Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9168. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene min.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 -4.7678 0.94427 0. C -3.53619 0.62376 0.57159 C -2.48589 1.55626 0.55877 C -2.67867 2.81579 -0.04004 C -3.91908 3.1244 -0.61906 C -4.9607 2.19609 -0.59573 H -1.06025 0.13685 1.35889 H -5.57846 0.21708 0.01203 H -3.3866 -0.35517 1.02322 C -1.16151 1.21366 1.13758 C -1.59298 3.85166 -0.06338 H -4.07102 4.09291 -1.09448 H -5.92006 2.44259 -1.04679 H -1.62067 4.47468 0.85644 H -1.66369 4.50973 -0.95528 H -0.98839 1.74559 2.0917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.104 estimate D2E/DX2 ! ! R14 R(10,16) 1.106 estimate D2E/DX2 ! ! R15 R(11,14) 1.1113 estimate D2E/DX2 ! ! R16 R(11,15) 1.1107 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9467 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9523 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2565 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8653 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8769 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6985 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6656 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6146 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5566 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6716 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7679 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.439 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9207 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6398 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9472 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0278 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0235 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.6358 estimate D2E/DX2 ! ! A20 A(3,10,16) 111.395 estimate D2E/DX2 ! ! A21 A(7,10,16) 106.3687 estimate D2E/DX2 ! ! A22 A(4,11,14) 110.8584 estimate D2E/DX2 ! ! A23 A(4,11,15) 112.049 estimate D2E/DX2 ! ! A24 A(14,11,15) 109.3236 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2663 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.949 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.3635 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.6191 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.5686 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3127 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.6238 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.2728 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.9617 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0712 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.2094 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.2577 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.4616 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 11.8077 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -107.6191 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -166.5048 estimate D2E/DX2 ! ! D20 D(4,3,10,16) 74.0684 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.452 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.2768 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -178.8496 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 1.4216 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -87.5482 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 150.0143 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 91.738 estimate D2E/DX2 ! ! D28 D(5,4,11,15) -30.6995 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.4485 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 179.9936 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 179.281 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -0.2768 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 -4.767802 0.944272 0.000000 2 6 0 -3.536187 0.623762 0.571590 3 6 0 -2.485892 1.556261 0.558765 4 6 0 -2.678669 2.815790 -0.040042 5 6 0 -3.919085 3.124398 -0.619060 6 6 0 -4.960702 2.196089 -0.595733 7 1 0 -1.060252 0.136848 1.358894 8 1 0 -5.578465 0.217081 0.012032 9 1 0 -3.386601 -0.355174 1.023216 10 6 0 -1.161514 1.213661 1.137582 11 6 0 -1.592977 3.851655 -0.063381 12 1 0 -4.071017 4.092907 -1.094479 13 1 0 -5.920057 2.442590 -1.046789 14 1 0 -1.620672 4.474684 0.856436 15 1 0 -1.663687 4.509731 -0.955280 16 1 0 -0.988387 1.745590 2.091697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427728 1.404578 0.000000 4 C 2.805113 2.431958 1.407887 0.000000 5 C 2.420022 2.795968 2.429067 1.403258 0.000000 6 C 1.399698 2.421590 2.804805 2.429094 1.395445 7 H 4.030441 2.643329 2.165038 3.428269 4.583741 8 H 1.089094 2.156245 3.414136 3.894203 3.406510 9 H 2.154820 1.088420 2.163464 3.418581 3.884331 10 C 3.791039 2.511454 1.485389 2.501075 3.786939 11 C 4.305393 3.820804 2.540314 1.500763 2.499692 12 H 3.405480 3.885460 3.417661 2.163677 1.089549 13 H 2.160652 3.407363 3.893183 3.414588 2.156781 14 H 4.806425 4.310445 3.058497 2.162166 3.046812 15 H 4.822923 4.575843 3.419260 2.176531 2.668148 16 H 4.393323 3.171830 2.151336 2.923473 4.223542 6 7 8 9 10 6 C 0.000000 7 H 4.824370 0.000000 8 H 2.160436 4.715371 0.000000 9 H 3.407012 2.401388 2.480773 0.000000 10 C 4.289916 1.103974 4.665779 2.724947 0.000000 11 C 3.790233 4.013285 5.394435 4.700552 2.930441 12 H 2.153649 5.543839 4.303347 4.973779 4.662334 13 H 1.088382 5.892492 2.488107 4.304742 5.378241 14 H 4.296113 4.402653 5.874038 5.145274 3.305169 15 H 4.043825 4.984139 5.889654 5.527222 3.936537 16 H 4.817107 1.769242 5.265944 3.362483 1.106009 11 12 13 14 15 11 C 0.000000 12 H 2.694819 0.000000 13 H 4.655768 2.478865 0.000000 14 H 1.111303 3.155315 5.122146 0.000000 15 H 1.110652 2.447112 4.732666 1.812565 0.000000 16 H 3.073337 5.016395 5.887043 3.061635 4.169002 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 1.877347 0.662018 0.031509 2 6 0 0.688633 1.391579 -0.000363 3 6 0 -0.548685 0.727554 -0.031198 4 6 0 -0.585053 -0.679854 -0.036499 5 6 0 0.617015 -1.403446 -0.012394 6 6 0 1.842554 -0.737237 0.026164 7 1 0 -1.658724 2.563313 -0.323069 8 1 0 2.833975 1.182076 0.054498 9 1 0 0.720451 2.479506 -0.008161 10 6 0 -1.818874 1.494894 -0.095931 11 6 0 -1.882180 -1.434524 -0.051381 12 1 0 0.596090 -2.492678 -0.028260 13 1 0 2.770798 -1.305210 0.044790 14 1 0 -2.256297 -1.598756 0.982089 15 1 0 -1.789322 -2.413067 -0.568467 16 1 0 -2.361517 1.458910 0.867137 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2153162 2.3074176 1.3601465 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 186.1268100084 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=898175. 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) = 0.233547196228 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10183 -0.98488 -0.97769 -0.87024 -0.82926 Alpha occ. eigenvalues -- -0.77479 -0.71519 -0.62123 -0.57921 -0.56907 Alpha occ. eigenvalues -- -0.52590 -0.52001 -0.50462 -0.49226 -0.46486 Alpha occ. eigenvalues -- -0.44794 -0.44029 -0.37035 -0.36113 -0.27536 Alpha virt. eigenvalues -- -0.07142 0.01575 0.01843 0.09065 0.14509 Alpha virt. eigenvalues -- 0.14966 0.17433 0.17598 0.17858 0.17975 Alpha virt. eigenvalues -- 0.18448 0.20213 0.21006 0.21440 0.21583 Alpha virt. eigenvalues -- 0.21937 0.22271 0.22374 0.22801 0.23422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138222 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172575 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.979333 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.971507 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.183407 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130507 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 0.875699 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852221 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847503 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.290956 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.301638 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847284 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.852650 0.000000 0.000000 0.000000 14 H 0.000000 0.840237 0.000000 0.000000 15 H 0.000000 0.000000 0.873629 0.000000 16 H 0.000000 0.000000 0.000000 0.842635 Mulliken charges: 1 1 C -0.138222 2 C -0.172575 3 C 0.020667 4 C 0.028493 5 C -0.183407 6 C -0.130507 7 H 0.124301 8 H 0.147779 9 H 0.152497 10 C -0.290956 11 C -0.301638 12 H 0.152716 13 H 0.147350 14 H 0.159763 15 H 0.126371 16 H 0.157365 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009558 2 C -0.020077 3 C 0.020667 4 C 0.028493 5 C -0.030691 6 C 0.016844 10 C -0.009289 11 C -0.015504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5126 Y= -0.1298 Z= 1.2232 Tot= 1.9496 N-N= 1.861268100084D+02 E-N=-3.223342258631D+02 KE=-2.460006783714D+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 0.023850526 -0.029405830 0.020625291 2 6 -0.039872213 -0.019814190 -0.021784385 3 6 0.102266984 -0.012227775 0.038590355 4 6 0.082825172 0.067253106 0.006651229 5 6 -0.038511082 -0.014143642 -0.027569371 6 6 0.013817990 0.037961529 -0.011706057 7 1 0.011555967 0.009585164 -0.012936798 8 1 -0.000520652 0.000617287 0.001275049 9 1 -0.000090469 0.000140426 0.000893221 10 6 -0.112140362 -0.012633101 0.028058425 11 6 -0.111622200 -0.005872710 0.001024216 12 1 -0.000069613 0.000142692 0.000728433 13 1 -0.000857719 0.000741145 0.001629122 14 1 0.032648362 -0.022383141 -0.007046513 15 1 0.011956678 -0.011145760 0.009456216 16 1 0.024762631 0.011184798 -0.027888434 ------------------------------------------------------------------- Cartesian Forces: Max 0.112140362 RMS 0.035928072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075731428 RMS 0.018255291 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 --- 0.00756 0.00959 0.01625 0.01696 0.02010 Eigenvalues --- 0.02078 0.02087 0.02095 0.02118 0.02121 Eigenvalues --- 0.02133 0.04887 0.05135 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22487 0.24478 0.24989 Eigenvalues --- 0.24998 0.32297 0.32462 0.32531 0.33026 Eigenvalues --- 0.33246 0.33960 0.34865 0.34918 0.34996 Eigenvalues --- 0.35000 0.41300 0.41505 0.44722 0.45301 Eigenvalues --- 0.45802 0.46259 RFO step: Lambda=-8.68859762D-02 EMin= 7.55860829D-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)= 0.05462476 RMS(Int)= 0.00736019 Iteration 2 RMS(Cart)= 0.00612897 RMS(Int)= 0.00359681 Iteration 3 RMS(Cart)= 0.00003107 RMS(Int)= 0.00359672 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00359672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.02168 0.00000 -0.02830 -0.02831 2.60805 R2 2.64505 0.02925 0.00000 0.03594 0.03592 2.68096 R3 2.05809 -0.00001 0.00000 -0.00002 -0.00002 2.05807 R4 2.65427 0.02999 0.00000 0.03995 0.03996 2.69422 R5 2.05682 0.00023 0.00000 0.00037 0.00037 2.05719 R6 2.66052 0.03052 0.00000 0.04192 0.04194 2.70246 R7 2.80698 -0.07445 0.00000 -0.12198 -0.12198 2.68500 R8 2.65177 0.02902 0.00000 0.03855 0.03856 2.69033 R9 2.83603 -0.07573 0.00000 -0.12910 -0.12910 2.70693 R10 2.63701 -0.02082 0.00000 -0.02722 -0.02724 2.60977 R11 2.05895 -0.00018 0.00000 -0.00029 -0.00029 2.05866 R12 2.05674 0.00025 0.00000 0.00040 0.00040 2.05714 R13 2.08621 -0.01088 0.00000 -0.01813 -0.01813 2.06808 R14 2.09005 -0.01480 0.00000 -0.02479 -0.02479 2.06526 R15 2.10006 -0.01919 0.00000 -0.03259 -0.03259 2.06747 R16 2.09883 -0.01496 0.00000 -0.02536 -0.02536 2.07347 A1 2.09614 0.00504 0.00000 0.00666 0.00662 2.10276 A2 2.09346 -0.00242 0.00000 -0.00304 -0.00302 2.09044 A3 2.09356 -0.00262 0.00000 -0.00360 -0.00359 2.08998 A4 2.09887 0.00133 0.00000 0.00269 0.00267 2.10154 A5 2.09204 -0.00051 0.00000 -0.00087 -0.00089 2.09116 A6 2.09225 -0.00082 0.00000 -0.00175 -0.00177 2.09048 A7 2.08913 -0.00694 0.00000 -0.01064 -0.01062 2.07851 A8 2.10601 -0.00187 0.00000 -0.00584 -0.00587 2.10014 A9 2.08767 0.00877 0.00000 0.01624 0.01621 2.10388 A10 2.08666 -0.00515 0.00000 -0.00680 -0.00680 2.07986 A11 2.12357 0.00375 0.00000 0.00588 0.00585 2.12942 A12 2.07289 0.00142 0.00000 0.00105 0.00102 2.07391 A13 2.10206 0.00030 0.00000 0.00043 0.00039 2.10244 A14 2.09301 -0.00029 0.00000 -0.00058 -0.00060 2.09241 A15 2.08811 -0.00001 0.00000 0.00021 0.00019 2.08830 A16 2.09347 0.00540 0.00000 0.00752 0.00748 2.10095 A17 2.09488 -0.00275 0.00000 -0.00391 -0.00389 2.09099 A18 2.09481 -0.00264 0.00000 -0.00359 -0.00357 2.09124 A19 1.96586 0.01876 0.00000 0.07792 0.06743 2.03329 A20 1.94421 0.03395 0.00000 0.12142 0.11104 2.05525 A21 1.85648 0.00449 0.00000 0.05914 0.04459 1.90108 A22 1.93484 0.03493 0.00000 0.12276 0.11330 2.04814 A23 1.95562 0.01550 0.00000 0.06732 0.05771 2.01334 A24 1.90806 0.00173 0.00000 0.04762 0.03446 1.94252 D1 0.00557 0.00180 0.00000 0.01176 0.01179 0.01736 D2 -3.12879 0.00005 0.00000 0.00050 0.00053 -3.12826 D3 3.14070 0.00210 0.00000 0.01356 0.01357 -3.12891 D4 0.00634 0.00035 0.00000 0.00230 0.00231 0.00865 D5 0.00107 -0.00010 0.00000 -0.00073 -0.00073 0.00034 D6 3.13494 0.00045 0.00000 0.00283 0.00281 3.13775 D7 -3.13406 -0.00040 0.00000 -0.00253 -0.00251 -3.13657 D8 -0.00019 0.00016 0.00000 0.00103 0.00103 0.00084 D9 -0.00546 -0.00141 0.00000 -0.00942 -0.00935 -0.01481 D10 -3.11757 -0.00014 0.00000 -0.00019 -0.00023 -3.11780 D11 3.12890 0.00034 0.00000 0.00184 0.00191 3.13081 D12 0.01678 0.00161 0.00000 0.01107 0.01103 0.02782 D13 -0.00124 -0.00057 0.00000 -0.00371 -0.00370 -0.00495 D14 3.12779 0.00134 0.00000 0.00913 0.00912 3.13691 D15 3.11118 -0.00200 0.00000 -0.01321 -0.01322 3.09796 D16 -0.04296 -0.00010 0.00000 -0.00037 -0.00040 -0.04337 D17 0.20608 0.01153 0.00000 0.03785 0.04234 0.24842 D18 -1.87831 -0.03084 0.00000 -0.17629 -0.18082 -2.05913 D19 -2.90606 0.01306 0.00000 0.04752 0.05205 -2.85401 D20 1.29274 -0.02931 0.00000 -0.16662 -0.17111 1.12163 D21 0.00789 0.00222 0.00000 0.01468 0.01462 0.02251 D22 -3.12897 0.00015 0.00000 0.00121 0.00115 -3.12782 D23 -3.12151 0.00035 0.00000 0.00218 0.00217 -3.11934 D24 0.02481 -0.00171 0.00000 -0.01129 -0.01129 0.01352 D25 -1.52800 0.02923 0.00000 0.17345 0.17749 -1.35051 D26 2.61824 -0.00921 0.00000 -0.02439 -0.02847 2.58978 D27 1.60113 0.03107 0.00000 0.18613 0.19021 1.79134 D28 -0.53581 -0.00736 0.00000 -0.01170 -0.01574 -0.55155 D29 -0.00783 -0.00193 0.00000 -0.01256 -0.01261 -0.02043 D30 3.14148 -0.00249 0.00000 -0.01612 -0.01614 3.12534 D31 3.12904 0.00013 0.00000 0.00087 0.00083 3.12987 D32 -0.00483 -0.00043 0.00000 -0.00269 -0.00271 -0.00754 Item Value Threshold Converged? Maximum Force 0.075731 0.000450 NO RMS Force 0.018255 0.000300 NO Maximum Displacement 0.234360 0.001800 NO RMS Displacement 0.053818 0.001200 NO Predicted change in Energy=-4.932597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.762908 0.931802 -0.005593 2 6 0 -3.551986 0.614894 0.575764 3 6 0 -2.487855 1.563639 0.589646 4 6 0 -2.686713 2.840468 -0.022964 5 6 0 -3.939083 3.128569 -0.635649 6 6 0 -4.958886 2.197519 -0.615735 7 1 0 -1.055814 0.163528 1.359700 8 1 0 -5.572628 0.203498 0.000119 9 1 0 -3.409366 -0.364120 1.029941 10 6 0 -1.232546 1.225462 1.162905 11 6 0 -1.662744 3.842010 -0.040228 12 1 0 -4.098870 4.092695 -1.117012 13 1 0 -5.917342 2.434595 -1.074200 14 1 0 -1.496654 4.406981 0.881826 15 1 0 -1.665580 4.501835 -0.916895 16 1 0 -0.892988 1.806777 2.023823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380122 0.000000 3 C 2.435034 1.425722 0.000000 4 C 2.820265 2.461778 1.430080 0.000000 5 C 2.429289 2.817078 2.460979 1.423663 0.000000 6 C 1.418704 2.429761 2.821478 2.434652 1.381032 7 H 4.024527 2.655026 2.145702 3.426018 4.591963 8 H 1.089085 2.140936 3.422477 3.909303 3.410090 9 H 2.140985 1.088616 2.181581 3.449669 3.905594 10 C 3.730291 2.469277 1.420841 2.475709 3.765894 11 C 4.252238 3.789850 2.503702 1.432445 2.458708 12 H 3.415764 3.906363 3.450243 2.181559 1.089395 13 H 2.175553 3.410074 3.910030 3.421519 2.141830 14 H 4.851061 4.324117 3.025301 2.165375 3.146829 15 H 4.813423 4.571090 3.402763 2.145219 2.670912 16 H 4.456499 3.253879 2.158606 2.911237 4.254247 6 7 8 9 10 6 C 0.000000 7 H 4.824255 0.000000 8 H 2.175334 4.717168 0.000000 9 H 3.416321 2.434412 2.462199 0.000000 10 C 4.241941 1.094379 4.607905 2.698702 0.000000 11 C 3.728285 3.982386 5.341123 4.678406 2.911860 12 H 2.140700 5.552715 4.306483 4.994799 4.651329 13 H 1.088593 5.892035 2.500157 4.306990 5.330475 14 H 4.371666 4.292971 5.921169 5.142354 3.204813 15 H 4.030686 4.937166 5.880615 5.523448 3.904832 16 H 4.863277 1.779842 5.344615 3.468825 1.092889 11 12 13 14 15 11 C 0.000000 12 H 2.675260 0.000000 13 H 4.599078 2.461294 0.000000 14 H 1.094057 3.296310 5.220999 0.000000 15 H 1.097234 2.475549 4.730296 1.809125 0.000000 16 H 2.999168 5.036660 5.935995 2.903383 4.063011 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 1.861758 0.680296 0.032908 2 6 0 0.686492 1.403066 -0.000122 3 6 0 -0.572087 0.733582 -0.021413 4 6 0 -0.599038 -0.696235 -0.026570 5 6 0 0.630746 -1.413412 -0.016470 6 6 0 1.834709 -0.738127 0.024912 7 1 0 -1.688660 2.535234 -0.355105 8 1 0 2.817129 1.202396 0.060925 9 1 0 0.720214 2.491143 -0.006185 10 6 0 -1.780178 1.478777 -0.084571 11 6 0 -1.827756 -1.432382 -0.041943 12 1 0 0.624070 -2.502657 -0.033268 13 1 0 2.768464 -1.297252 0.047601 14 1 0 -2.377952 -1.511773 0.900364 15 1 0 -1.791434 -2.396411 -0.564676 16 1 0 -2.479705 1.385925 0.749963 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2188757 2.3465716 1.3715967 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 186.5550815208 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:\Yr 3 TS Comp Lab\Exercise 3\Xylylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000411 0.001868 -0.002147 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.179669466385 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0073 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 0.019461812 -0.022597732 0.016236086 2 6 -0.032925658 -0.013829453 -0.022450180 3 6 0.071371612 -0.009476813 0.031977180 4 6 0.058972607 0.051628870 0.007340035 5 6 -0.031282406 -0.018129292 -0.024867522 6 6 0.011783869 0.030183637 -0.009044141 7 1 0.006357347 0.005587446 -0.007605529 8 1 -0.001369476 0.001518926 0.000370320 9 1 0.001295260 0.000767302 0.001147242 10 6 -0.076892806 -0.011062514 0.027186628 11 6 -0.079535483 0.001633485 0.002076321 12 1 0.001428531 0.000417196 0.001137812 13 1 -0.001254269 -0.000707110 0.001879186 14 1 0.027881344 -0.021184586 -0.005684654 15 1 0.005320970 -0.004363267 0.005959408 16 1 0.019386746 0.009613904 -0.025658191 ------------------------------------------------------------------- Cartesian Forces: Max 0.079535483 RMS 0.026659314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049869694 RMS 0.013290000 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.39D-02 DEPred=-4.93D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 5.0454D-01 1.3929D+00 Trust test= 1.09D+00 RLast= 4.