Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2112. 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 09-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.84 -0.72204 -0.07259 C 0.67724 -1.4101 -0.11531 C -0.62129 -0.74849 0.00123 C -0.62129 0.74849 -0.00123 C 0.67724 1.4101 0.11531 C 1.84 0.72204 0.07259 H -1.68883 -2.58063 0.11755 H 2.79045 -1.24549 -0.13257 H 0.67756 -2.49429 -0.19756 C -1.73921 -1.49601 0.14599 C -1.73921 1.496 -0.14599 H 0.67756 2.49429 0.19756 H 2.79045 1.24549 0.13258 H -1.68883 2.58063 -0.11755 H -2.71964 -1.06131 0.30967 H -2.71965 1.06131 -0.30966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3518 estimate D2E/DX2 ! ! R2 R(1,6) 1.4514 estimate D2E/DX2 ! ! R3 R(1,8) 1.0867 estimate D2E/DX2 ! ! R4 R(2,3) 1.462 estimate D2E/DX2 ! ! R5 R(2,9) 1.0873 estimate D2E/DX2 ! ! R6 R(3,4) 1.497 estimate D2E/DX2 ! ! R7 R(3,10) 1.3526 estimate D2E/DX2 ! ! R8 R(4,5) 1.462 estimate D2E/DX2 ! ! R9 R(4,11) 1.3526 estimate D2E/DX2 ! ! R10 R(5,6) 1.3518 estimate D2E/DX2 ! ! R11 R(5,12) 1.0873 estimate D2E/DX2 ! ! R12 R(6,13) 1.0867 estimate D2E/DX2 ! ! R13 R(7,10) 1.0862 estimate D2E/DX2 ! ! R14 R(10,15) 1.0849 estimate D2E/DX2 ! ! R15 R(11,14) 1.0862 estimate D2E/DX2 ! ! R16 R(11,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6379 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.358 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.9985 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.0822 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.6425 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.2279 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.898 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.5062 estimate D2E/DX2 ! ! A9 A(4,3,10) 123.5617 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.8979 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.5617 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.5062 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.0823 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.2278 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.6426 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.638 estimate D2E/DX2 ! ! A17 A(1,6,13) 118.9984 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.3581 estimate D2E/DX2 ! ! A19 A(3,10,7) 120.7131 estimate D2E/DX2 ! ! A20 A(3,10,15) 122.7948 estimate D2E/DX2 ! ! A21 A(7,10,15) 116.4857 estimate D2E/DX2 ! ! A22 A(4,11,14) 120.7131 estimate D2E/DX2 ! ! A23 A(4,11,16) 122.7948 estimate D2E/DX2 ! ! A24 A(14,11,16) 116.4856 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.9418 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -178.3698 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 178.1907 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.7628 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -2.5941 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 178.2616 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 178.2617 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.8826 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 7.4528 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -170.4976 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -175.0358 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 7.0138 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -10.3515 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 167.508 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 167.5078 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -14.6327 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -3.6394 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 175.4061 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 178.5542 estimate D2E/DX2 ! ! D20 D(4,3,10,15) -2.4003 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 7.4528 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -175.036 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -170.4978 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 7.0135 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 178.5541 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -2.4002 estimate D2E/DX2 ! ! D27 D(5,4,11,14) -3.6394 estimate D2E/DX2 ! ! D28 D(5,4,11,16) 175.4063 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.9419 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 178.1907 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -178.3696 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.7629 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840004 -0.722042 -0.072591 2 6 0 0.677239 -1.410095 -0.115306 3 6 0 -0.621287 -0.748485 0.001228 4 6 0 -0.621288 0.748485 -0.001230 5 6 0 0.677238 1.410095 0.115306 6 6 0 1.840003 0.722043 0.072592 7 1 0 -1.688832 -2.580630 0.117548 8 1 0 2.790445 -1.245487 -0.132573 9 1 0 0.677562 -2.494293 -0.197560 10 6 0 -1.739208 -1.496005 0.145990 11 6 0 -1.739209 1.496004 -0.145990 12 1 0 0.677560 2.494294 0.197558 13 1 0 2.790445 1.245488 0.132575 14 1 