Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4996. 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=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.12693 -1.25387 0. C -1.73177 -1.25387 0. C -1.03424 -0.04612 0. C -1.73189 1.16239 -0.0012 C -3.12672 1.16231 -0.00168 C -3.82432 -0.04589 -0.00068 H -3.67669 -2.20619 0.00045 H -1.18227 -2.20638 0.00132 H -3.67684 2.11459 -0.00263 H -4.92392 -0.04571 -0.00086 C -0.96139 2.49578 -0.00128 H 0.10861 2.49325 -0.00042 C 0.50576 -0.04601 0.00089 H 1.03899 -0.97367 0.0015 H -1.42864 3.31326 -0.00209 H 0.97973 0.76761 0.00089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,13) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,11) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,15) 0.9416 estimate D2E/DX2 ! ! R15 R(13,14) 1.07 estimate D2E/DX2 ! ! R16 R(13,16) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,13) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(4,11,12) 119.8865 estimate D2E/DX2 ! ! A20 A(4,11,15) 120.2269 estimate D2E/DX2 ! ! A21 A(12,11,15) 119.8865 estimate D2E/DX2 ! ! A22 A(3,13,14) 119.8865 estimate D2E/DX2 ! ! A23 A(3,13,16) 120.2269 estimate D2E/DX2 ! ! A24 A(14,13,16) 119.8865 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,13) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9964 estimate D2E/DX2 ! ! D15 D(13,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(13,3,4,11) -0.0151 estimate D2E/DX2 ! ! D17 D(2,3,13,14) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,13,16) 180.0 estimate D2E/DX2 ! ! D19 D(4,3,13,14) -179.9813 estimate D2E/DX2 ! ! D20 D(4,3,13,16) 0.0187 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -179.9563 estimate D2E/DX2 ! ! D24 D(11,4,5,9) 0.0311 estimate D2E/DX2 ! ! D25 D(3,4,11,12) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 180.0 estimate D2E/DX2 ! ! D27 D(5,4,11,12) 179.9694 estimate D2E/DX2 ! ! D28 D(5,4,11,15) -0.0306 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126935 -1.253870 0.000000 2 6 0 -1.731775 -1.253870 0.000000 3 6 0 -1.034237 -0.046119 0.000000 4 6 0 -1.731891 1.162390 -0.001199 5 6 0 -3.126716 1.162312 -0.001678 6 6 0 -3.824317 -0.045894 -0.000682 7 1 0 -3.676694 -2.206187 0.000450 8 1 0 -1.182267 -2.206383 0.001315 9 1 0 -3.676838 2.114593 -0.002631 10 1 0 -4.923921 -0.045711 -0.000862 11 6 0 -0.961387 2.495778 -0.001282 12 1 0 0.108610 2.493255 -0.000419 13 6 0 0.505763 -0.046007 0.000888 14 1 0 1.038994 -0.973673 0.001504 15 1 0 -1.428644 3.313262 -0.002089 16 1 0 0.979730 0.767606 0.000890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 4.330065 3.827971 2.542941 1.540000 2.542987 12 H 4.950727 4.174681 2.784693 2.271265 3.498391 13 C 3.828241 2.542737 1.540000 2.543093 3.828178 14 H 4.175341 2.784901 2.271265 3.498653 4.681408 15 H 4.872668 4.577182 3.382455 2.172144 2.740445 16 H 4.577233 3.382103 2.172144 2.740209 4.125372 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 2.165516 4.320781 4.989362 0.000000 10 H 1.099604 2.494641 4.320704 2.494420 0.000000 11 C 3.828376 5.429675 4.707347 2.742076 4.707530 12 H 4.681366 6.034341 4.873701 3.804340 5.636729 13 C 4.330080 4.707369 2.741654 4.707691 5.429684 14 H 4.951017 4.874095 2.540388 5.637062 6.034689 15 H 4.125916 5.959703 5.525142 2.547780 4.847645 16 H 4.872438 5.525009 3.676798 4.847475 5.959411 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.934826 2.570133 0.000000 14 H 4.004825 3.589597 1.070000 0.000000 15 H 0.941600 1.742287 3.876420 4.946419 0.000000 16 H 2.598946 1.933059 0.941600 1.742287 3.504375 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 1.883122 0.708038 0.000095 2 6 0 0.669633 1.396454 -0.000464 3 6 0 -0.533017 0.690158 -0.000058 4 6 0 -0.522525 -0.705229 -0.000290 5 6 0 0.690711 -1.393413 -0.000210 6 6 0 1.893640 -0.686752 0.000379 7 1 0 2.831197 1.265080 0.000224 8 1 0 0.661680 2.496080 0.000089 9 1 0 0.699313 -2.493140 -0.000401 10 1 0 2.849969 -1.229490 0.000640 11 6 0 -1.850634 -1.484798 0.000076 12 1 0 -2.780055 -0.954633 0.000508 13 6 0 -1.872540 1.449946 0.000213 14 1 0 -1.878597 2.519929 0.000088 15 1 0 -1.847593 -2.426394 -0.000080 16 1 0 -2.686252 0.976148 0.000488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3328841 2.2385190 1.3391106 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 186.3579534248 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) = 0.178365895239 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0072 ********************************************************************** 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 -- -1.10178 -0.99155 -0.97024 -0.87672 -0.86399 Alpha occ. eigenvalues -- -0.77569 -0.73549 -0.62786 -0.60008 -0.56761 Alpha occ. eigenvalues -- -0.52193 -0.51448 -0.51305 -0.50752 -0.49397 Alpha occ. eigenvalues -- -0.44144 -0.44002 -0.37962 -0.37833 -0.28240 Alpha virt. eigenvalues -- -0.05960 0.02531 0.02673 0.09672 0.13500 Alpha virt. eigenvalues -- 0.14598 0.16894 0.17496 0.17870 0.18349 Alpha virt. eigenvalues -- 0.18689 0.20320 0.21095 0.21947 0.22119 Alpha virt. eigenvalues -- 0.22588 0.22810 0.22964 0.26249 0.26799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137400 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172029 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.967860 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.973343 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167897 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140812 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851415 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844368 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843871 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851034 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.297225 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850197 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.305057 0.000000 0.000000 0.000000 14 H 0.000000 0.854925 0.000000 0.000000 15 H 0.000000 0.000000 0.872824 0.000000 16 H 0.000000 0.000000 0.000000 0.869743 Mulliken charges: 1 1 C -0.137400 2 C -0.172029 3 C 0.032140 4 C 0.026657 5 C -0.167897 6 C -0.140812 7 H 0.148585 8 H 0.155632 9 H 0.156129 10 H 0.148966 11 C -0.297225 12 H 0.149803 13 C -0.305057 14 H 0.145075 15 H 0.127176 16 H 0.130257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011185 2 C -0.016397 3 C 0.032140 4 C 0.026657 5 C -0.011768 6 C 0.008154 11 C -0.020246 13 C -0.029725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4818 Y= 0.1247 Z= 0.0009 Tot= 0.4977 N-N= 1.863579534248D+02 E-N=-3.224059237934D+02 KE=-2.478567639107D+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 0.043060596 -0.037172571 0.000009089 2 6 -0.045050466 -0.043197207 0.000125363 3 6 0.172169668 -0.005070593 0.000045375 4 6 0.086637492 0.148868459 0.000009451 5 6 -0.059702179 -0.017213783 0.000011651 6 6 -0.010643221 0.055880515 -0.000090119 7 1 0.002688276 0.004534944 -0.000001959 8 1 -0.002510395 0.004507119 -0.000048414 9 1 0.002632631 -0.004391838 0.000006981 10 1 0.005284038 0.000070020 0.000009445 11 6 -0.034256788 -0.163444352 0.000052136 12 1 -0.000156756 -0.002377151 -0.000003557 13 6 -0.158622617 -0.060327831 -0.000070540 14 1 -0.003350365 -0.001130012 0.000002079 15 1 -0.034532751 0.060681657 -0.000058446 16 1 0.036352838 0.059782624 0.000001464 ------------------------------------------------------------------- Cartesian Forces: Max 0.172169668 RMS 0.054034964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125620284 RMS 0.026561000 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01539 Eigenvalues --- 0.01590 0.02152 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22493 0.24487 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.33709 0.33720 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.42224 Eigenvalues --- 0.42380 0.46412 0.46453 0.46466 0.46497 Eigenvalues --- 0.59627 0.59627 RFO step: Lambda=-1.10668727D-01 EMin= 2.36824090D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.04047023 RMS(Int)= 0.00050545 Iteration 2 RMS(Cart)= 0.00092045 RMS(Int)= 0.00001014 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.02468 0.00000 -0.02656 -0.02657 2.60990 R2 2.63584 0.04218 0.00000 0.04188 0.04186 2.67770 R3 2.07796 -0.00527 0.00000 -0.00703 -0.00703 2.07093 R4 2.63562 0.04157 0.00000 0.04406 0.04407 2.67969 R5 2.07805 -0.00516 0.00000 -0.00688 -0.00688 2.07117 R6 2.63697 0.04780 0.00000 0.05157 0.05159 2.68856 R7 2.91018 -0.12562 0.00000 -0.18949 -0.18949 2.72069 R8 2.63584 0.04136 0.00000 0.04384 0.04385 2.67969 R9 2.91018 -0.12553 0.00000 -0.18935 -0.18935 2.72082 R10 2.63643 -0.02467 0.00000 -0.02656 -0.02657 2.60986 R11 2.07825 -0.00512 0.00000 -0.00683 -0.00683 2.07142 R12 2.07795 -0.00528 0.00000 -0.00704 -0.00704 2.07091 R13 2.02201 -0.00015 0.00000 -0.00019 -0.00019 2.02182 R14 1.77937 0.06982 0.00000 0.05897 0.05897 1.83834 R15 2.02201 -0.00069 0.00000 -0.00085 -0.00085 2.02115 R16 1.77937 0.06996 0.00000 0.05909 0.05909 1.83846 A1 2.09437 0.00747 0.00000 0.00823 0.00820 2.10257 A2 2.09435 -0.00380 0.00000 -0.00425 -0.00424 2.09011 A3 2.09447 -0.00367 0.00000 -0.00398 -0.00396 2.09051 A4 2.09455 0.00071 0.00000 0.00102 0.00102 2.09556 A5 2.09406 -0.00027 0.00000 -0.00033 -0.00033 2.09373 A6 2.09458 -0.00044 0.00000 -0.00069 -0.00069 2.09389 A7 2.09429 -0.00822 0.00000 -0.00929 -0.00926 2.08504 A8 2.09462 -0.00299 0.00000 -0.00712 -0.00713 2.08748 A9 2.09427 0.01121 0.00000 0.01641 0.01639 2.11066 A10 2.09429 -0.00823 0.00000 -0.00932 -0.00929 2.08500 A11 2.09407 0.01191 0.00000 0.01757 0.01756 2.11162 A12 2.09483 -0.00368 0.00000 -0.00825 -0.00827 2.08656 A13 2.09448 0.00076 0.00000 0.00108 0.00108 2.09555 A14 2.09459 -0.00047 0.00000 -0.00073 -0.00073 2.09387 A15 2.09411 -0.00029 0.00000 -0.00035 -0.00035 2.09377 A16 2.09440 0.00751 0.00000 0.00829 0.00826 2.10265 A17 2.09453 -0.00368 0.00000 -0.00398 -0.00397 2.09057 A18 2.09426 -0.00383 0.00000 -0.00431 -0.00429 2.08996 A19 2.09241 -0.00328 0.00000 -0.00724 -0.00724 2.08517 A20 2.09836 0.00176 0.00000 0.00388 0.00388 2.10224 A21 2.09241 0.00152 0.00000 0.00336 0.00336 2.09578 A22 2.09241 -0.00546 0.00000 -0.01204 -0.01204 2.08038 A23 2.09836 0.00390 0.00000 0.00861 0.00861 2.10696 A24 2.09241 0.00155 0.00000 0.00343 0.00343 2.09584 D1 0.00056 -0.00001 0.00000 -0.00006 -0.00006 0.00051 D2 3.14078 0.00003 0.00000 0.00011 0.00010 3.14088 D3 -3.14112 -0.00001 0.00000 -0.00007 -0.00007 -3.14119 D4 -0.00091 0.00002 0.00000 0.00009 0.00009 -0.00081 D5 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D6 3.14140 0.00001 0.00000 0.00003 0.00003 3.14143 D7 -3.14124 0.00000 0.00000 -0.00001 -0.00002 -3.14126 D8 -0.00010 0.00001 0.00000 0.00004 0.00004 -0.00006 D9 -0.00099 0.00003 0.00000 0.00011 0.00011 -0.00088 D10 3.14093 0.00001 0.00000 0.00006 0.00007 3.14099 D11 -3.14120 -0.00001 0.00000 -0.00005 -0.00005 -3.14125 D12 0.00072 -0.00002 0.00000 -0.00010 -0.00010 0.00062 D13 0.00060 -0.00002 0.00000 -0.00007 -0.00007 0.00052 D14 -3.14153 -0.00001 0.00000 -0.00003 -0.00003 -3.14156 D15 -3.14132 -0.00001 0.00000 -0.00003 -0.00003 -3.14135 D16 -0.00026 0.00000 0.00000 0.00002 0.00002 -0.00025 D17 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D18 3.14159 0.00001 0.00000 0.00002 0.00002 -3.14157 D19 -3.14127 -0.00001 0.00000 -0.00004 -0.00004 -3.14131 D20 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D21 0.00023 -0.00001 0.00000 -0.00002 -0.00002 0.00021 D22 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14157 D23 -3.14083 -0.00002 0.00000 -0.00008 -0.00007 -3.14091 D24 0.00054 -0.00001 0.00000 -0.00003 -0.00003 0.00051 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D27 3.14106 0.00001 0.00000 0.00004 0.00004 3.14110 D28 -0.00053 0.00000 0.00000 0.00003 0.00003 -0.00051 D29 -0.00066 0.00001 0.00000 0.00007 0.00007 -0.00059 D30 3.14138 0.00000 0.00000 0.00002 0.00002 3.14140 D31 3.14116 0.00000 0.00000 0.00003 0.00003 3.14118 D32 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.125620 0.000450 NO RMS Force 0.026561 0.000300 NO Maximum Displacement 0.149750 0.001800 NO RMS Displacement 0.040294 0.001200 NO Predicted change in Energy=-5.133297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087953 -1.245722 0.000013 2 6 0 -1.706910 -1.257941 0.000079 3 6 0 -0.985631 -0.037051 0.000038 4 6 0 -1.696184 1.195534 -0.001160 5 6 0 -3.114161 1.183143 -0.001647 6 6 0 -3.795613 -0.018104 -0.000716 7 1 0 -3.640221 -2.192283 0.000429 8 1 0 -1.167956 -2.212288 0.001320 9 1 0 -3.670009 2.127903 -0.002594 10 1 0 -4.891484 -0.021556 -0.000915 11 6 0 -0.997044 2.454193 -0.001280 12 1 0 0.072828 2.462054 -0.000456 13 6 0 0.453889 -0.061416 0.000860 14 1 0 0.959749 -1.003775 0.001486 15 1 0 -1.490784 3.292391 -0.002117 16 1 0 0.964958 0.766401 0.000864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381097 0.000000 3 C 2.425004 1.418033 0.000000 4 C 2.810116 2.453498 1.422727 0.000000 5 C 2.429007 2.817667 2.453470 1.418031 0.000000 6 C 1.416979 2.428966 2.810046 2.424978 1.381076 7 H 1.095892 2.147251 3.419339 3.905968 3.416174 8 H 2.149567 1.096016 2.182865 3.448518 3.913652 9 H 3.423470 3.913784 3.448611 2.182956 1.096148 10 H 2.179750 3.416162 3.905884 3.419247 2.147132 11 C 4.249856 3.779398 2.491270 1.439798 2.469363 12 H 4.872180 4.123812 2.714011 2.175655 3.434023 13 C 3.734598 2.469964 1.439726 2.490530 3.778877 14 H 4.054927 2.678745 2.172340 3.448325 4.623782 15 H 4.810969 4.555462 3.367546 2.106893 2.661631 16 H 4.524901 3.352139 2.109581 2.695521 4.100352 6 7 8 9 10 6 C 0.000000 7 H 2.179726 0.000000 8 H 3.423307 2.472346 0.000000 9 H 2.149681 4.320290 5.009745 0.000000 10 H 1.095876 2.505538 4.320182 2.472282 0.000000 11 C 3.734198 5.345664 4.669610 2.692806 4.614758 12 H 4.595217 5.953955 4.836219 3.757723 5.550920 13 C 4.249723 4.615445 2.693813 4.669011 5.345522 14 H 4.856441 4.751029 2.446964 5.589462 5.933101 15 H 4.033809 5.890818 5.514138 2.470840 4.748369 16 H 4.824778 5.473708 3.663592 4.830798 5.909212 11 12 13 14 15 11 C 0.000000 12 H 1.069901 0.000000 13 C 2.904049 2.552080 0.000000 14 H 3.973234 3.577513 1.069549 0.000000 15 H 0.972808 1.770408 3.876826 4.945924 0.000000 16 H 2.588069 1.916021 0.972869 1.770183 3.522968 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 1.855631 0.716438 0.000081 2 6 0 0.661272 1.409935 -0.000412 3 6 0 -0.569349 0.705387 -0.000044 4 6 0 -0.561206 -0.717317 -0.000255 5 6 0 0.677424 -1.407685 -0.000183 6 6 0 1.863714 -0.700518 0.000336 7 1 0 2.803701 1.266111 0.000177 8 1 0 0.664705 2.505946 0.000069 9 1 0 0.693415 -2.503717 -0.000368 10 1 0 2.817950 -1.239386 0.000572 11 6 0 -1.791259 -1.465641 0.000064 12 1 0 -2.725076 -0.943460 0.000466 13 6 0 -1.808528 1.438357 0.000188 14 1 0 -1.782258 2.507583 0.000074 15 1 0 -1.776560 -2.438338 -0.000097 16 1 0 -2.662074 0.971525 0.000461 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3157374 2.3288818 1.3680215 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 187.2863521661 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000718 Ang= -0.08 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) = 0.123120968239 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0050 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 0.033289509 -0.025616548 0.000005162 2 6 -0.041944606 -0.029498021 0.000103655 3 6 0.114061458 -0.008431086 0.000014972 4 6 0.052879158 0.101413263 0.000011705 5 6 -0.046590553 -0.021445071 0.000010009 6 6 -0.005529535 0.041647404 -0.000072794 7 1 0.000366561 0.003792129 -0.000001483 8 1 -0.000623631 0.003840042 -0.000041960 9 1 0.003019420 -0.002440186 0.000005912 10 1 0.003471694 -0.001584796 0.000008947 11 6 -0.019493024 -0.114161068 0.000037290 12 1 0.003422492 0.003269364 -0.000004080 13 6 -0.110168085 -0.043064171 -0.000043439 14 1 0.003613761 -0.001569737 0.000005825 15 1 -0.023668781 0.049873007 -0.000043144 16 1 0.033894162 0.043975476 0.000003422 ------------------------------------------------------------------- Cartesian Forces: Max 0.114161068 RMS 0.037799682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072638695 RMS 0.017703481 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= -5.52D-02 DEPred=-5.13D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01534 Eigenvalues --- 0.01583 0.02152 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.15280 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.21695 0.22000 0.24480 0.24831 Eigenvalues --- 0.25000 0.28019 0.28519 0.33706 0.33716 Eigenvalues --- 0.33723 0.33726 0.37230 0.37497 0.42307 Eigenvalues --- 0.42347 0.44639 0.46419 0.46461 0.46472 Eigenvalues --- 0.56147 0.59627 RFO step: Lambda=-1.22485989D-02 EMin= 2.36824089D-03 Quartic linear search produced a step of 1.00934. Iteration 1 RMS(Cart)= 0.04941093 RMS(Int)= 0.00185389 Iteration 2 RMS(Cart)= 0.00198607 RMS(Int)= 0.00020512 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00020508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60990 -0.02078 -0.02682 -0.03224 -0.05928 2.55062 R2 2.67770 0.02574 0.04225 0.00960 0.05143 2.72913 R3 2.07093 -0.00346 -0.00709 -0.00244 -0.00954 2.06140 R4 2.67969 0.03277 0.04448 0.04396 0.08863 2.76833 R5 2.07117 -0.00365 -0.00694 -0.00391 -0.01085 2.06032 R6 2.68856 0.03949 0.05207 0.05931 0.11180 2.80037 R7 2.72069 -0.07264 -0.19126 0.01416 -0.17710 2.54359 R8 2.67969 0.03281 0.04426 0.04467 0.08913 2.76882 R9 2.72082 -0.07264 -0.19112 0.01380 -0.17732 2.54350 R10 2.60986 -0.02079 -0.02682 -0.03228 -0.05931 2.55054 R11 2.07142 -0.00363 -0.00689 -0.00394 -0.01083 2.06059 R12 2.07091 -0.00347 -0.00711 -0.00244 -0.00955 2.06136 R13 2.02182 0.00345 -0.00019 0.01840 0.01821 2.04003 R14 1.83834 0.05498 0.05953 0.06115 0.12068 1.95902 R15 2.02115 0.00309 -0.00086 0.01814 0.01728 2.03843 R16 1.83846 0.05522 0.05964 0.06171 0.12135 1.95980 A1 2.10257 0.00530 0.00827 -0.00102 0.00662 2.10918 A2 2.09011 -0.00100 -0.00428 0.02021 0.01625 2.10636 A3 2.09051 -0.00430 -0.00400 -0.01919 -0.02287 2.06765 A4 2.09556 0.00399 0.00103 0.02947 0.03048 2.12604 A5 2.09373 -0.00060 -0.00033 0.00084 0.00052 2.09424 A6 2.09389 -0.00339 -0.00069 -0.03031 -0.03099 2.06290 A7 2.08504 -0.00928 -0.00934 -0.02826 -0.03695 2.04809 A8 2.08748 -0.00074 -0.00720 0.00623 -0.00130 2.08618 A9 2.11066 0.01002 0.01654 0.02203 0.03825 2.14891 A10 2.08500 -0.00928 -0.00938 -0.02814 -0.03686 2.04814 A11 2.11162 0.01035 0.01772 0.02128 0.03867 2.15029 A12 2.08656 -0.00107 -0.00834 0.00686 -0.00181 2.08475 A13 2.09555 0.00400 0.00109 0.02940 0.03046 2.12602 A14 2.09387 -0.00341 -0.00073 -0.03047 -0.03120 2.06267 A15 2.09377 -0.00059 -0.00035 0.00107 0.00073 2.09450 A16 2.10265 0.00527 0.00833 -0.00145 0.00625 2.10890 A17 2.09057 -0.00429 -0.00400 -0.01907 -0.02275 2.06781 A18 2.08996 -0.00098 -0.00433 0.02052 0.01651 2.10647 A19 2.08517 0.00136 -0.00731 0.04147 0.03416 2.11933 A20 2.10224 0.00384 0.00392 0.03094 0.03486 2.13709 A21 2.09578 -0.00520 0.00339 -0.07241 -0.06902 2.02676 A22 2.08038 -0.00023 -0.01215 0.04002 0.02787 2.10825 A23 2.10696 0.00539 0.00869 0.03218 0.04087 2.14783 A24 2.09584 -0.00516 0.00346 -0.07220 -0.06874 2.02711 D1 0.00051 -0.00001 -0.00006 0.00010 0.00004 0.00055 D2 3.14088 0.00002 0.00011 -0.00004 0.00007 3.14095 D3 -3.14119 -0.00001 -0.00007 0.00008 0.00001 -3.14118 D4 -0.00081 0.00002 0.00009 -0.00005 0.00004 -0.00077 D5 0.00023 0.00000 -0.00003 0.00003 0.00001 0.00024 D6 3.14143 0.00000 0.00003 -0.00005 -0.00002 3.14141 D7 -3.14126 0.00000 -0.00002 0.00005 0.00003 -3.14122 D8 -0.00006 0.00001 0.00004 -0.00003 0.00000 -0.00006 D9 -0.00088 0.00002 0.00011 -0.00012 -0.00001 -0.00089 D10 3.14099 0.00001 0.00007 -0.00011 -0.00004 3.14095 D11 -3.14125 -0.00001 -0.00005 -0.00001 -0.00006 -3.14131 D12 0.00062 -0.00002 -0.00010 0.00000 -0.00009 0.00052 D13 0.00052 -0.00002 -0.00007 0.00002 -0.00005 0.00047 D14 -3.14156 -0.00001 -0.00003 0.00005 0.00003 -3.14153 D15 -3.14135 -0.00001 -0.00003 0.00001 -0.00002 -3.14137 D16 -0.00025 0.00000 0.00002 0.00004 0.00006 -0.00019 D17 0.00001 0.00000 0.00001 0.00005 0.00006 0.00006 D18 -3.14157 0.00000 0.00002 -0.00013 -0.00010 3.14151 D19 -3.14131 -0.00001 -0.00004 0.00007 0.00003 -3.14128 D20 0.00031 0.00000 -0.00002 -0.00011 -0.00013 0.00018 D21 0.00021 0.00000 -0.00002 0.00009 0.00007 0.00027 D22 -3.14157 0.00000 0.00002 0.00000 0.00002 -3.14155 D23 -3.14091 -0.00002 -0.00008 0.00005 -0.00002 -3.14093 D24 0.00051 -0.00001 -0.00003 -0.00004 -0.00007 0.00044 D25 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D26 3.14158 0.00000 -0.00002 0.00008 0.00006 -3.14155 D27 3.14110 0.00001 0.00004 0.00004 0.00009 3.14119 D28 -0.00051 0.00001 0.00003 0.00010 0.00013 -0.00037 D29 -0.00059 0.00001 0.00007 -0.00013 -0.00006 -0.00065 D30 3.14140 0.00000 0.00002 -0.00004 -0.00002 3.14138 D31 3.14118 0.00000 0.00003 -0.00004 -0.00001 3.14118 D32 -0.00001 0.00000 -0.00003 0.00006 0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.072639 0.000450 NO RMS Force 0.017703 0.000300 NO Maximum Displacement 0.154284 0.001800 NO RMS Displacement 0.048361 0.001200 NO Predicted change in Energy=-3.859583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060264 -1.246518 0.000028 2 6 0 -1.710739 -1.269871 0.000095 3 6 0 -0.917077 -0.038555 0.000104 4 6 0 -1.654628 1.246752 -0.001130 5 6 0 -3.118429 1.182873 -0.001646 6 6 0 -3.779212 0.006002 -0.000719 7 1 0 -3.633096 -2.174854 0.000415 8 1 0 -1.182163 -2.223447 0.001267 9 1 0 -3.674822 2.120653 -0.002594 10 1 0 -4.869720 -0.020246 -0.000925 11 6 0 -1.044645 2.446558 -0.001320 12 1 0 0.031595 2.530881 -0.000583 13 6 0 0.426734 -0.115446 0.000927 14 1 0 0.925134 -1.072095 0.001523 15 1 0 -1.572427 3.338817 -0.002149 16 1 0 1.041234 0.719977 0.000910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349727 0.000000 3 C 2.460168 1.464936 0.000000 4 C 2.862203 2.517249 1.481890 0.000000 5 C 2.430087 2.827994 2.517507 1.465194 0.000000 6 C 1.444193 2.430316 2.862483 2.460349 1.349689 7 H 1.090846 2.124724 3.455508 3.952433 3.396942 8 H 2.116992 1.090276 2.200914 3.502215 3.918182 9 H 3.422795 3.918327 3.502477 2.201111 1.090415 10 H 2.185835 3.397164 3.952686 3.455734 2.124739 11 C 4.207319 3.775649 2.488386 1.345962 2.428473 12 H 4.881427 4.181081 2.738974 2.119513 3.426336 13 C 3.665854 2.429298 1.346009 2.487501 3.775424 14 H 3.989214 2.643283 2.112332 3.468751 4.629827 15 H 4.820680 4.610764 3.440368 2.093680 2.652964 16 H 4.548560 3.396005 2.100084 2.746847 4.185341 6 7 8 9 10 6 C 0.000000 7 H 2.185746 0.000000 8 H 3.422735 2.451415 0.000000 9 H 2.117227 4.295711 5.008450 0.000000 10 H 1.090824 2.484266 4.295599 2.451781 0.000000 11 C 3.665265 5.296936 4.672030 2.650292 4.551518 12 H 4.571352 5.964386 4.906816 3.729051 5.525499 13 C 4.207700 4.552294 2.651833 4.671501 5.297310 14 H 4.826300 4.689727 2.401315 5.599398 5.889544 15 H 3.997193 5.886164 5.575939 2.429812 4.706957 16 H 4.873035 5.498128 3.688800 4.919664 5.957123 11 12 13 14 15 11 C 0.000000 12 H 1.079539 0.000000 13 C 2.954459 2.675665 0.000000 14 H 4.032487 3.712122 1.078693 0.000000 15 H 1.036668 1.796010 3.991064 5.068922 0.000000 16 H 2.707763 2.073341 1.037084 1.795829 3.699940 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 1.838250 0.725600 0.000073 2 6 0 0.677544 1.414458 -0.000421 3 6 0 -0.621886 0.738056 -0.000024 4 6 0 -0.617964 -0.743829 -0.000219 5 6 0 0.685224 -1.413526 -0.000180 6 6 0 1.842255 -0.718588 0.000337 7 1 0 2.795754 1.248218 0.000157 8 1 0 0.690806 2.504652 -0.000011 9 1 0 0.703951 -2.503780 -0.000363 10 1 0 2.802537 -1.236038 0.000558 11 6 0 -1.742230 -1.483856 0.000034 12 1 0 -2.718889 -1.023920 0.000384 13 6 0 -1.751105 1.470590 0.000211 14 1 0 -1.710108 2.548504 0.000054 15 1 0 -1.725804 -2.520394 -0.000068 16 1 0 -2.698775 1.049324 0.000425 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2207536 2.3799935 1.3686340 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 187.1464612943 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001091 Ang= 0.13 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) = 0.899728604711E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 0.004429737 -0.009069608 -0.000005135 2 6 -0.006809335 -0.004523920 0.000097136 3 6 0.003095267 -0.000475983 -0.000052115 4 6 0.000854369 0.003030933 0.000028876 5 6 -0.007299343 -0.003530751 0.000011054 6 6 -0.005592279 0.008407365 -0.000048629 7 1 -0.001317205 0.001260126 -0.000000685 8 1 0.002409967 0.001370685 -0.000037008 9 1 0.002443533 0.001358050 0.000001713 10 1 0.000432852 -0.001777813 0.000008500 11 6 0.009954237 -0.021672675 0.000012989 12 1 0.001297666 0.003580734 -0.000006243 13 6 -0.015945985 -0.014995757 -0.000009095 14 1 0.004293191 0.000048942 0.000009081 15 1 -0.008167396 0.021190221 -0.000016543 16 1 0.015920724 0.015799453 0.000006104 ------------------------------------------------------------------- Cartesian Forces: Max 0.021672675 RMS 0.007185103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022396545 RMS 0.004298154 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= -3.31D-02 DEPred=-3.86D-02 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1871D+00 Trust test= 8.59D-01 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01514 Eigenvalues --- 0.01558 0.02152 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.14825 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16037 0.22000 0.22237 0.24451 0.25000 Eigenvalues --- 0.25102 0.28519 0.33508 0.33712 0.33723 Eigenvalues --- 0.33726 0.34490 0.37230 0.37581 0.42346 Eigenvalues --- 0.44287 0.45981 0.46428 0.46466 0.47707 Eigenvalues --- 0.56511 0.59627 RFO step: Lambda=-2.98455473D-03 EMin= 2.36824091D-03 Quartic linear search produced a step of 0.12141. Iteration 1 RMS(Cart)= 0.01656873 RMS(Int)= 0.00017600 Iteration 2 RMS(Cart)= 0.00019904 RMS(Int)= 0.00003025 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55062 0.00104 -0.00720 0.00437 -0.00285 2.54776 R2 2.72913 0.00837 0.00624 0.02015 0.02633 2.75546 R3 2.06140 -0.00038 -0.00116 -0.00098 -0.00214 2.05926 R4 2.76833 0.00606 0.01076 0.01213 0.02292 2.79125 R5 2.06032 -0.00003 -0.00132 0.00027 -0.00105 2.05927 R6 2.80037 0.00384 0.01357 0.00577 0.01940 2.81977 R7 2.54359 0.00421 -0.02150 0.02130 -0.00021 2.54338 R8 2.76882 0.00597 0.01082 0.01185 0.02270 2.79152 R9 2.54350 0.00416 -0.02153 0.02111 -0.00042 2.54308 R10 2.55054 0.00104 -0.00720 0.00436 -0.00287 2.54767 R11 2.06059 -0.00008 -0.00132 0.00011 -0.00120 2.05938 R12 2.06136 -0.00039 -0.00116 -0.00101 -0.00217 2.05919 R13 2.04003 0.00157 0.00221 0.00349 0.00570 2.04573 R14 1.95902 0.02240 0.01465 0.03979 0.05444 2.01346 R15 2.03843 0.00194 0.00210 0.00460 0.00670 2.04514 R16 1.95980 0.02216 0.01473 0.03932 0.05405 2.01386 A1 2.10918 -0.00058 0.00080 -0.00241 -0.00170 2.10748 A2 2.10636 0.00213 0.00197 0.01198 0.01400 2.12036 A3 2.06765 -0.00155 -0.00278 -0.00957 -0.01230 2.05534 A4 2.12604 0.00106 0.00370 0.00293 0.00662 2.13266 A5 2.09424 0.00232 0.00006 0.01667 0.01674 2.11098 A6 2.06290 -0.00339 -0.00376 -0.01960 -0.02336 2.03954 A7 2.04809 -0.00052 -0.00449 -0.00061 -0.00500 2.04309 A8 2.08618 0.00216 -0.00016 0.00989 0.00968 2.09586 A9 2.14891 -0.00164 0.00464 -0.00927 -0.00468 2.14423 A10 2.04814 -0.00047 -0.00448 -0.00046 -0.00483 2.04331 A11 2.15029 -0.00162 0.00469 -0.00914 -0.00449 2.14580 A12 2.08475 0.00209 -0.00022 0.00959 0.00933 2.09408 A13 2.12602 0.00107 0.00370 0.00292 0.00662 2.13263 A14 2.06267 -0.00342 -0.00379 -0.01974 -0.02352 2.03915 A15 2.09450 0.00234 0.00009 0.01681 0.01690 2.11140 A16 2.10890 -0.00057 0.00076 -0.00237 -0.00171 2.10719 A17 2.06781 -0.00156 -0.00276 -0.00962 -0.01234 2.05548 A18 2.10647 0.00213 0.00200 0.01199 0.01404 2.12051 A19 2.11933 0.00226 0.00415 0.01244 0.01658 2.13591 A20 2.13709 0.00255 0.00423 0.01415 0.01838 2.15547 A21 2.02676 -0.00481 -0.00838 -0.02659 -0.03497 1.99180 A22 2.10825 0.00294 0.00338 0.01779 0.02117 2.12942 A23 2.14783 0.00192 0.00496 0.00918 0.01414 2.16197 A24 2.02711 -0.00486 -0.00835 -0.02697 -0.03532 1.99179 D1 0.00055 -0.00001 0.00001 -0.00047 -0.00047 0.00008 D2 3.14095 0.00002 0.00001 0.00079 0.00081 -3.14142 D3 -3.14118 -0.00001 0.00000 -0.00058 -0.00058 3.14143 D4 -0.00077 0.00002 0.00001 0.00068 0.00070 -0.00008 D5 0.00024 -0.00001 0.00000 -0.00026 -0.00026 -0.00002 D6 3.14141 0.00000 0.00000 0.00018 0.00017 3.14158 D7 -3.14122 0.00000 0.00000 -0.00016 -0.00015 -3.14138 D8 -0.00006 0.00001 0.00000 0.00028 0.00028 0.00022 D9 -0.00089 0.00002 0.00000 0.00088 0.00088 -0.00001 D10 3.14095 0.00001 -0.00001 0.00043 0.00042 3.14136 D11 -3.14131 -0.00001 -0.00001 -0.00038 -0.00038 3.14150 D12 0.00052 -0.00002 -0.00001 -0.00083 -0.00083 -0.00031 D13 0.00047 -0.00001 -0.00001 -0.00059 -0.00059 -0.00012 D14 -3.14153 0.00000 0.00000 -0.00014 -0.00014 3.14151 D15 -3.14137 0.00000 0.00000 -0.00011 -0.00011 -3.14148 D16 -0.00019 0.00001 0.00001 0.00033 0.00033 0.00015 D17 0.00006 0.00000 0.00001 -0.00102 -0.00101 -0.00095 D18 3.14151 0.00001 -0.00001 0.00115 0.00114 -3.14053 D19 -3.14128 -0.00001 0.00000 -0.00150 -0.00149 3.14041 D20 0.00018 0.00000 -0.00002 0.00067 0.00065 0.00083 D21 0.00027 0.00000 0.00001 -0.00010 -0.00009 0.00018 D22 -3.14155 0.00000 0.00000 0.00018 0.00018 -3.14137 D23 -3.14093 -0.00001 0.00000 -0.00052 -0.00052 -3.14145 D24 0.00044 0.00000 -0.00001 -0.00024 -0.00025 0.00019 D25 0.00002 0.00000 0.00000 0.00058 0.00058 0.00060 D26 -3.14155 0.00000 0.00001 -0.00040 -0.00039 3.14124 D27 3.14119 0.00001 0.00001 0.00103 0.00104 -3.14095 D28 -0.00037 0.00000 0.00002 0.00005 0.00006 -0.00031 D29 -0.00065 0.00001 -0.00001 0.00054 0.00053 -0.00012 D30 3.14138 0.00000 0.00000 0.00010 0.00009 3.14147 D31 3.14118 0.00001 0.00000 0.00026 0.00025 3.14143 D32 0.00002 0.00000 0.00000 -0.00019 -0.00019 -0.00017 Item Value Threshold Converged? Maximum Force 0.022397 0.000450 NO RMS Force 0.004298 0.000300 NO Maximum Displacement 0.066711 0.001800 NO RMS Displacement 0.016596 0.001200 NO Predicted change in Energy=-2.088831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071106 -1.260809 0.000041 2 6 0 -1.723080 -1.283483 0.000364 3 6 0 -0.915241 -0.046910 -0.000058 4 6 0 -1.656432 1.248147 -0.000882 5 6 0 -3.131986 1.178289 -0.001354 6 6 0 -3.795454 0.004675 -0.000855 7 1 0 -3.655824 -2.180363 0.000209 8 1 0 -1.178439 -2.227336 0.000876 9 1 0 -3.669366 2.126361 -0.002174 10 1 0 -4.884454 -0.033659 -0.001099 11 6 0 -1.039805 2.444305 -0.001241 12 1 0 0.038451 2.540678 -0.001501 13 6 0 0.428725 -0.119037 0.000554 14 1 0 0.952328 -1.066179 0.002230 15 1 0 -1.560079 3.374119 -0.002139 16 1 0 1.069238 0.732685 0.001235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.474127 1.477063 0.000000 4 C 2.880306 2.532508 1.492159 0.000000 5 C 2.439858 2.836431 2.532799 1.477207 0.000000 6 C 1.458125 2.440100 2.880675 2.474195 1.348170 7 H 1.089713 2.130703 3.473099 3.968911 3.399258 8 H 2.125174 1.089721 2.196254 3.508199 3.926147 9 H 3.439598 3.926203 3.508320 2.196170 1.089778 10 H 2.189550 3.399463 3.969235 3.473206 2.130720 11 C 4.225406 3.789890 2.494327 1.345742 2.445407 12 H 4.911278 4.210368 2.757742 2.131493 3.450764 13 C 3.681366 2.446671 1.345900 2.493406 3.789686 14 H 4.028140 2.684220 2.127612 3.487370 4.660394 15 H 4.875014 4.660454 3.481273 2.128154 2.700474 16 H 4.595265 3.444121 2.132118 2.773983 4.224790 6 7 8 9 10 6 C 0.000000 7 H 2.189495 0.000000 8 H 3.439570 2.477831 0.000000 9 H 2.125430 4.306746 5.015915 0.000000 10 H 1.089675 2.473433 4.306596 2.478332 0.000000 11 C 3.680408 5.313296 4.673697 2.648713 4.574018 12 H 4.596753 5.994656 4.920852 3.730893 5.555377 13 C 4.225990 4.575216 2.651018 4.672918 5.313865 14 H 4.867050 4.740937 2.426614 5.617151 5.927406 15 H 4.043521 5.936702 5.614442 2.450713 4.760717 16 H 4.918865 5.550861 3.716688 4.939302 6.002811 11 12 13 14 15 11 C 0.000000 12 H 1.082554 0.000000 13 C 2.954201 2.688197 0.000000 14 H 4.036348 3.720834 1.082239 0.000000 15 H 1.065477 1.802753 4.019638 5.101809 0.000000 16 H 2.716193 2.081194 1.065687 1.802659 3.726995 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 1.849282 0.730629 0.000052 2 6 0 0.689705 1.418429 -0.000122 3 6 0 -0.624804 0.744795 -0.000160 4 6 0 -0.622905 -0.747362 -0.000011 5 6 0 0.693296 -1.418000 0.000009 6 6 0 1.851211 -0.727495 0.000106 7 1 0 2.812881 1.239502 -0.000072 8 1 0 0.684452 2.508138 -0.000321 9 1 0 0.690151 -2.507774 -0.000101 10 1 0 2.816050 -1.233929 0.000233 11 6 0 -1.751308 -1.480661 0.000061 12 1 0 -2.735581 -1.029963 -0.000533 13 6 0 -1.756345 1.473535 -0.000070 14 1 0 -1.741695 2.555675 0.000901 15 1 0 -1.760262 -2.546100 -0.000142 16 1 0 -2.734786 1.051231 0.000846 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2024163 2.3512317 1.3557976 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 186.5366923389 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000442 Ang= -0.05 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) = 0.876449814831E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 0.001412841 0.000220034 -0.000013828 2 6 -0.000783493 0.002645128 -0.000017899 3 6 -0.001543065 0.000888754 0.000000656 4 6 -0.001563236 -0.001179986 -0.000010774 5 6 0.001853375 -0.002037390 0.000008646 6 6 0.000888894 0.001099356 0.000005687 7 1 -0.000460245 0.000913361 0.000008202 8 1 0.000966587 0.000633750 0.000002735 9 1 0.001041411 0.000490208 0.000003611 10 1 0.000551255 -0.000865714 -0.000002996 11 6 0.003360786 -0.010133678 -0.000059655 12 1 -0.000813234 0.001549999 0.000026108 13 6 -0.008048005 -0.006631378 0.000133321 14 1 0.001130519 0.001442019 -0.000054337 15 1 -0.002535036 0.006106944 0.000017118 16 1 0.004540647 0.004858592 -0.000046594 ------------------------------------------------------------------- Cartesian Forces: Max 0.010133678 RMS 0.002693097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006612152 RMS 0.001555202 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 2 3 4 DE= -2.33D-03 DEPred=-2.09D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.4270D+00 3.6212D-01 Trust test= 1.11D+00 RLast= 1.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01510 Eigenvalues --- 0.01555 0.02152 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.12189 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16026 Eigenvalues --- 0.16174 0.22000 0.22400 0.24448 0.24915 Eigenvalues --- 0.25002 0.28519 0.33473 0.33710 0.33720 Eigenvalues --- 0.33726 0.35809 0.37230 0.37530 0.42367 Eigenvalues --- 0.43223 0.45791 0.46466 0.46505 0.52627 Eigenvalues --- 0.53697 0.59628 RFO step: Lambda=-5.13171134D-04 EMin= 2.36823822D-03 Quartic linear search produced a step of 0.24772. Iteration 1 RMS(Cart)= 0.00924614 RMS(Int)= 0.00011960 Iteration 2 RMS(Cart)= 0.00012467 RMS(Int)= 0.00003843 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54776 -0.00165 -0.00071 -0.00532 -0.00602 2.54174 R2 2.75546 -0.00140 0.00652 -0.00491 0.00161 2.75707 R3 2.05926 -0.00052 -0.00053 -0.00188 -0.00241 2.05685 R4 2.79125 -0.00367 0.00568 -0.01031 -0.00463 2.78661 R5 2.05927 -0.00007 -0.00026 -0.00032 -0.00058 2.05869 R6 2.81977 -0.00430 0.00481 -0.01135 -0.00654 2.81323 R7 2.54338 -0.00236 -0.00005 -0.01134 -0.01140 2.53199 R8 2.79152 -0.00363 0.00562 -0.01016 -0.00454 2.78698 R9 2.54308 -0.00220 -0.00010 -0.01063 -0.01073 2.53235 R10 2.54767 -0.00163 -0.00071 -0.00527 -0.00598 2.54169 R11 2.05938 -0.00009 -0.00030 -0.00039 -0.00069 2.05870 R12 2.05919 -0.00052 -0.00054 -0.00187 -0.00241 2.05678 R13 2.04573 -0.00067 0.00141 -0.00234 -0.00092 2.04481 R14 2.01346 0.00657 0.01349 0.01150 0.02499 2.03845 R15 2.04514 -0.00072 0.00166 -0.00259 -0.00093 2.04420 R16 2.01386 0.00661 0.01339 0.01165 0.02504 2.03890 A1 2.10748 -0.00041 -0.00042 -0.00080 -0.00122 2.10626 A2 2.12036 0.00111 0.00347 0.00665 0.01013 2.13048 A3 2.05534 -0.00070 -0.00305 -0.00586 -0.00890 2.04644 A4 2.13266 -0.00013 0.00164 -0.00052 0.00112 2.13378 A5 2.11098 0.00125 0.00415 0.00802 0.01217 2.12315 A6 2.03954 -0.00113 -0.00579 -0.00749 -0.01328 2.02626 A7 2.04309 0.00055 -0.00124 0.00138 0.00014 2.04323 A8 2.09586 0.00015 0.00240 0.00056 0.00296 2.09882 A9 2.14423 -0.00070 -0.00116 -0.00194 -0.00310 2.14113 A10 2.04331 0.00054 -0.00120 0.00134 0.00015 2.04345 A11 2.14580 -0.00085 -0.00111 -0.00270 -0.00382 2.14198 A12 2.09408 0.00031 0.00231 0.00137 0.00368 2.09776 A13 2.13263 -0.00013 0.00164 -0.00054 0.00110 2.13373 A14 2.03915 -0.00112 -0.00583 -0.00743 -0.01325 2.02590 A15 2.11140 0.00125 0.00419 0.00797 0.01215 2.12356 A16 2.10719 -0.00042 -0.00042 -0.00085 -0.00128 2.10591 A17 2.05548 -0.00070 -0.00306 -0.00588 -0.00893 2.04655 A18 2.12051 0.00112 0.00348 0.00673 0.01021 2.13072 A19 2.13591 0.00169 0.00411 0.01260 0.01667 2.15258 A20 2.15547 -0.00007 0.00455 -0.00166 0.00285 2.15832 A21 1.99180 -0.00162 -0.00866 -0.01093 -0.01963 1.97217 A22 2.12942 0.00182 0.00525 0.01331 0.01837 2.14780 A23 2.16197 -0.00020 0.00350 -0.00232 0.00100 2.16297 A24 1.99179 -0.00163 -0.00875 -0.01093 -0.01986 1.97192 D1 0.00008 0.00000 -0.00012 0.00010 -0.00001 0.00007 D2 -3.14142 0.00000 0.00020 -0.00023 -0.00003 -3.14145 D3 3.14143 0.00001 -0.00014 0.00042 0.00028 -3.14148 D4 -0.00008 0.00000 0.00017 0.00009 0.00026 0.00019 D5 -0.00002 0.00000 -0.00006 0.00020 0.00014 0.00011 D6 3.14158 0.00000 0.00004 0.00005 0.00009 -3.14151 D7 -3.14138 0.00000 -0.00004 -0.00011 -0.00015 -3.14152 D8 0.00022 0.00000 0.00007 -0.00026 -0.00019 0.00003 D9 -0.00001 -0.00001 0.00022 -0.00052 -0.00030 -0.00031 D10 3.14136 0.00000 0.00010 0.00025 0.00035 -3.14147 D11 3.14150 0.00000 -0.00009 -0.00020 -0.00029 3.14121 D12 -0.00031 0.00001 -0.00021 0.00057 0.00037 0.00006 D13 -0.00012 0.00001 -0.00015 0.00063 0.00049 0.00037 D14 3.14151 0.00000 -0.00003 0.00018 0.00014 -3.14153 D15 -3.14148 0.00000 -0.00003 -0.00016 -0.00018 3.14152 D16 0.00015 -0.00001 0.00008 -0.00061 -0.00053 -0.00038 D17 -0.00095 0.00004 -0.00025 0.01954 0.01929 0.01834 D18 -3.14053 -0.00005 0.00028 -0.01911 -0.01882 3.12383 D19 3.14041 0.00005 -0.00037 0.02035 0.01998 -3.12279 D20 0.00083 -0.00004 0.00016 -0.01830 -0.01813 -0.01730 D21 0.00018 -0.00001 -0.00002 -0.00037 -0.00040 -0.00021 D22 -3.14137 -0.00001 0.00005 -0.00037 -0.00033 3.14149 D23 -3.14145 0.00000 -0.00013 0.00007 -0.00006 -3.14151 D24 0.00019 0.00000 -0.00006 0.00007 0.00001 0.00020 D25 0.00060 -0.00002 0.00014 -0.00968 -0.00953 -0.00893 D26 3.14124 0.00002 -0.00010 0.00858 0.00848 -3.13346 D27 -3.14095 -0.00003 0.00026 -0.01015 -0.00989 3.13234 D28 -0.00031 0.00002 0.00002 0.00811 0.00812 0.00781 D29 -0.00012 0.00000 0.00013 -0.00005 0.00008 -0.00003 D30 3.14147 0.00000 0.00002 0.00010 0.00013 -3.14159 D31 3.14143 0.00000 0.00006 -0.00005 0.00001 3.14144 D32 -0.00017 0.00000 -0.00005 0.00010 0.00005 -0.00011 Item Value Threshold Converged? Maximum Force 0.006612 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.028317 0.001800 NO RMS Displacement 0.009271 0.001200 NO Predicted change in Energy=-3.432452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072653 -1.261703 0.001282 2 6 0 -1.727817 -1.284280 0.004088 3 6 0 -0.919979 -0.050637 0.003362 4 6 0 -1.657858 1.242321 -0.001069 5 6 0 -3.131104 1.174599 -0.003851 6 6 0 -3.795911 0.005381 -0.002741 7 1 0 -3.665929 -2.174235 0.001936 8 1 0 -1.171865 -2.221153 0.006977 9 1 0 -3.654381 2.130108 -0.006980 10 1 0 -4.883307 -0.041326 -0.004805 11 6 0 -1.037824 2.430313 -0.002205 12 1 0 0.038699 2.539196 0.008072 13 6 0 0.418095 -0.119936 0.006103 14 1 0 0.960555 -1.055734 -0.007718 15 1 0 -1.557090 3.375796 0.001901 16 1 0 1.065845 0.742771 -0.010146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345029 0.000000 3 C 2.469958 1.474611 0.000000 4 C 2.876071 2.527575 1.488699 0.000000 5 C 2.437008 2.831142 2.527910 1.474804 0.000000 6 C 1.458979 2.437270 2.876484 2.470080 1.345006 7 H 1.088436 2.132675 3.471299 3.962981 3.391278 8 H 2.129218 1.089413 2.185085 3.497414 3.920441 9 H 3.441345 3.920436 3.497529 2.185019 1.089416 10 H 2.183535 3.391479 3.963347 3.471496 2.132766 11 C 4.215628 3.778139 2.483753 1.340063 2.441032 12 H 4.911964 4.211837 2.761580 2.135480 3.451075 13 C 3.672734 2.441442 1.339870 2.483017 3.777927 14 H 4.038474 2.698095 2.132312 3.483847 4.660051 15 H 4.878866 4.663203 3.485162 2.135856 2.706072 16 H 4.598392 3.451620 2.138498 2.769149 4.219110 6 7 8 9 10 6 C 0.000000 7 H 2.183494 0.000000 8 H 3.441389 2.494510 0.000000 9 H 2.129440 4.304368 5.009645 0.000000 10 H 1.088401 2.455882 4.304252 2.495073 0.000000 11 C 3.672511 5.301775 4.653405 2.633727 4.571296 12 H 4.596147 5.995060 4.911862 3.715700 5.557464 13 C 4.215878 4.571588 2.634974 4.652733 5.301996 14 H 4.873393 4.759779 2.430151 5.607783 5.931253 15 H 4.046238 5.937176 5.610193 2.439355 4.768699 16 H 4.917364 5.558665 3.713823 4.919883 6.000604 11 12 13 14 15 11 C 0.000000 12 H 1.082065 0.000000 13 C 2.936586 2.686062 0.000000 14 H 4.018218 3.711279 1.081746 0.000000 15 H 1.078699 1.801799 4.015160 5.096773 0.000000 16 H 2.696903 2.069421 1.078938 1.801586 3.716551 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 1.848011 0.729716 0.000390 2 6 0 0.691000 1.415592 0.001371 3 6 0 -0.621904 0.744204 0.001328 4 6 0 -0.621501 -0.744494 -0.000276 5 6 0 0.691791 -1.415548 -0.001190 6 6 0 1.848532 -0.729262 -0.000862 7 1 0 2.815450 1.228470 0.000533 8 1 0 0.672216 2.504843 0.002182 9 1 0 0.672959 -2.504801 -0.002259 10 1 0 2.816242 -1.227412 -0.001542 11 6 0 -1.748651 -1.469271 -0.000544 12 1 0 -2.737723 -1.030502 0.008453 13 6 0 -1.749894 1.467314 0.002186 14 1 0 -1.757483 2.548916 -0.013693 15 1 0 -1.766004 -2.547813 0.005603 16 1 0 -2.739960 1.038799 -0.013696 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2223309 2.3571099 1.3613215 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 186.7242901124 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000257 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) = 0.873772310484E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 -0.001766001 0.000326375 -0.000007125 2 6 0.002281069 0.000514234 0.000151573 3 6 -0.005148042 0.000806966 0.000290098 4 6 -0.002719030 -0.004167405 0.000018198 5 6 0.001692428 0.001697264 -0.000114535 6 6 -0.000579973 -0.001682421 0.000009953 7 1 -0.000079733 -0.000173610 -0.000017251 8 1 -0.000027563 -0.000498698 0.000015549 9 1 -0.000458809 0.000212971 0.000004180 10 1 -0.000192677 0.000022442 0.000010270 11 6 0.003128401 0.003132807 0.001186928 12 1 -0.000674143 0.000437190 -0.000437736 13 6 0.004353778 -0.002161689 -0.002520870 14 1 0.000065454 0.000847606 0.000948109 15 1 -0.000188995 0.000290085 -0.000433565 16 1 0.000313837 0.000395882 0.000896223 ------------------------------------------------------------------- Cartesian Forces: Max 0.005148042 RMS 0.001613989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004772830 RMS 0.000883185 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.68D-04 DEPred=-3.43D-04 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 1.4270D+00 2.3088D-01 Trust test= 7.80D-01 RLast= 7.