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.00924 0.01621 0.01693 0.02010 Eigenvalues --- 0.02079 0.02087 0.02096 0.02118 0.02121 Eigenvalues --- 0.02134 0.03223 0.04165 0.14811 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16473 0.21826 0.22001 0.24227 0.24477 Eigenvalues --- 0.25006 0.25214 0.32464 0.32621 0.32985 Eigenvalues --- 0.33204 0.33331 0.34866 0.34918 0.34996 Eigenvalues --- 0.35000 0.40806 0.41561 0.43994 0.44737 Eigenvalues --- 0.45808 0.46075 RFO step: Lambda=-1.62471338D-02 EMin= 6.47584568D-03 Quartic linear search produced a step of 1.58979. Iteration 1 RMS(Cart)= 0.08490224 RMS(Int)= 0.07495829 Iteration 2 RMS(Cart)= 0.06199936 RMS(Int)= 0.02682351 Iteration 3 RMS(Cart)= 0.02512382 RMS(Int)= 0.01230537 Iteration 4 RMS(Cart)= 0.00167784 RMS(Int)= 0.01219240 Iteration 5 RMS(Cart)= 0.00002498 RMS(Int)= 0.01219238 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.01219238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60805 -0.01782 -0.04501 -0.02775 -0.07295 2.53510 R2 2.68096 0.01972 0.05710 0.01255 0.06926 2.75022 R3 2.05807 0.00000 -0.00003 0.00007 0.00004 2.05812 R4 2.69422 0.02316 0.06352 0.03104 0.09476 2.78898 R5 2.05719 -0.00004 0.00059 -0.00121 -0.00062 2.05657 R6 2.70246 0.02554 0.06667 0.04326 0.11032 2.81278 R7 2.68500 -0.04863 -0.19392 -0.02769 -0.22161 2.46339 R8 2.69033 0.02319 0.06130 0.03408 0.09555 2.78588 R9 2.70693 -0.04987 -0.20525 -0.03054 -0.23579 2.47114 R10 2.60977 -0.01766 -0.04330 -0.02944 -0.07295 2.53682 R11 2.05866 -0.00034 -0.00046 -0.00158 -0.00204 2.05662 R12 2.05714 0.00016 0.00063 0.00007 0.00070 2.05784 R13 2.06808 -0.00576 -0.02883 0.00544 -0.02339 2.04469 R14 2.06526 -0.00907 -0.03942 -0.00125 -0.04067 2.02459 R15 2.06747 -0.01150 -0.05181 0.00046 -0.05136 2.01611 R16 2.07347 -0.00740 -0.04031 0.01155 -0.02876 2.04471 A1 2.10276 0.00353 0.01052 -0.00131 0.00861 2.11137 A2 2.09044 -0.00011 -0.00481 0.02270 0.01818 2.10862 A3 2.08998 -0.00341 -0.00570 -0.02137 -0.02678 2.06319 A4 2.10154 0.00292 0.00424 0.02077 0.02494 2.12648 A5 2.09116 0.00028 -0.00141 0.01238 0.01091 2.10207 A6 2.09048 -0.00320 -0.00281 -0.03315 -0.03602 2.05446 A7 2.07851 -0.00666 -0.01689 -0.01828 -0.03461 2.04390 A8 2.10014 -0.00031 -0.00933 0.00623 -0.00349 2.09666 A9 2.10388 0.00693 0.02578 0.01187 0.03724 2.14112 A10 2.07986 -0.00603 -0.01081 -0.02257 -0.03295 2.04691 A11 2.12942 0.00341 0.00930 0.00821 0.01702 2.14644 A12 2.07391 0.00262 0.00162 0.01436 0.01550 2.08941 A13 2.10244 0.00239 0.00061 0.02220 0.02265 2.12509 A14 2.09241 -0.00297 -0.00095 -0.03446 -0.03549 2.05693 A15 2.08830 0.00057 0.00030 0.01226 0.01248 2.10078 A16 2.10095 0.00380 0.01188 -0.00076 0.01050 2.11144 A17 2.09099 -0.00350 -0.00618 -0.02135 -0.02724 2.06376 A18 2.09124 -0.00030 -0.00567 0.02212 0.01674 2.10798 A19 2.03329 0.00926 0.10720 -0.02236 0.04401 2.07730 A20 2.05525 0.02084 0.17654 -0.00196 0.13440 2.18965 A21 1.90108 0.00070 0.07089 -0.00547 0.02052 1.92160 A22 2.04814 0.02309 0.18012 0.01898 0.16046 2.20860 A23 2.01334 0.00753 0.09175 -0.01750 0.03477 2.04811 A24 1.94252 -0.00179 0.05479 -0.01605 -0.00430 1.93822 D1 0.01736 0.00151 0.01874 -0.00479 0.01404 0.03140 D2 -3.12826 0.00003 0.00084 -0.00346 -0.00273 -3.13099 D3 -3.12891 0.00181 0.02157 0.00030 0.02203 -3.10689 D4 0.00865 0.00033 0.00367 0.00163 0.00525 0.01390 D5 0.00034 -0.00004 -0.00115 0.00347 0.00228 0.00263 D6 3.13775 0.00044 0.00446 0.00505 0.00936 -3.13607 D7 -3.13657 -0.00036 -0.00399 -0.00174 -0.00561 3.14100 D8 0.00084 0.00013 0.00163 -0.00016 0.00146 0.00230 D9 -0.01481 -0.00110 -0.01486 0.00421 -0.01018 -0.02499 D10 -3.11780 0.00003 -0.00036 0.00911 0.00858 -3.10922 D11 3.13081 0.00038 0.00304 0.00278 0.00605 3.13686 D12 0.02782 0.00150 0.01754 0.00768 0.02482 0.05263 D13 -0.00495 -0.00051 -0.00589 -0.00185 -0.00753 -0.01248 D14 3.13691 0.00128 0.01449 0.00918 0.02357 -3.12271 D15 3.09796 -0.00181 -0.02102 -0.00689 -0.02780 3.07017 D16 -0.04337 -0.00002 -0.00064 0.00414 0.00330 -0.04006 D17 0.24842 0.00725 0.06731 -0.20697 -0.13170 0.11672 D18 -2.05913 -0.02863 -0.28747 -0.16989 -0.46573 -2.52486 D19 -2.85401 0.00870 0.08275 -0.20133 -0.11020 -2.96420 D20 1.12163 -0.02718 -0.27203 -0.16425 -0.44423 0.67740 D21 0.02251 0.00188 0.02324 0.00053 0.02338 0.04589 D22 -3.12782 0.00010 0.00183 0.00042 0.00214 -3.12567 D23 -3.11934 0.00015 0.00345 -0.01014 -0.00665 -3.12599 D24 0.01352 -0.00163 -0.01795 -0.01026 -0.02789 -0.01437 D25 -1.35051 0.02851 0.28217 0.29156 0.58104 -0.76948 D26 2.58978 -0.00440 -0.04526 0.31617 0.26300 2.85278 D27 1.79134 0.03029 0.30240 0.30256 0.61287 2.40421 D28 -0.55155 -0.00262 -0.02503 0.32716 0.29483 -0.25672 D29 -0.02043 -0.00172 -0.02004 -0.00148 -0.02168 -0.04211 D30 3.12534 -0.00220 -0.02566 -0.00295 -0.02883 3.09652 D31 3.12987 0.00007 0.00131 -0.00113 0.00032 3.13019 D32 -0.00754 -0.00041 -0.00430 -0.00260 -0.00683 -0.01436 Item Value Threshold Converged? Maximum Force 0.049870 0.000450 NO RMS Force 0.013290 0.000300 NO Maximum Displacement 0.654803 0.001800 NO RMS Displacement 0.156510 0.001200 NO Predicted change in Energy=-8.279941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.734510 0.906206 -0.022778 2 6 0 -3.572789 0.607531 0.577942 3 6 0 -2.464088 1.578601 0.655298 4 6 0 -2.674968 2.901793 0.007066 5 6 0 -3.965262 3.124344 -0.670389 6 6 0 -4.936755 2.197932 -0.661995 7 1 0 -1.188935 0.213459 1.520687 8 1 0 -5.553295 0.188312 -0.042200 9 1 0 -3.427443 -0.364764 1.044730 10 6 0 -1.336367 1.240923 1.215220 11 6 0 -1.762982 3.838774 -0.011599 12 1 0 -4.123509 4.083067 -1.160530 13 1 0 -5.899079 2.395346 -1.131893 14 1 0 -1.150147 4.145152 0.806204 15 1 0 -1.891192 4.643099 -0.723900 16 1 0 -0.710645 1.890379 1.793586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341516 0.000000 3 C 2.463071 1.475866 0.000000 4 C 2.867921 2.528956 1.488460 0.000000 5 C 2.435422 2.836673 2.529880 1.474223 0.000000 6 C 1.455355 2.434588 2.869306 2.461451 1.342426 7 H 3.928522 2.593612 2.058768 3.424395 4.580618 8 H 1.089109 2.117244 3.458701 3.956030 3.396580 9 H 2.112667 1.088290 2.203719 3.509040 3.924890 10 C 3.632086 2.410165 1.303569 2.451525 3.743512 11 C 4.174933 3.750186 2.458594 1.307670 2.407167 12 H 3.429322 3.924911 3.510450 2.203851 1.088315 13 H 2.191779 3.395797 3.957308 3.456676 2.117562 14 H 4.901596 4.293724 2.887282 2.123592 3.338750 15 H 4.747673 4.561620 3.409039 2.044692 2.571235 16 H 4.523192 3.363831 2.113638 2.841334 4.264549 6 7 8 9 10 6 C 0.000000 7 H 4.769527 0.000000 8 H 2.191539 4.635826 0.000000 9 H 3.429044 2.360465 2.450828 0.000000 10 C 4.171642 1.082002 4.524553 2.641950 0.000000 11 C 3.631558 3.977479 5.262441 4.642844 2.904465 12 H 2.112733 5.547478 4.296984 5.013071 4.635745 13 H 1.088964 5.829431 2.485558 4.297078 5.259275 14 H 4.503962 3.996274 5.980309 5.057897 2.938796 15 H 3.906165 5.015282 5.806965 5.528727 3.955101 16 H 4.897394 1.765020 5.451459 3.609356 1.071367 11 12 13 14 15 11 C 0.000000 12 H 2.636628 0.000000 13 H 4.521708 2.449872 0.000000 14 H 1.066881 3.565498 5.419446 0.000000 15 H 1.082012 2.342546 4.613243 1.771530 0.000000 16 H 2.856983 5.018199 5.977731 2.500418 3.912659 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 1.830315 0.719825 0.026911 2 6 0 0.684348 1.416706 -0.001076 3 6 0 -0.632386 0.750084 -0.003217 4 6 0 -0.639015 -0.738358 -0.005968 5 6 0 0.668134 -1.419838 -0.022671 6 6 0 1.822323 -0.735477 0.017393 7 1 0 -1.648951 2.526156 -0.228363 8 1 0 2.792375 1.229207 0.060484 9 1 0 0.700694 2.504870 -0.003615 10 6 0 -1.724537 1.458880 -0.067308 11 6 0 -1.738891 -1.445293 -0.028749 12 1 0 0.674062 -2.507997 -0.040127 13 1 0 2.778239 -1.256270 0.046421 14 1 0 -2.617660 -1.271827 0.550827 15 1 0 -1.653640 -2.488573 -0.302702 16 1 0 -2.646869 1.225262 0.425190 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2151128 2.4128943 1.3837857 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 187.4531480544 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:\Yr 3 TS Comp Lab\Exercise 3\Xylylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001578 0.003175 -0.005194 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.118021597368 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006424238 -0.000870162 -0.002118639 2 6 0.004221534 -0.002531479 -0.005580396 3 6 -0.048599554 0.017736921 -0.027927379 4 6 -0.033618460 -0.042266488 0.003884077 5 6 0.003519787 -0.003535044 -0.008035166 6 6 -0.005428864 -0.002221349 -0.001356374 7 1 0.007590623 -0.005057776 -0.000381808 8 1 -0.001752188 0.001200608 -0.000968789 9 1 0.002395665 -0.000097857 0.001357814 10 6 0.027589489 -0.022055071 0.053919237 11 6 0.007932448 0.057620464 0.006877368 12 1 0.002189550 0.001670543 0.000395905 13 1 -0.001353937 -0.001841711 0.000646860 14 1 0.020466555 -0.011966700 -0.003250612 15 1 0.005959612 0.007559102 -0.002778989 16 1 0.015311976 0.006655999 -0.014683108 ------------------------------------------------------------------- Cartesian Forces: Max 0.057620464 RMS 0.017957219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065669072 RMS 0.011956742 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.16D-02 DEPred=-8.28D-02 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 8.4853D-01 3.7141D+00 Trust test= 7.45D-01 RLast= 1.24D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00851 0.01057 0.01527 0.01612 0.01688 Eigenvalues --- 0.02011 0.02079 0.02088 0.02096 0.02119 Eigenvalues --- 0.02121 0.02133 0.02324 0.14850 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16139 Eigenvalues --- 0.16366 0.21993 0.22277 0.24435 0.24909 Eigenvalues --- 0.25000 0.31970 0.32607 0.32820 0.32991 Eigenvalues --- 0.33278 0.34564 0.34869 0.34922 0.34998 Eigenvalues --- 0.35022 0.41602 0.43426 0.44740 0.45742 Eigenvalues --- 0.45822 0.50489 RFO step: Lambda=-4.73770434D-02 EMin= 8.50928582D-03 Quartic linear search produced a step of 0.07461. Iteration 1 RMS(Cart)= 0.06726585 RMS(Int)= 0.03503609 Iteration 2 RMS(Cart)= 0.03264288 RMS(Int)= 0.00661318 Iteration 3 RMS(Cart)= 0.00233823 RMS(Int)= 0.00624728 Iteration 4 RMS(Cart)= 0.00000918 RMS(Int)= 0.00624727 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00624727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53510 0.00862 -0.00544 0.02259 0.01714 2.55223 R2 2.75022 0.00022 0.00517 -0.00843 -0.00328 2.74694 R3 2.05812 0.00054 0.00000 0.00109 0.00109 2.05921 R4 2.78898 0.00293 0.00707 -0.00712 -0.00003 2.78895 R5 2.05657 0.00099 -0.00005 0.00207 0.00202 2.05859 R6 2.81278 0.00586 0.00823 -0.00416 0.00410 2.81688 R7 2.46339 0.06567 -0.01654 0.16077 0.14423 2.60762 R8 2.78588 0.00381 0.00713 -0.00585 0.00129 2.78717 R9 2.47114 0.06208 -0.01759 0.16023 0.14264 2.61377 R10 2.53682 0.00786 -0.00544 0.02141 0.01595 2.55277 R11 2.05662 0.00097 -0.00015 0.00221 0.00206 2.05868 R12 2.05784 0.00058 0.00005 0.00109 0.00114 2.05899 R13 2.04469 0.00573 -0.00175 0.01461 0.01287 2.05756 R14 2.02459 0.00505 -0.00303 0.01524 0.01221 2.03680 R15 2.01611 0.00583 -0.00383 0.01821 0.01438 2.03049 R16 2.04471 0.00674 -0.00215 0.01752 0.01538 2.06008 A1 2.11137 -0.00108 0.00064 -0.00434 -0.00374 2.10763 A2 2.10862 0.00286 0.00136 0.00868 0.01006 2.11867 A3 2.06319 -0.00179 -0.00200 -0.00434 -0.00632 2.05687 A4 2.12648 0.00193 0.00186 0.00276 0.00460 2.13108 A5 2.10207 0.00167 0.00081 0.00617 0.00697 2.10904 A6 2.05446 -0.00360 -0.00269 -0.00904 -0.01174 2.04273 A7 2.04390 -0.00075 -0.00258 0.00170 -0.00086 2.04304 A8 2.09666 0.00188 -0.00026 0.00508 0.00478 2.10144 A9 2.14112 -0.00115 0.00278 -0.00713 -0.00438 2.13674 A10 2.04691 -0.00119 -0.00246 0.00044 -0.00202 2.04489 A11 2.14644 -0.00195 0.00127 -0.00719 -0.00598 2.14046 A12 2.08941 0.00312 0.00116 0.00642 0.00751 2.09692 A13 2.12509 0.00207 0.00169 0.00329 0.00496 2.13005 A14 2.05693 -0.00372 -0.00265 -0.00946 -0.01212 2.04480 A15 2.10078 0.00164 0.00093 0.00597 0.00689 2.10767 A16 2.11144 -0.00102 0.00078 -0.00437 -0.00362 2.10782 A17 2.06376 -0.00183 -0.00203 -0.00444 -0.00646 2.05730 A18 2.10798 0.00285 0.00125 0.00881 0.01008 2.11806 A19 2.07730 0.00899 0.00328 0.07198 0.05318 2.13048 A20 2.18965 0.00317 0.01003 0.04186 0.02983 2.21948 A21 1.92160 -0.00280 0.00153 0.02756 0.00690 1.92850 A22 2.20860 0.00184 0.01197 0.03237 0.02326 2.23186 A23 2.04811 0.01104 0.00259 0.07873 0.06024 2.10835 A24 1.93822 -0.00431 -0.00032 0.02216 0.00066 1.93888 D1 0.03140 0.00041 0.00105 0.00783 0.00888 0.04028 D2 -3.13099 0.00005 -0.00020 0.00126 0.00101 -3.12999 D3 -3.10689 0.00038 0.00164 0.00725 0.00891 -3.09797 D4 0.01390 0.00001 0.00039 0.00068 0.00104 0.01494 D5 0.00263 -0.00008 0.00017 -0.00132 -0.00115 0.00147 D6 -3.13607 -0.00002 0.00070 -0.00002 0.00067 -3.13540 D7 3.14100 -0.00004 -0.00042 -0.00073 -0.00115 3.13985 D8 0.00230 0.00003 0.00011 0.00057 0.00067 0.00297 D9 -0.02499 -0.00024 -0.00076 -0.00509 -0.00584 -0.03083 D10 -3.10922 0.00018 0.00064 0.00180 0.00244 -3.10677 D11 3.13686 0.00005 0.00045 0.00113 0.00154 3.13841 D12 0.05263 0.00048 0.00185 0.00802 0.00983 0.06246 D13 -0.01248 -0.00023 -0.00056 -0.00379 -0.00432 -0.01680 D14 -3.12271 0.00048 0.00176 0.00836 0.01007 -3.11263 D15 3.07017 -0.00056 -0.00207 -0.01042 -0.01246 3.05771 D16 -0.04006 0.00015 0.00025 0.00173 0.00194 -0.03812 D17 0.11672 0.00416 -0.00983 0.06576 0.05683 0.17355 D18 -2.52486 -0.01843 -0.03475 -0.29305 -0.32873 -2.85359 D19 -2.96420 0.00459 -0.00822 0.07272 0.06543 -2.89877 D20 0.67740 -0.01800 -0.03315 -0.28609 -0.32013 0.35727 D21 0.04589 0.00059 0.00174 0.01038 0.01211 0.05800 D22 -3.12567 0.00023 0.00016 0.00290 0.00312 -3.12256 D23 -3.12599 -0.00018 -0.00050 -0.00161 -0.00215 -3.12815 D24 -0.01437 -0.00055 -0.00208 -0.00909 -0.01115 -0.02552 D25 -0.76948 0.01902 0.04335 0.31351 0.35764 -0.41183 D26 2.85278 -0.00213 0.01962 -0.03567 -0.01690 2.83588 D27 2.40421 0.01982 0.04573 0.32605 0.37263 2.77684 D28 -0.25672 -0.00132 0.02200 -0.02313 -0.00191 -0.25863 D29 -0.04211 -0.00045 -0.00162 -0.00798 -0.00961 -0.05172 D30 3.09652 -0.00052 -0.00215 -0.00934 -0.01153 3.08499 D31 3.13019 0.00001 0.00002 -0.00006 0.00002 3.13022 D32 -0.01436 -0.00006 -0.00051 -0.00141 -0.00189 -0.01626 Item Value Threshold Converged? Maximum Force 0.065669 0.000450 NO RMS Force 0.011957 0.000300 NO Maximum Displacement 0.334915 0.001800 NO RMS Displacement 0.089003 0.001200 NO Predicted change in Energy=-3.674919D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.777021 0.884980 -0.052035 2 6 0 -3.617351 0.602857 0.580145 3 6 0 -2.525645 1.589505 0.693414 4 6 0 -2.737365 2.912939 0.040981 5 6 0 -4.009086 3.113088 -0.678755 6 6 0 -4.978230 2.172197 -0.696698 7 1 0 -1.104532 0.224057 1.588385 8 1 0 -5.591042 0.161785 -0.094138 9 1 0 -3.461063 -0.365297 1.054440 10 6 0 -1.339317 1.250523 1.311335 11 6 0 -1.778150 3.909422 0.046619 12 1 0 -4.156026 4.073779 -1.170977 13 1 0 -5.933995 2.352032 -1.187956 14 1 0 -0.972918 4.046031 0.744806 15 1 0 -1.831566 4.739617 -0.657903 16 1 0 -0.578656 1.922636 1.673784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350585 0.000000 3 C 2.474014 1.475848 0.000000 4 C 2.877753 2.530129 1.490628 0.000000 5 C 2.438640 2.835409 2.530761 1.474908 0.000000 6 C 1.453617 2.438268 2.878736 2.472721 1.350866 7 H 4.076146 2.733916 2.164482 3.505808 4.682185 8 H 1.089686 2.131820 3.472072 3.966180 3.399199 9 H 2.125847 1.089360 2.196952 3.506803 3.924724 10 C 3.716208 2.478618 1.379894 2.516339 3.815399 11 C 4.260306 3.821084 2.521727 1.383150 2.477375 12 H 3.436001 3.924780 3.507950 2.197497 1.089404 13 H 2.186583 3.398917 3.967097 3.470353 2.131612 14 H 5.009830 4.344604 2.906565 2.211909 3.480693 15 H 4.888865 4.672748 3.497286 2.155380 2.718019 16 H 4.656334 3.488772 2.205191 2.882147 4.326600 6 7 8 9 10 6 C 0.000000 7 H 4.901264 0.000000 8 H 2.186407 4.792028 0.000000 9 H 3.436155 2.487101 2.476663 0.000000 10 C 4.257155 1.088813 4.608456 2.679304 0.000000 11 C 3.716313 4.051262 5.348153 4.703310 2.976882 12 H 2.125317 5.634364 4.303784 5.014066 4.697499 13 H 1.089569 5.963225 2.472092 4.304371 5.345170 14 H 4.650991 3.916175 6.092476 5.074106 2.875772 15 H 4.061360 5.095553 5.950466 5.625613 4.036581 16 H 5.003771 1.780171 5.599121 3.731822 1.077827 11 12 13 14 15 11 C 0.000000 12 H 2.676536 0.000000 13 H 4.606592 2.475051 0.000000 14 H 1.074489 3.715263 5.587262 0.000000 15 H 1.090150 2.471781 4.776133 1.784917 0.000000 16 H 2.834391 5.051501 6.087167 2.351010 3.865479 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 1.862467 0.721634 0.016823 2 6 0 0.704595 1.416730 0.000987 3 6 0 -0.611393 0.748953 0.020450 4 6 0 -0.615478 -0.741667 0.017828 5 6 0 0.694211 -1.418531 -0.026009 6 6 0 1.857184 -0.731916 0.003862 7 1 0 -1.765943 2.558479 -0.258142 8 1 0 2.827543 1.226979 0.042723 9 1 0 0.707189 2.506086 -0.000183 10 6 0 -1.772568 1.492161 -0.038063 11 6 0 -1.782139 -1.484449 0.001080 12 1 0 0.690607 -2.507739 -0.046365 13 1 0 2.818172 -1.245021 0.023533 14 1 0 -2.760442 -1.183667 0.328159 15 1 0 -1.769702 -2.537016 -0.282425 16 1 0 -2.768701 1.164405 0.210948 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1713943 2.3112647 1.3393589 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 185.6905401347 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:\Yr 3 TS Comp Lab\Exercise 3\Xylylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000198 0.000106 -0.000581 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.986272695981E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 0.002930842 -0.001958284 0.002266399 2 6 0.003038093 0.003297463 -0.002131956 3 6 0.033299657 -0.002771683 0.014154756 4 6 0.031153903 0.023183013 0.004828105 5 6 0.003827210 -0.003400625 0.000157683 6 6 0.002224954 0.003662055 -0.000615741 7 1 -0.004138612 0.004130438 0.000132401 8 1 0.000049244 0.000654823 -0.000653584 9 1 0.001333799 0.000497598 0.000472713 10 6 -0.036691054 0.002075781 -0.007835197 11 6 -0.036545000 -0.019024398 -0.003259961 12 1 0.001503330 0.000389570 0.000430276 13 1 0.000249095 -0.000932252 0.000033271 14 1 0.002133622 -0.010577275 -0.003407834 15 1 -0.002824458 -0.001956260 0.005463035 16 1 -0.001544624 0.002730034 -0.010034368 ------------------------------------------------------------------- Cartesian Forces: Max 0.036691054 RMS 0.011525796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048563722 RMS 0.008551694 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= -1.94D-02 DEPred=-3.67D-02 R= 5.28D-01 TightC=F SS= 1.41D+00 RLast= 7.33D-01 DXNew= 1.4270D+00 2.1995D+00 Trust test= 5.28D-01 RLast= 7.33D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00858 0.00872 0.01116 0.01610 0.01679 Eigenvalues --- 0.02011 0.02060 0.02084 0.02092 0.02120 Eigenvalues --- 0.02122 0.02127 0.02557 0.14959 0.15886 Eigenvalues --- 0.15991 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16564 0.21989 0.22310 0.24425 0.24891 Eigenvalues --- 0.24977 0.31903 0.32612 0.32871 0.33061 Eigenvalues --- 0.33279 0.34650 0.34866 0.34924 0.34997 Eigenvalues --- 0.35018 0.41590 0.43470 0.44747 0.45816 Eigenvalues --- 0.45928 0.67575 RFO step: Lambda=-1.53937471D-02 EMin= 8.58252365D-03 Quartic linear search produced a step of -0.11605. Iteration 1 RMS(Cart)= 0.07132780 RMS(Int)= 0.01334171 Iteration 2 RMS(Cart)= 0.01299158 RMS(Int)= 0.00043570 Iteration 3 RMS(Cart)= 0.00043877 RMS(Int)= 0.00007570 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00007570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55223 -0.00301 -0.00199 -0.00222 -0.00421 2.54802 R2 2.74694 0.00113 0.00038 0.00443 0.00479 2.75173 R3 2.05921 -0.00045 -0.00013 -0.00061 -0.00073 2.05848 R4 2.78895 -0.00762 0.00000 -0.00952 -0.00951 2.77944 R5 2.05859 -0.00005 -0.00023 0.00051 0.00027 2.05886 R6 2.81688 -0.01065 -0.00048 -0.01341 -0.01386 2.80302 R7 2.60762 -0.04657 -0.01674 -0.06116 -0.07790 2.52972 R8 2.78717 -0.00728 -0.00015 -0.00836 -0.00850 2.77867 R9 2.61377 -0.04856 -0.01655 -0.07060 -0.08716 2.52662 R10 2.55277 -0.00308 -0.00185 -0.00269 -0.00455 2.54822 R11 2.05868 -0.00005 -0.00024 0.00046 0.00022 2.05890 R12 2.05899 -0.00039 -0.00013 -0.00045 -0.00058 2.05841 R13 2.05756 -0.00475 -0.00149 -0.00679 -0.00828 2.04928 R14 2.03680 -0.00276 -0.00142 -0.00304 -0.00445 2.03235 R15 2.03049 -0.00196 -0.00167 -0.00065 -0.00232 2.02817 R16 2.06008 -0.00488 -0.00178 -0.00635 -0.00813 2.05195 A1 2.10763 -0.00100 0.00043 -0.00175 -0.00136 2.10627 A2 2.11867 0.00126 -0.00117 0.00811 0.00696 2.12563 A3 2.05687 -0.00026 0.00073 -0.00635 -0.00560 2.05128 A4 2.13108 -0.00123 -0.00053 -0.00123 -0.00179 2.12929 A5 2.10904 0.00215 -0.00081 0.01188 0.01106 2.12010 A6 2.04273 -0.00092 0.00136 -0.01039 -0.00904 2.03369 A7 2.04304 0.00235 0.00010 0.00396 0.00401 2.04705 A8 2.10144 -0.00146 -0.00056 -0.00072 -0.00136 2.10008 A9 2.13674 -0.00085 0.00051 -0.00196 -0.00154 2.13520 A10 2.04489 0.00209 0.00023 0.00244 0.00266 2.04755 A11 2.14046 -0.00123 0.00069 -0.00394 -0.00329 2.13717 A12 2.09692 -0.00084 -0.00087 0.00209 0.00117 2.09809 A13 2.13005 -0.00116 -0.00058 -0.00057 -0.00119 2.12886 A14 2.04480 -0.00106 0.00141 -0.01119 -0.00981 2.03499 A15 2.10767 0.00223 -0.00080 0.01222 0.01140 2.11907 A16 2.10782 -0.00102 0.00042 -0.00169 -0.00131 2.10651 A17 2.05730 -0.00030 0.00075 -0.00662 -0.00585 2.05145 A18 2.11806 0.00132 -0.00117 0.00831 0.00716 2.12522 A19 2.13048 0.00098 -0.00617 0.01598 0.01010 2.14058 A20 2.21948 -0.00652 -0.00346 -0.02848 -0.03165 2.18783 A21 1.92850 0.00584 -0.00080 0.02670 0.02619 1.95469 A22 2.23186 -0.00775 -0.00270 -0.03586 -0.03842 2.19345 A23 2.10835 0.00297 -0.00699 0.02837 0.02153 2.12987 A24 1.93888 0.00501 -0.00008 0.02072 0.02078 1.95967 D1 0.04028 -0.00053 -0.00103 -0.01518 -0.01619 0.02409 