0 -1.688834 2.580629 -0.117546 15 1 0 -2.719644 -1.061310 0.309667 16 1 0 -2.719645 1.061309 -0.309664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351763 0.000000 3 C 2.462540 1.462012 0.000000 4 C 2.868013 2.521637 1.496972 0.000000 5 C 2.435844 2.829603 2.521636 1.462012 0.000000 6 C 1.451365 2.435844 2.868012 2.462540 1.351763 7 H 3.992892 2.650031 2.123661 3.498109 4.639416 8 H 1.086706 2.119678 3.450338 3.953871 3.402823 9 H 2.123149 1.087314 2.185033 3.498738 3.916903 10 C 3.668454 2.432051 1.352586 2.511803 3.779626 11 C 4.211399 3.779626 2.511803 1.352585 2.432051 12 H 3.430608 3.916904 3.498738 2.185034 1.087315 13 H 2.194677 3.402823 3.953871 3.450339 2.119679 14 H 4.833462 4.639416 3.498109 2.123661 2.650031 15 H 4.588204 3.441085 2.143851 2.788389 4.205286 16 H 4.901729 4.205286 2.788389 2.143850 3.441085 6 7 8 9 10 6 C 0.000000 7 H 4.833461 0.000000 8 H 2.194677 4.680715 0.000000 9 H 3.430608 2.388842 2.455201 0.000000 10 C 4.211398 1.086167 4.545120 2.637306 0.000000 11 C 3.668454 4.085454 5.294688 4.665395 3.006222 12 H 2.123150 5.600095 4.308043 5.004210 4.665395 13 H 1.086707 5.890953 2.505047 4.308042 5.294688 14 H 3.992892 5.166610 5.890953 5.600095 4.085454 15 H 4.901728 1.846027 5.530875 3.721791 1.084898 16 H 4.588203 3.809043 5.976099 4.918932 2.776460 11 12 13 14 15 11 C 0.000000 12 H 2.637306 0.000000 13 H 4.545121 2.455203 0.000000 14 H 1.086167 2.388842 4.680716 0.000000 15 H 2.776460 4.918931 5.976099 3.809042 0.000000 16 H 1.084898 3.721790 5.530876 1.846027 2.211127 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 -1.840004 0.722041 -0.072591 2 6 0 -0.677239 1.410095 -0.115306 3 6 0 0.621287 0.748485 0.001228 4 6 0 0.621288 -0.748485 -0.001230 5 6 0 -0.677237 -1.410095 0.115306 6 6 0 -1.840003 -0.722044 0.072592 7 1 0 1.688831 2.580630 0.117548 8 1 0 -2.790445 1.245486 -0.132573 9 1 0 -0.677563 2.494293 -0.197560 10 6 0 1.739208 1.496005 0.145990 11 6 0 1.739210 -1.496004 -0.145990 12 1 0 -0.677559 -2.494294 0.197558 13 1 0 -2.790444 -1.245489 0.132575 14 1 0 1.688835 -2.580629 -0.117546 15 1 0 2.719644 1.061311 0.309667 16 1 0 2.719645 -1.061308 -0.309664 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1577364 2.3764703 1.3654480 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 186.6058924634 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) = 0.889507293642E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.08687 -1.00417 -0.98916 -0.89909 -0.82930 Alpha occ. eigenvalues -- -0.76296 -0.71642 -0.62279 -0.60214 -0.58725 Alpha occ. eigenvalues -- -0.52493 -0.51651 -0.50998 -0.48735 -0.48472 Alpha occ. eigenvalues -- -0.44600 -0.42623 -0.39432 -0.39327 -0.31362 Alpha virt. eigenvalues -- -0.02676 0.04074 0.04163 0.09678 0.14357 Alpha virt. eigenvalues -- 0.14908 0.15907 0.17217 0.19103 0.19854 Alpha virt. eigenvalues -- 0.20029 0.21322 0.21736 0.22228 0.22232 Alpha virt. eigenvalues -- 0.22437 0.22679 0.22988 0.23065 0.23940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136563 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172359 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942763 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.942763 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172359 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136562 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843141 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854334 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849774 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360746 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360746 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849773 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854334 0.000000 0.000000 0.000000 14 H 0.000000 0.843141 0.000000 0.000000 15 H 0.000000 0.000000 0.840321 0.000000 16 H 0.000000 0.000000 0.000000 0.840321 Mulliken charges: 1 1 C -0.136563 2 C -0.172359 3 C 0.057237 4 C 0.057237 5 C -0.172359 6 C -0.136562 7 H 0.156859 8 H 0.145666 9 H 0.150226 10 C -0.360746 11 C -0.360746 12 H 0.150227 13 H 0.145666 14 H 0.156859 15 H 0.159679 16 H 0.159679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009103 2 C -0.022132 3 C 0.057237 4 C 0.057237 5 C -0.022133 6 C 0.009104 10 C -0.044208 11 C -0.044208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3028 Y= 0.0000 Z= 0.0000 Tot= 0.3028 N-N= 1.866058924634D+02 E-N=-3.230474893691D+02 KE=-2.479224595988D+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 -0.003549336 -0.005774182 0.000640635 2 6 0.009467205 0.001220963 0.000550523 3 6 -0.014054657 0.004319518 0.001896269 4 6 -0.014053690 -0.004320116 -0.001895972 5 6 0.009466750 -0.001220187 -0.000550823 6 6 -0.003548371 0.005774009 -0.000640565 7 1 -0.004606012 0.003312071 0.001227650 8 1 0.002394896 0.001938731 -0.000296417 9 1 -0.000965225 -0.001585460 -0.001236712 10 6 0.008849427 0.007830042 -0.000819337 11 6 0.008848884 -0.007829510 0.000819470 12 1 -0.000965177 0.001585064 