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00272 0.01510 Eigenvalues --- 0.01555 0.02152 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.11078 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16040 Eigenvalues --- 0.16364 0.22000 0.22488 0.24449 0.24993 Eigenvalues --- 0.25242 0.28524 0.33323 0.33711 0.33725 Eigenvalues --- 0.33726 0.35180 0.37229 0.37564 0.40975 Eigenvalues --- 0.42354 0.46030 0.46465 0.46524 0.47866 Eigenvalues --- 0.59629 0.63322 RFO step: Lambda=-7.35252318D-04 EMin= 2.36814266D-03 Quartic linear search produced a step of -0.18684. Iteration 1 RMS(Cart)= 0.04952186 RMS(Int)= 0.00604609 Iteration 2 RMS(Cart)= 0.00469603 RMS(Int)= 0.00393976 Iteration 3 RMS(Cart)= 0.00003970 RMS(Int)= 0.00393961 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00393961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54174 0.00172 0.00113 -0.00428 -0.00315 2.53858 R2 2.75707 -0.00023 -0.00030 0.00488 0.00458 2.76165 R3 2.05685 0.00019 0.00045 -0.00253 -0.00207 2.05477 R4 2.78661 -0.00028 0.00087 -0.00229 -0.00143 2.78519 R5 2.05869 0.00041 0.00011 0.00009 0.00019 2.05889 R6 2.81323 0.00018 0.00122 -0.00368 -0.00246 2.81078 R7 2.53199 0.00477 0.00213 -0.00530 -0.00317 2.52882 R8 2.78698 -0.00035 0.00085 -0.00236 -0.00151 2.78546 R9 2.53235 0.00447 0.00201 -0.00548 -0.00348 2.52888 R10 2.54169 0.00172 0.00112 -0.00423 -0.00311 2.53858 R11 2.05870 0.00041 0.00013 -0.00005 0.00007 2.05877 R12 2.05678 0.00019 0.00045 -0.00251 -0.00206 2.05471 R13 2.04481 -0.00063 0.00017 -0.00196 -0.00179 2.04302 R14 2.03845 0.00034 -0.00467 0.03333 0.02866 2.06710 R15 2.04420 -0.00071 0.00017 -0.00209 -0.00191 2.04229 R16 2.03890 0.00049 -0.00468 0.03356 0.02888 2.06777 A1 2.10626 -0.00011 0.00023 -0.00128 -0.00106 2.10521 A2 2.13048 0.00002 -0.00189 0.01164 0.00975 2.14023 A3 2.04644 0.00008 0.00166 -0.01035 -0.00869 2.03775 A4 2.13378 -0.00017 -0.00021 0.00110 0.00089 2.13467 A5 2.12315 -0.00020 -0.00227 0.01314 0.01087 2.13402 A6 2.02626 0.00037 0.00248 -0.01424 -0.01176 2.01450 A7 2.04323 0.00025 -0.00003 0.00017 0.00014 2.04337 A8 2.09882 -0.00050 -0.00055 0.00209 0.00154 2.10036 A9 2.14113 0.00025 0.00058 -0.00226 -0.00169 2.13944 A10 2.04345 0.00025 -0.00003 0.00017 0.00014 2.04359 A11 2.14198 0.00013 0.00071 -0.00333 -0.00262 2.13935 A12 2.09776 -0.00038 -0.00069 0.00317 0.00248 2.10023 A13 2.13373 -0.00016 -0.00021 0.00108 0.00087 2.13460 A14 2.02590 0.00039 0.00248 -0.01411 -0.01163 2.01426 A15 2.12356 -0.00023 -0.00227 0.01303 0.01076 2.13432 A16 2.10591 -0.00007 0.00024 -0.00123 -0.00099 2.10492 A17 2.04655 0.00007 0.00167 -0.01043 -0.00876 2.03779 A18 2.13072 0.00000 -0.00191 0.01166 0.00975 2.14047 A19 2.15258 0.00071 -0.00311 0.02307 0.01574 2.16833 A20 2.15832 -0.00037 -0.00053 0.00352 -0.00122 2.15710 A21 1.97217 -0.00033 0.00367 -0.02424 -0.02483 1.94734 A22 2.14780 0.00067 -0.00343 0.02761 0.00588 2.15367 A23 2.16297 -0.00029 -0.00019 0.00467 -0.01382 2.14915 A24 1.97192 -0.00034 0.00371 -0.02179 -0.03730 1.93462 D1 0.00007 -0.00002 0.00000 -0.00113 -0.00113 -0.00106 D2 -3.14145 -0.00001 0.00001 -0.00024 -0.00023 3.14150 D3 -3.14148 -0.00003 -0.00005 -0.00098 -0.00103 3.14068 D4 0.00019 -0.00001 -0.00005 -0.00009 -0.00013 0.00006 D5 0.00011 -0.00001 -0.00003 -0.00059 -0.00061 -0.00050 D6 -3.14151 0.00000 -0.00002 0.00002 0.00000 -3.14151 D7 -3.14152 -0.00001 0.00003 -0.00074 -0.00071 3.14095 D8 0.00003 0.00000 0.00004 -0.00013 -0.00009 -0.00006 D9 -0.00031 0.00007 0.00006 0.00333 0.00338 0.00307 D10 -3.14147 -0.00003 -0.00007 -0.00141 -0.00148 3.14023 D11 3.14121 0.00006 0.00005 0.00248 0.00254 -3.13943 D12 0.00006 -0.00005 -0.00007 -0.00226 -0.00232 -0.00227 D13 0.00037 -0.00008 -0.00009 -0.00376 -0.00385 -0.00348 D14 -3.14153 -0.00002 -0.00003 -0.00092 -0.00095 3.14071 D15 3.14152 0.00002 0.00003 0.00110 0.00113 -3.14054 D16 -0.00038 0.00008 0.00010 0.00394 0.00404 0.00365 D17 0.01834 -0.00075 -0.00360 -0.19369 -0.19483 -0.17649 D18 3.12383 0.00082 0.00352 0.19012 0.19118 -2.96818 D19 -3.12279 -0.00086 -0.00373 -0.19870 -0.19997 2.96042 D20 -0.01730 0.00071 0.00339 0.18511 0.18603 0.16873 D21 -0.00021 0.00005 0.00007 0.00230 0.00237 0.00216 D22 3.14149 0.00003 0.00006 0.00148 0.00155 -3.14015 D23 -3.14151 0.00000 0.00001 -0.00047 -0.00046 3.14122 D24 0.00020 -0.00002 0.00000 -0.00129 -0.00129 -0.00109 D25 -0.00893 0.00034 0.00178 0.08849 0.09001 0.08108 D26 -3.13346 -0.00040 -0.00158 -0.09349 -0.09481 3.05491 D27 3.13234 0.00040 0.00185 0.09142 0.09301 -3.05784 D28 0.00781 -0.00034 -0.00152 -0.09056 -0.09182 -0.08401 D29 -0.00003 0.00000 -0.00002 -0.00007 -0.00009 -0.00012 D30 -3.14159 -0.00002 -0.00002 -0.00071 -0.00074 3.14086 D31 3.14144 0.00002 0.00000 0.00079 0.00079 -3.14095 D32 -0.00011 0.00000 -0.00001 0.00015 0.00014 0.00003 Item Value Threshold Converged? Maximum Force 0.004773 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.222890 0.001800 NO RMS Displacement 0.049835 0.001200 NO Predicted change in Energy=-3.945018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074410 -1.264231 -0.011986 2 6 0 -1.731416 -1.287114 -0.033429 3 6 0 -0.922448 -0.055117 -0.030758 4 6 0 -1.657620 1.237503 0.001061 5 6 0 -3.130008 1.171934 0.022535 6 6 0 -3.796854 0.005788 0.016623 7 1 0 -3.676285 -2.169793 -0.014670 8 1 0 -1.165755 -2.218034 -0.054879 9 1 0 -3.640511 2.134134 0.044240 10 1 0 -4.882659 -0.048962 0.033045 11 6 0 -1.033636 2.421330 0.007436 12 1 0 0.036631 2.545252 -0.081941 13 6 0 0.413827 -0.123810 -0.051096 14 1 0 0.964407 -1.043247 0.088485 15 1 0 -1.555701 3.380958 -0.048262 16 1 0 1.059911 0.744892 0.107802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343360 0.000000 3 C 2.468450 1.473856 0.000000 4 C 2.875089 2.525931 1.487400 0.000000 5 C 2.437044 2.829508 2.526226 1.474004 0.000000 6 C 1.461401 2.437240 2.875442 2.468540 1.343360 7 H 1.087338 2.135881 3.472136 3.960420 3.386288 8 H 2.134138 1.089516 2.176692 3.490816 3.918695 9 H 3.445651 3.918624 3.490890 2.176618 1.089455 10 H 2.179145 3.386410 3.960730 3.472304 2.135997 11 C 4.212896 3.773741 2.479236 1.338223 2.440490 12 H 4.918905 4.220826 2.772070 2.141864 3.453189 13 C 3.670134 2.440421 1.338194 2.479271 3.774009 14 H 4.046106 2.709575 2.133270 3.476275 4.655708 15 H 4.887286 4.671401 3.493984 2.146443 2.713529 16 H 4.598210 3.455503 2.142186 2.763880 4.212488 6 7 8 9 10 6 C 0.000000 7 H 2.179144 0.000000 8 H 3.445749 2.511315 0.000000 9 H 2.134259 4.304479 5.007555 0.000000 10 H 1.087308 2.440398 4.304414 2.511765 0.000000 11 C 3.670191 5.297404 4.641663 2.622905 4.573617 12 H 4.599370 6.001826 4.912775 3.702203 5.562605 13 C 4.213220 4.573444 2.623141 4.641665 5.297683 14 H 4.875987 4.776586 2.436857 5.594906 5.931261 15 H 4.052006 5.942124 5.612559 2.430958 4.779080 16 H 4.913528 5.562548 3.709311 4.901836 5.995826 11 12 13 14 15 11 C 0.000000 12 H 1.081118 0.000000 13 C 2.928534 2.695759 0.000000 14 H 4.000255 3.710409 1.080734 0.000000 15 H 1.093864 1.798627 4.020254 5.093450 0.000000 16 H 2.683926 2.079519 1.094219 1.790791 3.716803 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 1.849603 0.727258 -0.003797 2 6 0 0.694973 1.413810 -0.013386 3 6 0 -0.618761 0.745712 -0.013065 4 6 0 -0.621944 -0.741603 0.002512 5 6 0 0.688918 -1.415580 0.011680 6 6 0 1.846577 -0.734085 0.008852 7 1 0 2.821540 1.214743 -0.004818 8 1 0 0.665840 2.502895 -0.022824 9 1 0 0.654642 -2.504450 0.021614 10 1 0 2.816441 -1.225559 0.016248 11 6 0 -1.751164 -1.459722 0.005296 12 1 0 -2.742146 -1.035210 -0.075712 13 6 0 -1.744818 1.468685 -0.021258 14 1 0 -1.765951 2.538558 0.130106 15 1 0 -1.774418 -2.551251 -0.062249 16 1 0 -2.736252 1.033431 0.136631 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2297033 2.3573619 1.3631350 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 186.7505549163 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000006 0.000920 Ang= -0.11 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) = 0.909238151814E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003631308 0.001675366 0.000181646 2 6 0.004133142 -0.000255904 -0.001722546 3 6 -0.006331921 0.000868923 -0.002595749 4 6 -0.002228703 -0.004774662 -0.000111539 5 6 0.002054458 0.003752652 0.000928710 6 6 -0.000362555 -0.003957481 -0.000101105 7 1 0.000379305 -0.001059047 0.000134727 8 1 -0.001030909 -0.001245182 -0.000074233 9 1 -0.001636480 -0.000259318 0.000000771 10 1 -0.000716133 0.000876900 -0.000086434 11 6 0.000022235 0.012341644 -0.011817605 12 1 -0.000111129 -0.000891099 0.004087062 13 6 0.010336927 0.003593369 0.025064660 14 1 0.000064331 -0.001019647 -0.009074376 15 1 0.002308664 -0.006078783 0.004685807 16 1 -0.003249924 -0.003567730 -0.009499796 ------------------------------------------------------------------- Cartesian Forces: Max 0.025064660 RMS 0.005539740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008218973 RMS 0.002630301 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 6 5 DE= 3.55D-03 DEPred=-3.95D-04 R=-8.99D+00 Trust test=-8.99D+00 RLast= 4.34D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91323. Iteration 1 RMS(Cart)= 0.04555001 RMS(Int)= 0.00394731 Iteration 2 RMS(Cart)= 0.00390164 RMS(Int)= 0.00030868 Iteration 3 RMS(Cart)= 0.00002007 RMS(Int)= 0.00030815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53858 0.00291 0.00288 0.00000 0.00288 2.54146 R2 2.76165 -0.00067 -0.00418 0.00000 -0.00418 2.75747 R3 2.05477 0.00067 0.00189 0.00000 0.00189 2.05667 R4 2.78519 0.00112 0.00130 0.00000 0.00130 2.78649 R5 2.05889 0.00053 -0.00018 0.00000 -0.00018 2.05871 R6 2.81078 0.00183 0.00224 0.00000 0.00224 2.81302 R7 2.52882 0.00709 0.00289 0.00000 0.00289 2.53171 R8 2.78546 0.00097 0.00138 0.00000 0.00138 2.78685 R9 2.52888 0.00577 0.00317 0.00000 0.00317 2.53205 R10 2.53858 0.00288 0.00284 0.00000 0.00284 2.54142 R11 2.05877 0.00054 -0.00007 0.00000 -0.00007 2.05870 R12 2.05471 0.00067 0.00189 0.00000 0.00189 2.05660 R13 2.04302 -0.00055 0.00163 0.00000 0.00163 2.04465 R14 2.06710 -0.00667 -0.02617 0.00000 -0.02617 2.04093 R15 2.04229 -0.00027 0.00175 0.00000 0.00175 2.04404 R16 2.06777 -0.00613 -0.02637 0.00000 -0.02637 2.04140 A1 2.10521 0.00017 0.00097 0.00000 0.00097 2.10617 A2 2.14023 -0.00101 -0.00890 0.00000 -0.00890 2.13133 A3 2.03775 0.00084 0.00794 0.00000 0.00794 2.04569 A4 2.13467 -0.00025 -0.00081 0.00000 -0.00081 2.13385 A5 2.13402 -0.00145 -0.00993 0.00000 -0.00993 2.12409 A6 2.01450 0.00170 0.01074 0.00000 0.01074 2.02524 A7 2.04337 0.00002 -0.00013 0.00000 -0.00013 2.04325 A8 2.10036 -0.00080 -0.00140 0.00000 -0.00140 2.09895 A9 2.13944 0.00079 0.00154 0.00000 0.00154 2.14099 A10 2.04359 0.00012 -0.00013 0.00000 -0.00013 2.04347 A11 2.13935 0.00066 0.00239 0.00000 0.00239 2.14175 A12 2.10023 -0.00078 -0.00226 0.00000 -0.00226 2.09797 A13 2.13460 -0.00026 -0.00080 0.00000 -0.00080 2.13381 A14 2.01426 0.00175 0.01062 0.00000 0.01062 2.02489 A15 2.13432 -0.00148 -0.00983 0.00000 -0.00983 2.12449 A16 2.10492 0.00021 0.00090 0.00000 0.00090 2.10583 A17 2.03779 0.00083 0.00800 0.00000 0.00800 2.04579 A18 2.14047 -0.00104 -0.00890 0.00000 -0.00890 2.13157 A19 2.16833 -0.00007 -0.01438 0.00000 -0.01404 2.15429 A20 2.15710 -0.00026 0.00112 0.00000 0.00145 2.15855 A21 1.94734 0.00121 0.02267 0.00000 0.02301 1.97035 A22 2.15367 0.00164 -0.00537 0.00000 -0.00390 2.14978 A23 2.14915 0.00172 0.01262 0.00000 0.01410 2.16325 A24 1.93462 0.00068 0.03407 0.00000 0.03554 1.97016 D1 -0.00106 0.00025 0.00103 0.00000 0.00103 -0.00003 D2 3.14150 0.00004 0.00021 0.00000 0.00021 -3.14147 D3 3.14068 0.00027 0.00094 0.00000 0.00094 -3.14156 D4 0.00006 0.00006 0.00012 0.00000 0.00012 0.00018 D5 -0.00050 0.00011 0.00056 0.00000 0.00056 0.00006 D6 -3.14151 -0.00001 0.00000 0.00000 0.00000 -3.14151 D7 3.14095 0.00009 0.00065 0.00000 0.00065 -3.14159 D8 -0.00006 -0.00003 0.00008 0.00000 0.00008 0.00002 D9 0.00307 -0.00072 -0.00309 0.00000 -0.00309 -0.00002 D10 3.14023 0.00029 0.00136 0.00000 0.00136 3.14159 D11 -3.13943 -0.00053 -0.00232 0.00000 -0.00232 3.14143 D12 -0.00227 0.00049 0.00212 0.00000 0.00212 -0.00015 D13 -0.00348 0.00082 0.00352 0.00000 0.00352 0.00004 D14 3.14071 0.00025 0.00087 0.00000 0.00087 3.14157 D15 -3.14054 -0.00022 -0.00103 0.00000 -0.00103 -3.14157 D16 0.00365 -0.00079 -0.00369 0.00000 -0.00368 -0.00003 D17 -0.17649 0.00715 0.17792 0.00000 0.17792 0.00144 D18 -2.96818 -0.00798 -0.17459 0.00000 -0.17459 3.14041 D19 2.96042 0.00822 0.18262 0.00000 0.18262 -3.14014 D20 0.16873 -0.00691 -0.16989 0.00000 -0.16989 -0.00116 D21 0.00216 -0.00051 -0.00217 0.00000 -0.00217 -0.00001 D22 -3.14015 -0.00034 -0.00141 0.00000 -0.00141 -3.14156 D23 3.14122 0.00005 0.00042 0.00000 0.00042 -3.14154 D24 -0.00109 0.00021 0.00118 0.00000 0.00118 0.00008 D25 0.08108 -0.00310 -0.08220 0.00000 -0.08220 -0.00112 D26 3.05491 0.00399 0.08659 0.00000 0.08659 3.14150 D27 -3.05784 -0.00368 -0.08494 0.00000 -0.08494 3.14041 D28 -0.08401 0.00340 0.08385 0.00000 0.08385 -0.00015 D29 -0.00012 0.00003 0.00008 0.00000 0.00008 -0.00004 D30 3.14086 0.00017 0.00068 0.00000 0.00068 3.14153 D31 -3.14095 -0.00015 -0.00072 0.00000 -0.00073 3.14151 D32 0.00003 -0.00001 -0.00013 0.00000 -0.00013 -0.00010 Item Value Threshold Converged? Maximum Force 0.008219 0.000450 NO RMS Force 0.002630 0.000300 NO Maximum Displacement 0.203995 0.001800 NO RMS Displacement 0.045532 0.001200 NO Predicted change in Energy=-9.452365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072983 -1.261948 0.000124 2 6 0 -1.728290 -1.284575 0.000833 3 6 0 -0.920348 -0.051078 0.000414 4 6 0 -1.658012 1.241879 -0.000868 5 6 0 -3.131200 1.174367 -0.001557 6 6 0 -3.796186 0.005415 -0.001072 7 1 0 -3.667012 -2.173877 0.000461 8 1 0 -1.171482 -2.220953 0.001617 9 1 0 -3.653385 2.130482 -0.002523 10 1 0 -4.883460 -0.041973 -0.001526 11 6 0 -1.037633 2.429511 -0.001334 12 1 0 0.038713 2.539801 0.000195 13 6 0 0.417585 -0.120345 0.001158 14 1 0 0.961836 -1.055104 0.000778 15 1 0 -1.556993 3.376452 -0.002347 16 1 0 1.066326 0.743427 -0.000147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344884 0.000000 3 C 2.469827 1.474546 0.000000 4 C 2.875986 2.527432 1.488586 0.000000 5 C 2.437011 2.831000 2.527764 1.474735 0.000000 6 C 1.459189 2.437267 2.876393 2.469946 1.344863 7 H 1.088341 2.132956 3.471374 3.962761 3.390847 8 H 2.129648 1.089422 2.184360 3.496845 3.920294 9 H 3.441723 3.920283 3.496957 2.184292 1.089419 10 H 2.183155 3.391042 3.963123 3.471569 2.133049 11 C 4.215392 3.777757 2.483361 1.339903 2.440986 12 H 4.912835 4.212856 2.762690 2.136229 3.451487 13 C 3.672509 2.441354 1.339724 2.482692 3.777587 14 H 4.040118 2.699895 2.133233 3.484213 4.660847 15 H 4.879855 4.664175 3.486157 2.136962 2.706900 16 H 4.599501 3.452922 2.139652 2.769561 4.219589 6 7 8 9 10 6 C 0.000000 7 H 2.183118 0.000000 8 H 3.441772 2.495974 0.000000 9 H 2.129860 4.304382 5.009476 0.000000 10 H 1.088306 2.454540 4.304271 2.496527 0.000000 11 C 3.672310 5.301398 4.652391 2.632789 4.571501 12 H 4.596691 5.995929 4.912164 3.714719 5.558178 13 C 4.215647 4.571753 2.633949 4.651777 5.301624 14 H 4.874780 4.762131 2.431101 5.607873 5.932447 15 H 4.046959 5.937874 5.610667 2.438709 4.769802 16 H 4.918199 5.560139 3.714208 4.919308 6.001400 11 12 13 14 15 11 C 0.000000 12 H 1.081983 0.000000 13 C 2.935887 2.686992 0.000000 14 H 4.017515 3.711536 1.081658 0.000000 15 H 1.080015 1.801741 4.015789 5.097372 0.000000 16 H 2.696205 2.069528 1.080264 1.801564 3.716803 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 1.848086 0.729766 0.000019 2 6 0 0.691175 1.415528 0.000089 3 6 0 -0.621699 0.744226 0.000084 4 6 0 -0.621377 -0.744361 -0.000028 5 6 0 0.691807 -1.415472 -0.000075 6 6 0 1.848524 -0.729423 -0.000028 7 1 0 2.815844 1.227691 0.000049 8 1 0 0.671326 2.504769 0.000015 9 1 0 0.671803 -2.504707 -0.000186 10 1 0 2.816500 -1.226849 -0.000008 11 6 0 -1.748597 -1.468732 -0.000022 12 1 0 -2.738240 -1.031361 0.001077 13 6 0 -1.749633 1.467155 0.000161 14 1 0 -1.759376 2.548768 -0.001071 15 1 0 -1.766511 -2.548599 -0.000188 16 1 0 -2.741064 1.038164 -0.000893 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2229210 2.3570483 1.3614019 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 186.7235796356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000005 -0.000917 Ang= 0.11 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) = 0.873445432000E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 -0.001926719 0.000442123 0.000004946 2 6 0.002452841 0.000443775 -0.000003085 3 6 -0.005099670 0.000807273 0.000033884 4 6 -0.002644615 -0.004189338 0.000008452 5 6 0.001721710 0.001877689 -0.000023892 6 6 -0.000559666 -0.001879291 0.000003792 7 1 -0.000038426 -0.000248364 -0.000002863 8 1 -0.000116209 -0.000561039 0.000006903 9 1 -0.000559414 0.000169636 0.000002592 10 1 -0.000236537 0.000096662 -0.000000109 11 6 0.002886420 0.003953634 0.000070843 12 1 -0.000674758 0.000306134 -0.000040024 13 6 0.004992354 -0.001638112 -0.000181024 14 1 -0.000076015 0.000796157 0.000069510 15 1 0.000034387 -0.000311225 -0.000013240 16 1 -0.000155684 -0.000065714 0.000063314 ------------------------------------------------------------------- Cartesian Forces: Max 0.005099670 RMS 0.001616275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004801190 RMS 0.000870138 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 Update second derivatives using D2CorX and points 2 3 4 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01484 0.01554 Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04417 0.11488 0.15941 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16018 Eigenvalues --- 0.16224 0.22000 0.22110 0.24449 0.24991 Eigenvalues --- 0.25365 0.28521 0.32860 0.33431 0.33714 Eigenvalues --- 0.33726 0.33871 0.35520 0.37232 0.39555 Eigenvalues --- 0.42354 0.45241 0.46150 0.46466 0.46593 Eigenvalues --- 0.59629 0.62644 RFO step: Lambda=-1.21768294D-04 EMin= 2.36810203D-03 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.00289073 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54146 0.00182 0.00000 0.00345 0.00345 2.54491 R2 2.75747 -0.00027 0.00000 -0.00138 -0.00138 2.75609 R3 2.05667 0.00023 0.00000 0.00035 0.00035 2.05702 R4 2.78649 -0.00016 0.00000 -0.00266 -0.00266 2.78383 R5 2.05871 0.00042 0.00000 0.00115 0.00115 2.05986 R6 2.81302 0.00030 0.00000 -0.00197 -0.00197 2.81105 R7 2.53171 0.00480 0.00000 0.00985 0.00985 2.54156 R8 2.78685 -0.00024 0.00000 -0.00283 -0.00283 2.78402 R9 2.53205 0.00454 0.00000 0.00898 0.00898 2.54103 R10 2.54142 0.00182 0.00000 0.00346 0.00346 2.54489 R11 2.05870 0.00042 0.00000 0.00113 0.00113 2.05983 R12 2.05660 0.00023 0.00000 0.00036 0.00036 2.05696 R13 2.04465 -0.00064 0.00000 -0.00259 -0.00259 2.04206 R14 2.04093 -0.00029 0.00000 -0.00071 -0.00071 2.04023 R15 2.04404 -0.00073 0.00000 -0.00287 -0.00287 2.04117 R16 2.04140 -0.00015 0.00000 -0.00043 -0.00043 2.04097 A1 2.10617 -0.00008 0.00000 0.00009 0.00009 2.10626 A2 2.13133 -0.00006 0.00000 -0.00063 -0.00063 2.13070 A3 2.04569 0.00015 