 3.13305 D28 -0.01042 0.00000 0.00000 0.00382 0.00382 -0.00660 D29 -0.00579 0.00000 0.00000 0.00214 0.00214 -0.00365 D30 3.13504 0.00000 0.00000 0.00238 0.00238 3.13742 D31 -3.13999 0.00000 0.00000 -0.00057 -0.00058 -3.14056 D32 0.00085 0.00000 0.00000 -0.00034 -0.00034 0.00051 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 15:11:14 2017.