0.001236777 13 1 0.002394450 -0.001938818 0.000296405 14 1 -0.004605991 -0.003312023 -0.001227720 15 1 0.002463530 -0.003935426 -0.001696356 16 1 0.002463317 0.003935322 0.001696172 ------------------------------------------------------------------- Cartesian Forces: Max 0.014054657 RMS 0.004875544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009664033 RMS 0.003124701 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 --- 0.01050 0.01508 0.01608 0.01801 0.01851 Eigenvalues --- 0.02026 0.02068 0.02179 0.02393 0.02716 Eigenvalues --- 0.02716 0.02717 0.02717 0.15986 0.15986 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22334 0.24300 0.24974 Eigenvalues --- 0.24986 0.31978 0.35125 0.35125 0.35196 Eigenvalues --- 0.35196 0.35239 0.35259 0.35259 0.35409 Eigenvalues --- 0.35409 0.36182 0.37491 0.52156 0.53791 Eigenvalues --- 0.54475 0.54475 RFO step: Lambda=-2.68679711D-03 EMin= 1.04970763D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03764585 RMS(Int)= 0.00072005 Iteration 2 RMS(Cart)= 0.00079595 RMS(Int)= 0.00012092 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00012092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55446 -0.00177 0.00000 -0.00323 -0.00323 2.55123 R2 2.74268 0.00225 0.00000 0.00584 0.00583 2.74851 R3 2.05358 0.00118 0.00000 0.00332 0.00332 2.05690 R4 2.76280 0.00745 0.00000 0.02019 0.02020 2.78300 R5 2.05473 0.00167 0.00000 0.00473 0.00473 2.05946 R6 2.82887 -0.00964 0.00000 -0.02932 -0.02932 2.79955 R7 2.55602 -0.00966 0.00000 -0.01765 -0.01765 2.53836 R8 2.76280 0.00745 0.00000 0.02019 0.02020 2.78300 R9 2.55602 -0.00966 0.00000 -0.01765 -0.01765 2.53836 R10 2.55446 -0.00177 0.00000 -0.00323 -0.00323 2.55123 R11 2.05473 0.00167 0.00000 0.00473 0.00473 2.05946 R12 2.05358 0.00118 0.00000 0.00332 0.00332 2.05690 R13 2.05256 -0.00355 0.00000 -0.01000 -0.01000 2.04256 R14 2.05016 -0.00406 0.00000 -0.01138 -0.01138 2.03878 R15 2.05256 -0.00355 0.00000 -0.01000 -0.01000 2.04256 R16 2.05016 -0.00406 0.00000 -0.01138 -0.01138 2.03878 A1 2.10553 -0.00021 0.00000 -0.00093 -0.00091 2.10462 A2 2.10064 0.00301 0.00000 0.01841 0.01833 2.11897 A3 2.07692 -0.00279 0.00000 -0.01725 -0.01732 2.05959 A4 2.13074 -0.00026 0.00000 -0.00085 -0.00088 2.12986 A5 2.10561 0.00109 0.00000 0.00694 0.00677 2.11238 A6 2.04601 -0.00081 0.00000 -0.00496 -0.00514 2.04087 A7 2.04025 0.00047 0.00000 0.00192 0.00192 2.04218 A8 2.08578 0.00472 0.00000 0.01901 0.01893 2.10471 A9 2.15656 -0.00518 0.00000 -0.02028 -0.02038 2.13618 A10 2.04025 0.00047 0.00000 0.00192 0.00192 2.04218 A11 2.15656 -0.00518 0.00000 -0.02028 -0.02038 2.13618 A12 2.08578 0.00472 0.00000 0.01901 0.01893 2.10471 A13 2.13074 -0.00026 0.00000 -0.00085 -0.00088 2.12986 A14 2.04601 -0.00081 0.00000 -0.00496 -0.00514 2.04087 A15 2.10561 0.00110 0.00000 0.00694 0.00677 2.11238 A16 2.10553 -0.00021 0.00000 -0.00093 -0.00091 2.10462 A17 2.07691 -0.00279 0.00000 -0.01725 -0.01732 2.05959 A18 2.10064 0.00301 0.00000 0.01841 0.01833 2.11897 A19 2.10684 0.00449 0.00000 0.02770 0.02764 2.13448 A20 2.14317 0.00039 0.00000 0.00246 0.00239 2.14557 A21 2.03306 -0.00487 0.00000 -0.02987 -0.02993 2.00313 A22 2.10684 0.00449 0.00000 0.02770 0.02764 2.13448 A23 2.14317 0.00039 0.00000 0.00246 0.00239 2.14557 A24 2.03306 -0.00487 0.00000 -0.02987 -0.02993 2.00313 D1 -0.01644 0.00002 0.00000 -0.00154 -0.00153 -0.01797 D2 -3.11314 -0.00058 0.00000 -0.03228 -0.03251 3.13754 D3 3.11002 0.00036 0.00000 0.01597 0.01622 3.12624 D4 0.01331 -0.00024 0.00000 -0.01477 -0.01475 -0.00144 D5 -0.04528 0.00023 0.00000 0.00344 0.00341 -0.04187 D6 3.11125 -0.00015 0.00000 -0.01414 -0.01405 3.09720 D7 3.11125 -0.00015 0.00000 -0.01414 -0.01405 3.09720 D8 -0.01540 -0.00053 0.00000 -0.03171 -0.03152 -0.04692 D9 0.13008 0.00010 0.00000 -0.00020 -0.00018 0.12989 D10 -2.97574 -0.00012 0.00000 -0.01933 -0.01962 -2.99537 D11 -3.05495 0.00072 0.00000 0.02983 0.02988 -3.02508 D12 0.12241 0.00051 0.00000 0.01070 0.01044 0.13285 D13 -0.18067 0.00007 0.00000 0.00165 0.00162 -0.17905 D14 2.92357 0.00052 0.00000 0.02253 0.02233 2.94589 D15 2.92356 0.00052 0.00000 0.02254 0.02233 2.94589 D16 -0.25539 0.00097 0.00000 0.04341 0.04304 -0.21235 D17 -0.06352 0.00059 0.00000 0.02422 0.02424 -0.03929 D18 3.06141 0.00123 0.00000 0.04553 0.04555 3.10696 D19 3.11636 0.00022 0.00000 0.00320 0.00318 3.11954 D20 -0.04189 0.00086 0.00000 0.02451 0.02450 -0.01740 D21 0.13008 0.00010 0.00000 -0.00020 -0.00019 0.12989 D22 -3.05495 0.00072 0.00000 0.02983 0.02988 -3.02508 D23 -2.97575 -0.00012 0.00000 -0.01933 -0.01962 -2.99537 D24 0.12241 0.00051 0.00000 0.01071 0.01044 0.13285 D25 3.11636 0.00023 0.00000 0.00320 0.00319 3.11954 D26 -0.04189 0.00086 0.00000 0.02451 0.02450 -0.01740 D27 -0.06352 0.00059 0.00000 0.02422 0.02424 -0.03928 D28 3.06142 0.00123 0.00000 0.04553 0.04554 3.10696 D29 -0.01644 0.00002 0.00000 -0.00154 -0.00153 -0.01797 D30 3.11001 0.00036 0.00000 0.01597 0.01623 3.12624 D31 -3.11314 -0.00058 0.00000 -0.03228 -0.03251 3.13754 