0.00000 0.00054 0.00054 2.04622 A4 2.13385 -0.00018 0.00000 -0.00165 -0.00165 2.13221 A5 2.12409 -0.00031 0.00000 -0.00142 -0.00142 2.12267 A6 2.02524 0.00049 0.00000 0.00307 0.00307 2.02831 A7 2.04325 0.00024 0.00000 0.00150 0.00150 2.04475 A8 2.09895 -0.00053 0.00000 -0.00253 -0.00253 2.09642 A9 2.14099 0.00029 0.00000 0.00103 0.00103 2.14202 A10 2.04347 0.00024 0.00000 0.00146 0.00146 2.04492 A11 2.14175 0.00018 0.00000 0.00055 0.00055 2.14230 A12 2.09797 -0.00042 0.00000 -0.00201 -0.00201 2.09596 A13 2.13381 -0.00017 0.00000 -0.00165 -0.00165 2.13216 A14 2.02489 0.00051 0.00000 0.00323 0.00323 2.02812 A15 2.12449 -0.00034 0.00000 -0.00159 -0.00159 2.12290 A16 2.10583 -0.00005 0.00000 0.00024 0.00024 2.10607 A17 2.04579 0.00013 0.00000 0.00048 0.00048 2.04627 A18 2.13157 -0.00009 0.00000 -0.00072 -0.00072 2.13085 A19 2.15429 0.00059 0.00000 0.00375 0.00375 2.15804 A20 2.15855 -0.00042 0.00000 -0.00384 -0.00384 2.15471 A21 1.97035 -0.00017 0.00000 0.00009 0.00009 1.97043 A22 2.14978 0.00051 0.00000 0.00321 0.00321 2.15298 A23 2.16325 -0.00034 0.00000 -0.00308 -0.00308 2.16016 A24 1.97016 -0.00017 0.00000 -0.00012 -0.00012 1.97004 D1 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D2 -3.14147 0.00000 0.00000 -0.00014 -0.00014 3.14157 D3 -3.14156 0.00000 0.00000 0.00008 0.00008 -3.14149 D4 0.00018 0.00000 0.00000 -0.00015 -0.00015 0.00003 D5 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D6 -3.14151 0.00000 0.00000 -0.00003 -0.00003 -3.14154 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 -0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00011 D10 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D11 3.14143 0.00001 0.00000 0.00013 0.00013 3.14156 D12 -0.00015 0.00000 0.00000 0.00018 0.00018 0.00004 D13 0.00004 -0.00001 0.00000 0.00002 0.00002 0.00005 D14 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D15 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D16 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00006 D17 0.00144 -0.00006 0.00000 -0.00214 -0.00214 -0.00070 D18 3.14041 0.00006 0.00000 0.00036 0.00036 3.14077 D19 -3.14014 -0.00006 0.00000 -0.00208 -0.00208 3.14096 D20 -0.00116 0.00005 0.00000 0.00042 0.00042 -0.00074 D21 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00005 D22 -3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14156 D23 -3.14154 0.00000 0.00000 0.00004 0.00004 -3.14151 D24 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D25 -0.00112 0.00003 0.00000 0.00380 0.00381 0.00269 D26 3.14150 -0.00001 0.00000 0.00517 0.00516 -3.13652 D27 3.14041 0.00004 0.00000 0.00382 0.00383 -3.13895 D28 -0.00015 -0.00001 0.00000 0.00519 0.00518 0.00503 D29 -0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00010 D30 3.14153 0.00000 0.00000 -0.00004 -0.00004 3.14149 D31 3.14151 0.00000 0.00000 0.00006 0.00006 3.14158 D32 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 Item Value Threshold Converged? Maximum Force 0.004801 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.012893 0.001800 NO RMS Displacement 0.002889 0.001200 NO Predicted change in Energy=-6.091013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074348 -1.261984 0.000055 2 6 0 -1.727841 -1.285302 0.000711 3 6 0 -0.922095 -0.052051 0.000228 4 6 0 -1.658792 1.240259 -0.001168 5 6 0 -3.130607 1.175474 -0.001879 6 6 0 -3.796684 0.005034 -0.001251 7 1 0 -3.668354 -2.174151 0.000510 8 1 0 -1.172515 -2.223268 0.001704 9 1 0 -3.654444 2.131368 -0.002869 10 1 0 -4.884191 -0.041406 -0.001685 11 6 0 -1.036453 2.432227 -0.001740 12 1 0 0.038086 2.546624 -0.003651 13 6 0 0.420946 -0.123438 0.000958 14 1 0 0.966138 -1.055890 0.002541 15 1 0 -1.559448 3.376732 0.001815 16 1 0 1.068076 0.741256 -0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.469035 1.473138 0.000000 4 C 2.874895 2.526506 1.487545 0.000000 5 C 2.438109 2.832522 2.526727 1.473240 0.000000 6 C 1.458460 2.438255 2.875157 2.469081 1.346696 7 H 1.088527 2.134396 3.470627 3.961885 3.392516 8 H 2.130972 1.090031 2.185611 3.497498 3.922447 9 H 3.442580 3.922429 3.497579 2.185567 1.090017 10 H 2.182967 3.392615 3.962112 3.470715 2.134445 11 C 4.219030 3.781275 2.486909 1.344653 2.442316 12 H 4.918613 4.219262 2.770392 2.141493 3.452633 13 C 3.676054 2.442788 1.344937 2.486963 3.781628 14 H 4.045740 2.703730 2.138486 3.487489 4.665011 15 H 4.879817 4.665075 3.487517 2.138784 2.704458 16 H 4.601375 3.453128 2.142455 2.772150 4.221077 6 7 8 9 10 6 C 0.000000 7 H 2.182961 0.000000 8 H 3.442616 2.496323 0.000000 9 H 2.131087 4.305542 5.012269 0.000000 10 H 1.088498 2.454968 4.305471 2.496643 0.000000 11 C 3.675614 5.305245 4.657483 2.635221 4.574270 12 H 4.600560 6.001952 4.921123 3.715806 5.561180 13 C 4.219587 4.574691 2.635982 4.657571 5.305772 14 H 4.879555 4.767498 2.436515 5.613236 5.937639 15 H 4.046429 5.937995 5.613352 2.437204 4.768396 16 H 4.920154 5.561778 3.715999 4.922866 6.003503 11 12 13 14 15 11 C 0.000000 12 H 1.080614 0.000000 13 C 2.942013 2.697375 0.000000 14 H 4.022108 3.720138 1.080141 0.000000 15 H 1.079642 1.800340 4.021586 5.101640 0.000000 16 H 2.699709 2.078520 1.080034 1.800037 3.721508 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 1.848882 0.729767 0.000037 2 6 0 0.690391 1.416445 0.000053 3 6 0 -0.620115 0.743607 0.000043 4 6 0 -0.619562 -0.743938 -0.000125 5 6 0 0.691417 -1.416077 -0.000197 6 6 0 1.849472 -0.728693 -0.000063 7 1 0 2.816487 1.228397 0.000142 8 1 0 0.672066 2.506322 0.000144 9 1 0 0.673506 -2.505947 -0.000288 10 1 0 2.817432 -1.226570 -0.000025 11 6 0 -1.750266 -1.471675 -0.000167 12 1 0 -2.740592 -1.039268 -0.002498 13 6 0 -1.751802 1.470338 0.000100 14 1 0 -1.764050 2.550409 0.000791 15 1 0 -1.763273 -2.551229 0.004278 16 1 0 -2.742074 1.039251 -0.000638 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2169237 2.3548035 1.3595828 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 186.6442534194 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000141 Ang= 0.02 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) = 0.872977161597E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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 -0.000037490 0.000146605 0.000006372 2 6 0.000183308 -0.000022765 0.000028458 3 6 0.001698558 0.000432151 -0.000095557 4 6 0.000886883 0.001026211 -0.000037764 5 6 0.000102004 0.000139804 0.000078261 6 6 0.000137018 -0.000106711 -0.000001596 7 1 0.000075669 -0.000131669 -0.000004814 8 1 -0.000217702 -0.000140837 -0.000004898 9 1 -0.000249931 -0.000122437 -0.000006045 10 1 -0.000082379 0.000135280 -0.000008907 11 6 -0.000209819 -0.001063221 0.000161425 12 1 -0.000357172 -0.000086054 0.000022498 13 6 -0.001398281 -0.000223891 -0.000005037 14 1 -0.000256283 0.000275918 -0.000006553 15 1 -0.000027302 -0.000227123 -0.000143313 16 1 -0.000247082 -0.000031261 0.000017469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698558 RMS 0.000429573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001900064 RMS 0.000308844 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 2 3 4 6 5 7 8 DE= -4.68D-05 DEPred=-6.09D-05 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 7.1352D-01 6.2135D-02 Trust test= 7.69D-01 RLast= 2.07D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00243 0.01484 0.01555 Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04269 0.11457 0.15144 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16019 Eigenvalues --- 0.16181 0.21999 0.22245 0.24449 0.24976 Eigenvalues --- 0.25407 0.28550 0.33052 0.33633 0.33714 Eigenvalues --- 0.33726 0.34415 0.36409 0.37233 0.40921 Eigenvalues --- 0.42358 0.45778 0.46465 0.46643 0.48526 Eigenvalues --- 0.59628 0.78767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.81369502D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81567 0.18433 Iteration 1 RMS(Cart)= 0.00701616 RMS(Int)= 0.00010603 Iteration 2 RMS(Cart)= 0.00010739 RMS(Int)= 0.00001875 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54491 -0.00008 -0.00064 0.00101 0.00037 2.54528 R2 2.75609 -0.00006 0.00025 -0.00041 -0.00015 2.75594 R3 2.05702 0.00007 -0.00006 0.00034 0.00027 2.05729 R4 2.78383 0.00014 0.00049 -0.00020 0.00029 2.78412 R5 2.05986 0.00001 -0.00021 0.00039 0.00018 2.06003 R6 2.81105 -0.00030 0.00036 -0.00074 -0.00038 2.81068 R7 2.54156 -0.00190 -0.00182 -0.00030 -0.00212 2.53944 R8 2.78402 0.00013 0.00052 -0.00025 0.00027 2.78429 R9 2.54103 -0.00150 -0.00165 0.00055 -0.00110 2.53992 R10 2.54489 -0.00007 -0.00064 0.00103 0.00039 2.54527 R11 2.05983 0.00001 -0.00021 0.00039 0.00018 2.06001 R12 2.05696 0.00008 -0.00007 0.00036 0.00029 2.05725 R13 2.04206 -0.00036 0.00048 -0.00129 -0.00081 2.04125 R14 2.04023 -0.00019 0.00013 -0.00040 -0.00027 2.03995 R15 2.04117 -0.00037 0.00053 -0.00136 -0.00083 2.04034 R16 2.04097 -0.00017 0.00008 -0.00032 -0.00024 2.04073 A1 2.10626 0.00000 -0.00002 -0.00005 -0.00007 2.10620 A2 2.13070 -0.00014 0.00012 -0.00074 -0.00062 2.13008 A3 2.04622 0.00014 -0.00010 0.00078 0.00069 2.04691 A4 2.13221 -0.00004 0.00030 -0.00037 -0.00007 2.13214 A5 2.12267 -0.00025 0.00026 -0.00166 -0.00140 2.12127 A6 2.02831 0.00029 -0.00057 0.00204 0.00147 2.02978 A7 2.04475 0.00005 -0.00028 0.00042 0.00015 2.04490 A8 2.09642 -0.00003 0.00047 -0.00061 -0.00015 2.09627 A9 2.14202 -0.00002 -0.00019 0.00019 0.00000 2.14202 A10 2.04492 -0.00001 -0.00027 0.00025 -0.00002 2.04490 A11 2.14230 -0.00005 -0.00010 -0.00003 -0.00013 2.14217 A12 2.09596 0.00006 0.00037 -0.00022 0.00015 2.09612 A13 2.13216 -0.00003 0.00030 -0.00034 -0.00003 2.13213 A14 2.02812 0.00030 -0.00060 0.00216 0.00156 2.02968 A15 2.12290 -0.00027 0.00029 -0.00182 -0.00153 2.12138 A16 2.10607 0.00003 -0.00004 0.00009 0.00005 2.10611 A17 2.04627 0.00013 -0.00009 0.00074 0.00065 2.04692 A18 2.13085 -0.00016 0.00013 -0.00083 -0.00069 2.13015 A19 2.15804 0.00003 -0.00069 0.00136 0.00058 2.15861 A20 2.15471 -0.00015 0.00071 -0.00145 -0.00084 2.15388 A21 1.97043 0.00012 -0.00002 0.00014 0.00004 1.97047 A22 2.15298 0.00001 -0.00059 0.00117 0.00057 2.15355 A23 2.16016 -0.00019 0.00057 -0.00154 -0.00098 2.15918 A24 1.97004 0.00018 0.00002 0.00037 0.00038 1.97041 D1 0.00006 0.00000 -0.00002 -0.00009 -0.00011 -0.00005 D2 3.14157 0.00000 0.00003 0.00010 0.00012 -3.14149 D3 -3.14149 -0.00001 -0.00001 -0.00026 -0.00028 3.14142 D4 0.00003 0.00000 0.00003 -0.00007 -0.00004 -0.00001 D5 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00007 D6 -3.14154 -0.00001 0.00001 -0.00022 -0.00022 3.14143 D7 -3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D8 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D9 -0.00011 0.00001 0.00002 0.00020 0.00022 0.00012 D10 3.14156 0.00000 0.00001 -0.00001 -0.00001 3.14155 D11 3.14156 0.00000 -0.00002 0.00002 0.00000 3.14156 D12 0.00004 -0.00001 -0.00003 -0.00020 -0.00023 -0.00019 D13 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00007 D14 -3.14158 0.00000 -0.00001 0.00007 0.00007 -3.14151 D15 3.14157 0.00000 0.00001 0.00011 0.00012 -3.14149 D16 -0.00006 0.00001 0.00000 0.00030 0.00030 0.00025 D17 -0.00070 0.00001 0.00039 0.00823 0.00863 0.00792 D18 3.14077 0.00002 -0.00007 -0.00160 -0.00167 3.13911 D19 3.14096 0.00000 0.00038 0.00800 0.00839 -3.13384 D20 -0.00074 0.00001 -0.00008 -0.00183 -0.00191 -0.00265 D21 0.00005 0.00000 -0.00001 -0.00008 -0.00009 -0.00005 D22 3.14156 0.00001 0.00001 0.00021 0.00022 -3.14141 D23 -3.14151 -0.00001 -0.00001 -0.00027 -0.00028 3.14140 D24 0.00000 0.00000 0.00001 0.00002 0.00004 0.00004 D25 0.00269 -0.00002 -0.00070 -0.00831 -0.00902 -0.00633 D26 -3.13652 -0.00012 -0.00095 -0.03497 -0.03592 3.11074 D27 -3.13895 -0.00002 -0.00071 -0.00812 -0.00882 3.13542 D28 0.00503 -0.00012 -0.00096 -0.03477 -0.03573 -0.03070 D29 -0.00010 0.00001 0.00001 0.00021 0.00022 0.00012 D30 3.14149 0.00001 0.00001 0.00031 0.00032 -3.14137 D31 3.14158 0.00000 -0.00001 -0.00010 -0.00011 3.14146 D32 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.001900 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.047982 0.001800 NO RMS Displacement 0.007020 0.001200 NO Predicted change in Energy=-9.057976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074138 -1.261890 -0.000566 2 6 0 -1.727435 -1.285229 0.000328 3 6 0 -0.921676 -0.051801 0.001825 4 6 0 -1.658161 1.240402 0.002475 5 6 0 -3.130121 1.175709 0.001480 6 6 0 -3.796336 0.005113 -0.000014 7 1 0 -3.667667 -2.174538 -0.001829 8 1 0 -1.173388 -2.224059 -0.000167 9 1 0 -3.655431 2.130902 0.001790 10 1 0 -4.884029 -0.040542 -0.000951 11 6 0 -1.035834 2.431715 0.003736 12 1 0 0.038220 2.546454 0.010063 13 6 0 0.420240 -0.123247 0.002730 14 1 0 0.965662 -1.055027 -0.004720 15 1 0 -1.558955 3.375597 -0.023576 16 1 0 1.066522 0.741923 0.001604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.469295 1.473294 0.000000 4 C 2.875146 2.526582 1.487347 0.000000 5 C 2.438243 2.832622 2.526660 1.473381 0.000000 6 C 1.458378 2.438306 2.875224 2.469360 1.346901 7 H 1.088671 2.134332 3.470806 3.962316 3.393100 8 H 2.130403 1.090124 2.186793 3.498214 3.922656 9 H 3.442230 3.922642 3.498230 2.186796 1.090112 10 H 2.183437 3.393131 3.962371 3.470887 2.134355 11 C 4.218700 3.780740 2.486140 1.344069 2.442047 12 H 4.918371 4.218937 2.769909 2.140920 3.452158 13 C 3.675213 2.441867 1.343816 2.485817 3.780522 14 H 4.045095 2.702922 2.137416 3.486186 4.663867 15 H 4.878790 4.663931 3.486234 2.137657 2.703460 16 H 4.600037 3.451890 2.140778 2.769907 4.219003 6 7 8 9 10 6 C 0.000000 7 H 2.183446 0.000000 8 H 3.442247 2.494771 0.000000 9 H 2.130455 4.305459 5.012606 0.000000 10 H 1.088651 2.456314 4.305416 2.494921 0.000000 11 C 3.675430 5.305106 4.657807 2.636813 4.573914 12 H 4.600254 6.001792 4.921980 3.716962 5.560684 13 C 4.218530 4.573707 2.636867 4.657497 5.304915 14 H 4.878580 4.766660 2.437661 5.612903 5.937009 15 H 4.045564 5.937267 5.612963 2.438262 4.767246 16 H 4.918362 5.560423 3.716752 4.922002 6.001777 11 12 13 14 15 11 C 0.000000 12 H 1.080183 0.000000 13 C 2.940745 2.696905 0.000000 14 H 4.020376 3.719010 1.079701 0.000000 15 H 1.079497 1.799882 4.019927 5.099458 0.000000 16 H 2.697277 2.076972 1.079908 1.799789 3.718871 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 1.849142 0.729022 -0.000556 2 6 0 0.690753 1.416255 -0.000388 3 6 0 -0.620108 0.743769 0.000431 4 6 0 -0.620253 -0.743577 0.001229 5 6 0 0.690550 -1.416367 0.001046 6 6 0 1.849065 -0.729356 0.000142 7 1 0 2.816761 1.227938 -0.001319 8 1 0 0.674383 2.506255 -0.001000 9 1 0 0.673852 -2.506351 0.001455 10 1 0 2.816609 -1.228376 -0.000196 11 6 0 -1.750901 -1.470321 0.001920 12 1 0 -2.740812 -1.038073 0.007642 13 6 0 -1.750513 1.470424 0.000622 14 1 0 -1.762878 2.550028 -0.006942 15 1 0 -1.763883 -2.549397 -0.025292 16 1 0 -2.740447 1.038881 -0.001023 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180541 2.3552485 1.3599389 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 186.6587099621 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000210 Ang= -0.02 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) = 0.873192334002E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 0.000145878 0.000115239 -0.000019693 2 6 -0.000169607 -0.000062478 -0.000059228 3 6 0.000340286 0.000088259 0.000615289 4 6 0.000264062 0.000544853 0.000358855 5 6 -0.000062915 -0.000097303 -0.000313104 6 6 0.000194678 0.000065762 -0.000002828 7 1 0.000066896 -0.000028650 0.000010660 8 1 -0.000111612 -0.000002457 0.000025254 9 1 -0.000066045 -0.000096113 0.000034843 10 1 0.000002713 0.000074982 0.000035283 11 6 -0.000112618 -0.000474826 -0.001695862 12 1 -0.000123766 -0.000055165 0.000233452 13 6 -0.000172551 -0.000126480 -0.000750583 14 1 -0.000091033 0.000065252 0.000288349 15 1 -0.000058651 -0.000047341 0.001018095 16 1 -0.000045715 0.000036466 0.000221216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695862 RMS 0.000360812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895394 RMS 0.000189569 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 2 3 4 6 5 7 8 9 DE= 2.15D-05 DEPred=-9.06D-06 R=-2.38D+00 Trust test=-2.38D+00 RLast= 5.38D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.01475 0.01547 0.02127 Eigenvalues --- 0.02151 0.02154 0.02154 0.02155 0.02156 Eigenvalues --- 0.02156 0.02690 0.03197 0.07824 0.13199 Eigenvalues --- 0.16000 0.16000 0.16001 0.16011 0.16016 Eigenvalues --- 0.16167 0.21983 0.22092 0.24434 0.24886 Eigenvalues --- 0.25375 0.28274 0.29549 0.33577 0.33714 Eigenvalues --- 0.33726 0.33888 0.36175 0.37234 0.40506 Eigenvalues --- 0.42362 0.45336 0.46468 0.46685 0.48803 Eigenvalues --- 0.59626 0.73105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.10378613D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.20060 0.71916 0.08025 Iteration 1 RMS(Cart)= 0.00443132 RMS(Int)= 0.00006011 Iteration 2 RMS(Cart)= 0.00005810 RMS(Int)= 0.00002242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54528 -0.00027 -0.00057 0.00091 0.00034 2.54562 R2 2.75594 -0.00010 0.00023 -0.00039 -0.00016 2.75577 R3 2.05729 -0.00001 -0.00025 0.00034 0.00010 2.05739 R4 2.78412 0.00006 -0.00002 -0.00016 -0.00018 2.78394 R5 2.06003 -0.00005 -0.00023 0.00041 0.00018 2.06021 R6 2.81068 0.00001 0.00046 -0.00088 -0.00043 2.81025 R7 2.53944 -0.00031 0.00090 -0.00105 -0.00015 2.53930 R8 2.78429 -0.00002 0.00001 -0.00024 -0.00023 2.78406 R9 2.53992 -0.00065 0.00016 -0.00011 0.00006 2.53998 R10 2.54527 -0.00026 -0.00059 0.00093 0.00035 2.54562 R11 2.06001 -0.00005 -0.00023 0.00041 0.00018 2.06019 R12 2.05725 -0.00001 -0.00026 0.00037 0.00011 2.05736 R13 2.04125 -0.00013 0.00086 -0.00156 -0.00071 2.04054 R14 2.03995 -0.00004 0.00028 0.00023 0.00050 2.04046 R15 2.04034 -0.00010 0.00089 -0.00163 -0.00074 2.03960 R16 2.04073 0.00000 0.00023 0.00034 0.00056 2.04129 A1 2.10620 0.00003 0.00004 -0.00008 -0.00004 2.10616 A2 2.13008 -0.00009 0.00055 -0.00069 -0.00014 2.12994 A3 2.04691 0.00006 -0.00059 0.00077 0.00018 2.04709 A4 2.13214 0.00000 0.00019 -0.00035 -0.00017 2.13197 A5 2.12127 -0.00010 0.00123 -0.00181 -0.00057 2.12069 A6 2.02978 0.00010 -0.00142 0.00216 0.00074 2.03052 A7 2.04490 -0.00005 -0.00024 0.00043 0.00020 2.04509 A8 2.09627 -0.00001 0.00032 -0.00063 -0.00031 2.09597 A9 2.14202 0.00007 -0.00008 0.00019 0.00011 2.14213 A10 2.04490 -0.00003 -0.00010 0.00023 0.00013 2.04503 A11 2.14217 0.00004 0.00006 -0.00009 -0.00003 2.14214 A12 2.09612 -0.00001 0.00004 -0.00013 -0.00009 2.09602 A13 2.13213 0.00000 0.00016 -0.00031 -0.00015 2.13197 A14 2.02968 0.00011 -0.00151 0.00231 0.00080 2.03048 A15 2.12138 -0.00011 0.00135 -0.00200 -0.00065 2.12073 A16 2.10611 0.00005 -0.00006 0.00009 0.00003 2.10615 A17 2.04692 0.00005 -0.00056 0.00072 0.00016 2.04708 A18 2.13015 -0.00010 0.00061 -0.00080 -0.00019 2.12996 A19 2.15861 -0.00001 -0.00076 0.00209 0.00122 2.15984 A20 2.15388 -0.00004 0.00098 -0.00153 -0.00066 2.15322 A21 1.97047 0.00007 -0.00004 -0.00026 -0.00040 1.97007 A22 2.15355 -0.00002 -0.00071 0.00188 0.00113 2.15468 A23 2.15918 -0.00005 0.00103 -0.00173 -0.00073 2.15845 A24 1.97041 0.00007 -0.00029 -0.00006 -0.00039 1.97003 D1 -0.00005 0.00000 0.00008 -0.00013 -0.00005 -0.00010 D2 -3.14149 -0.00002 -0.00009 -0.00002 -0.00011 -3.14159 D3 3.14142 0.00002 0.00021 -0.00021 0.00001 3.14143 D4 -0.00001 0.00000 0.00005 -0.00009 -0.00005 -0.00006 D5 -0.00007 0.00001 0.00009 -0.00007 0.00002 -0.00005 D6 3.14143 0.00003 0.00017 -0.00009 0.00009 3.14151 D7 -3.14155 -0.00001 -0.00003 0.00000 -0.00004 -3.14158 D8 -0.00005 0.00001 0.00005 -0.00002 0.00003 -0.00002 D9 0.00012 -0.00002 -0.00017 0.00017 0.00000 0.00011 D10 3.14155 -0.00001 0.00001 -0.00009 -0.00008 3.14147 D11 3.14156 0.00001 -0.00001 0.00006 0.00005 -3.14158 D12 -0.00019 0.00001 0.00017 -0.00020 -0.00003 -0.00022 D13 -0.00007 0.00002 0.00009 -0.00001 0.00008 0.00001 D14 -3.14151 -0.00004 -0.00006 -0.00017 -0.00023 3.14145 D15 -3.14149 0.00001 -0.00009 0.00025 0.00016 -3.14133 D16 0.00025 -0.00004 -0.00024 0.00010 -0.00015 0.00010 D17 0.00792 -0.00025 -0.00673 -0.00305 -0.00977 -0.00185 D18 3.13911 0.00019 0.00130 0.00844 0.00974 -3.13434 D19 -3.13384 -0.00024 -0.00654 -0.00332 -0.00986 3.13949 D20 -0.00265 0.00019 0.00149 0.00816 0.00966 0.00700 D21 -0.00005 -0.00001 0.00007 -0.00018 -0.00011 -0.00016 D22 -3.14141 -0.00004 -0.00017 0.00000 -0.00017 -3.14157 D23 3.14140 0.00005 0.00022 -0.00003 0.00019 3.14159 D24 0.00004 0.00001 -0.00002 0.00016 0.00013 0.00017 D25 -0.00633 -0.00017 0.00690 -0.01881 -0.01191 -0.01824 D26 3.11074 0.00090 0.02830 -0.00288 0.02542 3.13616 D27 3.13542 -0.00023 0.00675 -0.01897 -0.01223 3.12319 D28 -0.03070 0.00084 0.02814 -0.00304 0.02510 -0.00559 D29 0.00012 -0.00001 -0.00017 0.00023 0.00006 0.00018 D30 -3.14137 -0.00003 -0.00025 0.00025 0.00000 -3.14138 