D2 -3.12999 -0.00024 -0.00012 -0.00394 -0.00396 -3.13395 D3 -3.09797 -0.00049 -0.00103 -0.01660 -0.01765 -3.11562 D4 0.01494 -0.00020 -0.00012 -0.00535 -0.00542 0.00952 D5 0.00147 -0.00005 0.00013 -0.00186 -0.00173 -0.00026 D6 -3.13540 0.00000 -0.00008 -0.00263 -0.00274 -3.13814 D7 3.13985 -0.00008 0.00013 -0.00047 -0.00031 3.13954 D8 0.00297 -0.00003 -0.00008 -0.00124 -0.00132 0.00165 D9 -0.03083 0.00052 0.00068 0.01666 0.01737 -0.01346 D10 -3.10677 -0.00020 -0.00028 -0.00467 -0.00498 -3.11175 D11 3.13841 0.00019 -0.00018 0.00548 0.00540 -3.13938 D12 0.06246 -0.00053 -0.00114 -0.01585 -0.01694 0.04552 D13 -0.01680 -0.00012 0.00050 -0.00244 -0.00196 -0.01876 D14 -3.11263 -0.00061 -0.00117 -0.01743 -0.01863 -3.13126 D15 3.05771 0.00059 0.00145 0.01941 0.02088 3.07859 D16 -0.03812 0.00010 -0.00022 0.00442 0.00422 -0.03391 D17 0.17355 -0.00195 -0.00660 -0.06336 -0.06997 0.10359 D18 -2.85359 -0.00593 0.03815 -0.23682 -0.19869 -3.05228 D19 -2.89877 -0.00283 -0.00759 -0.08610 -0.09368 -2.99246 D20 0.35727 -0.00681 0.03715 -0.25956 -0.22240 0.13486 D21 0.05800 -0.00040 -0.00141 -0.01382 -0.01525 0.04276 D22 -3.12256 0.00003 -0.00036 -0.00022 -0.00070 -3.12325 D23 -3.12815 0.00007 0.00025 0.00061 0.00090 -3.12724 D24 -0.02552 0.00050 0.00129 0.01421 0.01545 -0.01007 D25 -0.41183 0.00748 -0.04150 0.31345 0.27195 -0.13988 D26 2.83588 0.00411 0.00196 0.14076 0.14272 2.97860 D27 2.77684 0.00690 -0.04324 0.29802 0.25478 3.03162 D28 -0.25863 0.00353 0.00022 0.12533 0.12555 -0.13308 D29 -0.05172 0.00058 0.00112 0.01663 0.01773 -0.03399 D30 3.08499 0.00052 0.00134 0.01738 0.01875 3.10373 D31 3.13022 0.00021 0.00000 0.00307 0.00296 3.13318 D32 -0.01626 0.00015 0.00022 0.00382 0.00398 -0.01228 Item Value Threshold Converged? Maximum Force 0.048564 0.000450 NO RMS Force 0.008552 0.000300 NO Maximum Displacement 0.332771 0.001800 NO RMS Displacement 0.078331 0.001200 NO Predicted change in Energy=-1.145758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.759578 0.883555 -0.057485 2 6 0 -3.608548 0.611996 0.590163 3 6 0 -2.523809 1.599322 0.698948 4 6 0 -2.734612 2.915623 0.048509 5 6 0 -4.000315 3.117141 -0.672251 6 6 0 -4.960890 2.171384 -0.706600 7 1 0 -1.168500 0.281403 1.678998 8 1 0 -5.570224 0.158263 -0.115591 9 1 0 -3.441446 -0.349667 1.074207 10 6 0 -1.381245 1.282466 1.320389 11 6 0 -1.812897 3.883859 0.073177 12 1 0 -4.135400 4.081746 -1.160460 13 1 0 -5.911276 2.337404 -1.212265 14 1 0 -0.905668 3.869936 0.646441 15 1 0 -1.907889 4.784845 -0.525376 16 1 0 -0.569666 1.960878 1.514642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348355 0.000000 3 C 2.466409 1.470818 0.000000 4 C 2.870719 2.522667 1.483293 0.000000 5 C 2.437894 2.832476 2.522703 1.470411 0.000000 6 C 1.456153 2.437644 2.870920 2.465846 1.348459 7 H 4.034080 2.692339 2.129383 3.471357 4.646392 8 H 1.089299 2.133573 3.467098 3.958619 3.395504 9 H 2.130501 1.089504 2.186650 3.494824 3.921888 10 C 3.670259 2.437958 1.338671 2.473153 3.767781 11 C 4.207354 3.767854 2.473074 1.337029 2.434813 12 H 3.440143 3.921915 3.495290 2.187157 1.089522 13 H 2.184858 3.395340 3.958842 3.466278 2.133396 14 H 4.926115 4.233545 2.788696 2.147853 3.447099 15 H 4.855009 4.642126 3.467835 2.122923 2.679749 16 H 4.602996 3.450935 2.148198 2.783537 4.229515 6 7 8 9 10 6 C 0.000000 7 H 4.862646 0.000000 8 H 2.184773 4.755090 0.000000 9 H 3.440302 2.435222 2.491046 0.000000 10 C 4.208648 1.084430 4.568743 2.639866 0.000000 11 C 3.667490 3.996448 5.294639 4.645103 2.917038 12 H 2.130002 5.595321 4.306297 5.011261 4.644992 13 H 1.089263 5.922876 2.463263 4.306781 5.296075 14 H 4.600068 3.743371 6.009600 4.941478 2.715765 15 H 4.022914 5.068230 5.914887 5.592287 3.993853 16 H 4.925554 1.790601 5.559916 3.712105 1.075471 11 12 13 14 15 11 C 0.000000 12 H 2.637240 0.000000 13 H 4.565150 2.489809 0.000000 14 H 1.073262 3.706875 5.555138 0.000000 15 H 1.085848 2.420637 4.742245 1.792948 0.000000 16 H 2.705791 4.936467 6.009209 2.123952 3.731931 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 1.847142 0.728730 0.010034 2 6 0 0.687585 1.416821 0.005870 3 6 0 -0.619221 0.741963 0.017276 4 6 0 -0.618606 -0.741329 0.015993 5 6 0 0.687607 -1.415526 -0.021076 6 6 0 1.847120 -0.727355 -0.003972 7 1 0 -1.756819 2.533564 -0.156818 8 1 0 2.813052 1.232068 0.025596 9 1 0 0.672590 2.506217 0.009105 10 6 0 -1.749876 1.457599 -0.021763 11 6 0 -1.746560 -1.459216 0.014061 12 1 0 0.673958 -2.504807 -0.039498 13 1 0 2.812874 -1.231097 0.003497 14 1 0 -2.738288 -1.067061 0.134808 15 1 0 -1.744561 -2.534609 -0.136244 16 1 0 -2.743950 1.055602 0.061018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2371865 2.3614354 1.3660703 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 186.8555247402 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:\Yr 3 TS Comp Lab\Exercise 3\Xylylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000253 0.000023 -0.001536 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.888822220932E-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 0.000983890 -0.001634244 0.001310487 2 6 -0.002762823 -0.000619218 -0.001047312 3 6 -0.002576126 0.000623227 -0.001859750 4 6 -0.003307604 -0.004144119 0.000706367 5 6 -0.003257563 -0.001461673 -0.001016196 6 6 0.000435747 0.002217991 -0.000693226 7 1 -0.001234679 0.001855133 0.002224894 8 1 0.000183272 0.000260253 -0.000400728 9 1 0.000034631 -0.000164969 0.000120756 10 6 0.004988318 -0.007526609 0.004396584 11 6 0.002943509 0.010870710 -0.005484809 12 1 0.000079514 0.000189678 -0.000112612 13 1 0.000321494 -0.000503000 -0.000203125 14 1 0.002633992 -0.002504527 0.000472482 15 1 -0.000581286 0.000660185 0.003762866 16 1 0.001115714 0.001881182 -0.002176679 ------------------------------------------------------------------- Cartesian Forces: Max 0.010870710 RMS 0.002810996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009957834 RMS 0.001995048 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= -9.75D-03 DEPred=-1.15D-02 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 2.4000D+00 1.6429D+00 Trust test= 8.51D-01 RLast= 5.48D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00824 0.00877 0.01111 0.01606 0.01668 Eigenvalues --- 0.02011 0.02076 0.02088 0.02093 0.02120 Eigenvalues --- 0.02121 0.02130 0.03139 0.14889 0.15457 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16445 0.21995 0.22281 0.24442 0.24924 Eigenvalues --- 0.25033 0.31902 0.32623 0.32863 0.33110 Eigenvalues --- 0.33269 0.34377 0.34865 0.34919 0.34997 Eigenvalues --- 0.35008 0.41590 0.43467 0.44732 0.45818 Eigenvalues --- 0.45987 0.70763 RFO step: Lambda=-3.49329582D-03 EMin= 8.23741345D-03 Quartic linear search produced a step of 0.09517. Iteration 1 RMS(Cart)= 0.06528319 RMS(Int)= 0.00754600 Iteration 2 RMS(Cart)= 0.00809916 RMS(Int)= 0.00051382 Iteration 3 RMS(Cart)= 0.00012637 RMS(Int)= 0.00049747 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00049747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54802 -0.00118 -0.00040 -0.00209 -0.00252 2.54550 R2 2.75173 0.00104 0.00046 0.00501 0.00539 2.75712 R3 2.05848 -0.00029 -0.00007 -0.00082 -0.00089 2.05758 R4 2.77944 0.00213 -0.00090 0.00623 0.00536 2.78480 R5 2.05886 0.00020 0.00003 0.00095 0.00098 2.05984 R6 2.80302 0.00492 -0.00132 0.01209 0.01083 2.81385 R7 2.52972 0.00712 -0.00741 0.01641 0.00899 2.53871 R8 2.77867 0.00265 -0.00081 0.00707 0.00629 2.78497 R9 2.52662 0.00996 -0.00829 0.02555 0.01726 2.54387 R10 2.54822 -0.00120 -0.00043 -0.00181 -0.00228 2.54593 R11 2.05890 0.00021 0.00002 0.00092 0.00094 2.05984 R12 2.05841 -0.00026 -0.00006 -0.00068 -0.00074 2.05767 R13 2.04928 -0.00122 -0.00079 -0.00630 -0.00708 2.04219 R14 2.03235 0.00164 -0.00042 0.00271 0.00228 2.03463 R15 2.02817 0.00251 -0.00022 0.00457 0.00435 2.03252 R16 2.05195 -0.00148 -0.00077 -0.00875 -0.00952 2.04243 A1 2.10627 0.00048 -0.00013 0.00156 0.00134 2.10762 A2 2.12563 0.00005 0.00066 -0.00098 -0.00027 2.12536 A3 2.05128 -0.00053 -0.00053 -0.00058 -0.00107 2.05021 A4 2.12929 0.00060 -0.00017 0.00053 0.00035 2.12963 A5 2.12010 -0.00028 0.00105 -0.00208 -0.00106 2.11904 A6 2.03369 -0.00031 -0.00086 0.00171 0.00082 2.03450 A7 2.04705 -0.00089 0.00038 -0.00137 -0.00115 2.04590 A8 2.10008 -0.00091 -0.00013 -0.00511 -0.00558 2.09450 A9 2.13520 0.00183 -0.00015 0.00808 0.00758 2.14278 A10 2.04755 -0.00124 0.00025 -0.00197 -0.00180 2.04575 A11 2.13717 0.00163 -0.00031 0.00583 0.00526 2.14243 A12 2.09809 -0.00037 0.00011 -0.00297 -0.00311 2.09498 A13 2.12886 0.00064 -0.00011 0.00062 0.00047 2.12933 A14 2.03499 -0.00040 -0.00093 0.00131 0.00035 2.03534 A15 2.11907 -0.00023 0.00109 -0.00164 -0.00059 2.11848 A16 2.10651 0.00044 -0.00013 0.00163 0.00140 2.10791 A17 2.05145 -0.00054 -0.00056 -0.00086 -0.00136 2.05009 A18 2.12522 0.00010 0.00068 -0.00078 -0.00005 2.12517 A19 2.14058 0.00153 0.00096 0.01261 0.01300 2.15358 A20 2.18783 -0.00257 -0.00301 -0.01254 -0.01613 2.17170 A21 1.95469 0.00105 0.00249 0.00065 0.00256 1.95726 A22 2.19345 -0.00316 -0.00366 -0.01709 -0.02307 2.17038 A23 2.12987 0.00272 0.00205 0.02104 0.02077 2.15064 A24 1.95967 0.00047 0.00198 -0.00149 -0.00184 1.95782 D1 0.02409 -0.00049 -0.00154 -0.02032 -0.02184 0.00225 D2 -3.13395 -0.00017 -0.00038 -0.00893 -0.00927 3.13997 D3 -3.11562 -0.00050 -0.00168 -0.01925 -0.02093 -3.13656 D4 0.00952 -0.00018 -0.00052 -0.00786 -0.00836 0.00116 D5 -0.00026 -0.00008 -0.00016 -0.00362 -0.00380 -0.00405 D6 -3.13814 -0.00008 -0.00026 -0.00153 -0.00181 -3.13995 D7 3.13954 -0.00007 -0.00003 -0.00465 -0.00466 3.13487 D8 0.00165 -0.00007 -0.00013 -0.00255 -0.00267 -0.00102 D9 -0.01346 0.00057 0.00165 0.02321 0.02481 0.01135 D10 -3.11175 -0.00028 -0.00047 -0.01780 -0.01813 -3.12988 D11 -3.13938 0.00027 0.00051 0.01239 0.01284 -3.12654 D12 0.04552 -0.00059 -0.00161 -0.02862 -0.03011 0.01541 D13 -0.01876 -0.00006 -0.00019 -0.00351 -0.00371 -0.02247 D14 -3.13126 -0.00071 -0.00177 -0.03830 -0.04016 3.11177 D15 3.07859 0.00073 0.00199 0.03802 0.04016 3.11875 D16 -0.03391 0.00008 0.00040 0.00324 0.00371 -0.03020 D17 0.10359 -0.00208 -0.00666 -0.13792 -0.14455 -0.04096 D18 -3.05228 -0.00119 -0.01891 -0.06983 -0.08873 -3.14101 D19 -2.99246 -0.00290 -0.00892 -0.18079 -0.18972 3.10101 D20 0.13486 -0.00201 -0.02117 -0.11271 -0.13390 0.00096 D21 0.04276 -0.00048 -0.00145 -0.01955 -0.02094 0.02182 D22 -3.12325 -0.00011 -0.00007 -0.00590 -0.00593 -3.12918 D23 -3.12724 0.00018 0.00009 0.01457 0.01462 -3.11262 D24 -0.01007 0.00056 0.00147 0.02821 0.02963 0.01956 D25 -0.13988 0.00196 0.02588 0.09036 0.11636 -0.02352 D26 2.97860 0.00328 0.01358 0.23385 0.24737 -3.05722 D27 3.03162 0.00131 0.02425 0.05458 0.07889 3.11051 D28 -0.13308 0.00263 0.01195 0.19807 0.20989 0.07681 D29 -0.03399 0.00055 0.00169 0.02375 0.02541 -0.00858 D30 3.10373 0.00054 0.00178 0.02156 0.02333 3.12706 D31 3.13318 0.00016 0.00028 0.00941 0.00968 -3.14032 D32 -0.01228 0.00016 0.00038 0.00723 0.00760 -0.00467 Item Value Threshold Converged? Maximum Force 0.009958 0.000450 NO RMS Force 0.001995 0.000300 NO Maximum Displacement 0.315438 0.001800 NO RMS Displacement 0.069078 0.001200 NO Predicted change in Energy=-2.238339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.758633 0.880223 -0.059722 2 6 0 -3.609378 0.608895 0.588399 3 6 0 -2.508828 1.585546 0.669637 4 6 0 -2.719982 2.905761 0.014162 5 6 0 -4.000278 3.113736 -0.685480 6 6 0 -4.958705 2.167419 -0.716835 7 1 0 -1.224313 0.326456 1.825238 8 1 0 -5.571080 0.157313 -0.113330 9 1 0 -3.449154 -0.348525 1.084203 10 6 0 -1.374474 1.267306 1.315214 11 6 0 -1.803251 3.890931 0.048683 12 1 0 -4.139726 4.079148 -1.171982 13 1 0 -5.908588 2.330203 -1.223655 14 1 0 -0.859933 3.824525 0.561103 15 1 0 -1.977813 4.876788 -0.358454 16 1 0 -0.527827 1.924427 1.418268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347021 0.000000 3 C 2.468009 1.473655 0.000000 4 C 2.874780 2.529104 1.489026 0.000000 5 C 2.440340 2.837217 2.529057 1.473740 0.000000 6 C 1.459006 2.439942 2.874505 2.468073 1.347250 7 H 4.043655 2.701496 2.137919 3.488529 4.666756 8 H 1.088826 2.131812 3.468469 3.962194 3.396353 9 H 2.129113 1.090021 2.190139 3.502436 3.927183 10 C 3.673256 2.440607 1.343430 2.487501 3.782450 11 C 4.220237 3.784858 2.489623 1.346160 2.443349 12 H 3.442860 3.927196 3.502776 2.190764 1.090022 13 H 2.186225 3.395999 3.961999 3.468525 2.131949 14 H 4.924855 4.230895 2.782743 2.145473 3.452673 15 H 4.877984 4.666203 3.488727 2.138833 2.702898 16 H 4.601580 3.451850 2.144680 2.782099 4.230618 6 7 8 9 10 6 C 0.000000 7 H 4.878213 0.000000 8 H 2.186263 4.762462 0.000000 9 H 3.442739 2.440215 2.488480 0.000000 10 C 4.217361 1.080681 4.569937 2.639805 0.000000 11 C 3.676058 4.024525 5.306853 4.664149 2.944717 12 H 2.128989 5.618332 4.307006 5.017125 4.662533 13 H 1.088873 5.937439 2.463368 4.307042 5.304130 14 H 4.602071 3.737284 6.008178 4.938830 2.715291 15 H 4.044111 5.103116 5.936758 5.616938 4.024120 16 H 4.924469 1.790036 5.559037 3.716458 1.076680 11 12 13 14 15 11 C 0.000000 12 H 2.642832 0.000000 13 H 4.572582 2.488041 0.000000 14 H 1.075562 3.718260 5.559431 0.000000 15 H 1.080808 2.443752 4.762841 1.789553 0.000000 16 H 2.714703 4.939437 6.008078 2.110782 3.738401 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 1.848849 0.727823 0.012413 2 6 0 0.692008 1.417883 0.011285 3 6 0 -0.619032 0.745170 -0.005813 4 6 0 -0.620593 -0.743855 -0.006982 5 6 0 0.689254 -1.419156 -0.020387 6 6 0 1.847447 -0.731063 -0.006286 7 1 0 -1.759177 2.553548 0.017348 8 1 0 2.815350 1.228940 0.029737 9 1 0 0.680590 2.507736 0.026657 10 6 0 -1.747764 1.473571 -0.019945 11 6 0 -1.753332 -1.470969 0.011898 12 1 0 0.676679 -2.509030 -0.033226 13 1 0 2.813093 -1.234212 -0.002823 14 1 0 -2.743091 -1.051744 0.050127 15 1 0 -1.763765 -2.549085 0.087415 16 1 0 -2.740693 1.057425 -0.032336 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2083460 2.3562917 1.3587640 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 186.5956438367 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:\Yr 3 TS Comp Lab\Exercise 3\Xylylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000003 0.000841 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.876912984571E-01 A.U. after 14 cycles NFock= 13 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 -0.000036056 0.000394619 -0.000036917 2 6 -0.000548522 0.001057720 0.000018310 3 6 0.001000051 0.000372566 -0.001708030 4 6 0.003118111 0.001085954 -0.000956936 5 6 -0.000163047 -0.000828938 0.001056382 6 6 0.000127931 -0.000038735 0.000391084 7 1 -0.000037207 -0.000541087 -0.001454243 8 1 -0.000115680 0.000244561 -0.000383605 9 1 0.000346633 0.000124622 -0.000120893 10 6 -0.001533627 -0.000576316 0.003048735 11 6 -0.006720372 0.001287127 0.004971538 12 1 0.000475025 -0.000095629 -0.000006601 13 1 0.000085463 -0.000527459 -0.000154647 14 1 0.002295481 -0.001910402 -0.000618583 15 1 0.000864660 -0.001456594 -0.002951604 16 1 0.000841158 0.001407992 -0.001093992 ------------------------------------------------------------------- Cartesian Forces: Max 0.006720372 RMS 0.001652407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003910694 RMS 0.000920822 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.19D-03 DEPred=-2.24D-03 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 4.68D-01 DXNew= 2.7630D+00 1.4049D+00 Trust test= 5.32D-01 RLast= 4.68D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00850 0.00878 0.01600 0.01623 0.01747 Eigenvalues --- 0.02011 0.02073 0.02089 0.02115 0.02121 Eigenvalues --- 0.02121 0.02161 0.03707 0.14499 0.15222 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16466 0.21999 0.22235 0.24453 0.24953 Eigenvalues --- 0.25059 0.31931 0.32522 0.32864 0.33154 Eigenvalues --- 0.33444 0.34282 0.34866 0.34917 0.34997 Eigenvalues --- 0.35004 0.41611 0.43473 0.44780 0.45819 Eigenvalues --- 0.45932 0.70238 RFO step: Lambda=-7.17332994D-04 EMin= 8.49785153D-03 Quartic linear search produced a step of -0.26116. Iteration 1 RMS(Cart)= 0.02402291 RMS(Int)= 0.00164082 Iteration 2 RMS(Cart)= 0.00137359 RMS(Int)= 0.00095101 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00095101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54550 -0.00015 0.00066 -0.00206 -0.00140 2.54410 R2 2.75712 -0.00121 -0.00141 -0.00091 -0.00230 2.75483 R3 2.05758 -0.00006 0.00023 -0.00062 -0.00039 2.05720 R4 2.78480 -0.00035 -0.00140 0.00135 -0.00006 2.78474 R5 2.05984 -0.00011 -0.00026 0.00003 -0.00023 2.05961 R6 2.81385 -0.00176 -0.00283 0.00214 -0.00070 2.81315 R7 2.53871 -0.00044 -0.00235 0.00358 0.00123 2.53994 R8 2.78497 -0.00074 -0.00164 0.00133 -0.00032 2.78464 R9 2.54387 -0.00391 -0.00451 0.00047 -0.00404 2.53984 R10 2.54593 -0.00039 0.00060 -0.00248 -0.00187 2.54406 R11 2.05984 -0.00014 -0.00025 -0.00003 -0.00027 2.05957 R12 2.05767 -0.00008 0.00019 -0.00063 -0.00043 2.05724 R13 2.04219 -0.00022 0.00185 -0.00304 -0.00119 2.04100 R14 2.03463 0.00142 -0.00060 0.00539 0.00479 2.03942 R15 2.03252 0.00184 -0.00114 0.00794 0.00680 2.03932 R16 2.04243 -0.00036 0.00249 -0.00386 -0.00137 2.04106 A1 2.10762 -0.00028 -0.00035 -0.00048 -0.00082 2.10680 A2 2.12536 0.00058 0.00007 0.00314 0.00320 2.12856 A3 2.05021 -0.00030 0.00028 -0.00265 -0.00239 2.04782 A4 2.12963 0.00036 -0.00009 0.00227 0.00215 2.13178 A5 2.11904 0.00015 0.00028 0.00048 0.00074 2.11979 A6 2.03450 -0.00051 -0.00021 -0.00270 -0.00293 2.03158 A7 2.04590 -0.00024 0.00030 -0.00186 -0.00154 2.04436 A8 2.09450 0.00052 0.00146 -0.00085 0.00068 2.09517 A9 2.14278 -0.00028 -0.00198 0.00272 0.00082 2.14360 A10 2.04575 0.00003 0.00047 -0.00185 -0.00136 2.04439 A11 2.14243 -0.00030 -0.00137 0.00228 0.00097 2.14340 A12 2.09498 0.00027 0.00081 -0.00048 0.00040 2.09538 A13 2.12933 0.00043 -0.00012 0.00262 0.00247 2.13180 A14 2.03534 -0.00063 -0.00009 -0.00348 -0.00360 2.03174 A15 2.11848 0.00020 0.00015 0.00102 0.00115 2.11963 A16 2.10791 -0.00030 -0.00037 -0.00065 -0.00100 2.10691 A17 2.05009 -0.00028 0.00036 -0.00263 -0.00229 2.04780 A18 2.12517 0.00058 0.00001 0.00331 0.00330 2.12848 A19 2.15358 0.00001 -0.00339 0.00404 0.00063 2.15421 A20 2.17170 -0.00115 0.00421 -0.01590 -0.01169 2.16001 A21 1.95726 0.00119 -0.00067 0.01049 0.00981 1.96707 A22 2.17038 -0.00104 0.00602 -0.01299 -0.01162 2.15876 A23 2.15064 0.00027 -0.00542 0.01380 0.00373 2.15437 A24 1.95782 0.00114 0.00048 0.01290 0.00872 1.96654 D1 0.00225 -0.00006 0.00570 -0.01592 -0.01022 -0.00797 D2 3.13997 0.00019 0.00242 0.00171 0.00414 -3.13908 D3 -3.13656 -0.00026 0.00547 -0.02210 -0.01665 3.12998 D4 0.00116 0.00000 0.00218 -0.00447 -0.00229 -0.00113 D5 -0.00405 -0.00004 0.00099 -0.00309 -0.00210 -0.00615 D6 -3.13995 -0.00026 0.00047 -0.01004 -0.00955 3.13368 D7 3.13487 0.00015 0.00122 0.00284 0.00405 3.13892 D8 -0.00102 -0.00007 0.00070 -0.00411 -0.00341 -0.00443 D9 0.01135 0.00013 -0.00648 0.01980 0.01333 0.02468 D10 -3.12988 0.00020 0.00473 -0.00173 0.00297 -3.12691 D11 -3.12654 -0.00011 -0.00335 0.00297 -0.00035 -3.12689 D12 0.01541 -0.00004 0.00786 -0.01856 -0.01071 0.00470 D13 -0.02247 -0.00010 0.00097 -0.00573 -0.00476 -0.02722 D14 3.11177 0.00022 0.01049 -0.01383 -0.00331 3.10845 D15 3.11875 -0.00017 -0.01049 0.01644 0.00592 3.12467 D16 -0.03020 0.00015 -0.00097 0.00834 0.00736 -0.02284 D17 -0.04096 0.00116 0.03775 -0.04795 -0.01020 -0.05116 D18 -3.14101 -0.00064 0.02317 -0.00398 0.01919 -3.12182 D19 3.10101 0.00123 0.04955 -0.07072 -0.02117 3.07984 D20 0.00096 -0.00057 0.03497 -0.02675 0.00822 0.00918 D21 0.02182 0.00002 0.00547 -0.01233 -0.00687 0.01495 D22 -3.12918 0.00027 0.00155 0.00656 0.00808 -3.12110 D23 -3.11262 -0.00029 -0.00382 -0.00448 -0.00828 -3.12090 D24 0.01956 -0.00003 -0.00774 0.01441 0.00667 0.02623 D25 -0.02352 0.00162 -0.03039 0.11265 0.08209 0.05857 D26 -3.05722 -0.00299 -0.06460 -0.05799 -0.12243 3.10353 D27 3.11051 0.00195 -0.02060 0.10433 0.08356 -3.08911 D28 0.07681 -0.00266 -0.05482 -0.06632 -0.12096 -0.04414 D29 -0.00858 0.00007 -0.00664 0.01732 0.01069 0.00211 D30 3.12706 0.00029 -0.00609 0.02455 0.01848 -3.13764 D31 -3.14032 -0.00020 -0.00253 -0.00243 -0.00498 3.13788 D32 -0.00467 0.00002 -0.00199 0.00480 0.00281 -0.00187 Item Value Threshold Converged? Maximum Force 0.003911 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.101572 0.001800 NO RMS Displacement 0.024046 