D32 0.01332 -0.00024 0.00000 -0.01477 -0.01475 -0.00144 Item Value Threshold Converged? Maximum Force 0.009664 0.000450 NO RMS Force 0.003125 0.000300 NO Maximum Displacement 0.110479 0.001800 NO RMS Displacement 0.037558 0.001200 NO Predicted change in Energy=-1.377317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852525 -0.724353 -0.064554 2 6 0 0.690562 -1.410747 -0.101302 3 6 0 -0.616273 -0.740682 0.008408 4 6 0 -0.616274 0.740682 -0.008407 5 6 0 0.690561 1.410747 0.101301 6 6 0 1.852524 0.724354 0.064554 7 1 0 -1.744521 -2.539748 0.128824 8 1 0 2.813264 -1.231434 -0.132378 9 1 0 0.682029 -2.495902 -0.201631 10 6 0 -1.744097 -1.458903 0.136770 11 6 0 -1.744099 1.458902 -0.136768 12 1 0 0.682028 2.495903 0.201630 13 1 0 2.813263 1.231435 0.132379 14 1 0 -1.744523 2.539748 -0.128824 15 1 0 -2.717209 -1.007311 0.251204 16 1 0 -2.717210 1.007310 -0.251203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350053 0.000000 3 C 2.469930 1.472699 0.000000 4 C 2.871314 2.518947 1.481459 0.000000 5 C 2.436456 2.828759 2.518947 1.472699 0.000000 6 C 1.454448 2.436456 2.871313 2.469930 1.350053 7 H 4.033831 2.693925 2.126989 3.471742 4.640776 8 H 1.088463 2.130488 3.467331 3.958072 3.397292 9 H 2.127731 1.089817 2.193286 3.492621 3.918386 10 C 3.676382 2.446746 1.343245 2.476133 3.763471 11 C 4.208030 3.763472 2.476133 1.343245 2.446746 12 H 3.436708 3.918386 3.492621 2.193286 1.089817 13 H 2.187900 3.397292 3.958072 3.467331 2.130489 14 H 4.857698 4.640776 3.471743 2.126990 2.693926 15 H 4.589361 3.449627 2.131660 2.745324 4.181193 16 H 4.890396 4.181194 2.745325 2.131660 3.449628 6 7 8 9 10 6 C 0.000000 7 H 4.857697 0.000000 8 H 2.187900 4.749033 0.000000 9 H 3.436708 2.449340 2.479080 0.000000 10 C 4.208029 1.080874 4.570965 2.660070 0.000000 11 C 3.676382 4.007461 5.292209 4.640127 2.930599 12 H 2.127731 5.590279 4.306596 5.008067 4.640127 13 H 1.088463 5.915677 2.477059 4.306595 5.292209 14 H 4.033832 5.086026 5.915678 5.590279 4.007462 15 H 4.890395 1.819193 5.548288 3.738420 1.078878 16 H 4.589362 3.697589 5.967599 4.881576 2.679492 11 12 13 14 15 11 C 0.000000 12 H 2.660070 0.000000 13 H 4.570966 2.479080 0.000000 14 H 1.080875 2.449341 4.749034 0.000000 15 H 2.679492 4.881575 5.967598 3.697589 0.000000 16 H 1.078878 3.738420 5.548289 1.819193 2.076321 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 -1.847887 0.724338 -0.064719 2 6 0 -0.685925 1.410724 -0.101624 3 6 0 0.620910 0.740684 0.008239 4 6 0 0.620912 -0.740683 -0.008239 5 6 0 -0.685924 -1.410724 0.101623 6 6 0 -1.847886 -0.724339 0.064719 7 1 0 1.749158 2.539778 0.128244 8 1 0 -2.808627 1.231403 -0.132658 9 1 0 -0.677392 2.495856 -0.202200 10 6 0 1.748734 1.458935 0.136437 11 6 0 1.748737 -1.458933 -0.136436 12 1 0 -0.677389 -2.495857 0.202199 13 1 0 -2.808625 -1.231406 0.132659 14 1 0 1.749161 -2.539776 -0.128245 15 1 0 2.721846 1.007369 0.250974 16 1 0 2.721848 -1.007366 -0.250974 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2325545 2.3522015 1.3694240 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 186.8165724525 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001092 0.000000 0.000000 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) = 0.875893042051E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002950329 -0.003720291 -0.000843363 2 6 0.003140112 0.000933763 0.000046038 3 6 0.001489416 -0.002882747 -0.000375409 4 6 0.001489503 0.002882831 0.000375369 5 6 0.003139899 -0.000933557 -0.000045948 6 6 -0.002950051 0.003720270 0.000843353 7 1 -0.002116930 0.000594645 0.000871856 8 1 0.000534116 0.000804068 0.000070932 9 1 -0.000930272 0.000102139 0.000141040 10 6 0.002005921 -0.001541931 -0.000887584 11 6 0.002006118 0.001541891 0.000887413 12 1 -0.000930247 -0.000102268 -0.000141045 13 1 0.000533972 -0.000804076 -0.000070955 14 1 -0.002116901 -0.000594694 -0.000871771 15 1 -0.001172164 -0.001690744 0.000029773 16 1 -0.001172164 0.001690699 -0.000029699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003720291 RMS 0.001626715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005419225 RMS 0.001230387 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= -1.36D-03 DEPred=-1.38D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8217D-01 Trust test= 9.88D-01 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01053 0.01506 0.01618 0.01797 0.01856 Eigenvalues --- 0.02028 0.02084 0.02203 0.02400 0.02594 Eigenvalues --- 0.02716 0.02716 0.02762 0.12098 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16130 0.21999 0.22329 0.24324 0.24997 Eigenvalues --- 0.26433 0.33528 0.35114 0.35125 0.35159 Eigenvalues --- 0.35196 0.35201 0.35237 0.35259 0.35409 Eigenvalues --- 0.35578 0.36993 0.40002 0.52147 0.53028 Eigenvalues --- 0.54475 0.61680 RFO step: Lambda=-4.66823506D-04 EMin= 1.05313015D-02 Quartic linear search produced a step of 0.00537. Iteration 1 RMS(Cart)= 0.01103780 RMS(Int)= 0.00010059 Iteration 2 RMS(Cart)= 0.00010226 RMS(Int)= 0.00001467 