D31 3.14146 0.00003 0.00009 0.00004 0.00012 3.14158 D32 -0.00003 0.00001 0.00000 0.00005 0.00005 0.00003 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.026543 0.001800 NO RMS Displacement 0.004432 0.001200 NO Predicted change in Energy=-2.838619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074202 -1.261848 0.000747 2 6 0 -1.727323 -1.285326 -0.000030 3 6 0 -0.921697 -0.051926 -0.001817 4 6 0 -1.657903 1.240177 -0.002599 5 6 0 -3.129757 1.175867 -0.001500 6 6 0 -3.796184 0.005180 -0.000038 7 1 0 -3.667719 -2.174565 0.001919 8 1 0 -1.173860 -2.224610 0.000541 9 1 0 -3.655635 2.130853 -0.002110 10 1 0 -4.883948 -0.040157 0.000572 11 6 0 -1.035368 2.431415 -0.004055 12 1 0 0.038087 2.547334 0.011607 13 6 0 0.420124 -0.123691 -0.002393 14 1 0 0.966172 -1.054677 0.000058 15 1 0 -1.559470 3.375436 -0.009530 16 1 0 1.066158 0.742021 0.002835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.469250 1.473198 0.000000 4 C 2.875073 2.526458 1.487121 0.000000 5 C 2.438349 2.832719 2.526461 1.473259 0.000000 6 C 1.458293 2.438359 2.875055 2.469306 1.347084 7 H 1.088722 2.134452 3.470770 3.962302 3.393348 8 H 2.130308 1.090218 2.187269 3.498436 3.922853 9 H 3.442165 3.922840 3.498420 2.187290 1.090205 10 H 2.183509 3.393336 3.962269 3.470826 2.134457 11 C 4.218657 3.780606 2.485943 1.344099 2.441900 12 H 4.918977 4.219726 2.770834 2.141318 3.452004 13 C 3.675014 2.441502 1.343739 2.485625 3.780278 14 H 4.045682 2.703352 2.137653 3.485991 4.663900 15 H 4.878414 4.663793 3.486205 2.137538 2.702585 16 H 4.599791 3.451620 2.140547 2.769241 4.218287 6 7 8 9 10 6 C 0.000000 7 H 2.183528 0.000000 8 H 3.442172 2.494362 0.000000 9 H 2.130316 4.305437 5.012911 0.000000 10 H 1.088708 2.456605 4.305414 2.494403 0.000000 11 C 3.675424 5.305126 4.658087 2.637450 4.573867 12 H 4.600469 6.002451 4.923452 3.717153 5.560725 13 C 4.218278 4.573463 2.637168 4.657765 5.304731 14 H 4.878866 4.767295 2.438950 5.613262 5.937437 15 H 4.044948 5.936948 5.613315 2.437816 4.766396 16 H 4.917857 5.560222 3.717335 4.921809 6.001297 11 12 13 14 15 11 C 0.000000 12 H 1.079809 0.000000 13 C 2.940583 2.698244 0.000000 14 H 4.019829 3.719672 1.079310 0.000000 15 H 1.079763 1.799553 4.020290 5.099496 0.000000 16 H 2.696389 2.077537 1.080206 1.799481 3.718729 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 1.849264 0.728735 0.000438 2 6 0 0.690826 1.416236 -0.000131 3 6 0 -0.619940 0.743777 -0.000790 4 6 0 -0.620356 -0.743345 -0.000657 5 6 0 0.690131 -1.416482 0.000142 6 6 0 1.848911 -0.729558 0.000549 7 1 0 2.816932 1.227667 0.000775 8 1 0 0.675245 2.506343 -0.000222 9 1 0 0.673971 -2.506567 0.000211 10 1 0 2.816332 -1.228939 0.000940 11 6 0 -1.751185 -1.469862 -0.001049 12 1 0 -2.741126 -1.038874 0.014888 13 6 0 -1.750067 1.470720 -0.001197 14 1 0 -1.763316 2.549948 0.000597 15 1 0 -1.763459 -2.549545 -0.005854 16 1 0 -2.740074 1.038638 0.004837 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2181499 2.3554124 1.3600069 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 186.6601070927 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000063 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) = 0.873026185798E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 0.000320957 0.000078570 -0.000013585 2 6 -0.000456452 -0.000158449 -0.000113996 3 6 0.000361651 -0.000109410 0.000099608 4 6 0.000313399 0.000708839 -0.000121497 5 6 -0.000290464 -0.000284243 -0.000322658 6 6 0.000246455 0.000234661 0.000002597 7 1 0.000077640 0.000004416 0.000013419 8 1 -0.000086693 0.000080503 0.000006263 9 1 0.000021257 -0.000113766 0.000010548 10 1 0.000036840 0.000067181 0.000033314 11 6 -0.000427053 -0.000303863 0.000913648 12 1 0.000036835 -0.000117952 -0.000585763 13 6 -0.000017392 0.000213914 0.000636816 14 1 -0.000064259 -0.000105736 -0.000192380 15 1 0.000015175 -0.000139620 -0.000071535 16 1 -0.000087897 -0.000055043 -0.000294800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913648 RMS 0.000275531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671568 RMS 0.000156904 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 2 3 4 6 5 7 8 9 10 DE= -1.66D-05 DEPred=-2.84D-05 R= 5.85D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 3.5676D-01 1.3272D-01 Trust test= 5.85D-01 RLast= 4.42D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00237 0.01202 0.01464 0.01546 0.02102 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.02158 0.02364 0.04289 0.06792 0.10915 Eigenvalues --- 0.16000 0.16000 0.16006 0.16010 0.16021 Eigenvalues --- 0.16135 0.21992 0.22238 0.24437 0.24883 Eigenvalues --- 0.25371 0.29062 0.29997 0.33519 0.33714 Eigenvalues --- 0.33726 0.33944 0.35837 0.37238 0.40868 Eigenvalues --- 0.42375 0.45164 0.46481 0.46729 0.48384 Eigenvalues --- 0.59621 0.74659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.50454343D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.31866 0.15971 0.46666 0.05497 Iteration 1 RMS(Cart)= 0.00438051 RMS(Int)= 0.00004058 Iteration 2 RMS(Cart)= 0.00004135 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54562 -0.00044 -0.00061 0.00099 0.00037 2.54599 R2 2.75577 -0.00007 0.00027 -0.00064 -0.00037 2.75540 R3 2.05739 -0.00005 -0.00023 0.00044 0.00021 2.05760 R4 2.78394 0.00011 0.00012 -0.00015 -0.00004 2.78390 R5 2.06021 -0.00011 -0.00028 0.00046 0.00019 2.06040 R6 2.81025 0.00014 0.00059 -0.00105 -0.00045 2.80980 R7 2.53930 -0.00017 0.00066 -0.00145 -0.00078 2.53851 R8 2.78406 0.00003 0.00017 -0.00030 -0.00012 2.78393 R9 2.53998 -0.00067 0.00004 -0.00057 -0.00053 2.53945 R10 2.54562 -0.00044 -0.00063 0.00102 0.00039 2.54601 R11 2.06019 -0.00011 -0.00028 0.00047 0.00019 2.06038 R12 2.05736 -0.00004 -0.00024 0.00048 0.00023 2.05759 R13 2.04054 0.00002 0.00105 -0.00201 -0.00096 2.03958 R14 2.04046 -0.00013 -0.00016 -0.00004 -0.00020 2.04026 R15 2.03960 0.00006 0.00109 -0.00208 -0.00098 2.03862 R16 2.04129 -0.00010 -0.00023 0.00011 -0.00012 2.04117 A1 2.10616 0.00006 0.00005 -0.00007 -0.00002 2.10614 A2 2.12994 -0.00009 0.00046 -0.00108 -0.00062 2.12931 A3 2.04709 0.00004 -0.00051 0.00116 0.00064 2.04773 A4 2.13197 0.00003 0.00024 -0.00043 -0.00019 2.13179 A5 2.12069 -0.00005 0.00120 -0.00254 -0.00134 2.11936 A6 2.03052 0.00002 -0.00144 0.00296 0.00152 2.03204 A7 2.04509 -0.00011 -0.00029 0.00048 0.00019 2.04528 A8 2.09597 0.00004 0.00042 -0.00082 -0.00040 2.09557 A9 2.14213 0.00007 -0.00013 0.00034 0.00021 2.14233 A10 2.04503 -0.00007 -0.00015 0.00024 0.00009 2.04512 A11 2.14214 0.00006 0.00006 -0.00004 0.00002 2.14216 A12 2.09602 0.00001 0.00010 -0.00021 -0.00011 2.09591 A13 2.13197 0.00003 0.00021 -0.00038 -0.00016 2.13181 A14 2.03048 0.00002 -0.00154 0.00316 0.00162 2.03211 A15 2.12073 -0.00005 0.00133 -0.00278 -0.00146 2.11927 A16 2.10615 0.00007 -0.00006 0.00015 0.00009 2.10624 A17 2.04708 0.00003 -0.00047 0.00108 0.00061 2.04769 A18 2.12996 -0.00010 0.00053 -0.00123 -0.00070 2.12926 A19 2.15984 -0.00012 -0.00134 0.00230 0.00097 2.16080 A20 2.15322 0.00001 0.00109 -0.00213 -0.00103 2.15219 A21 1.97007 0.00012 0.00025 -0.00014 0.00012 1.97019 A22 2.15468 -0.00012 -0.00124 0.00208 0.00084 2.15552 A23 2.15845 0.00003 0.00118 -0.00227 -0.00109 2.15736 A24 1.97003 0.00010 0.00007 0.00019 0.00027 1.97030 D1 -0.00010 0.00002 0.00009 0.00004 0.00013 0.00002 D2 -3.14159 0.00001 0.00001 0.00001 0.00003 -3.14157 D3 3.14143 0.00003 0.00013 -0.00003 0.00011 3.14154 D4 -0.00006 0.00001 0.00006 -0.00005 0.00001 -0.00005 D5 -0.00005 0.00000 0.00005 -0.00004 0.00001 -0.00004 D6 3.14151 0.00001 0.00006 -0.00001 0.00005 3.14156 D7 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D8 -0.00002 0.00001 0.00001 0.00006 0.00007 0.00004 D9 0.00011 -0.00002 -0.00011 0.00002 -0.00009 0.00003 D10 3.14147 0.00002 0.00006 0.00005 0.00011 3.14158 D11 -3.14158 -0.00001 -0.00004 0.00005 0.00001 -3.14157 D12 -0.00022 0.00003 0.00013 0.00007 0.00020 -0.00002 D13 0.00001 -0.00001 0.00001 -0.00008 -0.00008 -0.00006 D14 3.14145 0.00003 0.00012 0.00004 0.00016 -3.14158 D15 -3.14133 -0.00005 -0.00017 -0.00011 -0.00028 3.14158 D16 0.00010 -0.00001 -0.00006 0.00002 -0.00004 0.00006 D17 -0.00185 0.00014 0.00228 -0.00088 0.00139 -0.00046 D18 -3.13434 -0.00027 -0.00579 0.00002 -0.00576 -3.14010 D19 3.13949 0.00018 0.00246 -0.00086 0.00160 3.14109 D20 0.00700 -0.00023 -0.00561 0.00005 -0.00555 0.00145 D21 -0.00016 0.00004 0.00012 0.00009 0.00021 0.00005 D22 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D23 3.14159 0.00000 0.00002 -0.00003 -0.00002 3.14157 D24 0.00017 -0.00003 -0.00011 -0.00011 -0.00022 -0.00005 D25 -0.01824 0.00048 0.01261 0.00991 0.02251 0.00428 D26 3.13616 -0.00008 0.00113 0.00538 0.00651 -3.14051 D27 3.12319 0.00052 0.01272 0.01004 0.02276 -3.13724 D28 -0.00559 -0.00004 0.00125 0.00551 0.00676 0.00116 D29 0.00018 -0.00004 -0.00015 -0.00003 -0.00018 0.00000 D30 -3.14138 -0.00004 -0.00016 -0.00006 -0.00022 3.14159 D31 3.14158 0.00000 -0.00003 0.00006 0.00003 -3.14157 D32 0.00003 -0.00001 -0.00004 0.00003 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.030317 0.001800 NO RMS Displacement 0.004380 0.001200 NO Predicted change in Energy=-1.204991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074058 -1.261641 -0.000102 2 6 0 -1.726983 -1.285258 0.000472 3 6 0 -0.921471 -0.051806 0.000231 4 6 0 -1.657420 1.240168 -0.000645 5 6 0 -3.129221 1.176149 -0.001279 6 6 0 -3.795787 0.005304 -0.001025 7 1 0 -3.667158 -2.174761 0.000026 8 1 0 -1.174821 -2.225422 0.001139 9 1 0 -3.656509 2.130472 -0.001948 10 1 0 -4.883706 -0.039241 -0.001490 11 6 0 -1.034915 2.431107 -0.000957 12 1 0 0.038048 2.547838 -0.004436 13 6 0 0.419913 -0.123966 0.000845 14 1 0 0.966189 -1.054219 0.001935 15 1 0 -1.559866 3.374551 -0.000613 16 1 0 1.065238 0.742210 0.002053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347282 0.000000 3 C 2.469278 1.473179 0.000000 4 C 2.875050 2.526385 1.486882 0.000000 5 C 2.438414 2.832808 2.526269 1.473193 0.000000 6 C 1.458095 2.438340 2.874883 2.469312 1.347289 7 H 1.088833 2.134361 3.470697 3.962423 3.393814 8 H 2.129783 1.090317 2.188332 3.499032 3.923056 9 H 3.441756 3.923046 3.498967 2.188378 1.090305 10 H 2.183825 3.393739 3.962255 3.470707 2.134336 11 C 4.218352 3.780255 2.485503 1.343818 2.441524 12 H 4.919080 4.219951 2.771073 2.141174 3.451541 13 C 3.674525 2.440853 1.343324 2.485191 3.779769 14 H 4.045568 2.703064 2.137310 3.485332 4.663360 15 H 4.877197 4.662805 3.485321 2.136611 2.701083 16 H 4.598825 3.450670 2.139503 2.767821 4.216847 6 7 8 9 10 6 C 0.000000 7 H 2.183857 0.000000 8 H 3.441745 2.492853 0.000000 9 H 2.129728 4.305247 5.013243 0.000000 10 H 1.088831 2.457730 4.305255 2.492723 0.000000 11 C 3.675178 5.304972 4.658631 2.638775 4.573380 12 H 4.600302 6.002626 4.924946 3.718058 5.560274 13 C 4.217682 4.572736 2.638047 4.658295 5.304296 14 H 4.878423 4.766920 2.440418 5.613520 5.937294 15 H 4.043658 5.935954 5.613195 2.437959 4.764650 16 H 4.916564 5.559163 3.718158 4.921603 6.000050 11 12 13 14 15 11 C 0.000000 12 H 1.079300 0.000000 13 C 2.940226 2.698960 0.000000 14 H 4.018945 3.719717 1.078790 0.000000 15 H 1.079657 1.799110 4.019844 5.098525 0.000000 16 H 2.695000 2.077367 1.080142 1.799157 3.717579 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 1.849296 0.728365 -0.000058 2 6 0 0.690822 1.416193 -0.000060 3 6 0 -0.619934 0.743753 -0.000001 4 6 0 -0.620647 -0.743128 0.000099 5 6 0 0.689587 -1.416614 0.000048 6 6 0 1.848628 -0.729730 -0.000024 7 1 0 2.816849 1.227763 -0.000154 8 1 0 0.676908 2.506421 -0.000111 9 1 0 0.674878 -2.506821 0.000093 10 1 0 2.815746 -1.229967 -0.000056 11 6 0 -1.751368 -1.469294 0.000143 12 1 0 -2.741253 -1.039175 -0.003725 13 6 0 -1.749417 1.470931 0.000014 14 1 0 -1.763128 2.549633 0.000394 15 1 0 -1.762718 -2.548891 0.001194 16 1 0 -2.739081 1.038184 0.001400 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2185280 2.3558966 1.3602336 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 186.6693554966 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000077 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) = 0.872936819015E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 0.000513908 -0.000022144 -0.000002675 2 6 -0.000804696 -0.000245352 -0.000017484 3 6 -0.000080237 -0.000428773 -0.000055672 4 6 0.000061123 0.000552691 0.000029339 5 6 -0.000549424 -0.000523852 0.000074744 6 6 0.000244695 0.000451055 -0.000000516 7 1 0.000061011 0.000084115 0.000004326 8 1 0.000013585 0.000214247 -0.000001188 9 1 0.000194360 -0.000090483 -0.000002184 10 1 0.000098239 0.000011190 -0.000006956 11 6 -0.000524037 -0.000002073 -0.000225066 12 1 0.000272260 -0.000118748 0.000137905 13 6 0.000386263 0.000470519 0.000137314 14 1 0.000052389 -0.000331930 -0.000035753 15 1 0.000014731 -0.000000689 0.000022929 16 1 0.000045831 -0.000019775 -0.000059062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804696 RMS 0.000265238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585096 RMS 0.000152243 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 2 3 4 6 5 7 8 9 10 11 DE= -8.94D-06 DEPred=-1.20D-05 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 3.5676D-01 1.0394D-01 Trust test= 7.42D-01 RLast= 3.46D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00238 0.01468 0.01506 0.01752 0.02151 Eigenvalues --- 0.02154 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.02271 0.03330 0.04415 0.09780 0.11038 Eigenvalues --- 0.16000 0.16000 0.16004 0.16016 0.16056 Eigenvalues --- 0.16103 0.21994 0.22309 0.24453 0.24905 Eigenvalues --- 0.25486 0.29576 0.31936 0.33694 0.33714 Eigenvalues --- 0.33729 0.34198 0.36730 0.37263 0.40637 Eigenvalues --- 0.42362 0.45670 0.46477 0.46759 0.55059 Eigenvalues --- 0.59626 0.77313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.02043568D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48425 0.09814 0.04837 0.26292 0.10633 Iteration 1 RMS(Cart)= 0.00162865 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54599 -0.00058 -0.00084 -0.00025 -0.00109 2.54490 R2 2.75540 -0.00002 0.00046 -0.00028 0.00018 2.75558 R3 2.05760 -0.00010 -0.00029 0.00002 -0.00026 2.05733 R4 2.78390 0.00011 0.00027 0.00018 0.00045 2.78435 R5 2.06040 -0.00018 -0.00036 -0.00013 -0.00049 2.05992 R6 2.80980 0.00036 0.00076 0.00023 0.00099 2.81079 R7 2.53851 0.00048 0.00020 0.00057 0.00077 2.53928 R8 2.78393 0.00002 0.00036 0.00004 0.00041 2.78434 R9 2.53945 -0.00022 -0.00030 -0.00042 -0.00072 2.53873 R10 2.54601 -0.00059 -0.00086 -0.00025 -0.00111 2.54490 R11 2.06038 -0.00017 -0.00036 -0.00012 -0.00047 2.05990 R12 2.05759 -0.00010 -0.00031 0.00004 -0.00027 2.05733 R13 2.03958 0.00026 0.00137 -0.00020 0.00116 2.04074 R14 2.04026 -0.00001 0.00007 -0.00063 -0.00056 2.03970 R15 2.03862 0.00031 0.00143 -0.00015 0.00128 2.03990 R16 2.04117 0.00001 -0.00004 -0.00057 -0.00061 2.04056 A1 2.10614 0.00008 0.00004 0.00007 0.00011 2.10625 A2 2.12931 -0.00004 0.00068 -0.00060 0.00008 2.12939 A3 2.04773 -0.00003 -0.00072 0.00053 -0.00019 2.04755 A4 2.13179 0.00007 0.00037 0.00001 0.00037 2.13216 A5 2.11936 0.00009 0.00160 -0.00070 0.00090 2.12026 A6 2.03204 -0.00016 -0.00196 0.00069 -0.00127 2.03077 A7 2.04528 -0.00018 -0.00039 -0.00012 -0.00052 2.04476 A8 2.09557 0.00010 0.00066 -0.00013 0.00052 2.09610 A9 2.14233 0.00008 -0.00026 0.00026 0.00000 2.14233 A10 2.04512 -0.00011 -0.00025 -0.00007 -0.00031 2.04480 A11 2.14216 0.00009 -0.00001 0.00019 0.00018 2.14234 A12 2.09591 0.00002 0.00025 -0.00012 0.00013 2.09604 A13 2.13181 0.00007 0.00034 0.00000 0.00034 2.13215 A14 2.03211 -0.00016 -0.00209 0.00073 -0.00136 2.03075 A15 2.11927 0.00010 0.00176 -0.00074 0.00102 2.12029 A16 2.10624 0.00007 -0.00010 0.00011 0.00001 2.10625 A17 2.04769 -0.00003 -0.00067 0.00053 -0.00014 2.04754 A18 2.12926 -0.00004 0.00078 -0.00064 0.00013 2.12939 A19 2.16080 -0.00021 -0.00162 -0.00043 -0.00205 2.15876 A20 2.15219 0.00012 0.00152 -0.00032 0.00121 2.15340 A21 1.97019 0.00009 0.00008 0.00075 0.00084 1.97103 A22 2.15552 -0.00020 -0.00146 -0.00052 -0.00197 2.15355 A23 2.15736 0.00015 0.00156 -0.00024 0.00132 2.15868 A24 1.97030 0.00005 -0.00011 0.00076 0.00066 1.97096 D1 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00004 D2 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D3 3.14154 0.00000 0.00004 0.00006 0.00010 -3.14155 D4 -0.00005 0.00000 0.00005 0.00000 0.00005 0.00000 D5 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00001 D6 3.14156 0.00000 0.00002 0.00000 0.00003 3.14158 D7 -3.14155 0.00000 -0.00002 -0.00003 -0.00005 3.14158 D8 0.00004 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 D9 0.00003 0.00000 -0.00003 -0.00005 -0.00008 -0.00005 D10 3.14158 0.00000 -0.00002 -0.00001 -0.00003 3.14155 D11 -3.14157 0.00000 -0.00004 0.00001 -0.00003 3.14159 D12 -0.00002 0.00000 -0.00003 0.00005 0.00002 0.00000 D13 -0.00006 0.00001 0.00005 0.00004 0.00008 0.00002 D14 -3.14158 0.00000 -0.00002 0.00004 0.00003 -3.14155 D15 3.14158 0.00001 0.00004 0.00000 0.00003 -3.14158 D16 0.00006 0.00000 -0.00003 0.00001 -0.00002 0.00004 D17 -0.00046 0.00003 0.00040 -0.00267 -0.00226 -0.00272 D18 -3.14010 -0.00005 -0.00052 -0.00424 -0.00476 3.13833 D19 3.14109 0.00003 0.00042 -0.00263 -0.00221 3.13888 D20 0.00145 -0.00005 -0.00051 -0.00420 -0.00471 -0.00326 D21 0.00005 -0.00001 -0.00003 -0.00001 -0.00004 0.00001 D22 -3.14156 0.00000 -0.00001 -0.00002 -0.00003 -3.14159 D23 3.14157 0.00000 0.00003 -0.00002 0.00001 3.14158 D24 -0.00005 0.00001 0.00005 -0.00003 0.00003 -0.00002 D25 0.00428 -0.00011 -0.00371 -0.00127 -0.00498 -0.00070 D26 -3.14051 0.00002 -0.00126 -0.00002 -0.00128 3.14140 D27 -3.13724 -0.00012 -0.00378 -0.00126 -0.00504 3.14091 D28 0.00116 0.00001 -0.00133 -0.00001 -0.00134 -0.00017 D29 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 D30 3.14159 0.00001 0.00000 -0.00001 -0.00001 3.14158 D31 -3.14157 0.00000 -0.00003 0.00000 -0.00003 3.14158 D32 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.008240 0.001800 NO RMS Displacement 0.001629 0.001200 NO Predicted change in Energy=-3.453246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073830 -1.261530 -0.000108 2 6 0 -1.727329 -1.285038 0.000425 3 6 0 -0.921318 -0.051629 0.000169 4 6 0 -1.657809 1.240639 -0.000775 5 6 0 -3.129790 1.175828 -0.001344 6 6 0 -3.795839 0.005364 -0.001023 7 1 0 -3.666857 -2.174533 0.000124 8 1 0 -1.174382 -2.224442 0.001113 9 1 0 -3.656168 2.130367 -0.002037 10 1 0 -4.883602 -0.039531 -0.001429 11 6 0 -1.035953 2.431489 -0.001138 12 1 0 0.037818 2.546514 -0.000145 13 6 0 0.420487 -0.123511 0.000772 14 1 0 0.965474 -1.055299 0.003906 15 1 0 -1.559993 3.375101 -0.001998 16 1 0 1.066567 0.741693 -0.002307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346706 0.000000 3 C 2.469245 1.473415 0.000000 4 C 2.875059 2.526633 1.487406 0.000000 5 C 2.438001 2.832448 2.526659 1.473408 0.000000 6 C 1.458190 2.438005 2.875086 2.469226 1.346702 7 H 1.088694 2.133769 3.470549 3.962281 3.393135 8 H 2.129578 1.090060 2.187500 3.498641 3.922431 9 H 3.441524 3.922424 3.498645 2.187477 1.090054 10 H 2.183704 3.393133 3.962303 3.470530 2.133765 11 C 4.217978 3.780288 2.485763 1.343440 2.441483 12 H 4.917678 4.218594 2.769528 2.140201 3.451453 13 C 3.674961 2.441773 1.343729 2.486005 3.780576 14 H 4.044567 2.702588 2.137136 3.486110 4.663598 15 H 4.877505 4.663143 3.485741 2.136703 2.702049 16 H 4.599542 3.451594 2.140339 2.769688 4.218754 6 7 8 9 10 6 C 0.000000 7 H 2.183710 0.000000 8 H 3.441522 2.492975 0.000000 9 H 2.129589 4.304914 5.012348 0.000000 10 H 1.088690 2.457378 4.304900 2.493000 0.000000 11 C 3.674650 5.304442 4.657989 2.637461 4.572783 12 H 4.599388 6.001075 4.922545 3.717354 5.559497 13 C 4.218295 4.573081 2.637710 4.658228 5.304754 14 H 4.878025 4.765626 2.438419 5.613205 5.936624 15 H 4.044025 5.936103 5.612806 2.437891 4.765091 16 H 4.917842 5.559647 3.717501 4.922666 6.001235 11 12 13 14 15 11 C 0.000000 12 H 1.079915 0.000000 13 C 2.940961 2.697308 0.000000 14 H 4.020376 3.719356 1.079467 0.000000 15 H 1.079362 1.799878 4.020273 5.099653 0.000000 16 H 2.697407 2.077427 1.079818 1.799844 3.719362 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 1.848665 0.729416 -0.000058 2 6 0 0.690320 1.416331 -0.000088 3 6 0 -0.620539 0.743575 -0.000010 4 6 0 -0.620244 -0.743830 0.000041 5 6 0 0.690848 -1.416116 0.000038 6 6 0 1.848936 -0.728774 0.000002 7 1 0 2.815867 1.229192 -0.000075 8 1 0 0.674846 2.506282 -0.000130 9 1 0 0.675743 -2.506066 0.000072 10 1 0 2.816321 -1.228186 0.000016 11 6 0 -1.750023 -1.470761 0.000063 12 1 0 -2.739964 -1.039211 0.000680 13 6 0 -1.750859 1.470200 0.000007 14 1 0 -1.763186 2.549593 0.002417 15 1 0 -1.761751 -2.550059 -0.000076 16 1 0 -2.740499 1.038214 -0.002872 