0.001200 NO Predicted change in Energy=-5.521454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.756143 0.878364 -0.065810 2 6 0 -3.608832 0.609702 0.585316 3 6 0 -2.509586 1.587240 0.672747 4 6 0 -2.728231 2.913747 0.033476 5 6 0 -4.010847 3.121605 -0.661578 6 6 0 -4.961507 2.169622 -0.710507 7 1 0 -1.227220 0.330180 1.833688 8 1 0 -5.562074 0.150063 -0.137587 9 1 0 -3.441539 -0.352286 1.069544 10 6 0 -1.375267 1.268313 1.319398 11 6 0 -1.818075 3.901755 0.076538 12 1 0 -4.150438 4.089770 -1.142208 13 1 0 -5.906569 2.325223 -1.227990 14 1 0 -0.843234 3.798331 0.527734 15 1 0 -1.951587 4.855634 -0.412204 16 1 0 -0.540814 1.942890 1.434891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346280 0.000000 3 C 2.468804 1.473623 0.000000 4 C 2.874903 2.527569 1.488655 0.000000 5 C 2.437732 2.833023 2.527545 1.473570 0.000000 6 C 1.457791 2.437671 2.874800 2.468755 1.346261 7 H 4.044984 2.703449 2.138328 3.488354 4.665510 8 H 1.088623 2.132842 3.469842 3.962055 3.392777 9 H 2.128782 1.089901 2.188092 3.499888 3.922857 10 C 3.674396 2.441609 1.344080 2.488284 3.782226 11 C 4.218223 3.781967 2.488098 1.344024 2.441659 12 H 3.440732 3.922824 3.499873 2.188135 1.089878 13 H 2.183470 3.392741 3.961933 3.469796 2.132793 14 H 4.918269 4.221280 2.772486 2.140093 3.450536 15 H 4.878955 4.665774 3.488679 2.138395 2.703627 16 H 4.599383 3.451362 2.140891 2.773323 4.222047 6 7 8 9 10 6 C 0.000000 7 H 4.878665 0.000000 8 H 2.183469 4.765430 0.000000 9 H 3.440770 2.439853 2.491222 0.000000 10 C 4.218292 1.080049 4.571941 2.637849 0.000000 11 C 3.674356 4.024032 5.304581 4.660317 2.945470 12 H 2.128653 5.615663 4.303867 5.012608 4.660654 13 H 1.088643 5.937203 2.457434 4.303962 5.304615 14 H 4.598490 3.725726 6.001664 4.926700 2.703846 15 H 4.045153 5.103770 5.937460 5.615867 4.024855 16 H 4.919011 1.797506 5.558774 3.716923 1.079215 11 12 13 14 15 11 C 0.000000 12 H 2.638297 0.000000 13 H 4.571983 2.490979 0.000000 14 H 1.079161 3.716348 5.557875 0.000000 15 H 1.080083 2.440164 4.765540 1.797170 0.000000 16 H 2.704379 4.927466 6.002370 2.087355 3.726408 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 1.848139 0.729054 0.006626 2 6 0 0.690616 1.416508 0.010829 3 6 0 -0.620579 0.744199 -0.007429 4 6 0 -0.620442 -0.744428 0.001657 5 6 0 0.690932 -1.416454 -0.007580 6 6 0 1.848249 -0.728678 -0.006510 7 1 0 -1.763026 2.551379 0.029455 8 1 0 2.815195 1.228948 0.009430 9 1 0 0.676385 2.506291 0.018289 10 6 0 -1.750162 1.472517 -0.019503 11 6 0 -1.749873 -1.472628 0.024274 12 1 0 0.677138 -2.506165 -0.020789 13 1 0 2.815393 -1.228343 -0.017000 14 1 0 -2.739419 -1.043856 -0.014992 15 1 0 -1.762527 -2.552287 -0.003234 16 1 0 -2.740430 1.043499 -0.015333 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2131244 2.3566586 1.3596503 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 186.6458410845 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:\Yr 3 TS Comp Lab\Exercise 3\Xylylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000002 -0.000560 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.876426411783E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 -0.000461101 -0.000185208 -0.000182645 2 6 0.000926554 -0.000186971 -0.000579234 3 6 0.000155263 0.000575351 0.000695478 4 6 0.000188575 0.000101634 0.000749012 5 6 0.000536812 0.000206908 0.000142436 6 6 -0.000499150 -0.000176909 -0.000223897 7 1 0.000635821 -0.000750372 -0.002095601 8 1 -0.000213557 0.000065982 0.000163185 9 1 0.000076321 0.000031143 0.000200899 10 6 -0.002445466 0.001740850 0.003735941 11 6 0.002197908 -0.002681821 -0.005987103 12 1 0.000046603 0.000196623 0.000187848 13 1 -0.000131752 -0.000035622 0.000021872 14 1 -0.000605880 0.000677697 0.002465068 15 1 -0.001148590 0.000556878 0.002007353 16 1 0.000741639 -0.000136163 -0.001300613 ------------------------------------------------------------------- Cartesian Forces: Max 0.005987103 RMS 0.001405888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299832 RMS 0.000692693 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -4.87D-05 DEPred=-5.52D-04 R= 8.81D-02 Trust test= 8.81D-02 RLast= 2.16D-01 DXMaxT set to 8.21D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00871 0.01179 0.01590 0.01656 0.02010 Eigenvalues --- 0.02060 0.02084 0.02099 0.02121 0.02121 Eigenvalues --- 0.02131 0.02836 0.04382 0.13623 0.15144 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16394 0.21999 0.22135 0.24451 0.24953 Eigenvalues --- 0.25105 0.31444 0.32476 0.32870 0.33038 Eigenvalues --- 0.33382 0.34282 0.34867 0.34919 0.34997 Eigenvalues --- 0.35007 0.41598 0.43530 0.44745 0.45819 Eigenvalues --- 0.46003 0.70177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.58453358D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.52281 0.47719 Iteration 1 RMS(Cart)= 0.01873689 RMS(Int)= 0.00079089 Iteration 2 RMS(Cart)= 0.00059551 RMS(Int)= 0.00050843 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00050843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54410 0.00069 0.00067 -0.00053 0.00014 2.54424 R2 2.75483 0.00024 0.00110 -0.00161 -0.00052 2.75431 R3 2.05720 0.00010 0.00018 -0.00024 -0.00006 2.05714 R4 2.78474 -0.00014 0.00003 -0.00012 -0.00009 2.78466 R5 2.05961 0.00007 0.00011 -0.00007 0.00004 2.05965 R6 2.81315 -0.00108 0.00034 -0.00139 -0.00106 2.81209 R7 2.53994 -0.00094 -0.00059 0.00119 0.00061 2.54055 R8 2.78464 -0.00011 0.00015 -0.00028 -0.00013 2.78451 R9 2.53984 -0.00081 0.00193 -0.00322 -0.00130 2.53854 R10 2.54406 0.00072 0.00089 -0.00092 -0.00003 2.54404 R11 2.05957 0.00009 0.00013 -0.00009 0.00004 2.05961 R12 2.05724 0.00010 0.00021 -0.00028 -0.00008 2.05716 R13 2.04100 -0.00026 0.00057 -0.00148 -0.00091 2.04008 R14 2.03942 0.00035 -0.00229 0.00475 0.00246 2.04188 R15 2.03932 0.00042 -0.00325 0.00668 0.00343 2.04275 R16 2.04106 -0.00027 0.00065 -0.00173 -0.00107 2.03999 A1 2.10680 -0.00024 0.00039 -0.00096 -0.00057 2.10623 A2 2.12856 0.00019 -0.00153 0.00321 0.00168 2.13025 A3 2.04782 0.00004 0.00114 -0.00226 -0.00112 2.04670 A4 2.13178 0.00003 -0.00102 0.00198 0.00097 2.13275 A5 2.11979 0.00013 -0.00035 0.00103 0.00068 2.12047 A6 2.03158 -0.00016 0.00140 -0.00307 -0.00166 2.02991 A7 2.04436 0.00023 0.00074 -0.00112 -0.00038 2.04398 A8 2.09517 0.00023 -0.00032 0.00089 0.00057 2.09574 A9 2.14360 -0.00045 -0.00039 0.00023 -0.00016 2.14344 A10 2.04439 0.00021 0.00065 -0.00101 -0.00037 2.04402 A11 2.14340 -0.00043 -0.00046 0.00027 -0.00020 2.14320 A12 2.09538 0.00022 -0.00019 0.00072 0.00052 2.09591 A13 2.13180 0.00003 -0.00118 0.00226 0.00109 2.13289 A14 2.03174 -0.00017 0.00172 -0.00375 -0.00201 2.02973 A15 2.11963 0.00015 -0.00055 0.00143 0.00089 2.12052 A16 2.10691 -0.00026 0.00048 -0.00114 -0.00067 2.10625 A17 2.04780 0.00005 0.00109 -0.00219 -0.00109 2.04670 A18 2.12848 0.00021 -0.00158 0.00333 0.00175 2.13023 A19 2.15421 -0.00006 -0.00030 0.00337 0.00103 2.15525 A20 2.16001 -0.00009 0.00558 -0.00876 -0.00521 2.15480 A21 1.96707 0.00031 -0.00468 0.01151 0.00479 1.97187 A22 2.15876 0.00012 0.00554 -0.01134 -0.00436 2.15440 A23 2.15437 -0.00009 -0.00178 0.00351 0.00317 2.15754 A24 1.96654 0.00028 -0.00416 0.00743 0.00471 1.97124 D1 -0.00797 0.00020 0.00488 -0.00567 -0.00079 -0.00876 D2 -3.13908 -0.00008 -0.00197 0.00200 0.00002 -3.13906 D3 3.12998 0.00031 0.00794 -0.00949 -0.00154 3.12844 D4 -0.00113 0.00003 0.00109 -0.00182 -0.00073 -0.00186 D5 -0.00615 0.00004 0.00100 -0.00106 -0.00005 -0.00620 D6 3.13368 0.00007 0.00456 -0.00728 -0.00273 3.13095 D7 3.13892 -0.00006 -0.00193 0.00258 0.00066 3.13958 D8 -0.00443 -0.00003 0.00163 -0.00364 -0.00202 -0.00645 D9 0.02468 -0.00039 -0.00636 0.00440 -0.00196 0.02272 D10 -3.12691 0.00006 -0.00142 0.00413 0.00271 -3.12419 D11 -3.12689 -0.00011 0.00017 -0.00288 -0.00272 -3.12961 D12 0.00470 0.00033 0.00511 -0.00315 0.00196 0.00666 D13 -0.02722 0.00033 0.00227 0.00304 0.00531 -0.02192 D14 3.10845 0.00012 0.00158 -0.00170 -0.00012 3.10834 D15 3.12467 -0.00013 -0.00282 0.00331 0.00049 3.12515 D16 -0.02284 -0.00034 -0.00351 -0.00143 -0.00494 -0.02778 D17 -0.05116 0.00171 0.00487 0.06028 0.06510 0.01394 D18 -3.12182 -0.00146 -0.00916 -0.05484 -0.06396 3.09741 D19 3.07984 0.00218 0.01010 0.05999 0.07005 -3.13329 D20 0.00918 -0.00098 -0.00392 -0.05513 -0.05900 -0.04982 D21 0.01495 -0.00012 0.00328 -0.00967 -0.00639 0.00855 D22 -3.12110 -0.00025 -0.00385 0.00185 -0.00201 -3.12311 D23 -3.12090 0.00009 0.00395 -0.00507 -0.00112 -3.12202 D24 0.02623 -0.00004 -0.00318 0.00645 0.00327 0.02950 D25 0.05857 -0.00208 -0.03917 -0.00247 -0.04164 0.01693 D26 3.10353 0.00211 0.05842 -0.00759 0.05083 -3.12882 D27 -3.08911 -0.00230 -0.03988 -0.00735 -0.04723 -3.13633 D28 -0.04414 0.00189 0.05772 -0.01247 0.04525 0.00111 D29 0.00211 -0.00007 -0.00510 0.00890 0.00380 0.00590 D30 -3.13764 -0.00010 -0.00882 0.01542 0.00660 -3.13104 D31 3.13788 0.00006 0.00238 -0.00321 -0.00083 3.13705 D32 -0.00187 0.00003 -0.00134 0.00332 0.00198 0.00011 Item Value Threshold Converged? Maximum Force 0.002300 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.073368 0.001800 NO RMS Displacement 0.018774 0.001200 NO Predicted change in Energy=-4.104626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.759005 0.880556 -0.060898 2 6 0 -3.614779 0.615909 0.597415 3 6 0 -2.513953 1.591832 0.682205 4 6 0 -2.726298 2.912064 0.029269 5 6 0 -4.007374 3.117541 -0.669177 6 6 0 -4.959572 2.167012 -0.716005 7 1 0 -1.212986 0.318566 1.805017 8 1 0 -5.565937 0.153368 -0.132253 9 1 0 -3.449808 -0.342275 1.089957 10 6 0 -1.381541 1.275211 1.333975 11 6 0 -1.814910 3.898163 0.068435 12 1 0 -4.141560 4.082508 -1.157754 13 1 0 -5.901238 2.317948 -1.240922 14 1 0 -0.857063 3.804781 0.560695 15 1 0 -1.959734 4.864439 -0.390577 16 1 0 -0.526206 1.932528 1.396066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346354 0.000000 3 C 2.469488 1.473578 0.000000 4 C 2.875247 2.526759 1.488095 0.000000 5 C 2.437017 2.831351 2.526722 1.473500 0.000000 6 C 1.457518 2.437101 2.875216 2.469422 1.346246 7 H 4.046199 2.704686 2.138792 3.488499 4.665244 8 H 1.088593 2.133865 3.470897 3.962327 3.391714 9 H 2.129268 1.089922 2.186975 3.498464 3.921194 10 C 3.675417 2.442243 1.344400 2.487954 3.781772 11 C 4.217864 3.780548 2.486873 1.343338 2.441381 12 H 3.440469 3.921151 3.498288 2.186762 1.089897 13 H 2.182487 3.391802 3.962242 3.470822 2.133767 14 H 4.915549 4.216070 2.767163 2.138551 3.450992 15 H 4.880156 4.665330 3.488262 2.139079 2.705938 16 H 4.598475 3.451175 2.139348 2.769121 4.217584 6 7 8 9 10 6 C 0.000000 7 H 4.879468 0.000000 8 H 2.182477 4.767441 0.000000 9 H 3.440554 2.439548 2.493484 0.000000 10 C 4.219008 1.079565 4.573568 2.636956 0.000000 11 C 3.674388 4.023872 5.304147 4.658081 2.944364 12 H 2.129181 5.614429 4.303329 5.010932 4.659113 13 H 1.088603 5.937591 2.454991 4.303406 5.305192 14 H 4.598133 3.718697 5.998874 4.919402 2.696620 15 H 4.047350 5.103256 5.938486 5.614461 4.023797 16 H 4.916356 1.801049 5.558782 3.716972 1.080518 11 12 13 14 15 11 C 0.000000 12 H 2.636441 0.000000 13 H 4.572699 2.493403 0.000000 14 H 1.080977 3.717273 5.558795 0.000000 15 H 1.079516 2.441381 4.768979 1.801021 0.000000 16 H 2.699460 4.920894 5.999436 2.076690 3.720645 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 1.848249 0.729670 0.008338 2 6 0 0.689926 1.415877 0.017144 3 6 0 -0.621179 0.743515 -0.001917 4 6 0 -0.620260 -0.744579 -0.001626 5 6 0 0.691687 -1.415333 -0.011049 6 6 0 1.849091 -0.727734 -0.009874 7 1 0 -1.764867 2.550744 -0.020206 8 1 0 2.815579 1.228973 0.010331 9 1 0 0.673780 2.505622 0.028415 10 6 0 -1.751509 1.471289 -0.012403 11 6 0 -1.748824 -1.472900 0.019545 12 1 0 0.676726 -2.504983 -0.028784 13 1 0 2.816958 -1.225740 -0.026585 14 1 0 -2.738448 -1.037991 0.022618 15 1 0 -1.763452 -2.552250 0.031523 16 1 0 -2.739352 1.036796 -0.066257 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2161858 2.3558659 1.3599678 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 186.6607287200 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:\Yr 3 TS Comp Lab\Exercise 3\Xylylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000224 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873916051798E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-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 -0.000258597 -0.000334718 -0.000094946 2 6 0.000687652 -0.000219750 0.000021791 3 6 0.000101692 0.000312994 0.001348642 4 6 -0.000678272 -0.000072528 0.000852852 5 6 0.000790010 0.000173768 -0.000765231 6 6 -0.000388067 -0.000057020 -0.000341465 7 1 -0.000545642 0.000541494 0.000846054 8 1 -0.000107131 -0.000053713 0.000247916 9 1 -0.000065754 -0.000011436 0.000207374 10 6 0.000919320 -0.000814584 -0.004201762 11 6 0.001041959 -0.000382177 0.000009885 12 1 -0.000140924 0.000208926 0.000181490 13 1 -0.000167864 0.000209722 0.000154637 14 1 -0.000366074 0.000346182 0.000034129 15 1 -0.000117907 -0.000260572 -0.000075627 16 1 -0.000704400 0.000413411 0.001574261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004201762 RMS 0.000801633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001488010 RMS 0.000393763 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.51D-04 DEPred=-4.10D-04 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.3815D+00 4.8066D-01 Trust test= 6.12D-01 RLast= 1.60D-01 DXMaxT set to 8.21D-01 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00886 0.01590 0.01657 0.01753 0.02011 Eigenvalues --- 0.02066 0.02090 0.02118 0.02120 0.02121 Eigenvalues --- 0.02230 0.04344 0.04427 0.13346 0.15175 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16312 0.21999 0.22117 0.24453 0.24952 Eigenvalues --- 0.25081 0.31009 0.32489 0.32858 0.33088 Eigenvalues --- 0.33671 0.34293 0.34873 0.34921 0.34997 Eigenvalues --- 0.35016 0.41601 0.43704 0.44725 0.45822 Eigenvalues --- 0.46107 0.70399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.27159803D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53027 0.24590 0.22383 Iteration 1 RMS(Cart)= 0.00878919 RMS(Int)= 0.00023410 Iteration 2 RMS(Cart)= 0.00018127 RMS(Int)= 0.00014989 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54424 0.00050 0.00025 0.00097 0.00122 2.54546 R2 2.75431 0.00066 0.00076 0.00002 0.00078 2.75509 R3 2.05714 0.00010 0.00011 0.00018 0.00030 2.05744 R4 2.78466 -0.00010 0.00005 -0.00057 -0.00052 2.78414 R5 2.05965 0.00009 0.00003 0.00007 0.00011 2.05976 R6 2.81209 -0.00053 0.00065 -0.00201 -0.00135 2.81074 R7 2.54055 -0.00118 -0.00056 -0.00108 -0.00163 2.53891 R8 2.78451 0.00005 0.00013 -0.00056 -0.00042 2.78409 R9 2.53854 0.00016 0.00151 -0.00094 0.00057 2.53911 R10 2.54404 0.00062 0.00043 0.00101 0.00144 2.54548 R11 2.05961 0.00012 0.00004 0.00011 0.00015 2.05976 R12 2.05716 0.00010 0.00013 0.00016 0.00030 2.05746 R13 2.04008 -0.00020 0.00070 -0.00012 0.00058 2.04066 R14 2.04188 -0.00022 -0.00223 0.00068 -0.00155 2.04034 R15 2.04275 -0.00034 -0.00313 0.00074 -0.00239 2.04036 R16 2.03999 -0.00019 0.00081 -0.00007 0.00074 2.04073 A1 2.10623 -0.00011 0.00045 -0.00038 0.00006 2.10630 A2 2.13025 -0.00006 -0.00151 0.00035 -0.00116 2.12909 A3 2.04670 0.00017 0.00106 0.00004 0.00110 2.04780 A4 2.13275 -0.00012 -0.00094 0.00011 -0.00084 2.13192 A5 2.12047 0.00006 -0.00049 0.00040 -0.00009 2.12038 A6 2.02991 0.00006 0.00144 -0.00045 0.00098 2.03089 A7 2.04398 0.00030 0.00052 0.00035 0.00087 2.04486 A8 2.09574 0.00005 -0.00042 0.00091 0.00049 2.09623 A9 2.14344 -0.00035 -0.00011 -0.00123 -0.00135 2.14210 A10 2.04402 0.00021 0.00048 0.00035 0.00082 2.04484 A11 2.14320 -0.00029 -0.00012 -0.00098 -0.00111 2.14209 A12 2.09591 0.00008 -0.00034 0.00069 0.00034 2.09625 A13 2.13289 -0.00015 -0.00107 0.00009 -0.00099 2.13191 A14 2.02973 0.00009 0.00175 -0.00050 0.00124 2.03097 A15 2.12052 0.00007 -0.00068 0.00047 -0.00021 2.12031 A16 2.10625 -0.00013 0.00054 -0.00045 0.00008 2.10633 A17 2.04670 0.00017 0.00103 0.00007 0.00110 2.04780 A18 2.13023 -0.00004 -0.00156 0.00039 -0.00117 2.12906 A19 2.15525 -0.00023 -0.00063 -0.00123 -0.00145 2.15380 A20 2.15480 0.00040 0.00507 0.00028 0.00575 2.16055 A21 1.97187 -0.00006 -0.00445 0.00101 -0.00303 1.96884 A22 2.15440 0.00046 0.00465 0.00086 0.00613 2.16053 A23 2.15754 -0.00044 -0.00232 -0.00197 -0.00368 2.15385 A24 1.97124 -0.00002 -0.00416 0.00111 -0.00244 1.96881 D1 -0.00876 0.00016 0.00266 0.00552 0.00818 -0.00058 D2 -3.13906 -0.00009 -0.00093 -0.00077 -0.00170 -3.14077 D3 3.12844 0.00027 0.00445 0.00724 0.01169 3.14013 D4 -0.00186 0.00003 0.00086 0.00096 0.00181 -0.00005 D5 -0.00620 -0.00002 0.00049 -0.00035 0.00014 -0.00606 D6 3.13095 0.00013 0.00342 0.00129 0.00470 3.13566 D7 3.13958 -0.00013 -0.00121 -0.00200 -0.00321 3.13637 D8 -0.00645 0.00002 0.00171 -0.00036 0.00135 -0.00510 D9 0.02272 -0.00009 -0.00206 -0.00517 -0.00723 0.01549 D10 -3.12419 -0.00009 -0.00194 0.00136 -0.00057 -3.12477 D11 -3.12961 0.00015 0.00135 0.00082 0.00217 -3.12744 D12 0.00666 0.00015 0.00148 0.00735 0.00882 0.01549 D13 -0.02192 -0.00011 -0.00143 0.00001 -0.00142 -0.02334 D14 3.10834 0.00008 0.00080 0.00630 0.00710 3.11543 D15 3.12515 -0.00011 -0.00155 -0.00672 -0.00827 3.11688 D16 -0.02778 0.00008 0.00067 -0.00043 0.00024 -0.02754 D17 0.01394 -0.00096 -0.02830 0.01406 -0.01423 -0.00030 D18 3.09741 0.00149 0.02575 0.01564 0.04138 3.13879 D19 -3.13329 -0.00096 -0.02817 0.02098 -0.00718 -3.14047 D20 -0.04982 0.00149 0.02588 0.02256 0.04843 -0.00139 D21 0.00855 0.00024 0.00454 0.00497 0.00951 0.01807 D22 -3.12311 -0.00009 -0.00087 -0.00167 -0.00253 -3.12563 D23 -3.12202 0.00006 0.00238 -0.00114 0.00124 -3.12078 D24 0.02950 -0.00027 -0.00303 -0.00777 -0.01080 0.01870 D25 0.01693 -0.00035 0.00119 -0.01447 -0.01328 0.00364 D26 -3.12882 -0.00019 0.00353 -0.01382 -0.01029 -3.13911 D27 -3.13633 -0.00015 0.00348 -0.00800 -0.00452 -3.14085 D28 0.00111 0.00001 0.00582 -0.00734 -0.00153 -0.00042 D29 0.00590 -0.00018 -0.00418 -0.00498 -0.00915 -0.00325 D30 -3.13104 -0.00034 -0.00724 -0.00670 -0.01394 3.13821 D31 3.13705 0.00016 0.00150 0.00199 0.00350 3.14056 D32 0.00011 0.00000 -0.00156 0.00028 -0.00128 -0.00117 Item Value Threshold Converged? Maximum Force 0.001488 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.051644 0.001800 NO RMS Displacement 0.008790 0.001200 NO Predicted change in Energy=-9.961176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.758957 0.879895 -0.061680 2 6 0 -3.611588 0.612453 0.591331 3 6 0 -2.513329 1.590558 0.679413 4 6 0 -2.726543 2.911259 0.029349 5 6 0 -4.005482 3.116725 -0.672535 6 6 0 -4.960248 2.167500 -0.715221 7 1 0 -1.211858 0.317859 1.799721 8 1 0 -5.568364 0.154592 -0.126259 9 1 0 -3.446870 -0.345873 1.083806 10 6 0 -1.378560 1.273344 1.324983 11 6 0 -1.812337 3.895245 0.066266 12 1 0 -4.141764 4.083420 -1.157281 13 1 0 -5.905736 2.323335 -1.232101 14 1 0 -0.857077 3.809066 0.562073 15 1 0 -1.956601 4.858658 -0.399809 16 1 0 -0.536649 1.942115 1.423395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346998 0.000000 3 C 2.469232 1.473303 0.000000 4 C 2.874966 2.526586 1.487378 0.000000 5 C 2.438089 2.832647 2.526553 1.473276 0.000000 6 C 1.457930 2.438059 2.874940 2.469210 1.347008 7 H 4.045073 2.702906 2.137448 3.486290 4.663694 8 H 1.088749 2.133903 3.470497 3.962243 3.393413 9 H 2.129840 1.089978 2.187418 3.498522 3.922546 10 C 3.674877 2.441606 1.343535 2.485657 3.780060 11 C 4.217970 3.780175 2.485743 1.343639 2.441680 12 H 3.441488 3.922543 3.498515 2.187442 1.089977 13 H 2.183691 3.393396 3.962231 3.470472 2.133904 14 H 4.918716 4.219777 2.771049 2.141204 3.451962 15 H 4.878328 4.663861 3.486422 2.137604 2.703076 16 H 4.600178 3.451895 2.141113 2.770964 4.219648 6 7 8 9 10 6 C 0.000000 7 H 4.878169 0.000000 8 H 2.183685 4.766047 0.000000 9 H 3.441490 2.438924 2.493083 0.000000 10 C 4.217871 1.079870 4.572983 2.637790 0.000000 11 C 3.674938 4.020341 5.304459 4.657700 2.940561 12 H 2.129809 5.613169 4.305100 5.012384 4.657624 13 H 1.088759 5.936866 2.457672 4.305127 5.304383 14 H 4.600242 3.721044 6.002100 4.923692 2.698862 15 H 4.045209 5.100141 5.936994 5.613302 4.020387 16 H 4.918608 1.798815 5.560109 3.717471 1.079700 11 12 13 14 15 11 C 0.000000 12 H 2.637936 0.000000 13 H 4.573026 2.493009 0.000000 14 H 1.079710 3.717609 5.560163 0.000000 15 H 1.079908 2.439199 4.766156 1.798837 0.000000 16 H 2.698870 4.923609 6.002006 