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55123 -0.00257 -0.00002 -0.00539 -0.00540 2.54583 R2 2.74851 0.00201 0.00003 0.00589 0.00592 2.75443 R3 2.05690 0.00009 0.00002 0.00082 0.00083 2.05773 R4 2.78300 -0.00022 0.00011 0.00295 0.00306 2.78605 R5 2.05946 -0.00011 0.00003 0.00048 0.00051 2.05996 R6 2.79955 0.00542 -0.00016 0.01219 0.01203 2.81159 R7 2.53836 0.00249 -0.00009 0.00164 0.00155 2.53991 R8 2.78300 -0.00022 0.00011 0.00295 0.00306 2.78605 R9 2.53836 0.00249 -0.00009 0.00164 0.00155 2.53991 R10 2.55123 -0.00257 -0.00002 -0.00539 -0.00540 2.54583 R11 2.05946 -0.00011 0.00003 0.00048 0.00051 2.05996 R12 2.05690 0.00009 0.00002 0.00082 0.00083 2.05773 R13 2.04256 -0.00060 -0.00005 -0.00338 -0.00343 2.03913 R14 2.03878 0.00035 -0.00006 -0.00090 -0.00096 2.03782 R15 2.04256 -0.00060 -0.00005 -0.00338 -0.00343 2.03913 R16 2.03878 0.00035 -0.00006 -0.00090 -0.00096 2.03782 A1 2.10462 0.00064 0.00000 0.00175 0.00174 2.10636 A2 2.11897 0.00067 0.00010 0.00830 0.00839 2.12737 A3 2.05959 -0.00131 -0.00009 -0.01004 -0.01013 2.04946 A4 2.12986 -0.00004 0.00000 -0.00046 -0.00047 2.12938 A5 2.11238 0.00098 0.00004 0.00728 0.00731 2.11968 A6 2.04087 -0.00094 -0.00003 -0.00675 -0.00678 2.03409 A7 2.04218 -0.00060 0.00001 -0.00125 -0.00125 2.04093 A8 2.10471 -0.00148 0.00010 -0.00322 -0.00312 2.10159 A9 2.13618 0.00208 -0.00011 0.00448 0.00437 2.14055 A10 2.04218 -0.00060 0.00001 -0.00125 -0.00124 2.04093 A11 2.13618 0.00208 -0.00011 0.00448 0.00437 2.14056 A12 2.10471 -0.00148 0.00010 -0.00322 -0.00312 2.10159 A13 2.12986 -0.00004 0.00000 -0.00046 -0.00047 2.12938 A14 2.04087 -0.00094 -0.00003 -0.00675 -0.00678 2.03409 A15 2.11238 0.00098 0.00004 0.00728 0.00731 2.11968 A16 2.10462 0.00064 0.00000 0.00175 0.00174 2.10636 A17 2.05959 -0.00131 -0.00009 -0.01004 -0.01013 2.04946 A18 2.11897 0.00067 0.00010 0.00829 0.00839 2.12736 A19 2.13448 0.00163 0.00015 0.01479 0.01491 2.14939 A20 2.14557 0.00125 0.00001 0.00824 0.00823 2.15380 A21 2.00313 -0.00288 -0.00016 -0.02298 -0.02316 1.97997 A22 2.13448 0.00163 0.00015 0.01479 0.01491 2.14939 A23 2.14557 0.00125 0.00001 0.00824 0.00823 2.15380 A24 2.00313 -0.00288 -0.00016 -0.02298 -0.02316 1.97997 D1 -0.01797 0.00009 -0.00001 0.00670 0.00668 -0.01129 D2 3.13754 0.00011 -0.00017 0.00087 0.00068 3.13822 D3 3.12624 -0.00006 0.00009 0.00289 0.00295 3.12919 D4 -0.00144 -0.00004 -0.00008 -0.00294 -0.00305 -0.00449 D5 -0.04187 -0.00026 0.00002 -0.00881 -0.00880 -0.05067 D6 3.09720 -0.00012 -0.00008 -0.00511 -0.00521 3.09199 D7 3.09720 -0.00012 -0.00008 -0.00511 -0.00521 3.09199 D8 -0.04692 0.00003 -0.00017 -0.00140 -0.00161 -0.04853 D9 0.12989 -0.00008 0.00000 -0.00323 -0.00323 0.12666 D10 -2.99537 -0.00005 -0.00011 -0.00388 -0.00398 -2.99935 D11 -3.02508 -0.00008 0.00016 0.00247 0.00260 -3.02247 D12 0.13285 -0.00005 0.00006 0.00182 0.00185 0.13470 D13 -0.17905 0.00003 0.00001 0.00122 0.00122 -0.17783 D14 2.94589 -0.00004 0.00012 0.00180 0.00191 2.94780 D15 2.94589 -0.00004 0.00012 0.00180 0.00191 2.94780 D16 -0.21235 -0.00011 0.00023 0.00238 0.00260 -0.20975 D17 -0.03929 0.00050 0.00013 0.02196 0.02209 -0.01720 D18 3.10696 0.00005 0.00024 0.00894 0.00919 3.11615 D19 3.11954 0.00056 0.00002 0.02133 0.02135 3.14089 D20 -0.01740 0.00011 0.00013 0.00832 0.00845 -0.00894 D21 0.12989 -0.00008 0.00000 -0.00323 -0.00323 0.12666 D22 -3.02508 -0.00008 0.00016 0.00247 0.00260 -3.02247 D23 -2.99537 -0.00005 -0.00011 -0.00388 -0.00398 -2.99935 D24 0.13285 -0.00005 0.00006 0.00182 0.00185 0.13470 D25 3.11954 0.00056 0.00002 0.02133 0.02135 3.14089 D26 -0.01740 0.00011 0.00013 0.00832 0.00845 -0.00894 D27 -0.03928 0.00050 0.00013 0.02196 0.02208 -0.01720 D28 3.10696 0.00005 0.00024 0.00895 0.00919 3.11615 D29 -0.01797 0.00009 -0.00001 0.00669 0.00668 -0.01129 D30 3.12624 -0.00006 0.00009 0.00289 0.00295 3.12919 D31 3.13754 0.00011 -0.00017 0.00087 0.00068 3.13822 D32 -0.00144 -0.00004 -0.00008 -0.00294 -0.00306 -0.00449 Item Value Threshold Converged? Maximum Force 0.005419 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.040467 0.001800 NO RMS Displacement 0.011028 0.001200 NO Predicted change in Energy=-2.347272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851974 -0.725659 -0.067483 2 6 0 0.693787 -1.412934 -0.101922 3 6 0 -0.615384 -0.743873 0.007791 4 6 0 -0.615384 0.743873 -0.007791 5 6 0 0.693787 1.412935 0.101922 6 6 0 1.851974 0.725660 0.067484 7 1 0 -1.750458 -2.546573 0.145520 8 1 0 2.818215 -1.222871 -0.137275 9 1 0 0.679190 -2.497979 -0.205609 10 6 0 -1.740907 -1.467619 0.133852 11 6 0 -1.740908 1.467618 -0.133851 12 1 0 0.679188 2.497979 0.205609 13 1 0 2.818214 1.222873 0.137276 14 1 0 -1.750460 2.546573 -0.145519 15 1 0 -2.720140 -1.028725 0.240434 16 1 0 -2.720140 1.028724 -0.240432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347193 0.000000 3 C 2.468573 1.474316 0.000000 4 C 2.872445 2.524798 1.487827 0.000000 5 C 2.437966 2.833211 2.524798 1.474316 0.000000 6 C 1.457581 2.437966 2.872445 2.468573 1.347193 7 