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180106 2.3559097 1.3601456 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 186.6689265111 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000286 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) = 0.872909324811E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.000065149 0.000000119 -0.000001527 2 6 0.000052698 -0.000015057 0.000069016 3 6 0.000184004 -0.000071830 0.000012021 4 6 -0.000084838 -0.000132785 -0.000065164 5 6 -0.000014530 0.000030281 -0.000007086 6 6 -0.000035402 -0.000057422 0.000002999 7 1 -0.000004041 0.000002719 -0.000007121 8 1 0.000020667 0.000027122 -0.000003282 9 1 0.000028310 0.000004920 -0.000001406 10 1 -0.000002398 -0.000004869 0.000000460 11 6 0.000105107 0.000121569 0.000038343 12 1 0.000031518 0.000001119 -0.000022148 13 6 -0.000199472 -0.000021460 -0.000042542 14 1 -0.000013733 -0.000020152 -0.000051028 15 1 -0.000034024 0.000076339 0.000000856 16 1 0.000031282 0.000059387 0.000077607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199472 RMS 0.000061177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223909 RMS 0.000042212 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 5 7 8 9 10 11 12 DE= -2.75D-06 DEPred=-3.45D-06 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 3.5676D-01 3.5041D-02 Trust test= 7.96D-01 RLast= 1.17D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00394 0.01472 0.01505 0.01744 0.02152 Eigenvalues --- 0.02154 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.02270 0.04239 0.04422 0.09882 0.11446 Eigenvalues --- 0.15935 0.16000 0.16000 0.16017 0.16032 Eigenvalues --- 0.16178 0.21995 0.22026 0.24462 0.24922 Eigenvalues --- 0.25524 0.30495 0.33386 0.33660 0.33714 Eigenvalues --- 0.33736 0.34444 0.36271 0.37297 0.40781 Eigenvalues --- 0.42419 0.46253 0.46684 0.46956 0.57189 Eigenvalues --- 0.59732 0.75291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.34614662D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.66431 0.17168 0.02472 0.01586 0.12343 Iteration 1 RMS(Cart)= 0.00317159 RMS(Int)= 0.00001591 Iteration 2 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54490 0.00007 0.00021 -0.00079 -0.00058 2.54433 R2 2.75558 0.00000 0.00004 -0.00010 -0.00006 2.75552 R3 2.05733 0.00000 0.00001 -0.00011 -0.00010 2.05723 R4 2.78435 -0.00002 -0.00015 0.00045 0.00029 2.78465 R5 2.05992 -0.00001 0.00009 -0.00038 -0.00030 2.05962 R6 2.81079 0.00004 -0.00015 0.00068 0.00053 2.81132 R7 2.53928 -0.00018 0.00015 -0.00040 -0.00024 2.53904 R8 2.78434 0.00002 -0.00012 0.00037 0.00025 2.78459 R9 2.53873 0.00022 0.00046 -0.00088 -0.00042 2.53831 R10 2.54490 0.00007 0.00021 -0.00079 -0.00058 2.54432 R11 2.05990 -0.00001 0.00008 -0.00036 -0.00028 2.05962 R12 2.05733 0.00000 0.00000 -0.00008 -0.00008 2.05724 R13 2.04074 0.00003 -0.00003 0.00037 0.00033 2.04108 R14 2.03970 0.00008 0.00018 -0.00037 -0.00019 2.03951 R15 2.03990 0.00001 -0.00006 0.00044 0.00038 2.04028 R16 2.04056 0.00007 0.00018 -0.00037 -0.00019 2.04037 A1 2.10625 -0.00001 -0.00002 0.00007 0.00005 2.10630 A2 2.12939 0.00001 0.00017 -0.00041 -0.00023 2.12916 A3 2.04755 0.00000 -0.00015 0.00034 0.00018 2.04773 A4 2.13216 0.00001 -0.00006 0.00026 0.00020 2.13236 A5 2.12026 0.00003 0.00017 -0.00009 0.00008 2.12034 A6 2.03077 -0.00004 -0.00011 -0.00018 -0.00028 2.03048 A7 2.04476 0.00002 0.00010 -0.00036 -0.00026 2.04451 A8 2.09610 -0.00001 -0.00005 0.00020 0.00015 2.09625 A9 2.14233 -0.00001 -0.00005 0.00015 0.00011 2.14243 A10 2.04480 -0.00002 0.00008 -0.00031 -0.00023 2.04457 A11 2.14234 0.00000 -0.00004 0.00018 0.00014 2.14247 A12 2.09604 0.00002 -0.00003 0.00013 0.00010 2.09614 A13 2.13215 0.00001 -0.00006 0.00026 0.00020 2.13234 A14 2.03075 -0.00003 -0.00011 -0.00016 -0.00027 2.03048 A15 2.12029 0.00002 0.00018 -0.00010 0.00007 2.12036 A16 2.10625 -0.00001 -0.00003 0.00008 0.00005 2.10629 A17 2.04754 0.00000 -0.00015 0.00035 0.00020 2.04774 A18 2.12939 0.00001 0.00018 -0.00042 -0.00024 2.12915 A19 2.15876 -0.00001 0.00029 -0.00116 -0.00087 2.15788 A20 2.15340 0.00001 -0.00004 0.00039 0.00034 2.15375 A21 1.97103 0.00000 -0.00025 0.00078 0.00053 1.97156 A22 2.15355 -0.00002 0.00030 -0.00123 -0.00093 2.15261 A23 2.15868 0.00000 -0.00004 0.00039 0.00035 2.15903 A24 1.97096 0.00002 -0.00026 0.00084 0.00058 1.97154 D1 0.00004 -0.00001 -0.00001 -0.00011 -0.00012 -0.00008 D2 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14158 D3 -3.14155 -0.00001 -0.00002 -0.00009 -0.00011 3.14153 D4 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00003 D5 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D6 3.14158 0.00000 0.00000 0.00005 0.00005 -3.14155 D7 3.14158 0.00000 0.00001 0.00005 0.00006 -3.14154 D8 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00003 D9 -0.00005 0.00001 0.00001 0.00006 0.00007 0.00003 D10 3.14155 0.00000 0.00000 0.00009 0.00009 -3.14154 D11 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D12 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 D13 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00004 D14 -3.14155 -0.00001 -0.00001 -0.00011 -0.00013 3.14151 D15 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D16 0.00004 0.00000 0.00000 -0.00014 -0.00015 -0.00011 D17 -0.00272 0.00004 0.00083 0.01079 0.01161 0.00889 D18 3.13833 0.00007 0.00139 0.00954 0.01093 -3.13393 D19 3.13888 0.00004 0.00082 0.01082 0.01163 -3.13267 D20 -0.00326 0.00007 0.00138 0.00957 0.01095 0.00769 D21 0.00001 0.00000 0.00001 -0.00007 -0.00007 -0.00006 D22 -3.14159 0.00000 0.00000 -0.00004 -0.00003 3.14156 D23 3.14158 0.00000 0.00001 0.00007 0.00007 -3.14153 D24 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00009 D25 -0.00070 0.00002 0.00075 0.00119 0.00194 0.00123 D26 3.14140 0.00000 0.00025 0.00169 0.00195 -3.13984 D27 3.14091 0.00002 0.00075 0.00104 0.00179 -3.14049 D28 -0.00017 0.00000 0.00025 0.00155 0.00180 0.00163 D29 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D30 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D31 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.018726 0.001800 NO RMS Displacement 0.003172 0.001200 NO Predicted change in Energy=-1.266450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073604 -1.261424 0.000531 2 6 0 -1.727410 -1.284902 0.001301 3 6 0 -0.921090 -0.051509 0.000489 4 6 0 -1.657820 1.240944 -0.001202 5 6 0 -3.129914 1.175669 -0.001866 6 6 0 -3.795681 0.005397 -0.001063 7 1 0 -3.666375 -2.174530 0.001073 8 1 0 -1.174447 -2.224114 0.002477 9 1 0 -3.656258 2.130056 -0.003075 10 1 0 -4.883406 -0.039354 -0.001582 11 6 0 -1.036323 2.431728 -0.001977 12 1 0 0.037701 2.546062 -0.002548 13 6 0 0.420583 -0.123423 0.001245 14 1 0 0.964784 -1.055883 -0.005574 15 1 0 -1.560191 3.375323 -0.001624 16 1 0 1.066926 0.741442 0.007602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346399 0.000000 3 C 2.469253 1.473571 0.000000 4 C 2.875116 2.526806 1.487685 0.000000 5 C 2.437745 2.832215 2.526831 1.473541 0.000000 6 C 1.458160 2.437749 2.875154 2.469216 1.346396 7 H 1.088642 2.133313 3.470419 3.962293 3.392880 8 H 2.129219 1.089903 2.187329 3.498612 3.922040 9 H 3.441167 3.922042 3.498625 2.187300 1.089905 10 H 2.183768 3.392891 3.962335 3.470385 2.133311 11 C 4.217807 3.780338 2.485910 1.343215 2.441477 12 H 4.917029 4.218046 2.768874 2.139655 3.451342 13 C 3.674832 2.441907 1.343600 2.486214 3.780699 14 H 4.043620 2.701926 2.136662 3.486184 4.663303 15 H 4.877484 4.663225 3.485919 2.136611 2.702316 16 H 4.599512 3.451728 2.140335 2.770166 4.219255 6 7 8 9 10 6 C 0.000000 7 H 2.183760 0.000000 8 H 3.441162 2.492421 0.000000 9 H 2.129229 4.304600 5.011807 0.000000 10 H 1.088646 2.457671 4.304598 2.492435 0.000000 11 C 3.674390 5.304225 4.657892 2.637247 4.572341 12 H 4.598891 6.000348 4.921778 3.717311 5.558927 13 C 4.218232 4.572775 2.637618 4.658199 5.304656 14 H 4.877331 4.764352 2.437445 5.612864 5.935880 15 H 4.043985 5.936067 5.612710 2.438072 4.764849 16 H 4.918006 5.559413 3.717298 4.923092 6.001348 11 12 13 14 15 11 C 0.000000 12 H 1.080092 0.000000 13 C 2.941323 2.696805 0.000000 14 H 4.020929 3.719340 1.079668 0.000000 15 H 1.079263 1.800259 4.020534 5.100107 0.000000 16 H 2.698298 2.077512 1.079718 1.800273 3.720102 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 1.848455 0.729521 0.000194 2 6 0 0.690353 1.416245 0.000315 3 6 0 -0.620757 0.743638 0.000121 4 6 0 -0.620328 -0.744047 -0.000182 5 6 0 0.691100 -1.415970 -0.000209 6 6 0 1.848839 -0.728640 -0.000039 7 1 0 2.815479 1.229527 0.000277 8 1 0 0.674757 2.506036 0.000473 9 1 0 0.676056 -2.505771 -0.000402 10 1 0 2.816126 -1.228144 -0.000085 11 6 0 -1.749754 -1.471112 -0.000287 12 1 0 -2.739577 -1.038851 -0.001269 13 6 0 -1.750957 1.470211 0.000191 14 1 0 -1.762281 2.549791 -0.007636 15 1 0 -1.761609 -2.550309 0.001074 16 1 0 -2.740653 1.038645 0.006943 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178081 2.3561230 1.3601812 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 186.6723334507 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000028 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) = 0.872939041297E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 -0.000368191 -0.000031048 0.000005910 2 6 0.000463183 0.000104679 -0.000175864 3 6 -0.000099510 0.000078914 -0.000021973 4 6 -0.000220954 -0.000508720 0.000177744 5 6 0.000268262 0.000313607 0.000013012 6 6 -0.000224033 -0.000300939 -0.000009111 7 1 -0.000059107 -0.000019604 0.000017079 8 1 0.000069649 -0.000058467 0.000009396 9 1 -0.000017194 0.000089009 0.000004409 10 1 -0.000044977 -0.000042173 -0.000000777 11 6 0.000349371 0.000227271 0.000026854 12 1 -0.000029511 0.000067454 0.000017817 13 6 -0.000118383 -0.000184030 -0.000074054 14 1 0.000015530 0.000077373 0.000213144 15 1 -0.000038116 0.000111633 -0.000057486 16 1 0.000053979 0.000075041 -0.000146100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508720 RMS 0.000171816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490613 RMS 0.000110444 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 5 7 8 9 10 11 12 13 DE= 2.97D-06 DEPred=-1.27D-06 R=-2.35D+00 Trust test=-2.35D+00 RLast= 2.30D-02 DXMaxT set to 1.06D-01 ITU= -1 1 1 1 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01370 0.01472 0.01595 0.01812 0.02154 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02219 Eigenvalues --- 0.02247 0.03843 0.04425 0.09196 0.11012 Eigenvalues --- 0.15898 0.16000 0.16000 0.16016 0.16036 Eigenvalues --- 0.16172 0.21891 0.21996 0.24451 0.24896 Eigenvalues --- 0.25541 0.30329 0.32125 0.33534 0.33714 Eigenvalues --- 0.33729 0.34424 0.36637 0.37267 0.37649 Eigenvalues --- 0.42383 0.46111 0.46489 0.47017 0.59266 Eigenvalues --- 0.61662 0.63701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.91759562D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.20586 0.58650 0.14066 0.04587 0.02111 Iteration 1 RMS(Cart)= 0.00232579 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54433 0.00045 0.00065 -0.00002 0.00063 2.54496 R2 2.75552 0.00004 0.00004 0.00005 0.00009 2.75561 R3 2.05723 0.00005 0.00012 -0.00004 0.00007 2.05731 R4 2.78465 -0.00007 -0.00032 0.00001 -0.00031 2.78433 R5 2.05962 0.00009 0.00032 -0.00008 0.00024 2.05986 R6 2.81132 -0.00010 -0.00059 0.00014 -0.00044 2.81088 R7 2.53904 -0.00005 0.00009 -0.00021 -0.00012 2.53891 R8 2.78459 -0.00001 -0.00027 0.00005 -0.00022 2.78437 R9 2.53831 0.00049 0.00052 0.00040 0.00092 2.53923 R10 2.54432 0.00045 0.00066 -0.00002 0.00064 2.54496 R11 2.05962 0.00009 0.00031 -0.00007 0.00024 2.05986 R12 2.05724 0.00005 0.00010 -0.00004 0.00006 2.05731 R13 2.04108 -0.00002 -0.00043 0.00019 -0.00024 2.04084 R14 2.03951 0.00012 0.00027 0.00018 0.00044 2.03996 R15 2.04028 -0.00006 -0.00049 0.00017 -0.00031 2.03996 R16 2.04037 0.00009 0.00027 0.00016 0.00043 2.04080 A1 2.10630 -0.00005 -0.00006 -0.00001 -0.00007 2.10623 A2 2.12916 0.00007 0.00021 0.00011 0.00032 2.12947 A3 2.04773 -0.00001 -0.00015 -0.00009 -0.00025 2.04748 A4 2.13236 -0.00002 -0.00022 0.00006 -0.00016 2.13219 A5 2.12034 0.00004 -0.00015 0.00033 0.00017 2.12052 A6 2.03048 -0.00002 0.00037 -0.00038 -0.00001 2.03047 A7 2.04451 0.00010 0.00030 -0.00002 0.00027 2.04478 A8 2.09625 -0.00004 -0.00020 0.00005 -0.00014 2.09610 A9 2.14243 -0.00006 -0.00010 -0.00003 -0.00013 2.14230 A10 2.04457 0.00006 0.00024 -0.00006 0.00018 2.04475 A11 2.14247 -0.00006 -0.00015 0.00000 -0.00015 2.14233 A12 2.09614 0.00000 -0.00010 0.00006 -0.00003 2.09611 A13 2.13234 -0.00002 -0.00021 0.00007 -0.00015 2.13220 A14 2.03048 -0.00002 0.00037 -0.00038 -0.00001 2.03047 A15 2.12036 0.00004 -0.00016 0.00032 0.00016 2.12052 A16 2.10629 -0.00006 -0.00005 -0.00002 -0.00007 2.10623 A17 2.04774 -0.00001 -0.00017 -0.00009 -0.00026 2.04748 A18 2.12915 0.00007 0.00022 0.00011 0.00033 2.12948 A19 2.15788 0.00008 0.00103 -0.00019 0.00084 2.15872 A20 2.15375 -0.00002 -0.00044 0.00020 -0.00024 2.15351 A21 1.97156 -0.00006 -0.00059 -0.00001 -0.00060 1.97096 A22 2.15261 0.00007 0.00107 -0.00022 0.00085 2.15346 A23 2.15903 -0.00004 -0.00046 0.00017 -0.00029 2.15874 A24 1.97154 -0.00004 -0.00061 0.00005 -0.00056 1.97098 D1 -0.00008 0.00001 0.00008 0.00000 0.00008 0.00001 D2 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D3 3.14153 0.00002 0.00006 0.00001 0.00007 -3.14159 D4 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00001 D5 0.00006 -0.00001 -0.00006 0.00001 -0.00006 0.00001 D6 -3.14155 0.00000 -0.00005 0.00001 -0.00004 -3.14159 D7 -3.14154 -0.00001 -0.00004 -0.00001 -0.00005 -3.14159 D8 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00000 D9 0.00003 -0.00001 -0.00004 0.00000 -0.00004 -0.00001 D10 -3.14154 -0.00001 -0.00008 0.00001 -0.00007 3.14158 D11 3.14153 0.00001 0.00005 0.00000 0.00005 3.14158 D12 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D13 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 D14 3.14151 0.00001 0.00009 0.00000 0.00009 -3.14158 D15 -3.14158 0.00000 0.00001 -0.00001 0.00000 -3.14158 D16 -0.00011 0.00002 0.00013 -0.00001 0.00012 0.00001 D17 0.00889 -0.00018 -0.00864 -0.00026 -0.00890 -0.00001 D18 -3.13393 -0.00012 -0.00751 -0.00001 -0.00752 -3.14145 D19 -3.13267 -0.00018 -0.00868 -0.00025 -0.00893 3.14158 D20 0.00769 -0.00013 -0.00755 0.00000 -0.00755 0.00014 D21 -0.00006 0.00001 0.00005 0.00001 0.00006 0.00000 D22 3.14156 0.00000 0.00004 -0.00001 0.00003 3.14159 D23 -3.14153 -0.00001 -0.00006 0.00000 -0.00006 -3.14159 D24 0.00009 -0.00001 -0.00008 -0.00001 -0.00009 0.00000 D25 0.00123 -0.00002 -0.00176 0.00057 -0.00119 0.00004 D26 -3.13984 -0.00006 -0.00225 0.00043 -0.00183 3.14152 D27 -3.14049 -0.00001 -0.00164 0.00057 -0.00107 -3.14155 D28 0.00163 -0.00004 -0.00214 0.00043 -0.00170 -0.00008 D29 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D30 -3.14157 -0.00001 -0.00002 -0.00001 -0.00003 3.14159 D31 3.14157 0.00000 0.00001 0.00000 0.00001 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.013451 0.001800 NO RMS Displacement 0.002326 0.001200 NO Predicted change in Energy=-3.511472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073868 -1.261648 0.000028 2 6 0 -1.727338 -1.285102 0.000571 3 6 0 -0.921339 -0.051697 0.000186 4 6 0 -1.657839 1.240618 -0.000859 5 6 0 -3.129835 1.175738 -0.001402 6 6 0 -3.795906 0.005249 -0.000984 7 1 0 -3.666930 -2.174611 0.000321 8 1 0 -1.174125 -2.224317 0.001325 9 1 0 -3.655976 2.130379 -0.002164 10 1 0 -4.883656 -0.039732 -0.001382 11 6 0 -1.035838 2.431691 -0.001306 12 1 0 0.037993 2.546665 -0.000984 13 6 0 0.420274 -0.123552 0.000775 14 1 0 0.965215 -1.055413 0.001544 15 1 0 -1.559828 3.375486 -0.002130 16 1 0 1.066470 0.741730 0.000667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.469284 1.473405 0.000000 4 C 2.875147 2.526676 1.487452 0.000000 5 C 2.438028 2.832443 2.526669 1.473425 0.000000 6 C 1.458207 2.438028 2.875131 2.469304 1.346735 7 H 1.088681 2.133834 3.470596 3.962352 3.393127 8 H 2.129732 1.090032 2.187276 3.498536 3.922395 9 H 3.441613 3.922393 3.498529 2.187287 1.090030 10 H 2.183670 3.393124 3.962336 3.470617 2.133835 11 C 4.218331 3.780572 2.486026 1.343704 2.441771 12 H 4.918020 4.218866 2.769802 2.140469 3.451750 13 C 3.674818 2.441605 1.343535 2.485863 3.780401 14 H 4.044345 2.702332 2.136944 3.485997 4.663419 15 H 4.878046 4.663598 3.486153 2.137118 2.702557 16 H 4.599557 3.451581 2.140306 2.769613 4.218690 6 7 8 9 10 6 C 0.000000 7 H 2.183673 0.000000 8 H 3.441613 2.493301 0.000000 9 H 2.129733 4.305005 5.012282 0.000000 10 H 1.088680 2.457261 4.305002 2.493307 0.000000 11 C 3.674996 5.304778 4.658061 2.637406 4.573142 12 H 4.599736 6.001409 4.922550 3.717351 5.559863 13 C 4.218147 4.572973 2.637294 4.657899 5.304592 14 H 4.877836 4.765436 2.437850 5.612904 5.936405 15 H 4.044570 5.936621 5.613072 2.438058 4.765663 16 H 4.917836 5.559688 3.717217 4.922383 6.001224 11 12 13 14 15 11 C 0.000000 12 H 1.079968 0.000000 13 C 2.941008 2.697443 0.000000 14 H 4.020461 3.719504 1.079503 0.000000 15 H 1.079498 1.799994 4.020458 5.099875 0.000000 16 H 2.697345 2.077393 1.079946 1.799993 3.719425 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 1.848944 0.728917 -0.000004 2 6 0 0.690759 1.416159 -0.000015 3 6 0 -0.620295 0.743805 -0.000006 4 6 0 -0.620475 -0.743646 -0.000002 5 6 0 0.690456 -1.416285 0.000009 6 6 0 1.848788 -0.729290 0.000012 7 1 0 2.816311 1.228343 -0.000005 8 1 0 0.675298 2.506081 -0.000031 9 1 0 0.674757 -2.506201 0.000015 10 1 0 2.816049 -1.228919 0.000025 11 6 0 -1.750716 -1.470348 -0.000004 12 1 0 -2.740549 -1.038420 -0.000047 13 6 0 -1.750237 1.470660 0.000003 14 1 0 -1.762154 2.550097 0.000010 15 1 0 -1.762911 -2.549778 -0.000067 16 1 0 -2.740151 1.038972 0.000139 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179474 2.3557855 1.3600928 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 186.6665530475 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000181 Ang= -0.02 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) = 0.872905067614E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 -0.000021691 0.000012579 0.000000305 2 6 0.000004692 -0.000010756 -0.000002067 3 6 -0.000055354 0.000023296 -0.000000996 4 6 0.000053904 0.000129741 0.000002055 5 6 0.000021074 0.000021970 0.000000083 6 6 0.000002275 -0.000025024 -0.000000235 7 1 0.000001864 -0.000005310 0.000000059 8 1 -0.000001554 -0.000002556 0.000000103 9 1 -0.000002460 0.000000330 0.000000168 10 1 -0.000004046 0.000004875 -0.000000070 11 6 -0.000053156 -0.000118445 -0.000008081 12 1 -0.000010361 -0.000015339 0.000002475 13 6 0.000076840 -0.000007618 0.000010648 14 1 -0.000001950 -0.000004612 -0.000002497 15 1 -0.000010214 -0.000013162 0.000003251 16 1 0.000000137 0.000010033 -0.000005200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129741 RMS 0.000032132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164384 RMS 0.000022122 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 5 7 8 9 10 11 12 13 14 DE= -3.40D-06 DEPred=-3.51D-06 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 1.7838D-01 5.0821D-02 Trust test= 9.68D-01 RLast= 1.69D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 1 1 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01472 0.01475 0.01725 0.01821 0.02154 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02248 Eigenvalues --- 0.02283 0.04181 0.04420 0.10773 0.11349 Eigenvalues --- 0.15690 0.16000 0.16000 0.16015 0.16024 Eigenvalues --- 0.16127 0.21941 0.22005 0.24459 0.24856 Eigenvalues --- 0.25566 0.30314 0.32695 0.33701 0.33714 Eigenvalues --- 0.33729 0.34728 0.37171 0.38970 0.42103 Eigenvalues --- 0.43995 0.46235 0.46803 0.48631 0.59482 Eigenvalues --- 0.69304 0.76252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.99768406D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66194 0.07180 0.23199 0.02729 0.00698 Iteration 1 RMS(Cart)= 0.00007567 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54496 0.00002 -0.00003 0.00009 0.00006 2.54502 R2 2.75561 -0.00001 -0.00002 0.00000 -0.00001 2.75560 R3 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R4 2.78433 0.00002 0.00001 0.00001 0.00003 2.78436 R5 2.05986 0.00000 0.00001 -0.00001 0.00001 2.05987 R6 2.81088 0.00000 -0.00002 0.00002 0.00000 2.81088 R7 2.53891 0.00008 0.00009 0.00005 0.00013 2.53905 R8 2.78437 -0.00001 -0.00001 0.00000 -0.00001 2.78436 R9 2.53923 -0.00016 -0.00017 -0.00009 -0.00026 2.53897 R10 2.54496 0.00001 -0.00003 0.00009 0.00006 2.54502 R11 2.05986 0.00000 0.00001 0.00000 0.00001 2.05986 R12 2.05731 0.00000 0.00001 0.00001 0.00002 2.05732 R13 2.04084 -0.00001 -0.00004 0.00003 -0.00002 2.04083 R14 2.03996 -0.00001 -0.00008 0.00007 -0.00001 2.03994 R15 2.03996 0.00000 -0.00003 0.00004 0.00000 2.03997 R16 2.04080 