2.080879 3.721097 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 1.848949 0.728806 0.009273 2 6 0 0.690572 1.416232 0.012792 3 6 0 -0.620215 0.743729 -0.001380 4 6 0 -0.620308 -0.743648 0.000501 5 6 0 0.690371 -1.416287 -0.014218 6 6 0 1.848843 -0.729018 -0.008243 7 1 0 -1.762814 2.550059 -0.019340 8 1 0 2.816196 1.228530 0.018426 9 1 0 0.675309 2.506034 0.025057 10 6 0 -1.750257 1.470265 -0.016804 11 6 0 -1.750503 -1.470089 0.018035 12 1 0 0.675051 -2.506066 -0.028243 13 1 0 2.816031 -1.228901 -0.016031 14 1 0 -2.740736 -1.039861 0.028780 15 1 0 -1.763240 -2.549916 0.021823 16 1 0 -2.740509 1.040181 -0.030216 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180452 2.3556679 1.3602043 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 186.6642300828 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:\Yr 3 TS Comp Lab\Exercise 3\Xylylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000000 0.000305 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872923822376E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219439 -0.000204737 0.000172777 2 6 -0.000275035 0.000049167 -0.000153669 3 6 0.000110699 0.000014192 0.000034204 4 6 0.000173373 0.000164230 0.000063848 5 6 -0.000294348 -0.000179110 0.000071126 6 6 0.000133190 0.000315365 -0.000080305 7 1 -0.000150670 0.000116965 -0.000040650 8 1 0.000008060 0.000035509 0.000010566 9 1 0.000016148 -0.000001902 0.000009235 10 6 0.000149473 -0.000380525 0.000060656 11 6 -0.000036856 0.000224698 -0.000288328 12 1 0.000015722 0.000019006 0.000013126 13 1 0.000043176 -0.000033494 -0.000015834 14 1 -0.000011342 -0.000132602 0.000184237 15 1 -0.000078074 -0.000198185 0.000012939 16 1 -0.000022956 0.000191423 -0.000053930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380525 RMS 0.000146534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256012 RMS 0.000076758 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -9.92D-05 DEPred=-9.96D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 1.3815D+00 2.2766D-01 Trust test= 9.96D-01 RLast= 7.59D-02 DXMaxT set to 8.21D-01 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00911 0.01590 0.01657 0.01716 0.02010 Eigenvalues --- 0.02068 0.02089 0.02113 0.02121 0.02123 Eigenvalues --- 0.02269 0.04260 0.04422 0.13613 0.15157 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16210 0.21999 0.22143 0.24454 0.24954 Eigenvalues --- 0.25134 0.31117 0.32560 0.32864 0.33156 Eigenvalues --- 0.33712 0.34394 0.34873 0.34930 0.34997 Eigenvalues --- 0.35044 0.41604 0.43589 0.44733 0.45823 Eigenvalues --- 0.46567 0.70182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-9.74714640D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99054 0.00321 0.00434 0.00191 Iteration 1 RMS(Cart)= 0.00161252 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54546 -0.00025 -0.00001 -0.00050 -0.00051 2.54494 R2 2.75509 0.00013 0.00000 0.00032 0.00032 2.75541 R3 2.05744 -0.00003 0.00000 -0.00008 -0.00008 2.05736 R4 2.78414 0.00004 0.00001 0.00014 0.00014 2.78428 R5 2.05976 0.00001 0.00000 0.00003 0.00003 2.05979 R6 2.81074 0.00005 0.00002 0.00012 0.00015 2.81088 R7 2.53891 -0.00002 0.00001 0.00005 0.00006 2.53897 R8 2.78409 0.00005 0.00001 0.00015 0.00016 2.78425 R9 2.53911 -0.00017 0.00001 -0.00037 -0.00036 2.53875 R10 2.54548 -0.00026 -0.00001 -0.00052 -0.00053 2.54495 R11 2.05976 0.00001 0.00000 0.00004 0.00004 2.05979 R12 2.05746 -0.00003 0.00000 -0.00009 -0.00009 2.05737 R13 2.04066 -0.00014 0.00000 -0.00045 -0.00045 2.04021 R14 2.04034 0.00010 -0.00001 0.00033 0.00032 2.04065 R15 2.04036 0.00009 -0.00001 0.00030 0.00029 2.04065 R16 2.04073 -0.00017 0.00000 -0.00055 -0.00054 2.04019 A1 2.10630 0.00001 0.00000 -0.00001 0.00000 2.10629 A2 2.12909 0.00001 -0.00001 0.00012 0.00011 2.12920 A3 2.04780 -0.00002 0.00000 -0.00011 -0.00011 2.04769 A4 2.13192 0.00003 0.00000 0.00014 0.00013 2.13205 A5 2.12038 0.00000 0.00000 0.00008 0.00008 2.12045 A6 2.03089 -0.00003 0.00001 -0.00022 -0.00021 2.03068 A7 2.04486 -0.00004 0.00000 -0.00013 -0.00014 2.04472 A8 2.09623 0.00000 -0.00001 0.00000 -0.00001 2.09623 A9 2.14210 0.00005 0.00001 0.00013 0.00014 2.14224 A10 2.04484 -0.00003 0.00000 -0.00009 -0.00009 2.04475 A11 2.14209 0.00004 0.00001 0.00011 0.00012 2.14221 A12 2.09625 -0.00001 -0.00001 -0.00002 -0.00003 2.09622 A13 2.13191 0.00003 0.00000 0.00013 0.00013 2.13204 A14 2.03097 -0.00004 0.00001 -0.00026 -0.00026 2.03071 A15 2.12031 0.00001 -0.00001 0.00013 0.00013 2.12044 A16 2.10633 0.00001 0.00001 -0.00004 -0.00003 2.10630 A17 2.04780 -0.00002 0.00000 -0.00010 -0.00010 2.04770 A18 2.12906 0.00001 -0.00001 0.00014 0.00013 2.12919 A19 2.15380 -0.00004 0.00001 -0.00022 -0.00021 2.15359 A20 2.16055 -0.00016 0.00000 -0.00096 -0.00095 2.15959 A21 1.96884 0.00019 -0.00002 0.00118 0.00116 1.97000 A22 2.16053 -0.00016 -0.00001 -0.00093 -0.00093 2.15960 A23 2.15385 -0.00005 0.00001 -0.00029 -0.00028 2.15358 A24 1.96881 0.00020 -0.00002 0.00122 0.00120 1.97001 D1 -0.00058 -0.00001 -0.00005 -0.00004 -0.00009 -0.00068 D2 -3.14077 0.00000 0.00001 -0.00004 -0.00003 -3.14080 D3 3.14013 0.00000 -0.00007 0.00026 0.00019 3.14033 D4 -0.00005 0.00000 -0.00001 0.00026 0.00026 0.00020 D5 -0.00606 -0.00001 0.00000 -0.00054 -0.00054 -0.00660 D6 3.13566 -0.00002 -0.00001 -0.00065 -0.00066 3.13500 D7 3.13637 -0.00001 0.00002 -0.00083 -0.00081 3.13556 D8 -0.00510 -0.00002 0.00001 -0.00094 -0.00093 -0.00603 D9 0.01549 0.00001 0.00006 0.00023 0.00028 0.01577 D10 -3.12477 0.00001 -0.00002 0.00064 0.00062 -3.12415 D11 -3.12744 0.00000 0.00000 0.00022 0.00022 -3.12722 D12 0.01549 0.00000 -0.00008 0.00063 0.00056 0.01605 D13 -0.02334 0.00000 -0.00001 0.00012 0.00011 -0.02323 D14 3.11543 0.00001 -0.00006 0.00070 0.00064 3.11607 D15 3.11688 0.00000 0.00006 -0.00030 -0.00024 3.11664 D16 -0.02754 0.00001 0.00001 0.00028 0.00029 -0.02724 D17 -0.00030 -0.00006 -0.00025 -0.00367 -0.00392 -0.00422 D18 3.13879 0.00003 -0.00003 -0.00207 -0.00210 3.13669 D19 -3.14047 -0.00005 -0.00033 -0.00324 -0.00357 3.13915 D20 -0.00139 0.00003 -0.00011 -0.00164 -0.00174 -0.00313 D21 0.01807 -0.00002 -0.00004 -0.00069 -0.00073 0.01734 D22 -3.12563 0.00000 0.00002 -0.00016 -0.00013 -3.12577 D23 -3.12078 -0.00002 0.00001 -0.00126 -0.00125 -3.12203 D24 0.01870 0.00000 0.00007 -0.00072 -0.00065 0.01805 D25 0.00364 -0.00010 0.00023 -0.00654 -0.00631 -0.00267 D26 -3.13911 -0.00002 0.00001 -0.00433 -0.00431 3.13976 D27 -3.14085 -0.00010 0.00018 -0.00594 -0.00577 3.13657 D28 -0.00042 -0.00002 -0.00004 -0.00373 -0.00376 -0.00419 D29 -0.00325 0.00003 0.00004 0.00091 0.00095 -0.00230 D30 3.13821 0.00003 0.00006 0.00102 0.00108 3.13929 D31 3.14056 0.00000 -0.00002 0.00035 0.00033 3.14089 D32 -0.00117 0.00001 -0.00001 0.00046 0.00046 -0.00071 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.007643 0.001800 NO RMS Displacement 0.001613 0.001200 NO Predicted change in Energy=-1.654323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.758688 0.879862 -0.061725 2 6 0 -3.611523 0.612468 0.591105 3 6 0 -2.513137 1.590530 0.679345 4 6 0 -2.726577 2.911474 0.029674 5 6 0 -4.005845 3.117004 -0.671768 6 6 0 -4.960111 2.167705 -0.715135 7 1 0 -1.212863 0.318506 1.801253 8 1 0 -5.568173 0.154704 -0.126252 9 1 0 -3.446653 -0.345901 1.083484 10 6 0 -1.378107 1.272876 1.324305 11 6 0 -1.812351 3.895206 0.065979 12 1 0 -4.142179 4.083945 -1.156052 13 1 0 -5.905349 2.323205 -1.232469 14 1 0 -0.859100 3.809865 0.566117 15 1 0 -1.955524 4.857006 -0.403085 16 1 0 -0.535784 1.941696 1.420671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346727 0.000000 3 C 2.469156 1.473379 0.000000 4 C 2.874938 2.526611 1.487455 0.000000 5 C 2.437977 2.832498 2.526620 1.473360 0.000000 6 C 1.458099 2.437973 2.874958 2.469130 1.346727 7 H 4.044587 2.702674 2.137156 3.486159 4.663494 8 H 1.088707 2.133688 3.470422 3.962165 3.393181 9 H 2.129656 1.089996 2.187361 3.498502 3.922413 10 C 3.674760 2.441694 1.343566 2.485849 3.780228 11 C 4.217761 3.780099 2.485729 1.343450 2.441574 12 H 3.441480 3.922411 3.498511 2.187364 1.089996 13 H 2.183738 3.393182 3.962190 3.470397 2.133687 14 H 4.917914 4.218982 2.770218 2.140642 3.451727 15 H 4.877696 4.663352 3.486036 2.137030 2.702519 16 H 4.599772 3.451840 2.140749 2.770364 4.219120 6 7 8 9 10 6 C 0.000000 7 H 4.877870 0.000000 8 H 2.183734 4.765588 0.000000 9 H 3.441482 2.438535 2.492972 0.000000 10 C 4.217912 1.079633 4.572863 2.637673 0.000000 11 C 3.674614 4.020366 5.304197 4.657601 2.940844 12 H 2.129647 5.612938 4.304983 5.012267 4.657722 13 H 1.088711 5.936474 2.457600 4.304992 5.304357 14 H 4.599629 3.720255 6.001245 4.922753 2.698246 15 H 4.044410 5.099866 5.936287 5.612806 4.020357 16 H 4.918070 1.799451 5.559788 3.717520 1.079868 11 12 13 14 15 11 C 0.000000 12 H 2.637628 0.000000 13 H 4.572723 2.492953 0.000000 14 H 1.079864 3.717471 5.559649 0.000000 15 H 1.079620 2.438450 4.765411 1.799445 0.000000 16 H 2.698335 4.922887 6.001411 2.079628 3.720320 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 1.848671 0.729152 0.009101 2 6 0 0.690411 1.416243 0.012781 3 6 0 -0.620420 0.743661 -0.001314 4 6 0 -0.620263 -0.743792 0.000829 5 6 0 0.690668 -1.416131 -0.013591 6 6 0 1.848804 -0.728842 -0.008409 7 1 0 -1.762902 2.549743 -0.016806 8 1 0 2.815852 1.228910 0.018375 9 1 0 0.674881 2.506059 0.025071 10 6 0 -1.750501 1.470182 -0.017294 11 6 0 -1.750101 -1.470454 0.017728 12 1 0 0.675354 -2.505934 -0.027296 13 1 0 2.816080 -1.228436 -0.016968 14 1 0 -2.740130 -1.039519 0.033396 15 1 0 -1.762280 -2.550005 0.017805 16 1 0 -2.740460 1.039063 -0.032566 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179548 2.3559371 1.3602780 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 186.6690139806 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:\Yr 3 TS Comp Lab\Exercise 3\Xylylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000079 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872911229476E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-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 -0.000037196 -0.000068264 0.000000295 2 6 -0.000001802 0.000015256 0.000050260 3 6 0.000040088 0.000030260 0.000059707 4 6 0.000002456 -0.000105675 -0.000015242 5 6 0.000005763 -0.000005836 -0.000036266 6 6 -0.000058841 0.000032862 -0.000044133 7 1 -0.000037386 0.000007920 -0.000077982 8 1 -0.000010382 0.000014546 -0.000007897 9 1 0.000014209 -0.000009116 0.000014146 10 6 0.000046241 -0.000131011 0.000061033 11 6 0.000092659 0.000245589 -0.000044726 12 1 0.000004823 0.000026012 0.000013220 13 1 0.000001168 -0.000022979 -0.000002849 14 1 0.000031704 -0.000095137 0.000000389 15 1 -0.000053474 -0.000029273 0.000032456 16 1 -0.000040030 0.000094845 -0.000002410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245589 RMS 0.000058336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136652 RMS 0.000034860 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.26D-06 DEPred=-1.65D-06 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 1.3815D+00 3.7543D-02 Trust test= 7.61D-01 RLast= 1.25D-02 DXMaxT set to 8.21D-01 ITU= 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.01458 0.01592 0.01664 0.01711 0.02006 Eigenvalues --- 0.02020 0.02101 0.02111 0.02121 0.02130 Eigenvalues --- 0.02283 0.04282 0.04414 0.10622 0.15127 Eigenvalues --- 0.15789 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16009 0.21985 0.22000 0.24459 0.24954 Eigenvalues --- 0.25140 0.30820 0.32143 0.32869 0.32968 Eigenvalues --- 0.34019 0.34397 0.34881 0.34933 0.34992 Eigenvalues --- 0.35115 0.41606 0.43336 0.44740 0.45821 Eigenvalues --- 0.47879 0.71049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.67812577D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81485 0.22290 -0.01719 -0.00949 -0.01107 Iteration 1 RMS(Cart)= 0.00098142 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54494 0.00006 0.00013 -0.00018 -0.00005 2.54490 R2 2.75541 0.00005 -0.00007 0.00026 0.00019 2.75560 R3 2.05736 0.00000 0.00002 -0.00005 -0.00003 2.05733 R4 2.78428 0.00003 -0.00005 0.00012 0.00007 2.78436 R5 2.05979 0.00002 0.00000 0.00006 0.00005 2.05984 R6 2.81088 0.00003 -0.00011 0.00015 0.00005 2.81093 R7 2.53897 -0.00003 -0.00005 -0.00003 -0.00007 2.53890 R8 2.78425 0.00005 -0.00005 0.00017 0.00012 2.78437 R9 2.53875 0.00014 0.00002 0.00017 0.00019 2.53894 R10 2.54495 0.00006 0.00013 -0.00018 -0.00005 2.54489 R11 2.05979 0.00002 0.00000 0.00006 0.00005 2.05985 R12 2.05737 0.00000 0.00002 -0.00006 -0.00004 2.05732 R13 2.04021 -0.00005 0.00007 -0.00038 -0.00031 2.03991 R14 2.04065 0.00003 -0.00001 0.00023 0.00022 2.04087 R15 2.04065 0.00004 0.00000 0.00025 0.00025 2.04090 R16 2.04019 -0.00003 0.00009 -0.00041 -0.00032 2.03987 A1 2.10629 -0.00001 -0.00002 -0.00003 -0.00004 2.10625 A2 2.12920 0.00003 0.00001 0.00015 0.00016 2.12936 A3 2.04769 -0.00001 0.00001 -0.00013 -0.00012 2.04758 A4 2.13205 0.00001 -0.00001 0.00010 0.00009 2.13214 A5 2.12045 0.00001 0.00000 0.00007 0.00007 2.12052 A6 2.03068 -0.00002 0.00001 -0.00017 -0.00016 2.03052 A7 2.04472 0.00001 0.00003 -0.00006 -0.00003 2.04469 A8 2.09623 -0.00001 0.00004 -0.00008 -0.00004 2.09618 A9 2.14224 0.00000 -0.00007 0.00014 0.00007 2.14231 A10 2.04475 -0.00001 0.00003 -0.00008 -0.00006 2.04469 A11 2.14221 0.00001 -0.00006 0.00014 0.00009 2.14230 A12 2.09622 0.00000 0.00003 -0.00006 -0.00003 2.09619 A13 2.13204 0.00001 -0.00001 0.00011 0.00010 2.13214 A14 2.03071 -0.00002 0.00001 -0.00021 -0.00019 2.03052 A15 2.12044 0.00001 0.00000 0.00010 0.00010 2.12053 A16 2.10630 -0.00001 -0.00002 -0.00004 -0.00006 2.10624 A17 2.04770 -0.00001 0.00001 -0.00013 -0.00012 2.04758 A18 2.12919 0.00003 0.00000 0.00017 0.00017 2.12936 A19 2.15359 -0.00001 0.00001 -0.00011 -0.00011 2.15348 A20 2.15959 -0.00008 0.00016 -0.00101 -0.00086 2.15873 A21 1.97000 0.00010 -0.00012 0.00111 0.00098 1.97097 A22 2.15960 -0.00008 0.00018 -0.00102 -0.00087 2.15873 A23 2.15358 -0.00001 0.00002 -0.00007 -0.00007 2.15350 A24 1.97001 0.00009 -0.00012 0.00109 0.00094 1.97095 D1 -0.00068 -0.00001 0.00020 -0.00053 -0.00033 -0.00101 D2 -3.14080 0.00000 -0.00001 -0.00002 -0.00004 -3.14084 D3 3.14033 0.00000 0.00019 -0.00035 -0.00016 3.14017 D4 0.00020 0.00000 -0.00002 0.00016 0.00014 0.00034 D5 -0.00660 0.00000 0.00008 -0.00035 -0.00027 -0.00686 D6 3.13500 0.00000 0.00014 -0.00043 -0.00029 3.13471 D7 3.13556 0.00000 0.00009 -0.00052 -0.00044 3.13512 D8 -0.00603 0.00000 0.00014 -0.00061 -0.00046 -0.00649 D9 0.01577 0.00001 -0.00022 0.00066 0.00044 0.01622 D10 -3.12415 0.00001 -0.00005 0.00069 0.00064 -3.12351 D11 -3.12722 0.00000 -0.00002 0.00018 0.00016 -3.12706 D12 0.01605 0.00001 0.00015 0.00020 0.00036 0.01640 D13 -0.02323 0.00000 -0.00002 0.00002 0.00000 -0.02323 D14 3.11607 0.00000 0.00011 -0.00004 0.00007 3.11615 D15 3.11664 0.00000 -0.00019 0.00000 -0.00020 3.11644 D16 -0.02724 -0.00001 -0.00007 -0.00006 -0.00013 -0.02737 D17 -0.00422 0.00004 0.00141 0.00106 0.00247 -0.00175 D18 3.13669 0.00004 0.00085 0.00198 0.00283 3.13952 D19 3.13915 0.00004 0.00160 0.00108 0.00268 -3.14136 D20 -0.00313 0.00004 0.00103 0.00200 0.00303 -0.00010 D21 0.01734 -0.00001 0.00029 -0.00087 -0.00058 0.01676 D22 -3.12577 -0.00001 -0.00002 -0.00034 -0.00036 -3.12613 D23 -3.12203 -0.00001 0.00016 -0.00082 -0.00065 -3.12268 D24 0.01805 -0.00001 -0.00015 -0.00029 -0.00043 0.01762 D25 -0.00267 0.00004 0.00072 0.00109 0.00181 -0.00086 D26 3.13976 0.00003 0.00010 0.00158 0.00168 3.14144 D27 3.13657 0.00004 0.00085 0.00103 0.00188 3.13845 D28 -0.00419 0.00003 0.00023 0.00152 0.00175 -0.00244 D29 -0.00230 0.00001 -0.00032 0.00106 0.00073 -0.00157 D30 3.13929 0.00001 -0.00039 0.00115 0.00076 3.14005 D31 3.14089 0.00001 0.00000 0.00050 0.00050 3.14138 D32 -0.00071 0.00001 -0.00006 0.00059 0.00053 -0.00018 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003808 0.001800 NO RMS Displacement 0.000982 0.001200 YES Predicted change in Energy=-6.044181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.758696 0.879829 -0.061628 2 6 0 -3.611709 0.612673 0.591559 3 6 0 -2.513164 1.590633 0.679608 4 6 0 -2.726515 2.911527 0.029749 5 6 0 -4.005889 3.117019 -0.671643 6 6 0 -4.960002 2.167622 -0.715396 7 1 0 -1.212203 0.317700 1.799238 8 1 0 -5.568249 0.154776 -0.126173 9 1 0 -3.446835 -0.345564 1.084252 10 6 0 -1.378104 1.272798 1.324346 11 6 0 -1.812152 3.895282 0.065722 12 1 0 -4.142168 4.084100 -1.155725 13 1 0 -5.905003 2.322753 -1.233229 14 1 0 -0.858256 3.808524 0.564672 15 1 0 -1.956010 4.857357 -0.402181 16 1 0 -0.537009 1.943122 1.422275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.469228 1.473418 0.000000 4 C 2.875049 2.526643 1.487479 0.000000 5 C 2.438003 2.832456 2.526651 1.473424 0.000000 6 C 1.458200 2.438009 2.875060 2.469231 1.346700 7 H 4.044308 2.702430 2.136921 3.485996 4.663274 8 H 1.088690 2.133743 3.470522 3.962253 3.393139 9 H 2.129697 1.090023 2.187313 3.498497 3.922396 10 C 3.674745 2.441666 1.343527 2.485884 3.780262 11 C 4.217973 3.780269 2.485896 1.343550 2.441697 12 H 3.441586 3.922396 3.498497 2.187316 1.090024 13 H 2.183735 3.393143 3.962262 3.470527 2.133745 14 H 4.917615 4.218494 2.769651 2.140359 3.451703 15 H 4.877680 4.663282 3.485997 2.136936 2.702479 16 H 4.599478 3.451661 2.140325 2.769634 4.218491 6 7 8 9 10 6 C 0.000000 7 H 4.877663 0.000000 8 H 2.183735 4.765385 0.000000 9 H 3.441586 2.438177 2.493165 0.000000 10 C 4.217967 1.079471 4.572887 2.637497 0.000000 11 C 3.674767 4.020462 5.304383 4.657721 2.941080 12 H 2.129702 5.612689 4.305030 5.012276 4.657705 13 H 1.088689 5.936200 2.457459 4.305023 5.304376 14 H 4.599506 3.719581 6.000932 4.922108 2.697638 15 H 4.044348 5.099802 5.936222 5.612703 4.020439 16 H 4.917612 1.799995 5.559609 3.717449 1.079984 11 12 13 14 15 11 C 0.000000 12 H 2.637529 0.000000 13 H 4.572914 2.493178 0.000000 14 H 1.079998 3.717497 5.559641 0.000000 15 H 1.079452 2.438246 4.765438 1.799978 0.000000 16 H 2.697621 4.922098 6.000932 2.078078 3.719539 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 1.848762 0.729039 0.009052 2 6 0 0.690554 1.416164 0.013152 3 6 0 -0.620402 0.743741 -0.001138 4 6 0 -0.620403 -0.743737 0.000906 5 6 0 0.690555 -1.416168 -0.013409 6 6 0 1.848766 -0.729053 -0.008714 7 1 0 -1.762374 2.549842 -0.019276 8 1 0 2.816030 1.228590 0.018327 9 1 0 0.674994 2.506003 0.025671 10 6 0 -1.750318 1.470440 -0.017423 11 6 0 -1.750342 -1.470433 0.017546 12 1 0 0.674981 -2.505998 -0.026833 13 1 0 2.816035 -1.228601 -0.017895 14 1 0 -2.740138 -1.038568 0.031428 15 1 0 -1.762439 -2.549816 0.019056 16 1 0 -2.740119 1.038593 -0.030307 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178476 2.3558902 1.3602431 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 186.6686316881 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:\Yr 3 TS Comp Lab\Exercise 3\Xylylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872905611217E-01 A.U. after 9 cycles NFock= 8 Conv=0.86D-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 -0.000052456 0.000002842 -0.000028864 2 6 0.000055286 -0.000019353 0.000000996 3 6 -0.000047372 0.000027134 -0.000032500 4 6 -0.000027116 -0.000022344 0.000025922 5 6 0.000052345 0.000031502 -0.000011715 6 6 -0.000043977 -0.000038924 -0.000009659 7 1 -0.000003160 -0.000015330 0.000010286 8 1 -0.000008901 0.000006364 0.000000242 9 1 -0.000000794 0.000000226 0.000012575 10 6 0.000063036 0.000010506 0.000048855 11 6 0.000051845 0.000013338 0.000018520 12 1 -0.000003266 0.000009295 0.000010107 13 1 -0.000004803 -0.000007475 0.000001223 14 1 -0.000016401 -0.000009464 -0.000011158 15 1 -0.000010036 0.000020981 -0.000012976 16 1 -0.000004231 -0.000009298 -0.000021854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063036 RMS 0.000026118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068245 RMS 0.000015962 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -5.62D-07 DEPred=-6.04D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 7.17D-03 DXMaxT set to 8.21D-01 ITU= 0 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.01552 0.01634 0.01680 0.01747 0.01908 Eigenvalues --- 0.02025 0.02108 0.02116 0.02121 0.02129 Eigenvalues --- 0.02322 0.04329 0.04412 0.09615 0.15137 Eigenvalues --- 0.15700 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16023 0.21997 0.22019 0.24462 0.24958 Eigenvalues --- 