H 4.042106 2.705679 2.134735 3.484097 4.653379 8 H 1.088904 2.133206 3.469882 3.959097 3.393801 9 H 2.129699 1.090085 2.190513 3.496377 3.923013 10 C 3.674213 2.446696 1.344062 2.485470 3.771782 11 C 4.209949 3.771783 2.485470 1.344062 2.446696 12 H 3.441199 3.923013 3.496377 2.190513 1.090085 13 H 2.184565 3.393801 3.959097 3.469882 2.133206 14 H 4.867352 4.653379 3.484097 2.134735 2.705679 15 H 4.592481 3.452495 2.136647 2.762918 4.199498 16 H 4.900204 4.199498 2.762918 2.136647 3.452495 6 7 8 9 10 6 C 0.000000 7 H 4.867352 0.000000 8 H 2.184565 4.764969 0.000000 9 H 3.441199 2.455370 2.491184 0.000000 10 C 4.209949 1.079060 4.573730 2.652121 0.000000 11 C 3.674213 4.023913 5.293803 4.646287 2.947419 12 H 2.129699 5.599491 4.305547 5.012853 4.646287 13 H 1.088904 5.922969 2.461106 4.305547 5.293803 14 H 4.042106 5.101455 5.922969 5.599492 4.023913 15 H 4.900204 1.803650 5.554613 3.730027 1.078370 16 H 4.592482 3.724513 5.979440 4.898397 2.707529 11 12 13 14 15 11 C 0.000000 12 H 2.652121 0.000000 13 H 4.573730 2.491184 0.000000 14 H 1.079060 2.455370 4.764970 0.000000 15 H 2.707529 4.898396 5.979440 3.724512 0.000000 16 H 1.078370 3.730027 5.554613 1.803650 2.112896 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 -1.846131 0.725659 -0.067483 2 6 0 -0.687944 1.412934 -0.101922 3 6 0 0.621227 0.743873 0.007791 4 6 0 0.621228 -0.743873 -0.007791 5 6 0 -0.687943 -1.412934 0.101922 6 6 0 -1.846130 -0.725660 0.067484 7 1 0 1.756302 2.546573 0.145520 8 1 0 -2.812371 1.222872 -0.137275 9 1 0 -0.673346 2.497979 -0.205610 10 6 0 1.746751 1.467619 0.133852 11 6 0 1.746752 -1.467618 -0.133851 12 1 0 -0.673345 -2.497979 0.205609 13 1 0 -2.812371 -1.222873 0.137276 14 1 0 1.756303 -2.546573 -0.145519 15 1 0 2.725983 1.028725 0.240433 16 1 0 2.725984 -1.028724 -0.240432 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2109168 2.3535364 1.3659595 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 186.6757441370 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000346 0.000000 0.000000 Ang= 0.04 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) = 0.873247512909E-01 A.U. after 11 cycles NFock= 10 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 -0.000305434 -0.000867885 -0.000160190 2 6 -0.000257901 0.000328236 -0.000227766 3 6 0.000126548 -0.000363496 0.000008920 4 6 0.000126543 0.000363494 -0.000008934 5 6 -0.000257903 -0.000328246 0.000227775 6 6 -0.000305424 0.000867888 0.000160187 7 1 -0.000463233 -0.000186959 0.000004474 8 1 0.000000984 0.000209306 -0.000028265 9 1 -0.000330413 0.000180270 0.000235982 10 6 0.002131393 0.000592705 -0.000044475 11 6 0.002131383 -0.000592704 0.000044535 12 1 -0.000330405 -0.000180256 -0.000235979 13 1 0.000000994 -0.000209297 0.000028259 14 1 -0.000463227 0.000186947 -0.000004502 15 1 -0.000901966 -0.000223326 -0.000023851 16 1 -0.000901939 0.000223323 0.000023830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002131393 RMS 0.000558946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942495 RMS 0.000328295 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.65D-04 DEPred=-2.35D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 8.1092D-01 2.1429D-01 Trust test= 1.13D+00 RLast= 7.14D-02 DXMaxT set to 4.82D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01051 0.01507 0.01613 0.01817 0.01858 Eigenvalues --- 0.02034 0.02093 0.02206 0.02403 0.02536 Eigenvalues --- 0.02716 0.02716 0.02821 0.09810 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16169 0.21998 0.22337 0.24329 0.24997 Eigenvalues --- 0.26321 0.35076 0.35125 0.35131 0.35196 Eigenvalues --- 0.35200 0.35241 0.35259 0.35409 0.35526 Eigenvalues --- 0.35972 0.37276 0.39625 0.52160 0.52436 Eigenvalues --- 0.54475 0.63100 RFO step: Lambda=-3.56383073D-05 EMin= 1.05069422D-02 Quartic linear search produced a step of 0.15717. Iteration 1 RMS(Cart)= 0.00391718 RMS(Int)= 0.00001384 Iteration 2 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54583 -0.00035 -0.00085 -0.00044 -0.00129 2.54453 R2 2.75443 0.00050 0.00093 0.00136 0.00229 2.75672 R3 2.05773 -0.00009 0.00013 -0.00025 -0.00012 2.05761 R4 2.78605 -0.00094 0.00048 -0.00252 -0.00204 2.78401 R5 2.05996 -0.00020 0.00008 -0.00052 -0.00044 2.05952 R6 2.81159 -0.00015 0.00189 -0.00255 -0.00066 2.81093 R7 2.53991 -0.00075 0.00024 -0.00234 -0.00210 2.53781 R8 2.78605 -0.00094 0.00048 -0.00252 -0.00204 2.78401 R9 2.53991 -0.00075 0.00024 -0.00234 -0.00210 2.53781 R10 2.54583 -0.00035 -0.00085 -0.00044 -0.00129 2.54453 R11 2.05996 -0.00020 0.00008 -0.00052 -0.00044 2.05952 R12 2.05773 -0.00009 0.00013 -0.00025 -0.00012 2.05761 R13 2.03913 0.00019 -0.00054 0.00053 -0.00001 2.03911 R14 2.03782 0.00073 -0.00015 0.00205 0.00190 2.03972 R15 2.03913 0.00019 -0.00054 0.00052 -0.00001 2.03911 R16 2.03782 0.00073 -0.00015 0.00205 0.00190 2.03972 A1 2.10636 -0.00012 0.00027 -0.00060 -0.00032 2.10604 A2 2.12737 0.00025 0.00132 0.00163 0.00295 2.13031 A3 2.04946 -0.00013 -0.00159 -0.00103 -0.00262 2.04683 A4 