0.00001 -0.00007 0.00007 0.00000 2.04080 A1 2.10623 0.00000 0.00001 -0.00001 0.00000 2.10622 A2 2.12947 0.00000 -0.00004 0.00002 -0.00002 2.12945 A3 2.04748 0.00000 0.00004 -0.00001 0.00002 2.04751 A4 2.13219 0.00000 -0.00001 0.00001 0.00000 2.13220 A5 2.12052 0.00000 -0.00010 0.00009 -0.00001 2.12051 A6 2.03047 0.00000 0.00011 -0.00011 0.00001 2.03048 A7 2.04478 -0.00001 -0.00001 -0.00001 -0.00001 2.04476 A8 2.09610 0.00001 -0.00001 0.00002 0.00002 2.09612 A9 2.14230 0.00000 0.00001 -0.00002 0.00000 2.14230 A10 2.04475 0.00001 0.00001 0.00001 0.00002 2.04477 A11 2.14233 -0.00001 0.00001 -0.00003 -0.00002 2.14231 A12 2.09611 0.00000 -0.00002 0.00002 0.00000 2.09611 A13 2.13220 0.00000 -0.00001 0.00001 0.00000 2.13219 A14 2.03047 0.00000 0.00011 -0.00010 0.00001 2.03048 A15 2.12052 0.00000 -0.00010 0.00009 -0.00001 2.12051 A16 2.10623 0.00000 0.00001 -0.00001 0.00000 2.10622 A17 2.04748 0.00001 0.00004 -0.00001 0.00003 2.04751 A18 2.12948 -0.00001 -0.00005 0.00002 -0.00002 2.12946 A19 2.15872 -0.00001 0.00001 -0.00005 -0.00004 2.15869 A20 2.15351 -0.00001 -0.00004 0.00000 -0.00005 2.15346 A21 1.97096 0.00002 0.00003 0.00005 0.00008 1.97104 A22 2.15346 0.00000 0.00002 -0.00004 -0.00002 2.15345 A23 2.15874 -0.00001 -0.00003 0.00000 -0.00003 2.15871 A24 1.97098 0.00001 0.00001 0.00004 0.00005 1.97103 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D10 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D11 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D14 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D15 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D17 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 D18 -3.14145 0.00000 -0.00016 0.00006 -0.00011 -3.14156 D19 3.14158 0.00000 -0.00001 0.00003 0.00001 -3.14159 D20 0.00014 0.00000 -0.00016 0.00005 -0.00011 0.00003 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D25 0.00004 0.00000 -0.00010 0.00006 -0.00004 0.00001 D26 3.14152 0.00000 0.00010 -0.00003 0.00006 3.14158 D27 -3.14155 0.00000 -0.00010 0.00007 -0.00003 -3.14159 D28 -0.00008 0.00000 0.00010 -0.00003 0.00007 -0.00001 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-3.528911D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3435 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3437 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0795 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6779 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0099 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3122 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1657 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4967 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3376 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1572 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.0979 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.7449 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1554 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7464 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0982 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1659 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3371 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4969 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6779 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.312 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0101 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.6858 -DE/DX = 0.0 ! ! A20 A(4,11,15) 123.3868 -DE/DX = 0.0 ! ! A21 A(12,11,15) 112.9275 -DE/DX = 0.0 ! ! A22 A(3,13,14) 123.3844 -DE/DX = 0.0 ! ! A23 A(3,13,16) 123.6868 -DE/DX = 0.0 ! ! A24 A(14,13,16) 112.9288 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0003 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9998 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9996 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0003 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9998 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9997 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0008 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 179.999 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9992 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) -0.0009 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0007 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9994 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -179.9991 -DE/DX = 0.0 ! ! D16 D(13,3,4,11) 0.0007 -DE/DX = 0.0 ! ! D17 D(2,3,13,14) -0.0005 -DE/DX = 0.0 ! ! D18 D(2,3,13,16) -179.9918 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) -180.0006 -DE/DX = 0.0 ! ! D20 D(4,3,13,16) 0.0081 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 179.9998 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 0.0024 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 179.9958 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) -179.9978 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) -0.0044 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0004 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9997 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9996 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073868 -1.261648 0.000028 2 6 0 -1.727338 -1.285102 0.000571 3 6 0 -0.921339 -0.051697 0.000186 4 6 0 -1.657839 1.240618 -0.000859 5 6 0 -3.129835 1.175738 -0.001402 6 6 0 -3.795906 0.005249 -0.000984 7 1 0 -3.666930 -2.174611 0.000321 8 1 0 -1.174125 -2.224317 0.001325 9 1 0 -3.655976 2.130379 -0.002164 10 1 0 -4.883656 -0.039732 -0.001382 11 6 0 -1.035838 2.431691 -0.001306 12 1 0 0.037993 2.546665 -0.000984 13 6 0 0.420274 -0.123552 0.000775 14 1 0 0.965215 -1.055413 0.001544 15 1 0 -1.559828 3.375486 -0.002130 16 1 0 1.066470 0.741730 0.000667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.469284 1.473405 0.000000 4 C 2.875147 2.526676 1.487452 0.000000 5 C 2.438028 2.832443 2.526669 1.473425 0.000000 6 C 1.458207 2.438028 2.875131 2.469304 1.346735 7 H 1.088681 2.133834 3.470596 3.962352 3.393127 8 H 2.129732 1.090032 2.187276 3.498536 3.922395 9 H 3.441613 3.922393 3.498529 2.187287 1.090030 10 H 2.183670 3.393124 3.962336 3.470617 2.133835 11 C 4.218331 3.780572 2.486026 1.343704 2.441771 12 H 4.918020 4.218866 2.769802 2.140469 3.451750 13 C 3.674818 2.441605 1.343535 2.485863 3.780401 14 H 4.044345 2.702332 2.136944 3.485997 4.663419 15 H 4.878046 4.663598 3.486153 2.137118 2.702557 16 H 4.599557 3.451581 2.140306 2.769613 4.218690 6 7 8 9 10 6 C 0.000000 7 H 2.183673 0.000000 8 H 3.441613 2.493301 0.000000 9 H 2.129733 4.305005 5.012282 0.000000 10 H 1.088680 2.457261 4.305002 2.493307 0.000000 11 C 3.674996 5.304778 4.658061 2.637406 4.573142 12 H 4.599736 6.001409 4.922550 3.717351 5.559863 13 C 4.218147 4.572973 2.637294 4.657899 5.304592 14 H 4.877836 4.765436 2.437850 5.612904 5.936405 15 H 4.044570 5.936621 5.613072 2.438058 4.765663 16 H 4.917836 5.559688 3.717217 4.922383 6.001224 11 12 13 14 15 11 C 0.000000 12 H 1.079968 0.000000 13 C 2.941008 2.697443 0.000000 14 H 4.020461 3.719504 1.079503 0.000000 15 H 1.079498 1.799994 4.020458 5.099875 0.000000 16 H 2.697345 2.077393 1.079946 1.799993 3.719425 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 1.848944 0.728917 -0.000004 2 6 0 0.690759 1.416159 -0.000015 3 6 0 -0.620295 0.743805 -0.000006 4 6 0 -0.620475 -0.743646 -0.000002 5 6 0 0.690456 -1.416285 0.000009 6 6 0 1.848788 -0.729290 0.000012 7 1 0 2.816311 1.228343 -0.000005 8 1 0 0.675298 2.506081 -0.000031 9 1 0 0.674757 -2.506201 0.000015 10 1 0 2.816049 -1.228919 0.000025 11 6 0 -1.750716 -1.470348 -0.000004 12 1 0 -2.740549 -1.038420 -0.000047 13 6 0 -1.750237 1.470660 0.000003 14 1 0 -1.762154 2.550097 0.000010 15 1 0 -1.762911 -2.549778 -0.000067 16 1 0 -2.740151 1.038972 0.000139 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179474 2.3557855 1.3600928 ********************************************************************** 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 -- -1.08632 -1.00941 -0.98689 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62563 -0.60219 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48949 -0.48380 Alpha occ. eigenvalues -- -0.44509 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22716 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937878 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937884 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169426 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138149 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853873 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849262 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365997 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841804 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.366022 0.000000 0.000000 0.000000 14 H 0.000000 0.843596 0.000000 0.000000 15 H 0.000000 0.000000 0.843606 0.000000 16 H 0.000000 0.000000 0.000000 0.841793 Mulliken charges: 1 1 C -0.138146 2 C -0.169428 3 C 0.062122 4 C 0.062116 5 C -0.169426 6 C -0.138149 7 H 0.146127 8 H 0.150738 9 H 0.150737 10 H 0.146128 11 C -0.365997 12 H 0.158196 13 C -0.366022 14 H 0.156404 15 H 0.156394 16 H 0.158207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018691 3 C 0.062122 4 C 0.062116 5 C -0.018689 6 C 0.007979 11 C -0.051407 13 C -0.051411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2467 Y= 0.0000 Z= 0.0000 Tot= 0.2467 N-N= 1.866665530475D+02 E-N=-3.231302100716D+02 KE=-2.480820720478D+01 1|1| IMPERIAL COLLEGE-CHWS-130|FOpt|RPM6|ZDO|C8H8|OHC15|24-Jan-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.0738676912,-1.2616478596,0.0000280599|C,-1.72733768 71,-1.2851021774,0.0005712764|C,-0.921338527,-0.0516973067,0.000185990 6|C,-1.6578394401,1.2406175293,-0.0008591871|C,-3.1298352942,1.1757375 579,-0.0014018268|C,-3.7959057456,0.0052486032,-0.0009841114|H,-3.6669 302677,-2.1746113783,0.000320942|H,-1.1741246678,-2.2243168308,0.00132 51785|H,-3.6559757156,2.1303793327,-0.0021640336|H,-4.8836556859,-0.03 97320586,-0.0013824975|C,-1.0358378534,2.4316905526,-0.0013057694|H,0. 0379925751,2.5466649123,-0.0009840348|C,0.4202735768,-0.1235518298,0.0 00775008|H,0.9652150446,-1.0554125342,0.0015440789|H,-1.5598282007,3.3 754861863,-0.0021297549|H,1.0664703797,0.7417298413,0.0006667113||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=5.490e-009|RMSF=3.213 e-005|Dipole=-0.0843161,-0.0480827,0.0000083|PG=C01 [X(C8H8)]||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 12:46:31 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0738676912,-1.2616478596,0.0000280599 C,0,-1.7273376871,-1.2851021774,0.0005712764 C,0,-0.921338527,-0.0516973067,0.0001859906 C,0,-1.6578394401,1.2406175293,-0.0008591871 C,0,-3.1298352942,1.1757375579,-0.0014018268 C,0,-3.7959057456,0.0052486032,-0.0009841114 H,0,-3.6669302677,-2.1746113783,0.000320942 H,0,-1.1741246678,-2.2243168308,0.0013251785 H,0,-3.6559757156,2.1303793327,-0.0021640336 H,0,-4.8836556859,-0.0397320586,-0.0013824975 C,0,-1.0358378534,2.4316905526,-0.0013057694 H,0,0.0379925751,2.5466649123,-0.0009840348 C,0,0.4202735768,-0.1235518298,0.000775008 H,0,0.9652150446,-1.0554125342,0.0015440789 H,0,-1.5598282007,3.3754861863,-0.0021297549 H,0,1.0664703797,0.7417298413,0.0006667113 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(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3437 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6779 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0099 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3122 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1657 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4967 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3376 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1572 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.0979 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 122.7449 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1554 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7464 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.0982 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1659 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.3371 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4969 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6779 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.312 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0101 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.6858 calculate D2E/DX2 analytically ! ! A20 A(4,11,15) 123.3868 calculate D2E/DX2 analytically ! ! A21 A(12,11,15) 112.9275 calculate D2E/DX2 analytically ! ! A22 A(3,13,14) 123.3844 calculate D2E/DX2 analytically ! ! A23 A(3,13,16) 123.6868 calculate D2E/DX2 analytically ! ! A24 A(14,13,16) 112.9288 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9998 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9996 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0003 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9998 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0008 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 179.999 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9992 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) -0.0009 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0007 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9994 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) -179.9991 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,11) 0.0007 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,14) -0.0005 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,16) -179.9918 calculate D2E/DX2 analytically ! ! D19 D(4,3,13,14) 179.9994 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,16) 0.0081 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 179.9998 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) 0.0024 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 179.9958 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,12) -179.9978 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) -0.0044 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0004 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9997 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9996 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0003 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 -3.073868 -1.261648 0.000028 2 6 0 -1.727338 -1.285102 0.000571 3 6 0 -0.921339 -0.051697 0.000186 4 6 0 -1.657839 1.240618 -0.000859 5 6 0 -3.129835 1.175738 -0.001402 6 6 0 -3.795906 0.005249 -0.000984 7 1 0 -3.666930 -2.174611 0.000321 8 1 0 -1.174125 -2.224317 0.001325 9 1 0 -3.655976 2.130379 -0.002164 10 1 0 -4.883656 -0.039732 -0.001382 11 6 0 -1.035838 2.431691 -0.001306 12 1 0 0.037993 2.546665 -0.000984 13 6 0 0.420274 -0.123552 0.000775 14 1 0 0.965215 -1.055413 0.001544 15 1 0 -1.559828 3.375486 -0.002130 16 1 0 1.066470 0.741730 0.000667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.469284 1.473405 0.000000 4 C 2.875147 2.526676 1.487452 0.000000 5 C 2.438028 2.832443 2.526669 1.473425 0.000000 6 C 1.458207 2.438028 2.875131 2.469304 1.346735 7 H 1.088681 2.133834 3.470596 3.962352 3.393127 8 H 2.129732 1.090032 2.187276 3.498536 3.922395 9 H 3.441613 3.922393 3.498529 2.187287 1.090030 10 H 2.183670 3.393124 3.962336 3.470617 2.133835 11 C 4.218331 3.780572 2.486026 1.343704 2.441771 12 H 4.918020 4.218866 2.769802 2.140469 3.451750 13 C 3.674818 2.441605 1.343535 2.485863 3.780401 14 H 4.044345 2.702332 2.136944 3.485997 4.663419 15 H 4.878046 4.663598 3.486153 2.137118 2.702557 16 H 4.599557 3.451581 2.140306 2.769613 4.218690 6 7 8 9 10 6 C 0.000000 7 H 2.183673 0.000000 8 H 3.441613 2.493301 0.000000 9 H 2.129733 4.305005 5.012282 0.000000 10 H 1.088680 2.457261 4.305002 2.493307 0.000000 11 C 3.674996 5.304778 4.658061 2.637406 4.573142 12 H 4.599736 6.001409 4.922550 3.717351 5.559863 13 C 4.218147 4.572973 2.637294 4.657899 5.304592 14 H 4.877836 4.765436 2.437850 5.612904 5.936405 15 H 4.044570 5.936621 5.613072 2.438058 4.765663 16 H 4.917836 5.559688 3.717217 4.922383 6.001224 11 12 13 14 15 11 C 0.000000 12 H 1.079968 0.000000 13 C 2.941008 2.697443 0.000000 14 H 4.020461 3.719504 1.079503 0.000000 15 H 1.079498 1.799994 4.020458 5.099875 0.000000 16 H 2.697345 2.077393 1.079946 1.799993 3.719425 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 1.848944 0.728917 -0.000004 2 6 0 0.690759 1.416159 -0.000015 3 6 0 -0.620295 0.743805 -0.000006 4 6 0 -0.620475 -0.743646 -0.000002 5 6 0 0.690456 -1.416285 0.000009 6 6 0 1.848788 -0.729290 0.000012 7 1 0 2.816311 1.228343 -0.000005 8 1 0 0.675298 2.506081 -0.000031 9 1 0 0.674757 -2.506201 0.000015 10 1 0 2.816049 -1.228919 0.000025 11 6 0 -1.750716 -1.470348 -0.000004 12 1 0 -2.740549 -1.038420 -0.000047 13 6 0 -1.750237 1.470660 0.000003 14 1 0 -1.762154 2.550097 0.000010 15 1 0 -1.762911 -2.549778 -0.000067 16 1 0 -2.740151 1.038972 0.000139 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179474 2.3557855 1.3600928 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 186.6665530475 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.872905067610E-01 A.U. after 2 cycles NFock= 1 Conv=0.52D-09 -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=8.90D-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=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=5.00D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.93D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.99D-09 Max=4.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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 -- -1.08632 -1.00941 -0.98689 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62563 -0.60219 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48949 -0.48380 Alpha occ. eigenvalues -- -0.44509 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22716 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937878 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937884 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169426 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138149 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853873 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849262 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365997 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841804 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.366022 0.000000 0.000000 0.000000 14 H 0.000000 0.843596 0.000000 0.000000 15 H 0.000000 0.000000 0.843606 0.000000 16 H 0.000000 0.000000 0.000000 0.841793 Mulliken charges: 1 1 C -0.138146 2 C -0.169428 3 C 0.062122 4 C 0.062116 5 C -0.169426 6 C -0.138149 7 H 0.146127 8 H 0.150738 9 H 0.150737 10 H 0.146128 11 C -0.365997 12 H 0.158196 13 C -0.366022 14 H 0.156404 15 H 0.156394 16 H 0.158207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018691 3 C 0.062122 4 C 0.062116 5 C -0.018689 6 C 0.007979 11 C -0.051407 13 C -0.051411 APT charges: 1 1 C -0.153125 2 C -0.193730 3 C 0.072280 4 C 0.072214 5 C -0.193712 6 C -0.153150 7 H 0.178364 8 H 0.172884 9 H 0.172875 10 H 0.178366 11 C -0.463318 12 H 0.165544 13 C -0.463351 14 H 0.221135 15 H 0.221130 16 H 0.165545 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025239 2 C -0.020846 3 C 0.072280 4 C 0.072214 5 C -0.020837 6 C 0.025216 11 C -0.076643 13 C -0.076671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2467 Y= 0.0000 Z= 0.0000 Tot= 0.2467 N-N= 1.866665530475D+02 E-N=-3.231302100691D+02 KE=-2.480820720456D+01 Exact polarizability: 107.320 0.008 101.900 0.000 -0.001 13.023 Approx polarizability: 84.770 0.003 65.482 0.000 -0.001 8.422 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 --- -2.9660 -0.2444 -0.0031 0.1064 1.6110 2.2191 Low frequencies --- 8.1311 194.4556 337.1502 Diagonal vibrational polarizability: 2.6906440 2.6604602 10.8014781 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 -- 6.8878 194.4556 337.1502 Red. masses -- 3.1293 3.1728 2.5155 Frc consts -- 0.0001 0.0707 0.1685 IR Inten -- 0.0000 0.8162 0.0685 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 0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 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 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 13 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 14 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 15 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2743 410.9600 419.8580 Red. masses -- 2.0940 2.2753 2.9207 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3255 2.