0.25161 0.31385 0.32531 0.32872 0.33059 Eigenvalues --- 0.34389 0.34877 0.34927 0.34975 0.35035 Eigenvalues --- 0.35138 0.41627 0.43301 0.44759 0.45829 Eigenvalues --- 0.48570 0.71188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.20701098D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94403 0.04938 0.00114 0.00503 0.00042 Iteration 1 RMS(Cart)= 0.00019034 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54490 0.00007 0.00000 0.00014 0.00014 2.54503 R2 2.75560 0.00000 -0.00002 0.00002 0.00000 2.75560 R3 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R4 2.78436 0.00001 0.00000 0.00002 0.00001 2.78437 R5 2.05984 0.00001 0.00000 0.00002 0.00002 2.05986 R6 2.81093 0.00000 0.00000 -0.00004 -0.00004 2.81089 R7 2.53890 0.00007 0.00001 0.00011 0.00012 2.53902 R8 2.78437 0.00001 -0.00001 0.00001 0.00000 2.78437 R9 2.53894 0.00004 -0.00001 0.00006 0.00005 2.53899 R10 2.54489 0.00007 0.00000 0.00014 0.00014 2.54503 R11 2.05985 0.00000 0.00000 0.00002 0.00002 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R13 2.03991 0.00002 0.00002 0.00000 0.00001 2.03992 R14 2.04087 -0.00001 -0.00001 0.00000 -0.00001 2.04087 R15 2.04090 -0.00002 0.00000 -0.00002 -0.00002 2.04088 R16 2.03987 0.00003 0.00002 0.00002 0.00003 2.03990 A1 2.10625 -0.00001 0.00000 -0.00003 -0.00003 2.10622 A2 2.12936 0.00001 0.00000 0.00008 0.00008 2.12943 A3 2.04758 0.00000 0.00000 -0.00005 -0.00005 2.04753 A4 2.13214 0.00000 0.00000 0.00002 0.00001 2.13215 A5 2.12052 0.00000 0.00000 0.00002 0.00002 2.12054 A6 2.03052 0.00000 0.00001 -0.00004 -0.00003 2.03049 A7 2.04469 0.00000 0.00000 0.00001 0.00001 2.04470 A8 2.09618 0.00000 0.00000 0.00000 0.00000 2.09619 A9 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A10 2.04469 0.00001 0.00000 0.00001 0.00001 2.04471 A11 2.14230 0.00000 0.00000 0.00000 0.00000 2.14229 A12 2.09619 0.00000 0.00000 -0.00001 -0.00001 2.09618 A13 2.13214 0.00000 0.00000 0.00002 0.00001 2.13215 A14 2.03052 0.00000 0.00001 -0.00004 -0.00004 2.03048 A15 2.12053 0.00000 -0.00001 0.00003 0.00002 2.12055 A16 2.10624 -0.00001 0.00000 -0.00003 -0.00003 2.10622 A17 2.04758 -0.00001 0.00000 -0.00005 -0.00005 2.04753 A18 2.12936 0.00001 0.00000 0.00008 0.00007 2.12944 A19 2.15348 0.00000 0.00002 -0.00003 -0.00001 2.15347 A20 2.15873 -0.00001 0.00003 -0.00017 -0.00014 2.15859 A21 1.97097 0.00001 -0.00005 0.00020 0.00016 1.97113 A22 2.15873 -0.00001 0.00002 -0.00018 -0.00016 2.15857 A23 2.15350 0.00000 0.00002 -0.00004 -0.00001 2.15349 A24 1.97095 0.00001 -0.00005 0.00022 0.00017 1.97112 D1 -0.00101 0.00000 -0.00002 0.00007 0.00004 -0.00097 D2 -3.14084 -0.00001 0.00001 -0.00026 -0.00025 -3.14108 D3 3.14017 0.00001 -0.00006 0.00028 0.00022 3.14039 D4 0.00034 0.00000 -0.00002 -0.00005 -0.00007 0.00027 D5 -0.00686 0.00000 0.00002 -0.00012 -0.00010 -0.00697 D6 3.13471 0.00000 0.00000 0.00006 0.00005 3.13476 D7 3.13512 -0.00001 0.00005 -0.00032 -0.00027 3.13485 D8 -0.00649 0.00000 0.00003 -0.00014 -0.00012 -0.00661 D9 0.01622 0.00000 0.00001 0.00003 0.00004 0.01626 D10 -3.12351 0.00000 -0.00004 0.00007 0.00004 -3.12347 D11 -3.12706 0.00001 -0.00002 0.00034 0.00032 -3.12674 D12 0.01640 0.00001 -0.00007 0.00038 0.00031 0.01671 D13 -0.02323 0.00000 0.00000 -0.00007 -0.00006 -0.02329 D14 3.11615 0.00000 -0.00005 0.00018 0.00013 3.11628 D15 3.11644 0.00000 0.00006 -0.00011 -0.00006 3.11638 D16 -0.02737 0.00000 0.00001 0.00013 0.00014 -0.02723 D17 -0.00175 0.00000 -0.00006 -0.00036 -0.00042 -0.00217 D18 3.13952 -0.00002 -0.00034 -0.00036 -0.00070 3.13881 D19 -3.14136 0.00000 -0.00012 -0.00031 -0.00042 3.14140 D20 -0.00010 -0.00002 -0.00040 -0.00031 -0.00071 -0.00081 D21 0.01676 0.00000 -0.00001 0.00001 0.00000 0.01676 D22 -3.12613 -0.00001 0.00004 -0.00029 -0.00025 -3.12639 D23 -3.12268 0.00000 0.00004 -0.00023 -0.00019 -3.12287 D24 0.01762 -0.00001 0.00009 -0.00053 -0.00044 0.01717 D25 -0.00086 0.00000 0.00003 -0.00002 0.00001 -0.00085 D26 3.14144 0.00000 -0.00003 -0.00001 -0.00004 3.14140 D27 3.13845 0.00001 -0.00002 0.00024 0.00021 3.13866 D28 -0.00244 0.00000 -0.00008 0.00025 0.00016 -0.00228 D29 -0.00157 0.00000 0.00000 0.00008 0.00008 -0.00149 D30 3.14005 0.00000 0.00002 -0.00011 -0.00008 3.13996 D31 3.14138 0.00001 -0.00005 0.00040 0.00035 -3.14145 D32 -0.00018 0.00000 -0.00003 0.00021 0.00018 0.00000 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000959 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-4.308349D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3435 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0001 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.08 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6791 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0032 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3176 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1625 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.497 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3404 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1522 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1025 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7452 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1524 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7445 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.103 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1623 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3401 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4975 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6787 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3177 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0036 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3854 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6861 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9285 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.6862 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.3866 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9272 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0579 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9566 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9184 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0197 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.3933 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6054 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6293 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.372 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9291 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.9639 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.1673 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.9397 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.3309 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.542 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.559 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.5681 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.1001 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 179.8811 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0131 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -0.0056 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.96 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.1142 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -178.9164 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 1.0093 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -0.0494 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 179.9911 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 179.8199 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) -0.1397 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.09 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.9114 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -180.0119 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.758696 0.879829 -0.061628 2 6 0 -3.611709 0.612673 0.591559 3 6 0 -2.513164 1.590633 0.679608 4 6 0 -2.726515 2.911527 0.029749 5 6 0 -4.005889 3.117019 -0.671643 6 6 0 -4.960002 2.167622 -0.715396 7 1 0 -1.212203 0.317700 1.799238 8 1 0 -5.568249 0.154776 -0.126173 9 1 0 -3.446835 -0.345564 1.084252 10 6 0 -1.378104 1.272798 1.324346 11 6 0 -1.812152 3.895282 0.065722 12 1 0 -4.142168 4.084100 -1.155725 13 1 0 -5.905003 2.322753 -1.233229 14 1 0 -0.858256 3.808524 0.564672 15 1 0 -1.956010 4.857357 -0.402181 16 1 0 -0.537009 1.943122 1.422275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.469228 1.473418 0.000000 4 C 2.875049 2.526643 1.487479 0.000000 5 C 2.438003 2.832456 2.526651 1.473424 0.000000 6 C 1.458200 2.438009 2.875060 2.469231 1.346700 7 H 4.044308 2.702430 2.136921 3.485996 4.663274 8 H 1.088690 2.133743 3.470522 3.962253 3.393139 9 H 2.129697 1.090023 2.187313 3.498497 3.922396 10 C 3.674745 2.441666 1.343527 2.485884 3.780262 11 C 4.217973 3.780269 2.485896 1.343550 2.441697 12 H 3.441586 3.922396 3.498497 2.187316 1.090024 13 H 2.183735 3.393143 3.962262 3.470527 2.133745 14 H 4.917615 4.218494 2.769651 2.140359 3.451703 15 H 4.877680 4.663282 3.485997 2.136936 2.702479 16 H 4.599478 3.451661 2.140325 2.769634 4.218491 6 7 8 9 10 6 C 0.000000 7 H 4.877663 0.000000 8 H 2.183735 4.765385 0.000000 9 H 3.441586 2.438177 2.493165 0.000000 10 C 4.217967 1.079471 4.572887 2.637497 0.000000 11 C 3.674767 4.020462 5.304383 4.657721 2.941080 12 H 2.129702 5.612689 4.305030 5.012276 4.657705 13 H 1.088689 5.936200 2.457459 4.305023 5.304376 14 H 4.599506 3.719581 6.000932 4.922108 2.697638 15 H 4.044348 5.099802 5.936222 5.612703 4.020439 16 H 4.917612 1.799995 5.559609 3.717449 1.079984 11 12 13 14 15 11 C 0.000000 12 H 2.637529 0.000000 13 H 4.572914 2.493178 0.000000 14 H 1.079998 3.717497 5.559641 0.000000 15 H 1.079452 2.438246 4.765438 1.799978 0.000000 16 H 2.697621 4.922098 6.000932 2.078078 3.719539 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 1.848762 0.729039 0.009052 2 6 0 0.690554 1.416164 0.013152 3 6 0 -0.620402 0.743741 -0.001138 4 6 0 -0.620403 -0.743737 0.000906 5 6 0 0.690555 -1.416168 -0.013409 6 6 0 1.848766 -0.729053 -0.008714 7 1 0 -1.762374 2.549842 -0.019276 8 1 0 2.816030 1.228590 0.018327 9 1 0 0.674994 2.506003 0.025671 10 6 0 -1.750318 1.470440 -0.017423 11 6 0 -1.750342 -1.470433 0.017546 12 1 0 0.674981 -2.505998 -0.026833 13 1 0 2.816035 -1.228601 -0.017895 14 1 0 -2.740138 -1.038568 0.031428 15 1 0 -1.762439 -2.549816 0.019056 16 1 0 -2.740119 1.038593 -0.030307 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178476 2.3558902 1.3602431 ********************************************************************** 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 -- -1.08635 -1.00942 -0.98691 -0.89958 -0.83292 Alpha occ. eigenvalues -- -0.76412 -0.71658 -0.62562 -0.60219 -0.58935 Alpha occ. eigenvalues -- -0.52463 -0.52045 -0.50337 -0.48947 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31572 Alpha virt. eigenvalues -- -0.02500 0.04201 0.04230 0.09829 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17105 0.19250 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21489 0.21791 0.22058 0.22226 Alpha virt. eigenvalues -- 0.22521 0.22715 0.23029 0.23123 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138143 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937871 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937868 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169434 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138144 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849259 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366039 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366038 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849258 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853871 0.000000 0.000000 0.000000 14 H 0.000000 0.841784 0.000000 0.000000 15 H 0.000000 0.000000 0.843601 0.000000 16 H 0.000000 0.000000 0.000000 0.841784 Mulliken charges: 1 1 C -0.138143 2 C -0.169436 3 C 0.062129 4 C 0.062132 5 C -0.169434 6 C -0.138144 7 H 0.156403 8 H 0.146128 9 H 0.150741 10 C -0.366039 11 C -0.366038 12 H 0.150742 13 H 0.146129 14 H 0.158216 15 H 0.156399 16 H 0.158216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007985 2 C -0.018695 3 C 0.062129 4 C 0.062132 5 C -0.018693 6 C 0.007985 10 C -0.051420 11 C -0.051423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= -0.0001 Tot= 0.2468 N-N= 1.866686316881D+02 E-N=-3.231339156666D+02 KE=-2.480838158485D+01 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RPM6|ZDO|C8H8|ST3515|24-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.7586958175,0.8798286464,-0.0616276278|C,-3.6117093 344,0.6126734353,0.5915589953|C,-2.513163549,1.5906331732,0.6796078898 |C,-2.7265145445,2.9115267805,0.029749364|C,-4.005889398,3.1170190539, -0.6716433582|C,-4.9600019557,2.1676220181,-0.7153955249|H,-1.21220273 04,0.3177002067,1.799238329|H,-5.5682494025,0.1547755251,-0.1261730642 |H,-3.4468346729,-0.3455642328,1.0842520695|C,-1.3781040916,1.27279826 66,1.3243455908|C,-1.8121523251,3.8952821866,0.0657221376|H,-4.1421679 006,4.084100453,-1.1557248543|H,-5.9050025061,2.3227532942,-1.23322907 92|H,-0.8582561093,3.8085238572,0.5646722745|H,-1.9560099064,4.8573572 939,-0.4021805705|H,-0.5370088762,1.943121922,1.4222754283||Version=EM 64W-G09RevD.01|State=1-A|HF=0.0872906|RMSD=8.623e-009|RMSF=2.612e-005| Dipole=-0.0880424,-0.0286289,-0.0292565|PG=C01 [X(C8H8)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:12:39 2018. 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:\Yr 3 TS Comp Lab\Exercise 3\Xylylene min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.7586958175,0.8798286464,-0.0616276278 C,0,-3.6117093344,0.6126734353,0.5915589953 C,0,-2.513163549,1.5906331732,0.6796078898 C,0,-2.7265145445,2.9115267805,0.029749364 C,0,-4.005889398,3.1170190539,-0.6716433582 C,0,-4.9600019557,2.1676220181,-0.7153955249 H,0,-1.2122027304,0.3177002067,1.799238329 H,0,-5.5682494025,0.1547755251,-0.1261730642 H,0,-3.4468346729,-0.3455642328,1.0842520695 C,0,-1.3781040916,1.2727982666,1.3243455908 C,0,-1.8121523251,3.8952821866,0.0657221376 H,0,-4.1421679006,4.084100453,-1.1557248543 H,0,-5.9050025061,2.3227532942,-1.2332290792 H,0,-0.8582561093,3.8085238572,0.5646722745 H,0,-1.9560099064,4.8573572939,-0.4021805705 H,0,-0.5370088762,1.943121922,1.4222754283 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) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6791 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0032 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3176 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1625 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.497 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3404 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1522 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1025 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7452 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1524 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7445 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.103 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1623 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3401 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4975 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6787 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3177 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0036 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3854 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.6861 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.9285 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.6862 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.3866 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 112.9272 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0579 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9566 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9184 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0197 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3933 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6054 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6293 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.372 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9291 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.9639 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.1673 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.9397 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.3309 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.542 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.559 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.5681 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.1001 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 179.8811 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9869 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -0.0056 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.96 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.1142 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -178.9164 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 1.0093 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -0.0494 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 179.9911 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) 179.8199 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) -0.1397 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.09 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 179.9114 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.9881 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0105 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 -4.758696 0.879829 -0.061628 2 6 0 -3.611709 0.612673 0.591559 3 6 0 -2.513164 1.590633 0.679608 4 6 0 -2.726515 2.911527 0.029749 5 6 0 -4.005889 3.117019 -0.671643 6 6 0 -4.960002 2.167622 -0.715396 7 1 0 -1.212203 0.317700 1.799238 8 1 0 -5.568249 0.154776 -0.126173 9 1 0 -3.446835 -0.345564 1.084252 10 6 0 -1.378104 1.272798 1.324346 11 6 0 -1.812152 3.895282 0.065722 12 1 0 -4.142168 4.084100 -1.155725 13 1 0 -5.905003 2.322753 -1.233229 14 1 0 -0.858256 3.808524 0.564672 15 1 0 -1.956010 4.857357 -0.402181 16 1 0 -0.537009 1.943122 1.422275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.469228 1.473418 0.000000 4 C 2.875049 2.526643 1.487479 0.000000 5 C 2.438003 2.832456 2.526651 1.473424 0.000000 6 C 1.458200 2.438009 2.875060 2.469231 1.346700 7 H 4.044308 2.702430 2.136921 3.485996 4.663274 8 H 1.088690 2.133743 3.470522 3.962253 3.393139 9 H 2.129697 1.090023 2.187313 3.498497 3.922396 10 C 3.674745 2.441666 1.343527 2.485884 3.780262 11 C 4.217973 3.780269 2.485896 1.343550 2.441697 12 H 3.441586 3.922396 3.498497 2.187316 1.090024 13 H 2.183735 3.393143 3.962262 3.470527 2.133745 14 H 4.917615 4.218494 2.769651 2.140359 3.451703 15 H 4.877680 4.663282 3.485997 2.136936 2.702479 16 H 4.599478 3.451661 2.140325 2.769634 4.218491 6 7 8 9 10 6 C 0.000000 7 H 4.877663 0.000000 8 H 2.183735 4.765385 0.000000 9 H 3.441586 2.438177 2.493165 0.000000 10 C 4.217967 1.079471 4.572887 2.637497 0.000000 11 C 3.674767 4.020462 5.304383 4.657721 2.941080 12 H 2.129702 5.612689 4.305030 5.012276 4.657705 13 H 1.088689 5.936200 2.457459 4.305023 5.304376 14 H 4.599506 3.719581 6.000932 4.922108 2.697638 15 H 4.044348 5.099802 5.936222 5.612703 4.020439 16 H 4.917612 1.799995 5.559609 3.717449 1.079984 11 12 13 14 15 11 C 0.000000 12 H 2.637529 0.000000 13 H 4.572914 2.493178 0.000000 14 H 1.079998 3.717497 5.559641 0.000000 15 H 1.079452 2.438246 4.765438 1.799978 0.000000 16 H 2.697621 4.922098 6.000932 2.078078 3.719539 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 1.848762 0.729039 0.009052 2 6 0 0.690554 1.416164 0.013152 3 6 0 -0.620402 0.743741 -0.001138 4 6 0 -0.620403 -0.743737 0.000906 5 6 0 0.690555 -1.416168 -0.013409 6 6 0 1.848766 -0.729053 -0.008714 7 1 0 -1.762374 2.549842 -0.019276 8 1 0 2.816030 1.228590 0.018327 9 1 0 0.674994 2.506003 0.025671 10 6 0 -1.750318 1.470440 -0.017423 11 6 0 -1.750342 -1.470433 0.017546 12 1 0 0.674981 -2.505998 -0.026833 13 1 0 2.816035 -1.228601 -0.017895 14 1 0 -2.740138 -1.038568 0.031428 15 1 0 -1.762439 -2.549816 0.019056 16 1 0 -2.740119 1.038593 -0.030307 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178476 2.3558902 1.3602431 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 186.6686316881 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:\Yr 3 TS Comp Lab\Exercise 3\Xylylene min.