2.12938 -0.00001 -0.00007 -0.00008 -0.00016 2.12922 A5 2.11968 0.00036 0.00115 0.00226 0.00341 2.12309 A6 2.03409 -0.00034 -0.00107 -0.00221 -0.00327 2.03082 A7 2.04093 0.00013 -0.00020 0.00060 0.00041 2.04134 A8 2.10159 -0.00050 -0.00049 -0.00134 -0.00184 2.09975 A9 2.14055 0.00037 0.00069 0.00077 0.00146 2.14201 A10 2.04093 0.00013 -0.00020 0.00060 0.00041 2.04134 A11 2.14056 0.00037 0.00069 0.00077 0.00146 2.14201 A12 2.10159 -0.00050 -0.00049 -0.00134 -0.00184 2.09975 A13 2.12938 -0.00001 -0.00007 -0.00008 -0.00016 2.12922 A14 2.03409 -0.00034 -0.00107 -0.00221 -0.00327 2.03082 A15 2.11968 0.00036 0.00115 0.00226 0.00341 2.12309 A16 2.10636 -0.00012 0.00027 -0.00060 -0.00032 2.10604 A17 2.04946 -0.00013 -0.00159 -0.00103 -0.00262 2.04683 A18 2.12736 0.00025 0.00132 0.00163 0.00294 2.13031 A19 2.14939 0.00024 0.00234 0.00164 0.00398 2.15337 A20 2.15380 0.00046 0.00129 0.00283 0.00411 2.15791 A21 1.97997 -0.00070 -0.00364 -0.00442 -0.00807 1.97190 A22 2.14939 0.00024 0.00234 0.00164 0.00398 2.15337 A23 2.15380 0.00046 0.00129 0.00283 0.00411 2.15791 A24 1.97997 -0.00070 -0.00364 -0.00442 -0.00807 1.97190 D1 -0.01129 0.00002 0.00105 0.00055 0.00160 -0.00969 D2 3.13822 0.00011 0.00011 0.00501 0.00512 -3.13985 D3 3.12919 0.00000 0.00046 -0.00018 0.00027 3.12946 D4 -0.00449 0.00008 -0.00048 0.00428 0.00380 -0.00070 D5 -0.05067 -0.00004 -0.00138 -0.00107 -0.00245 -0.05312 D6 3.09199 -0.00002 -0.00082 -0.00037 -0.00119 3.09080 D7 3.09199 -0.00002 -0.00082 -0.00037 -0.00119 3.09080 D8 -0.04853 0.00001 -0.00025 0.00033 0.00006 -0.04847 D9 0.12666 0.00000 -0.00051 0.00051 0.00000 0.12666 D10 -2.99935 -0.00003 -0.00063 -0.00169 -0.00232 -3.00166 D11 -3.02247 -0.00008 0.00041 -0.00373 -0.00332 -3.02579 D12 0.13470 -0.00011 0.00029 -0.00593 -0.00563 0.12907 D13 -0.17783 -0.00004 0.00019 -0.00111 -0.00091 -0.17875 D14 2.94780 -0.00002 0.00030 0.00113 0.00143 2.94923 D15 2.94780 -0.00002 0.00030 0.00113 0.00143 2.94923 D16 -0.20975 0.00000 0.00041 0.00336 0.00377 -0.20598 D17 -0.01720 -0.00003 0.00347 -0.00172 0.00175 -0.01545 D18 3.11615 0.00012 0.00144 0.00632 0.00776 3.12391 D19 3.14089 -0.00006 0.00336 -0.00405 -0.00069 3.14020 D20 -0.00894 0.00009 0.00133 0.00399 0.00532 -0.00362 D21 0.12666 0.00000 -0.00051 0.00051 0.00000 0.12666 D22 -3.02247 -0.00008 0.00041 -0.00373 -0.00332 -3.02579 D23 -2.99935 -0.00003 -0.00063 -0.00169 -0.00231 -3.00166 D24 0.13470 -0.00011 0.00029 -0.00593 -0.00563 0.12907 D25 3.14089 -0.00006 0.00336 -0.00404 -0.00069 3.14020 D26 -0.00894 0.00009 0.00133 0.00399 0.00532 -0.00362 D27 -0.01720 -0.00003 0.00347 -0.00172 0.00175 -0.01545 D28 3.11615 0.00012 0.00144 0.00632 0.00776 3.12391 D29 -0.01129 0.00002 0.00105 0.00055 0.00159 -0.00969 D30 3.12919 0.00000 0.00046 -0.00018 0.00027 3.12946 D31 3.13822 0.00011 0.00011 0.00501 0.00512 -3.13985 D32 -0.00449 0.00008 -0.00048 0.00428 0.00380 -0.00070 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.014537 0.001800 NO RMS Displacement 0.003921 0.001200 NO Predicted change in Energy=-2.271532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851556 -0.726225 -0.067925 2 6 0 0.693771 -1.412892 -0.101258 3 6 0 -0.614115 -0.743692 0.008396 4 6 0 -0.614116 0.743692 -0.008395 5 6 0 0.693770 1.412893 0.101258 6 6 0 1.851556 0.726227 0.067926 7 1 0 -1.750193 -2.547326 0.144926 8 1 0 2.819054 -1.220847 -0.137742 9 1 0 0.675235 -2.498045 -0.200636 10 6 0 -1.737877 -1.468412 0.132732 11 6 0 -1.737878 1.468411 -0.132731 12 1 0 0.675234 2.498045 0.200636 13 1 0 2.819053 1.220848 0.137742 14 1 0 -1.750194 2.547325 -0.144925 15 1 0 -2.721153 -1.034574 0.232741 16 1 0 -2.721154 1.034573 -0.232740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346510 0.000000 3 C 2.466914 1.473234 0.000000 4 C 2.871191 2.523895 1.487478 0.000000 5 C 2.438220 2.833032 2.523895 1.473234 0.000000 6 C 1.458791 2.438220 2.871191 2.466914 1.346510 7 H 4.041572 2.705643 2.135979 3.484964 4.653836 8 H 1.088842 2.134254 3.469248 3.957625 3.392718 9 H 2.130889 1.089851 2.187207 3.494029 3.922616 10 C 3.670850 2.443512 1.342952 2.485188 3.770387 11 C 4.207692 3.770387 2.485188 1.342952 2.443512 12 H 3.442642 3.922616 3.494029 2.187207 1.089851 13 H 2.183906 3.392718 3.957625 3.469248 2.134254 14 H 4.867716 4.653836 3.484964 2.135979 2.705643 15 H 4.592945 3.452012 2.138820 2.767667 4.203461 16 H 4.902780 4.203461 2.767667 2.138820 3.452012 6 7 8 9 10 6 C 0.000000 7 H 4.867716 0.000000 8 H 2.183906 4.766284 0.000000 9 H 3.442642 2.450417 2.496227 0.000000 10 C 4.207692 1.079053 4.571659 2.644691 0.000000 11 C 3.670850 4.025343 5.291291 4.643329 2.948797 12 H 2.130889 5.598354 4.305882 5.012179 4.643329 13 H 1.088842 5.922600 2.457187 4.305882 5.291291 14 H 4.041572 5.102889 5.922600 5.598354 4.025343 15 H 4.902780 1.799692 5.555704 3.723576 1.079374 16 H 4.592945 3.730334 5.982461 4.900600 2.713915 11 12 13 14 15 11 C 0.000000 12 H 2.644691 0.000000 13 H 4.571659 2.496227 0.000000 14 H 1.079053 2.450417 4.766284 0.000000 15 H 2.713915 