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 9 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 13 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 14 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 15 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5207 553.9503 576.4281 Red. masses -- 4.7285 6.8550 1.0733 Frc consts -- 0.6247 1.2394 0.2101 IR Inten -- 0.4042 0.8629 12.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 2 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 0.02 3 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 4 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 5 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 7 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 8 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 9 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 10 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 11 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 12 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 13 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 14 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.44 15 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 16 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 594.9559 707.7468 805.4719 Red. masses -- 1.1188 2.6661 1.2631 Frc consts -- 0.2333 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0278 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 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 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 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 8 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 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 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 14 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 15 1 0.00 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 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.5967 836.6560 895.7772 Red. masses -- 5.9971 3.4509 1.5249 Frc consts -- 2.3619 1.4232 0.7209 IR Inten -- 1.9297 0.7517 0.0000 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 -0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 -0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.23 0.00 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 0.34 0.05 0.00 0.14 -0.11 0.00 0.00 0.00 0.39 8 1 -0.09 -0.21 0.00 0.26 0.15 0.00 0.00 0.00 0.56 9 1 0.09 -0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 10 1 -0.34 0.05 0.00 0.14 0.11 0.00 0.00 0.00 -0.39 11 6 0.15 0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.22 0.23 0.00 -0.03 0.11 0.00 0.00 0.00 0.10 13 6 -0.15 0.05 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 14 1 -0.02 0.06 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 15 1 0.02 0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 16 1 -0.22 0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4722 954.1538 958.9038 Red. masses -- 1.5681 1.5648 1.4496 Frc consts -- 0.8364 0.8393 0.7853 IR Inten -- 5.9336 2.6776 0.0360 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 0.08 -0.05 0.00 0.08 -0.17 0.00 0.00 0.00 -0.42 8 1 0.05 0.07 0.00 0.11 0.08 0.00 0.00 0.00 0.54 9 1 0.05 -0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 10 1 0.08 0.05 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.42 11 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 1 -0.27 -0.45 0.00 0.25 0.42 0.00 0.00 0.00 -0.10 13 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 14 1 0.43 -0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 15 1 0.43 0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 16 1 -0.27 0.45 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7539 1029.2222 1036.8113 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0016 187.9396 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 0.00 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 10 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 13 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 14 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 15 1 0.00 0.00 -0.05 0.00 0.00 -0.48 0.00 0.00 0.49 16 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.48 22 23 24 A A A Frequencies -- 1099.1144 1163.6096 1194.5478 Red. masses -- 1.8783 1.4190 1.0639 Frc consts -- 1.3369 1.1320 0.8944 IR Inten -- 3.3474 16.1396 3.3847 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 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 8 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 10 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 11 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 13 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 14 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 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 -- 1268.0732 1314.9625 1330.1016 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2851 1.2736 1.2217 IR Inten -- 0.0114 7.4000 33.1830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 2 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 3 6 0.07 0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 4 6 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 5 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 6 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 7 1 0.00 -0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 8 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 9 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 10 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 1 0.04 0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 13 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 14 1 0.14 -0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 15 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 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 -- 1354.6347 1378.1158 1414.9145 Red. masses -- 1.5155 1.7717 6.0144 Frc consts -- 1.6385 1.9825 7.0942 IR Inten -- 2.0695 4.0636 23.3491 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 -0.07 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 0.15 -0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 8 1 0.20 -0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 9 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 10 1 -0.15 -0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 11 6 -0.04 -0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 12 1 0.15 0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 13 6 0.04 -0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 14 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 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 -- 1715.7995 1748.2387 1748.8261 Red. masses -- 10.1084 9.6305 9.5662 Frc consts -- 17.5333 17.3421 17.2379 IR Inten -- 0.3014 1.1673 1.0619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.00 0.06 0.00 0.00 -0.26 0.18 0.00 2 6 0.40 -0.18 0.00 -0.07 0.01 0.00 0.22 -0.13 0.00 3 6 -0.14 0.08 0.00 0.08 -0.12 0.00 0.47 -0.33 0.00 4 6 -0.14 -0.08 0.00 0.48 0.35 0.00 -0.03 0.04 0.00 5 6 0.40 0.18 0.00 0.19 0.12 0.00 -0.13 -0.04 0.00 6 6 -0.31 -0.30 0.00 -0.24 -0.17 0.00 0.13 0.05 0.00 7 1 -0.22 0.05 0.00 -0.04 0.11 0.00 -0.08 -0.15 0.00 8 1 -0.04 -0.16 0.00 0.06 0.01 0.00 0.10 -0.13 0.00 9 1 -0.04 0.16 0.00 0.11 0.12 0.00 0.04 -0.04 0.00 10 1 -0.22 -0.05 0.00 -0.09 0.12 0.00 -0.02 -0.15 0.00 11 6 0.07 0.06 0.00 -0.42 -0.27 0.00 0.03 0.01 0.00 12 1 0.03 -0.01 0.00 -0.24 0.13 0.00 0.02 -0.02 0.00 13 6 0.07 -0.06 0.00 -0.07 0.05 0.00 -0.41 0.26 0.00 14 1 0.01 -0.06 0.00 -0.04 0.04 0.00 0.01 0.25 0.00 15 1 0.01 0.06 0.00 0.00 -0.26 0.00 -0.04 0.01 0.00 16 1 0.03 0.01 0.00 -0.04 -0.01 0.00 -0.24 -0.13 0.00 34 35 36 A A A Frequencies -- 1766.0101 2726.9101 2727.0185 Red. masses -- 9.7927 1.0954 1.0944 Frc consts -- 17.9945 4.7990 4.7952 IR Inten -- 0.0388 41.9348 38.5738 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 -0.29 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.35 0.14 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.29 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.20 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 8 1 0.11 0.15 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 9 1 -0.10 0.15 0.00 0.00 0.10 0.00 0.00 0.05 0.00 10 1 -0.04 0.20 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 11 6 0.18 0.12 0.00 -0.05 0.07 0.00 -0.02 0.02 0.00 12 1 0.10 -0.04 0.00 0.66 -0.23 0.00 0.23 -0.09 0.00 13 6 -0.19 0.12 0.00 -0.02 -0.02 0.00 0.05 0.07 0.00 14 1 0.02 0.13 0.00 -0.02 0.22 0.00 0.05 -0.62 0.00 15 1 -0.02 0.12 0.00 -0.05 -0.62 0.00 -0.02 -0.23 0.00 16 1 -0.10 -0.05 0.00 0.24 0.08 0.00 -0.65 -0.23 0.00 37 38 39 A A A Frequencies -- 2744.9940 2748.6080 2755.6274 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7504 4.7595 4.8021 IR Inten -- 96.5980 39.0906 98.1803 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 2 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 7 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.25 0.00 8 1 -0.01 0.54 0.00 -0.01 0.60 0.00 -0.01 0.44 0.00 9 1 0.01 0.54 0.00 -0.01 -0.60 0.00 0.01 0.44 0.00 10 1 0.40 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 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 -- 2764.4492 2781.9162 2788.6839 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8638 4.8076 4.8319 IR Inten -- 190.5041 238.8403 115.3101 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 0.54 0.27 0.00 -0.03 -0.02 0.00 0.06 0.03 0.00 8 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 9 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 0.06 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 12 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 0.00 13 6 -0.01 0.00 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 14 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.53 0.00 15 1 0.00 0.06 0.00 -0.01 -0.53 0.00 -0.01 -0.52 0.00 16 1 0.07 0.03 0.00 0.43 0.19 0.00 -0.43 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83615 766.088941326.92509 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 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) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21795 2.35579 1.36009 Zero-point vibrational energy 325786.0 (Joules/Mol) 77.86472 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.91 279.78 485.08 555.76 591.28 (Kelvin) 604.08 681.29 797.01 829.35 856.01 1018.29 1158.89 1176.34 1203.76 1288.82 1368.95 1372.81 1379.65 1415.40 1480.82 1491.74 1581.38 1674.17 1718.69 1824.47 1891.94 1913.72 1949.01 1982.80 2035.74 2468.65 2515.32 2516.17 2540.89 3923.41 3923.57 3949.43 3954.63 3964.73 3977.42 4002.55 4012.29 Zero-point correction= 0.124085 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090918 Sum of electronic and zero-point Energies= 0.211376 Sum of electronic and thermal Energies= 0.218507 Sum of electronic and thermal Enthalpies= 0.219451 Sum of electronic and thermal Free Energies= 0.178208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 86.803 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.544 19.131 Vibration 1 0.593 1.987 8.752 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.015 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.043 0.458 Q Log10(Q) Ln(Q) Total Bot 0.151630D-41 -41.819214 -96.292300 Total V=0 0.180282D+16 15.255952 35.128127 Vib (Bot) 0.134450D-54 -54.871439 -126.346157 Vib (Bot) 1 0.300844D+02 1.478341 3.404006 Vib (Bot) 2 0.102755D+01 0.011803 0.027176 Vib (Bot) 3 0.551738D+00 -0.258267 -0.594682 Vib (Bot) 4 0.466012D+00 -0.331603 -0.763544 Vib (Bot) 5 0.430200D+00 -0.366329 -0.843505 Vib (Bot) 6 0.418257D+00 -0.378557 -0.871660 Vib (Bot) 7 0.355155D+00 -0.449582 -1.035201 Vib (Bot) 8 0.282222D+00 -0.549409 -1.265062 Vib (Bot) 9 0.265301D+00 -0.576261 -1.326890 Vib (Bot) 10 0.252277D+00 -0.598122 -1.377226 Vib (V=0) 0.159855D+03 2.203727 5.074269 Vib (V=0) 1 0.305885D+02 1.485559 3.420626 Vib (V=0) 2 0.164274D+01 0.215569 0.496366 Vib (V=0) 3 0.124459D+01 0.095026 0.218806 Vib (V=0) 4 0.118350D+01 0.073167 0.168473 Vib (V=0) 5 0.115960D+01 0.064308 0.148075 Vib (V=0) 6 0.115187D+01 0.061405 0.141390 Vib (V=0) 7 0.111330D+01 0.046612 0.107327 Vib (V=0) 8 0.107415D+01 0.031065 0.071530 Vib (V=0) 9 0.106603D+01 0.027767 0.063937 Vib (V=0) 10 0.106004D+01 0.025322 0.058306 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270288D+06 5.431827 12.507244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021692 0.000012580 0.000000304 2 6 0.000004692 -0.000010756 -0.000002067 3 6 -0.000055354 0.000023296 -0.000000995 4 6 0.000053905 0.000129742 0.000002054 5 6 0.000021074 0.000021970 0.000000082 6 6 0.000002275 -0.000025025 -0.000000235 7 1 0.000001864 -0.000005310 0.000000059 8 1 -0.000001554 -0.000002556 0.000000104 9 1 -0.000002460 0.000000330 0.000000168 10 1 -0.000004046 0.000004875 -0.000000069 11 6 -0.000053156 -0.000118445 -0.000008081 12 1 -0.000010361 -0.000015339 0.000002476 13 6 0.000076840 -0.000007618 0.000010647 14 1 -0.000001950 -0.000004613 -0.000002497 15 1 -0.000010214 -0.000013162 0.000003251 16 1 0.000000137 0.000010033 -0.000005200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129742 RMS 0.000032132 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164384 RMS 0.000022122 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 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04436 0.04447 0.08569 0.08589 Eigenvalues --- 0.10410 0.10590 0.10774 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15350 0.16556 Eigenvalues --- 0.18514 0.26236 0.26378 0.26900 0.26945 Eigenvalues --- 0.27529 0.27963 0.28032 0.28087 0.37882 Eigenvalues --- 0.38725 0.39902 0.42608 0.66348 0.71794 Eigenvalues --- 0.75004 0.76592 Angle between quadratic step and forces= 47.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54496 0.00002 0.00000 0.00003 0.00003 2.54499 R2 2.75561 -0.00001 0.00000 -0.00004 -0.00004 2.75557 R3 2.05731 0.00000 0.00000 0.00001 0.00001 2.05732 R4 2.78433 0.00002 0.00000 0.00002 0.00002 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00001 0.00001 2.81089 R7 2.53891 0.00008 0.00000 0.00011 0.00011 2.53902 R8 2.78437 -0.00001 0.00000 -0.00002 -0.00002 2.78435 R9 2.53923 -0.00016 0.00000 -0.00021 -0.00021 2.53902 R10 2.54496 0.00001 0.00000 0.00003 0.00003 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05731 0.00000 0.00000 0.00002 0.00002 2.05732 R13 2.04084 -0.00001 0.00000 -0.00002 -0.00002 2.04082 R14 2.03996 -0.00001 0.00000 0.00000 0.00000 2.03996 R15 2.03996 0.00000 0.00000 -0.00001 -0.00001 2.03996 R16 2.04080 0.00001 0.00000 0.00002 0.00002 2.04082 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12947 0.00000 0.00000 -0.00006 -0.00006 2.12942 A3 2.04748 0.00000 0.00000 0.00005 0.00005 2.04754 A4 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A5 2.12052 0.00000 0.00000 -0.00002 -0.00002 2.12050 A6 2.03047 0.00000 0.00000 0.00002 0.00002 2.03050 A7 2.04478 -0.00001 0.00000 -0.00002 -0.00002 2.04476 A8 2.09610 0.00001 0.00000 0.00002 0.00002 2.09612 A9 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A10 2.04475 0.00001 0.00000 0.00001 0.00001 2.04476 A11 2.14233 -0.00001 0.00000 -0.00002 -0.00002 2.14230 A12 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A13 2.13220 0.00000 0.00000 -0.00001 -0.00001 2.13219 A14 2.03047 0.00000 0.00000 0.00003 0.00003 2.03050 A15 2.12052 0.00000 0.00000 -0.00003 -0.00003 2.12050 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04748 0.00001 0.00000 0.00006 0.00006 2.04754 A18 2.12948 -0.00001 0.00000 -0.00006 -0.00006 2.12942 A19 2.15872 -0.00001 0.00000 -0.00006 -0.00006 2.15867 A20 2.15351 -0.00001 0.00000 -0.00008 -0.00008 2.15342 A21 1.97096 0.00002 0.00000 0.00014 0.00014 1.97110 A22 2.15346 0.00000 0.00000 -0.00004 -0.00004 2.15342 A23 2.15874 -0.00001 0.00000 -0.00008 -0.00008 2.15867 A24 1.97098 0.00001 0.00000 0.00012 0.00012 1.97110 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D11 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D14 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D15 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D16 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -3.14145 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D19 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D21 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D22 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D23 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D24 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D25 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D26 3.14152 0.00000 0.00000 0.00007 0.00007 -3.14159 D27 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D28 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D31 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-2.732085D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3435 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3437 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0795 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6779 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0099 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3122 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1657 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4967 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3376 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1572 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.0979 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.7449 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1554 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7464 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0982 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1659 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3371 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4969 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6779 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.312 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0101 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.6858 -DE/DX = 0.0 ! ! A20 A(4,11,15) 123.3868 -DE/DX = 0.0 ! ! A21 A(12,11,15) 112.9275 -DE/DX = 0.0 ! ! A22 A(3,13,14) 123.3844 -DE/DX = 0.0 ! ! A23 A(3,13,16) 123.6868 -DE/DX = 0.0 ! ! A24 A(14,13,16) 112.9288 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0003 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0002 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9996 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0003 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9998 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9997 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0008 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 179.999 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9992 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) -0.0009 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0007 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9994 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -179.9991 -DE/DX = 0.0 ! ! D16 D(13,3,4,11) 0.0007 -DE/DX = 0.0 ! ! D17 D(2,3,13,14) -0.0005 -DE/DX = 0.0 ! ! D18 D(2,3,13,16) -179.9918 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) -180.0006 -DE/DX = 0.0 ! ! D20 D(4,3,13,16) 0.0081 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 179.9998 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 0.0024 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -180.0042 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) -179.9978 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) -0.0044 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0004 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -180.0003 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9996 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RPM6|ZDO|C8H8|OHC15|24-Jan-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.0738676912,-1.2616478596,0.0000280599|C,-1.727 3376871,-1.2851021774,0.0005712764|C,-0.921338527,-0.0516973067,0.0001 859906|C,-1.6578394401,1.2406175293,-0.0008591871|C,-3.1298352942,1.17 57375579,-0.0014018268|C,-3.7959057456,0.0052486032,-0.0009841114|H,-3 .6669302677,-2.1746113783,0.000320942|H,-1.1741246678,-2.2243168308,0. 0013251785|H,-3.6559757156,2.1303793327,-0.0021640336|H,-4.8836556859, -0.0397320586,-0.0013824975|C,-1.0358378534,2.4316905526,-0.0013057694 |H,0.0379925751,2.5466649123,-0.0009840348|C,0.4202735768,-0.123551829 8,0.000775008|H,0.9652150446,-1.0554125342,0.0015440789|H,-1.559828200 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