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=898175. 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) = 0.872905611253E-01 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.91D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08635 -1.00942 -0.98691 -0.89958 -0.83292 Alpha occ. eigenvalues -- -0.76412 -0.71658 -0.62562 -0.60219 -0.58935 Alpha occ. eigenvalues -- -0.52463 -0.52045 -0.50337 -0.48947 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31572 Alpha virt. eigenvalues -- -0.02500 0.04201 0.04230 0.09829 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17105 0.19250 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21489 0.21791 0.22058 0.22226 Alpha virt. eigenvalues -- 0.22521 0.22715 0.23029 0.23123 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138143 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937871 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937868 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169434 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138144 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849259 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366039 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366038 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849258 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853871 0.000000 0.000000 0.000000 14 H 0.000000 0.841784 0.000000 0.000000 15 H 0.000000 0.000000 0.843601 0.000000 16 H 0.000000 0.000000 0.000000 0.841784 Mulliken charges: 1 1 C -0.138143 2 C -0.169436 3 C 0.062129 4 C 0.062132 5 C -0.169434 6 C -0.138144 7 H 0.156403 8 H 0.146128 9 H 0.150741 10 C -0.366039 11 C -0.366038 12 H 0.150742 13 H 0.146129 14 H 0.158216 15 H 0.156399 16 H 0.158216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007985 2 C -0.018695 3 C 0.062129 4 C 0.062132 5 C -0.018692 6 C 0.007985 10 C -0.051420 11 C -0.051423 APT charges: 1 1 C -0.153140 2 C -0.193728 3 C 0.072294 4 C 0.072289 5 C -0.193722 6 C -0.153146 7 H 0.221123 8 H 0.178355 9 H 0.172888 10 C -0.463389 11 C -0.463390 12 H 0.172888 13 H 0.178357 14 H 0.165576 15 H 0.221122 16 H 0.165575 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025215 2 C -0.020840 3 C 0.072294 4 C 0.072289 5 C -0.020834 6 C 0.025211 10 C -0.076691 11 C -0.076692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= -0.0001 Tot= 0.2468 N-N= 1.866686316881D+02 E-N=-3.231339156652D+02 KE=-2.480838158531D+01 Exact polarizability: 107.305 0.001 101.875 -0.001 -0.340 13.041 Approx polarizability: 84.752 0.000 65.464 0.001 -0.106 8.433 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 --- -3.8051 -3.3809 -2.6267 0.0153 0.1035 0.1164 Low frequencies --- 5.9916 194.2156 337.0344 Diagonal vibrational polarizability: 2.7568884 2.6610103 10.8011758 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 5.8751 194.2156 337.0344 Red. masses -- 3.1296 3.1738 2.5158 Frc consts -- 0.0001 0.0705 0.1684 IR Inten -- 0.0001 0.8171 0.0683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.01 0.00 -0.22 0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 0.01 -0.01 9 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 -0.01 0.01 14 1 0.01 0.00 0.41 -0.01 0.00 -0.28 -0.01 -0.49 0.00 15 1 0.00 0.00 0.25 -0.01 0.00 -0.22 0.36 -0.24 0.00 16 1 0.01 0.00 -0.41 0.01 0.00 -0.28 -0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.2438 410.6159 419.8431 Red. masses -- 2.0944 2.2771 2.9212 Frc consts -- 0.1841 0.2262 0.3034 IR Inten -- 0.0002 9.2487 2.1529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.01 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.01 0.01 -0.11 0.07 0.02 0.01 3 6 0.00 0.00 -0.10 0.00 0.01 0.20 -0.02 0.19 -0.01 4 6 0.00 0.00 0.10 0.00 0.01 0.20 0.02 0.19 -0.01 5 6 0.00 0.00 0.09 -0.01 0.01 -0.11 -0.07 0.02 0.01 6 6 0.00 0.00 -0.17 -0.01 0.00 0.04 0.00 -0.12 -0.01 7 1 0.01 0.00 -0.13 -0.03 -0.01 -0.47 -0.47 -0.05 0.03 8 1 0.00 -0.01 0.58 0.01 -0.01 -0.02 0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.02 0.01 -0.45 0.22 0.02 0.04 10 6 0.00 0.00 0.03 0.00 -0.01 -0.06 -0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 -0.01 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 0.10 -0.02 0.01 -0.45 -0.22 0.02 0.04 13 1 0.00 0.01 -0.58 -0.01 -0.01 -0.02 -0.04 -0.18 0.00 14 1 -0.01 -0.01 -0.30 0.00 -0.04 0.13 0.06 -0.32 -0.01 15 1 0.00 0.00 0.13 0.03 -0.01 -0.47 0.47 -0.05 0.03 16 1 -0.01 0.01 0.30 0.00 -0.04 0.13 -0.06 -0.32 -0.01 7 8 9 A A A Frequencies -- 473.7022 553.8973 576.4327 Red. masses -- 4.7164 6.8321 1.0734 Frc consts -- 0.6235 1.2350 0.2101 IR Inten -- 0.4306 0.8616 12.2956 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 0.00 -0.28 0.02 0.00 0.00 0.00 0.01 2 6 0.18 0.11 0.01 -0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 -0.01 -0.02 0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 -0.01 -0.02 0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 0.11 0.01 -0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 0.12 0.00 -0.28 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 -0.18 0.04 0.16 -0.02 0.03 -0.01 0.00 0.43 8 1 0.24 -0.04 0.00 -0.16 -0.20 0.01 0.00 0.00 -0.11 9 1 0.08 0.11 0.03 -0.04 0.33 -0.02 0.00 0.00 -0.25 10 6 0.11 -0.17 0.01 0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 -0.17 0.01 0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 0.11 0.03 -0.04 -0.33 0.02 0.00 0.00 -0.25 13 1 -0.24 -0.04 0.00 -0.16 0.20 -0.01 0.00 0.00 -0.11 14 1 -0.20 -0.40 -0.01 0.17 0.03 0.03 -0.01 0.00 -0.48 15 1 0.13 -0.18 0.04 0.16 0.02 -0.03 0.01 0.00 0.43 16 1 0.20 -0.40 -0.01 0.17 -0.03 -0.02 0.01 0.00 -0.48 10 11 12 A A A Frequencies -- 594.9833 707.6859 805.4408 Red. masses -- 1.1193 2.6665 1.2655 Frc consts -- 0.2335 0.7868 0.4837 IR Inten -- 0.0036 0.0039 72.8990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.01 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 -0.01 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 -0.01 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 -0.01 0.00 0.05 7 1 -0.01 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.01 0.01 -0.60 9 1 0.00 0.00 -0.20 0.01 0.01 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.20 0.01 -0.01 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 -0.01 0.01 -0.60 14 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.01 0.00 0.16 15 1 -0.01 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 -0.01 0.00 0.16 13 14 15 A A A Frequencies -- 817.6288 836.6617 895.7584 Red. masses -- 5.9438 3.4500 1.5249 Frc consts -- 2.3411 1.4229 0.7209 IR Inten -- 2.0815 0.7494 0.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 -0.22 -0.01 0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 -0.01 0.01 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 0.01 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.22 -0.01 0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.02 0.06 0.00 -0.49 0.13 -0.01 0.00 0.00 -0.06 8 1 0.33 0.05 0.06 0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 -0.21 0.03 0.26 0.15 0.01 0.00 -0.01 0.56 10 6 -0.15 0.05 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 0.05 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 -0.21 0.03 0.26 -0.15 -0.01 0.00 0.01 -0.56 13 1 -0.33 0.05 0.06 0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.22 0.23 -0.03 -0.03 0.11 0.00 0.00 0.00 0.10 15 1 0.02 0.06 0.00 -0.49 -0.13 0.01 0.00 0.00 0.06 16 1 -0.22 0.23 -0.03 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.5040 954.1354 958.9049 Red. masses -- 1.5682 1.5647 1.4496 Frc consts -- 0.8365 0.8393 0.7853 IR Inten -- 5.9460 2.6809 0.0375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 5 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 -0.43 0.04 0.00 -0.43 0.04 -0.01 -0.01 0.00 -0.02 8 1 -0.08 0.05 0.00 -0.08 0.16 0.01 0.00 0.01 -0.42 9 1 -0.05 -0.07 0.00 -0.11 -0.08 -0.01 -0.01 -0.01 0.54 10 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 11 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.05 0.07 0.00 0.11 -0.08 -0.01 0.01 -0.01 0.54 13 1 -0.08 -0.05 0.00 0.08 0.16 0.01 0.00 0.01 -0.42 14 1 0.27 0.45 -0.01 -0.25 -0.42 0.01 -0.01 -0.01 -0.10 15 1 -0.43 -0.04 0.00 0.43 0.04 -0.01 0.01 0.00 -0.02 16 1 0.27 -0.45 0.01 0.25 -0.42 0.01 0.01 -0.01 -0.10 19 20 21 A A A Frequencies -- 983.7540 1029.2052 1036.7957 Red. masses -- 1.6671 1.3926 1.3613 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0191 187.9060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.01 0.00 -0.49 8 1 0.00 -0.01 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 -0.01 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.01 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.07 0.01 0.00 0.49 -0.01 0.00 -0.49 15 1 0.00 0.00 -0.05 0.00 0.00 0.49 -0.01 0.00 -0.49 16 1 0.00 0.00 0.07 0.01 0.00 -0.49 0.01 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1000 1163.6072 1194.5417 Red. masses -- 1.8782 1.4191 1.0639 Frc consts -- 1.3368 1.1321 0.8944 IR Inten -- 3.3480 16.1381 3.3893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.16 0.00 -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 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 -0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 8 1 0.03 -0.34 0.00 -0.26 0.50 0.01 -0.29 0.56 0.01 9 1 0.58 -0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 10 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 0.58 0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 13 1 0.03 0.34 0.00 0.26 0.50 0.01 -0.29 -0.56 -0.01 14 1 -0.03 -0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 16 1 -0.03 0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0260 1314.9567 1330.1275 Red. masses -- 1.3563 1.2500 1.1721 Frc consts -- 1.2849 1.2734 1.2218 IR Inten -- 0.0115 7.4082 33.1713 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 0.14 -0.02 0.00 0.43 0.01 0.01 0.44 0.02 0.01 8 1 0.00 -0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 9 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 10 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 13 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 14 1 0.04 0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 15 1 -0.14 -0.02 0.00 -0.43 0.01 0.01 0.44 -0.02 -0.01 16 1 -0.04 0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6324 1378.0970 1414.8662 Red. masses -- 1.5156 1.7719 6.0104 Frc consts -- 1.6386 1.9827 7.0890 IR Inten -- 2.0736 4.0827 23.3223 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 2 6 0.08 0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 0.00 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 4 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 5 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.00 6 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 7 1 0.34 0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 8 1 -0.15 0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 9 1 -0.20 0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 10 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 11 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 12 1 0.20 0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 13 1 0.15 0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 14 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 15 1 -0.34 0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 0.00 16 1 0.15 -0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.9976 1748.7929 1748.8952 Red. masses -- 10.1084 9.6851 9.5121 Frc consts -- 17.5374 17.4514 17.1417 IR Inten -- 0.3040 1.2691 0.9673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.00 0.00 0.04 0.00 -0.27 0.17 0.00 2 6 0.40 -0.18 0.00 -0.03 -0.02 0.00 0.23 -0.13 0.00 3 6 -0.14 0.08 0.00 0.19 -0.20 0.00 0.44 -0.29 0.01 4 6 -0.14 -0.08 0.00 0.46 0.35 -0.01 -0.14 -0.04 0.00 5 6 0.40 0.18 0.00 0.16 0.11 0.00 -0.17 -0.07 0.00 6 6 -0.31 -0.30 0.00 -0.20 -0.16 0.00 0.18 0.09 0.00 7 1 0.01 -0.06 0.00 -0.04 0.10 0.00 0.02 0.23 0.00 8 1 -0.22 0.05 0.00 -0.06 0.08 0.00 -0.07 -0.17 0.00 9 1 -0.04 -0.16 0.00 0.09 -0.02 0.00 0.08 -0.13 0.00 10 6 0.07 -0.06 0.00 -0.16 0.12 0.00 -0.38 0.24 -0.01 11 6 0.07 0.06 0.00 -0.40 -0.26 0.01 0.13 0.07 0.00 12 1 -0.04 0.16 0.00 0.12 0.11 0.00 0.01 -0.07 0.00 13 1 -0.22 -0.05 0.00 -0.09 0.08 0.00 0.00 -0.17 0.00 14 1 0.03 -0.01 0.00 -0.23 0.13 0.00 0.08 -0.05 0.00 15 1 0.01 0.06 0.00 -0.01 -0.24 0.00 -0.04 0.07 0.00 16 1 0.03 0.01 0.00 -0.09 -0.05 0.00 -0.22 -0.12 0.00 34 35 36 A A A Frequencies -- 1766.2229 2726.9619 2727.0182 Red. masses -- 9.7949 1.0956 1.0941 Frc consts -- 18.0029 4.8003 4.7940 IR Inten -- 0.0361 43.1138 37.3586 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.12 0.00 -0.04 0.43 0.00 0.04 -0.50 0.00 8 1 0.03 0.20 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 9 1 0.10 0.15 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 10 6 -0.19 0.12 0.00 -0.03 -0.05 0.00 0.04 0.05 0.00 11 6 0.19 0.12 0.00 -0.04 0.05 0.00 -0.03 0.05 0.00 12 1 -0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.08 0.00 13 1 -0.04 0.20 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 14 1 0.10 -0.04 0.00 0.53 -0.19 -0.01 0.45 -0.17 -0.01 15 1 -0.02 0.12 0.00 -0.04 -0.49 0.00 -0.03 -0.43 0.00 16 1 -0.10 -0.04 0.00 0.46 0.16 0.01 -0.52 -0.19 -0.01 37 38 39 A A A Frequencies -- 2745.0051 2748.6223 2755.6334 Red. masses -- 1.0700 1.0692 1.0733 Frc consts -- 4.7504 4.7595 4.8021 IR Inten -- 96.1407 39.2697 98.5170 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 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 8 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.25 0.00 9 1 -0.01 0.54 0.01 -0.01 0.60 0.01 -0.01 0.44 0.01 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.54 0.01 -0.01 -0.60 -0.01 0.01 0.44 0.01 13 1 0.40 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.25 0.00 14 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 15 1 0.01 0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 16 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.4473 2781.9676 2788.7462 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8638 4.8079 4.8322 IR Inten -- 190.1306 239.2813 115.1920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 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 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.53 0.00 8 1 0.54 0.27 0.01 0.03 0.02 0.00 0.06 0.03 0.00 9 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -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 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.54 -0.27 -0.01 -0.03 0.02 0.00 0.06 -0.03 0.00 14 1 0.07 -0.03 0.00 0.43 -0.19 -0.01 -0.42 0.18 0.01 15 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.53 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 -0.01 -0.42 -0.18 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.85354 766.054891326.77843 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00009 Z 0.00001 -0.00009 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) 0.15443 0.11306 0.06528 Rotational constants (GHZ): 3.21785 2.35589 1.36024 Zero-point vibrational energy 325782.5 (Joules/Mol) 77.86389 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.45 279.43 484.92 555.72 590.78 (Kelvin) 604.06 681.55 796.93 829.36 856.05 1018.20 1158.85 1176.38 1203.77 1288.79 1369.00 1372.79 1379.65 1415.40 1480.79 1491.72 1581.36 1674.17 1718.68 1824.40 1891.93 1913.75 1949.01 1982.77 2035.67 2468.93 2516.12 2516.27 2541.20 3923.49 3923.57 3949.45 3954.65 3964.74 3977.42 4002.63 4012.38 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090768 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218509 Sum of electronic and thermal Enthalpies= 0.219453 Sum of electronic and thermal Free Energies= 0.178058 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.507 87.123 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.545 19.451 Vibration 1 0.593 1.987 9.068 Vibration 2 0.635 1.848 2.187 Vibration 3 0.718 1.602 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.447 0.924 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.308 0.727 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.177770D-41 -41.750143 -96.133256 Total V=0 0.211065D+16 15.324417 35.285773 Vib (Bot) 0.157638D-54 -54.802340 -126.187052 Vib (Bot) 1 0.352707D+02 1.547414 3.563052 Vib (Bot) 2 0.102891D+01 0.012378 0.028501 Vib (Bot) 3 0.551967D+00 -0.258087 -0.594266 Vib (Bot) 4 0.466059D+00 -0.331559 -0.763444 Vib (Bot) 5 0.430672D+00 -0.365854 -0.842409 Vib (Bot) 6 0.418276D+00 -0.378537 -0.871613 Vib (Bot) 7 0.354964D+00 -0.449816 -1.035739 Vib (Bot) 8 0.282263D+00 -0.549346 -1.264915 Vib (Bot) 9 0.265298D+00 -0.576267 -1.326903 Vib (Bot) 10 0.252259D+00 -0.598154 -1.377300 Vib (V=0) 0.187163D+03 2.272219 5.231978 Vib (V=0) 1 0.357742D+02 1.553570 3.577228 Vib (V=0) 2 0.164397D+01 0.215893 0.497111 Vib (V=0) 3 0.124476D+01 0.095086 0.218943 Vib (V=0) 4 0.118353D+01 0.073179 0.168500 Vib (V=0) 5 0.115991D+01 0.064423 0.148340 Vib (V=0) 6 0.115189D+01 0.061409 0.141400 Vib (V=0) 7 0.111319D+01 0.046569 0.107228 Vib (V=0) 8 0.107417D+01 0.031074 0.071549 Vib (V=0) 9 0.106602D+01 0.027767 0.063936 Vib (V=0) 10 0.106003D+01 0.025318 0.058298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270272D+06 5.431800 12.507182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052454 0.000002841 -0.000028865 2 6 0.000055285 -0.000019352 0.000000997 3 6 -0.000047372 0.000027134 -0.000032498 4 6 -0.000027115 -0.000022345 0.000025922 5 6 0.000052345 0.000031502 -0.000011715 6 6 -0.000043978 -0.000038924 -0.000009660 7 1 -0.000003160 -0.000015329 0.000010286 8 1 -0.000008901 0.000006364 0.000000241 9 1 -0.000000794 0.000000227 0.000012575 10 6 0.000063036 0.000010505 0.000048853 11 6 0.000051844 0.000013339 0.000018520 12 1 -0.000003266 0.000009295 0.000010107 13 1 -0.000004803 -0.000007475 0.000001224 14 1 -0.000016400 -0.000009465 -0.000011157 15 1 -0.000010036 0.000020981 -0.000012976 16 1 -0.000004231 -0.000009299 -0.000021853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063036 RMS 0.000026118 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068245 RMS 0.000015962 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00750 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02311 0.02338 0.02894 Eigenvalues --- 0.03046 0.04436 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10774 0.10935 0.11210 Eigenvalues --- 0.11224 0.14609 0.14737 0.15350 0.16554 Eigenvalues --- 0.18511 0.26236 0.26378 0.26901 0.26946 Eigenvalues --- 0.27529 0.27963 0.28032 0.28088 0.37881 Eigenvalues --- 0.38725 0.39902 0.42606 0.66359 0.71807 Eigenvalues --- 0.75034 0.76618 Angle between quadratic step and forces= 88.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01154080 RMS(Int)= 0.00003040 Iteration 2 RMS(Cart)= 0.00005286 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54490 0.00007 0.00000 0.00009 0.00010 2.54499 R2 2.75560 0.00000 0.00000 -0.00003 -0.00003 2.75557 R3 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78436 0.00001 0.00000 0.00000 -0.00001 2.78435 R5 2.05984 0.00001 0.00000 0.00002 0.00002 2.05986 R6 2.81093 0.00000 0.00000 -0.00004 -0.00005 2.81088 R7 2.53890 0.00007 0.00000 0.00013 0.00013 2.53902 R8 2.78437 0.00001 0.00000 -0.00002 -0.00002 2.78435 R9 2.53894 0.00004 0.00000 0.00008 0.00008 2.53902 R10 2.54489 0.00007 0.00000 0.00009 0.00010 2.54499 R11 2.05985 0.00000 0.00000 0.00002 0.00002 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03991 0.00002 0.00000 0.00005 0.00005 2.03996 R14 2.04087 -0.00001 0.00000 -0.00005 -0.00005 2.04082 R15 2.04090 -0.00002 0.00000 -0.00008 -0.00008 2.04082 R16 2.03987 0.00003 0.00000 0.00009 0.00009 2.03996 A1 2.10625 -0.00001 0.00000 -0.00002 -0.00002 2.10623 A2 2.12936 0.00001 0.00000 0.00006 0.00006 2.12942 A3 2.04758 0.00000 0.00000 -0.00004 -0.00004 2.04754 A4 2.13214 0.00000 0.00000 0.00007 0.00005 2.13219 A5 2.12052 0.00000 0.00000 -0.00004 -0.00003 2.12049 A6 2.03052 0.00000 0.00000 -0.00003 -0.00002 2.03050 A7 2.04469 0.00000 0.00000 0.00009 0.00006 2.04476 A8 2.09618 0.00000 0.00000 -0.00009 -0.00007 2.09611 A9 2.14231 0.00000 0.00000 0.00000 0.00001 2.14232 A10 2.04469 0.00001 0.00000 0.00009 0.00006 2.04476 A11 2.14230 0.00000 0.00000 0.00001 0.00002 2.14232 A12 2.09619 0.00000 0.00000 -0.00010 -0.00008 2.09611 A13 2.13214 0.00000 0.00000 0.00007 0.00006 2.13219 A14 2.03052 0.00000 0.00000 -0.00003 -0.00002 2.03050 A15 2.12053 0.00000 0.00000 -0.00005 -0.00004 2.12049 A16 2.10624 -0.00001 0.00000 -0.00001 -0.00001 2.10623 A17 2.04758 -0.00001 0.00000 -0.00004 -0.00004 2.04754 A18 2.12936 0.00001 0.00000 0.00005 0.00005 2.12942 A19 2.15348 0.00000 0.00000 -0.00006 -0.00006 2.15342 A20 2.15873 -0.00001 0.00000 -0.00006 -0.00006 2.15867 A21 1.97097 0.00001 0.00000 0.00012 0.00012 1.97110 A22 2.15873 -0.00001 0.00000 -0.00007 -0.00007 2.15867 A23 2.15350 0.00000 0.00000 -0.00008 -0.00008 2.15342 A24 1.97095 0.00001 0.00000 0.00014 0.00014 1.97110 D1 -0.00101 0.00000 0.00000 0.00063 0.00063 -0.00038 D2 -3.14084 -0.00001 0.00000 -0.00065 -0.00065 -3.14148 D3 3.14017 0.00001 0.00000 0.00098 0.00098 3.14115 D4 0.00034 0.00000 0.00000 -0.00029 -0.00029 0.00005 D5 -0.00686 0.00000 0.00000 0.00463 0.00463 -0.00223 D6 3.13471 0.00000 0.00000 0.00471 0.00471 3.13941 D7 3.13512 -0.00001 0.00000 0.00429 0.00429 3.13941 D8 -0.00649 0.00000 0.00000 0.00437 0.00437 -0.00213 D9 0.01622 0.00000 0.00000 -0.01095 -0.01095 0.00526 D10 -3.12351 0.00000 0.00000 -0.01221 -0.01221 -3.13572 D11 -3.12706 0.00001 0.00000 -0.00974 -0.00974 -3.13680 D12 0.01640 0.00001 0.00000 -0.01099 -0.01099 0.00541 D13 -0.02323 0.00000 0.00000 0.01580 0.01580 -0.00743 D14 3.11615 0.00000 0.00000 0.01739 0.01739 3.13353 D15 3.11644 0.00000 0.00000 0.01709 0.01709 3.13353 D16 -0.02737 0.00000 0.00000 0.01868 0.01868 -0.00869 D17 -0.00175 0.00000 0.00000 0.00105 0.00105 -0.00070 D18 3.13952 -0.00002 0.00000 0.00117 0.00117 3.14069 D19 -3.14136 0.00000 0.00000 -0.00028 -0.00028 3.14155 D20 -0.00010 -0.00002 0.00000 -0.00015 -0.00015 -0.00025 D21 0.01676 0.00000 0.00000 -0.01149 -0.01149 0.00526 D22 -3.12613 -0.00001 0.00000 -0.01067 -0.01067 -3.13680 D23 -3.12268 0.00000 0.00000 -0.01304 -0.01304 -3.13572 D24 0.01762 -0.00001 0.00000 -0.01221 -0.01221 0.00541 D25 -0.00086 0.00000 0.00000 0.00061 0.00061 -0.00025 D26 3.14144 0.00000 0.00000 0.00011 0.00011 3.14155 D27 3.13845 0.00001 0.00000 0.00224 0.00224 3.14069 D28 -0.00244 0.00000 0.00000 0.00174 0.00174 -0.00070 D29 -0.00157 0.00000 0.00000 0.00119 0.00119 -0.00038 D30 3.14005 0.00000 0.00000 0.00111 0.00111 3.14115 D31 3.14138 0.00001 0.00000 0.00032 0.00032 -3.14148 D32 -0.00018 0.00000 0.00000 0.00024 0.00024 0.00005 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.034549 0.001800 NO RMS Displacement 0.011541 0.001200 NO Predicted change in Energy=-7.219962D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RPM6|ZDO|C8H8|ST3515|24-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.7586958175,0.8798286464,-0.0616276278|C,-3.61 17093344,0.6126734353,0.5915589953|C,-2.513163549,1.5906331732,0.67960 78898|C,-2.7265145445,2.9115267805,0.029749364|C,-4.005889398,3.117019 0539,-0.6716433582|C,-4.9600019557,2.1676220181,-0.7153955249|H,-1.212 2027304,0.3177002067,1.799238329|H,-5.5682494025,0.1547755251,-0.12617 30642|H,-3.4468346729,-0.3455642328,1.0842520695|C,-1.3781040916,1.272 7982666,1.3243455908|C,-1.8121523251,3.8952821866,0.0657221376|H,-4.14 21679006,4.084100453,-1.1557248543|H,-5.9050025061,2.3227532942,-1.233 2290792|H,-0.8582561093,3.8085238572,0.5646722745|H,-1.9560099064,4.85 73572939,-0.4021805705|H,-0.5370088762,1.943121922,1.4222754283||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0872906|RMSD=2.031e-009|RMSF=2.612e -005|ZeroPoint=0.124084|Thermal=0.1312183|Dipole=-0.0880424,-0.0286287 ,-0.0292565|DipoleDeriv=-0.3092561,-0.0147867,-0.0702781,-0.0224016,-0 .0032234,-0.069219,-0.0692578,-0.0676432,-0.1469411,-0.0791086,0.09012 62,0.0165928,0.0584914,-0.2808902,0.0609683,0.0283132,0.0787554,-0.221 1842,0.0680919,0.044366,-0.0346979,0.2256495,0.1047109,0.1069912,-0.11 2562,0.0191556,0.044079,0.1494406,-0.0129563,0.0248929,-0.1956307,-0.0 59438,-0.022195,0.1040206,0.0614887,0.1268656,-0.0712671,0.0244118,0.0 524532,0.0579225,-0.3032319,0.0715744,0.0388141,0.0595438,-0.2066677,- 0.2753803,-0.1223152,-0.0115907,-0.1152994,-0.0718338,-0.0846902,-0.01 1908,-0.0881892,-0.1122234,0.1552725,-0.0363978,0.0008693,-0.1235823,0 .2805642,-0.0935992,0.0375922,-0.0550022,0.2275327,0.239491,0.056348,0 .013375,0.1406816,0.1592869,0.0653454,-0.0226646,0.0255635,0.1362882,0 .082123,-0.0255036,-0.0241268,-0.0399561,0.2615542,-0.0630333,-0.01750 28,-0.0569146,0.1749857,-0.5021468,0.1121562,-0.0655774,-0.0096769,-0. 4099556,-0.024983,-0.0144198,0.0312583,-0.478065,-0.4596924,-0.1291618 ,0.0523041,-0.0077269,-0.4921547,0.0093444,0.0015958,-0.0481386,-0.438 3217,0.0887875,-0.0561663,-0.0095032,-0.0421791,0.2500807,-0.0597834,- 0.0156555,-0.0673073,0.1797963,0.2770167,0.0251253,0.0461071,-0.059270 3,0.0802564,0.0055792,0.0821619,0.0452153,0.1777975,0.2443462,0.136875 9,-0.0306271,-0.0036046,0.0899491,0.0401477,0.0276296,0.1099868,0.1624 322,0.1276771,-0.0371619,-0.0143315,0.0487257,0.3391538,-0.0383345,-0. 0498492,-0.0807849,0.1965338,0.26448,-0.0549952,0.0540923,0.0878164,0. 0551553,0.0958766,-0.0063494,0.0329863,0.1770893|Polar=92.4288269,13.7 858537,91.4111677,31.31857,-25.9719034,38.3800317|HyperPolar=-36.71345 ,-6.1101017,-14.3206959,-13.2732498,-10.662359,1.7306179,-2.4673464,-9 .0223965,-0.127186,-6.7986838|PG=C01 [X(C8H8)]|NImag=0||0.68430935,-0. 00210342,0.50228232,0.25813189,-0.16011658,0.32612062,-0.41597850,0.06 241471,-0.19488699,0.71097051,0.09090912,-0.08689182,0.05509168,0.0054 6121,0.47205472,-0.20722305,0.04173258,-0.17307218,0.26619949,-0.14315 657,0.32252103,-0.05330483,-0.00984692,-0.02340320,-0.15037109,-0.0981 1984,0.00418514,0.74101310,-0.01443236,0.00751863,-0.00734193,-0.09857 273,-0.15771906,-0.00705496,-0.00118034,0.53476707,-0.02132358,-0.0053 7931,-0.00158903,0.00410690,-0.00699461,-0.06360428,0.26991474,-0.1627 8829,0.33716247,-0.00709676,0.00295886,-0.00283423,0.00492123,-0.01891 865,0.00725614,-0.06539551,0.03418434,-0.01247005,0.65587140,-0.003221 35,0.00077373,-0.00349158,-0.01002395,-0.03343909,0.01210091,0.0120220 3,-0.19760118,0.05938503,0.21991753,0.68741822,-0.00027966,-0.00037525 ,-0.00370781,0.00374031,0.00822647,0.00477576,-0.00342503,0.06968818,- 0.09973737,0.15402625,-0.11780860,0.26958019,0.01286254,-0.02964346,0. 01597186,-0.00929242,0.00005012,-0.00458317,-0.00624567,0.01473181,-0. 01247982,-0.19556777,0.04038844,-0.07794658,0.63475635,-0.01574493,-0. 05606007,0.01940840,-0.00465329,-0.00576392,0.00048201,0.02350389,-0.0 1043620,0.01824835,0.03996931,-0.06294396,0.01707130,0.22579509,0.6229 8572,0.00999568,0.01279889,0.00533030,-0.00262246,0.00267713,-0.001927 05,-0.01587828,0.01400713,-0.00705964,-0.07806361,0.01723711,-0.113172 91,0.14066443,-0.10277161,0.24779378,-0.06933163,0.04329946,-0.0199431 0,-0.00617581,0.02790483,-0.01784647,-0.00615420,0.00009414,-0.0011448 4,-0.04836093,-0.02343287,-0.01594729,-0.31022795,-0.25394960,-0.01025 485,0.61262585,0.00656382,-0.22361014,0.07120750,0.04183301,-0.0166679 6,0.02952008,-0.00621222,-0.00122614,-0.00380466,-0.02788838,-0.001788 92,-0.01016052,-0.22551558,-0.30350322,-0.00119299,0.20816757,0.646348 28,-0.00404389,0.08856299,-0.10727917,-0.02385668,0.02300514,-0.015023 19,0.00153398,-0.00106895,-0.00265013,-0.01399651,-0.00780452,0.002774 95,-0.02254346,-0.01472508,-0.06221434,0.13708167,-0.12198786,0.253739 96,0.00017345,0.00013231,0.00004919,-0.00188387,0.00101607,0.00044564, -0.01045333,0.02571971,-0.01842115,-0.00069063,-0.00103749,-0.00366374 ,-0.00019389,0.00041744,-0.00000984,-0.00005514,0.00009821,0.00001998, 0.05062573,-0.00045875,-0.00029377,-0.00011029,0.00105844,-0.00002428, -0.00113147,0.01202540,-0.01085594,0.01270806,-0.00038177,0.00060450,0 .00311672,0.00002389,-0.00011607,-0.00018380,0.00003781,-0.00019166,0. 00001862,-0.03360209,0.21536533,0.00029571,0.00013855,0.00002796,0.000 41635,-0.00115090,-0.00316468,-0.01269305,0.01886093,-0.00709604,-0.00 391454,0.00279851,0.00547080,0.00016240,-0.00004083,-0.00047510,0.0000 5203,0.00005762,-0.00019826,0.02729515,-0.09645776,0.07399390,-0.13758 186,-0.09070168,-0.00537942,-0.03547457,-0.01654208,-0.01224129,-0.000 60072,-0.00104160,-0.00386232,0.00007127,0.00015347,0.00002400,0.00010 825,0.00059527,-0.00077153,0.00266622,-0.00646381,0.00072978,0.0000168 6,0.00004959,-0.00019526,0.17138593,-0.09068841,-0.11728528,-0.0098273 5,-0.00462861,0.00465639,-0.00158016,-0.00078550,0.00054130,0.00311813 ,0.00013966,0.00011820,-0.00003785,0.00065601,-0.00192452,0.00167220,- 0.01821075,-0.03124521,0.00811266,-0.00011809,0.00022251,0.00002037,0. 11252240,0.14518137,-0.00540956,-0.00979792,-0.04036992,-0.01737146,-0 .00718416,0.00096823,-0.00395265,0.00299000,0.00543482,0.00003233,-0.0 0001803,-0.00010238,-0.00079515,0.00165526,0.00011544,0.00582923,0.013 57722,0.00392513,-0.00011569,0.00009291,0.00029127,0.02070543,-0.00036 144,0.03280988,-0.01122740,0.02417277,-0.01879427,-0.03884641,0.025102 49,-0.00953360,-0.00041222,-0.02185699,0.00600889,-0.00162179,-0.00144 158,-0.00070702,-0.00006183,-0.00010104,0.00003170,-0.00084539,-0.0007 5246,-0.00401141,-0.00076384,-0.00030702,-0.00041897,-0.00084484,0.000 88272,0.00040445,0.05620589,0.01227979,-0.01079332,0.01326080,0.025688 13,-0.17788678,0.07110017,-0.01092856,-0.02878324,0.01044906,-0.001994 21,-0.00038331,-0.00021693,0.00002708,0.00041860,-0.00018813,-0.000581 58,0.00110437,0.00290422,-0.00049054,0.00033354,-0.00015928,0.00079802 ,0.00047966,-0.00093352,-0.02457540,0.21749670,-0.01369117,0.01887223, -0.00805479,-0.00969527,0.07083261,-0.07694769,0.00116237,0.00531240,0 .00527986,-0.00049969,0.00003527,0.00100220,0.00001676,-0.00022435,0.0 0006905,-0.00409470,0.00277940,0.00529692,-0.00033715,-0.00008660,0.00 034223,0.00044105,-0.00089568,-0.00193341,0.02641999,-0.09615805,0.076 47771,0.00219293,-0.00592266,0.00318462,-0.05614785,-0.01590429,-0.021 68675,-0.41742733,0.09912851,-0.20347161,-0.00669204,0.02842743,-0.016 93974,-0.00158596,-0.00025509,-0.00110076,0.00108435,0.00304111,-0.000 82396,-0.03893849,0.02661869,-0.01032800,-0.00011557,0.00045745,-0.000 15987,-0.00152217,-0.00086837,-0.00010120,0.67172081,-0.00348246,-0.00 112891,-0.00079611,-0.01631034,0.00612115,-0.00719570,0.09769009,-0.09 414381,0.05920417,0.02349296,-0.01863356,0.02035828,0.00091209,-0.0021 7693,0.00171930,0.00033973,-0.00114375,0.00069891,0.02421690,-0.186559 93,0.07199632,-0.00008275,0.00023728,-0.00026966,-0.00122204,-0.001058 72,-0.00029525,-0.03819559,0.41477799,0.00208912,-0.00186481,0.0026066 2,-0.02152200,-0.00706893,-0.00028259,-0.20282319,0.05977540,-0.174376 46,-0.01499988,0.02278584,-0.01133513,-0.00153389,0.00115336,-0.000351 52,0.00031057,0.00190362,-0.00058351,-0.00931934,0.07306648,-0.0755936 7,0.00010227,-0.00000201,-0.00020969,0.00002527,-0.00011819,-0.0003462 8,0.26123005,-0.13750254,0.30265759,0.00169529,-0.00149878,0.00138722, -0.00124970,-0.00015455,-0.00088789,0.00774856,-0.01828837,0.00882986, -0.29306428,-0.24796622,-0.01139241,-0.05218015,-0.02452066,-0.0181654 5,-0.00079311,0.00541021,-0.00308420,0.00000266,0.00036027,0.00001505, -0.00001213,0.00002497,0.00004569,0.00009582,0.00039050,-0.00004434,-0 .00222215,0.00296417,-0.00285380,0.56547373,0.00116971,-0.00241293,0.0 0162750,-0.00134136,-0.00291209,0.00100289,-0.01326786,-0.04727840,0.0 1496230,-0.24659408,-0.33190578,-0.00616634,-0.02414885,0.00035190,-0. 00908559,0.00302318,0.00498103,-0.00035204,-0.00021408,0.00028190,-0.0 0032374,0.00015441,0.00016954,-0.00005750,-0.00046668,-0.00034785,-0.0 0012426,-0.00322053,-0.00490447,0.00101581,0.24235947,0.60822086,0.000 28614,0.00032261,0.00007474,-0.00043421,0.00150847,0.00004741,0.006801 55,0.01279780,0.00287020,-0.01197741,-0.00693323,-0.06091547,-0.018299 04,-0.00931496,0.00152159,-0.00204293,0.00087881,-0.00051730,0.0002663 4,-0.00011699,-0.00026461,-0.00000495,-0.00011615,-0.00008971,0.000307 14,0.00026221,-0.00012775,-0.00037275,0.00387475,-0.00033364,0.1120957 0,-0.08137390,0.21539576,-0.00011567,-0.00266458,-0.00292034,-0.000014 81,-0.00004563,0.00003200,-0.00214778,-0.00035615,-0.00148079,-0.01098 437,0.02122244,-0.01781755,-0.03774663,0.02245714,-0.00786612,0.000336 00,-0.02267675,0.00685877,-0.00005151,-0.00000356,-0.00014424,0.000044 32,-0.00022838,0.00032964,-0.00015306,0.00021654,0.00028731,0.00000887 ,0.00063768,-0.00018362,-0.00190590,0.00040792,-0.00089581,0.05384361, -0.00285909,-0.00032945,0.00243062,-0.00016766,0.00036783,-0.00025766, 0.00019587,0.00073579,0.00031717,0.01033274,-0.00675254,0.01091943,0.0 2186394,-0.17996979,0.07035320,-0.01078566,-0.03469970,0.01270741,0.00 001221,-0.00003160,0.00013683,0.00007153,-0.00038423,0.00001363,0.0001 1861,-0.00031555,-0.00021620,-0.00021262,-0.00017579,-0.00008820,0.000 04387,-0.00019236,-0.00007311,-0.01809109,0.22178224,-0.00281195,0.002 48241,0.00600099,0.00004192,-0.00020380,0.00007279,-0.00168817,0.00006 380,0.00040906,-0.01299930,0.01616332,-0.00617840,-0.00769044,0.070592 60,-0.07596434,0.00174033,0.00710571,0.00428869,-0.00015573,0.00012743 ,0.00014974,0.00019829,-0.00014179,-0.00028341,0.00031934,-0.00017227, -0.00072204,0.00016136,0.00031878,-0.00021284,-0.00075996,0.00007315,- 0.00082853,0.02290329,-0.09502715,0.07455322,-0.00650838,0.00977142,-0 .01071131,0.00038064,-0.00014086,-0.00033701,0.00013745,-0.00006281,0. 00015224,-0.00007699,-0.00223933,-0.00314920,-0.03344298,-0.01006936,- 0.01444672,-0.17486441,0.02420874,-0.07380431,0.00000234,0.00004827,-0 .00005505,0.00063104,-0.00000743,0.00025954,-0.00008111,0.00015333,0.0 0010447,0.00004219,-0.00013531,0.00013839,-0.00001357,0.00009622,0.000 07207,-0.00044789,-0.00035811,0.00115006,0.21455493,0.02146576,-0.0121 1513,0.01855643,-0.00019501,-0.00246879,0.00150014,-0.00004210,-0.0000 1800,-0.00006370,-0.00250244,-0.00045682,0.00272500,-0.02197566,0.0009 0854,-0.00827129,0.02422207,-0.03869950,0.01010698,-0.00001600,-0.0000 2510,0.00003577,0.00055064,-0.00044255,0.00049560,0.00046074,-0.000120 74,0.00006915,-0.00000625,0.00005967,-0.00008584,-0.00044495,-0.000008 78,-0.00032255,-0.00044203,-0.00036929,-0.00114807,-0.02117185,0.05377 002,-0.01576653,0.01293995,-0.00603037,-0.00032010,0.00153722,0.000387 33,0.00013720,-0.00006277,-0.00003239,-0.00305268,0.00283263,0.0059091 2,-0.00932409,-0.00264496,0.00268458,-0.07379459,0.01015243,-0.0816733 7,-0.00002645,0.00006658,0.00003408,0.00001363,0.00023020,-0.00000235, -0.00003450,-0.00006339,-0.00042144,0.00008803,-0.00014557,-0.00003415 ,0.00033745,-0.00005995,-0.00006552,0.00118587,-0.00110794,-0.00148137 ,0.10053790,-0.02346245,0.08105228,0.00002289,-0.00020911,-0.00005785, 0.00001449,0.00024762,-0.00014557,-0.00107775,-0.00069771,0.00139402,- 0.03142293,-0.01105968,-0.01391048,0.00011046,-0.00259925,-0.00307104, 0.00004266,0.00012478,0.00006654,0.00005773,-0.00036248,0.00003089,-0. 00002676,-0.00004806,0.00000500,0.00002390,-0.00006726,0.00008080,-0.0 0043647,-0.00028983,-0.00007999,-0.18368295,0.01490500,-0.07507013,0.0 0005722,0.00004425,0.00004786,-0.00032205,0.00012831,0.00019585,0.2208 5185,0.00009462,0.00022398,0.00008112,0.00001363,0.00007496,0.00001488 ,-0.00052474,-0.00127153,-0.00109743,-0.02437514,-0.00002867,-0.009044 12,-0.00251821,-0.00051583,0.00257000,-0.00045977,0.00012569,-0.000356 49,0.00005053,0.00015375,0.00008066,-0.00003665,-0.00003994,0.00000263 ,0.00004535,0.00003626,-0.00002989,-0.00050775,-0.00194673,0.00053569, 0.01637388,-0.03630136,0.00572057,0.00006346,-0.00007076,0.00002753,0. 00011278,-0.00016714,-0.00021174,-0.00486901,0.04305014,-0.00017466,-0 .00006429,0.00027495,-0.00005370,0.00013157,0.00000274,0.00133119,-0.0 0118678,-0.00217163,-0.00836651,-0.00247490,0.00369257,-0.00310693,0.0 0252601,0.00608325,0.00029295,-0.00005543,-0.00004583,-0.00012936,-0.0 0010703,0.00029535,-0.00000222,-0.00000455,0.00000942,0.00003513,-0.00 008400,-0.00003195,0.00000012,0.00055911,-0.00029911,-0.07573268,0.004 95656,-0.08062172,0.00004798,0.00000533,-0.00006146,0.00018290,-0.0002 2764,-0.00063758,0.09889685,-0.01138174,0.07404046,-0.00004242,-0.0000 0183,0.00007580,-0.00011518,-0.00022995,0.00031817,0.00008719,-0.00206 206,-0.00319170,0.00169892,-0.02289071,0.00712399,-0.00138334,-0.00059 886,0.00144867,0.00001390,0.00000957,0.00002589,-0.00008143,0.00016329 ,0.00017738,0.00001625,0.00000856,-0.00003268,-0.00001134,-0.00010644, -0.00009118,0.00002342,0.00023807,0.00011040,-0.03908261,0.02665894,-0 .01020840,-0.00073321,-0.00030115,-0.00046112,0.00005736,-0.00005790,- 0.00013832,-0.00483586,0.01603075,-0.01319255,0.04438203,0.00006313,-0 .00021724,0.00004401,0.00013959,-0.00029717,-0.00004748,-0.00272723,-0 .00057112,0.00240967,-0.00934258,-0.03487097,0.01260613,-0.00063927,-0 .00115377,-0.00142459,0.00058585,0.00002242,0.00024574,0.00009301,-0.0 0032837,-0.00005758,-0.00005577,-0.00005238,0.00002852,-0.00009033,-0. 00010265,0.00011524,-0.00030085,0.00021148,-0.00038926,0.02429039,-0.1 8646127,0.07206678,-0.00047617,0.00033692,-0.00018651,-0.00022047,0.00 015020,-0.00000829,0.00512872,-0.00390089,0.00769394,-0.01665772,0.226 97172,0.00003928,0.00001872,-0.00018539,0.00016873,-0.00026214,-0.0003 7273,-0.00292685,0.00269527,0.00586855,0.00152720,0.00602216,0.0047676 0,0.00147393,-0.00139709,-0.00253497,-0.00020600,-0.00004775,-0.000128 68,0.00018209,-0.00003229,-0.00047686,-0.00000391,0.00005905,0.0000474 5,-0.00010263,0.00010652,0.00018062,0.00032657,-0.00007542,-0.00021494 ,-0.00922657,0.07323465,-0.07555209,-0.00038708,-0.00008912,0.00030819 ,-0.00006299,0.00007898,0.00032307,-0.00867792,0.01297552,-0.00090201, 0.01810116,-0.09320641,0.06863414,-0.00006910,-0.00015831,0.00013022,- 0.00073671,-0.00063535,-0.00395172,-0.03539541,-0.01530623,-0.01256128 ,-0.00158791,0.00118078,0.00026499,0.00009087,-0.00024621,0.00011051,0 .00003903,0.00005296,-0.00015322,0.00223341,-0.00526969,-0.00069546,-0 .00028373,0.00002356,0.00022586,0.00006570,0.00005909,0.00004209,-0.14 998477,-0.09077463,-0.01069025,-0.00081002,0.00047930,-0.00052430,0.00 001085,0.00009250,0.00000441,-0.00004850,0.00002669,-0.00003851,0.0006 2374,0.00050606,-0.00002853,0.00000634,0.00020981,-0.00022464,0.185846 29,0.00044419,0.00033848,-0.00002375,-0.00071582,0.00079610,0.00296998 ,-0.00180153,0.00634275,-0.00067401,0.00100164,-0.00010994,-0.00090183 ,-0.00000730,-0.00010035,0.00008285,-0.00025419,0.00019448,-0.00006730 ,-0.01627812,-0.01853489,0.00406419,0.00002919,-0.00023210,-0.00023363 ,0.00003138,-0.00007703,0.00001403,-0.09227959,-0.10953516,-0.01311615 ,0.00065558,-0.00127940,0.00081891,-0.00002114,0.00006795,-0.00007536, 0.00001472,0.00000333,0.00000785,-0.00037625,0.00057789,-0.00028594,-0 .00020219,0.00026309,-0.00008088,0.10975961,0.12128477,-0.00011397,-0. 00027058,-0.00014687,-0.00391064,0.00301055,0.00561871,-0.01827586,-0. 00668668,0.00129202,0.00033277,-0.00083009,-0.00282323,0.00001349,-0.0 0001880,0.00010166,-0.00003273,0.00006759,0.00028828,0.00392053,0.0090 2914,0.00666330,0.00024652,-0.00024574,-0.00061099,0.00005047,0.000010 56,-0.00006364,-0.01000640,-0.01244963,-0.04108987,-0.00056423,0.00067 081,-0.00059300,0.00005109,-0.00002435,-0.00005057,-0.00003078,0.00001 339,-0.00001211,0.00029501,0.00011295,0.00037280,-0.00006518,0.0001096 9,0.00023740,0.02808974,0.00750133,0.03081635||0.00005245,-0.00000284, 0.00002887,-0.00005529,0.00001935,-0.00000100,0.00004737,-0.00002713,0 .00003250,0.00002712,0.00002235,-0.00002592,-0.00005234,-0.00003150,0. 00001171,0.00004398,0.00003892,0.00000966,0.00000316,0.00001533,-0.000 01029,0.00000890,-0.00000636,-0.00000024,0.00000079,-0.00000023,-0.000 01257,-0.00006304,-0.00001051,-0.00004885,-0.00005184,-0.00001334,-0.0 0001852,0.00000327,-0.00000930,-0.00001011,0.00000480,0.00000747,-0.00 000122,0.00001640,0.00000946,0.00001116,0.00001004,-0.00002098,0.00001 298,0.00000423,0.00000930,0.00002185|||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:12:42 2018.