4.900600 5.982461 3.730334 0.000000 16 H 1.079374 3.723576 5.555704 1.799692 2.120859 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 -1.845022 0.726226 -0.067926 2 6 0 -0.687237 1.412892 -0.101258 3 6 0 0.620649 0.743692 0.008396 4 6 0 0.620649 -0.743692 -0.008396 5 6 0 -0.687237 -1.412892 0.101258 6 6 0 -1.845022 -0.726226 0.067925 7 1 0 1.756727 2.547325 0.144926 8 1 0 -2.812520 1.220848 -0.137742 9 1 0 -0.668701 2.498045 -0.200636 10 6 0 1.744412 1.468412 0.132732 11 6 0 1.744411 -1.468412 -0.132732 12 1 0 -0.668701 -2.498045 0.200636 13 1 0 -2.812520 -1.220847 0.137742 14 1 0 1.756727 -2.547325 -0.144926 15 1 0 2.727687 1.034573 0.232741 16 1 0 2.727687 -1.034574 -0.232740 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2095131 2.3573200 1.3668291 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 186.7076399177 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 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) = 0.873046204760E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397352 0.000092176 0.000078959 2 6 -0.000041251 -0.000253702 0.000078992 3 6 0.000070175 0.000264275 -0.000175166 4 6 0.000070162 -0.000264267 0.000175163 5 6 -0.000041234 0.000253663 -0.000078984 6 6 0.000397310 -0.000092169 -0.000078964 7 1 -0.000024240 -0.000258107 0.000047805 8 1 -0.000107776 0.000012143 -0.000062984 9 1 0.000081473 -0.000007406 0.000028699 10 6 -0.000099606 -0.000017943 -0.000196488 11 6 -0.000099605 0.000017940 0.000196428 12 1 0.000081469 0.000007428 -0.000028690 13 1 -0.000107753 -0.000012140 0.000062986 14 1 -0.000024243 0.000258106 -0.000047781 15 1 -0.000276118 0.000055642 0.000134033 16 1 -0.000276113 -0.000055638 -0.000134007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397352 RMS 0.000156686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452271 RMS 0.000134573 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.01D-05 DEPred=-2.27D-05 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 8.1092D-01 8.0028D-02 Trust test= 8.86D-01 RLast= 2.67D-02 DXMaxT set to 4.82D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01020 0.01507 0.01632 0.01815 0.01858 Eigenvalues --- 0.02037 0.02090 0.02177 0.02404 0.02605 Eigenvalues --- 0.02716 0.02716 0.02955 0.09151 0.15987 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16218 0.21998 0.22356 0.24331 0.24998 Eigenvalues --- 0.26118 0.34829 0.35120 0.35125 0.35189 Eigenvalues --- 0.35196 0.35205 0.35241 0.35259 0.35409 Eigenvalues --- 0.36138 0.37255 0.40331 0.52159 0.54475 Eigenvalues --- 0.55292 0.65394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.16839448D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89636 0.10364 Iteration 1 RMS(Cart)= 0.00161376 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54453 0.00031 0.00013 0.00031 0.00044 2.54498 R2 2.75672 0.00000 -0.00024 0.00035 0.00011 2.75683 R3 2.05761 -0.00010 0.00001 -0.00027 -0.00026 2.05735 R4 2.78401 0.00035 0.00021 0.00051 0.00072 2.78473 R5 2.05952 0.00000 0.00005 -0.00007 -0.00002 2.05950 R6 2.81093 0.00010 0.00007 0.00000 0.00007 2.81099 R7 2.53781 0.00045 0.00022 0.00030 0.00052 2.53833 R8 2.78401 0.00035 0.00021 0.00051 0.00072 2.78473 R9 2.53781 0.00045 0.00022 0.00030 0.00052 2.53833 R10 2.54453 0.00031 0.00013 0.00031 0.00044 2.54498 R11 2.05952 0.00000 0.00005 -0.00007 -0.00002 2.05950 R12 2.05761 -0.00010 0.00001 -0.00027 -0.00026 2.05735 R13 2.03911 0.00026 0.00000 0.00067 0.00068 2.03979 R14 2.03972 0.00029 -0.00020 0.00106 0.00087 2.04059 R15 2.03911 0.00026 0.00000 0.00067 0.00068 2.03979 R16 2.03972 0.00029 -0.00020 0.00106 0.00087 2.04059 A1 2.10604 -0.00001 0.00003 -0.00010 -0.00006 2.10597 A2 2.13031 -0.00004 -0.00031 0.00025 -0.00005 2.13026 A3 2.04683 0.00005 0.00027 -0.00015 0.00012 2.04695 A4 2.12922 0.00005 0.00002 0.00030 0.00032 2.12954 A5 2.12309 -0.00011 -0.00035 -0.00006 -0.00042 2.12268 A6 2.03082 0.00006 0.00034 -0.00024 0.00010 2.03092 A7 2.04134 -0.00003 -0.00004 0.00014 0.00009 2.04143 A8 2.09975 0.00001 0.00019 -0.00032 -0.00012 2.09963 A9 2.14201 0.00002 -0.00015 0.00016 0.00001 2.14202 A10 2.04134 -0.00003 -0.00004 0.00014 0.00009 2.04143 A11 2.14201 0.00002 -0.00015 0.00016 0.00001 2.14202 A12 2.09975 0.00001 0.00019 -0.00032 -0.00012 2.09963 A13 2.12922 0.00005 0.00002 0.00030 0.00032 2.12954 A14 2.03082 0.00006 0.00034 -0.00024 0.00010 2.03092 A15 2.12309 -0.00011 -0.00035 -0.00006 -0.00042 2.12268 A16 2.10604 -0.00001 0.00003 -0.00010 -0.00006 2.10597 A17 2.04683 0.00005 0.00027 -0.00015 0.00012 2.04695 A18 2.13031 -0.00004 -0.00031 0.00025 -0.00005 2.13026 A19 2.15337 -0.00001 -0.00041 0.00057 0.00016 2.15353 A20 2.15791 0.00007 -0.00043 0.00108 0.00065 2.15856 A21 1.97190 -0.00006 0.00084 -0.00165 -0.00082 1.97109 A22 2.15337 -0.00001 -0.00041 0.00057 0.00016 2.15353 A23 2.15791 0.00007 -0.00043 0.00108 0.00065 2.15856 A24 1.97190 -0.00006 0.00084 -0.00165 -0.00082 1.97109 D1 -0.00969 0.00001 -0.00017 0.00051 0.00034 -0.00935 D2 -3.13985 -0.00001 -0.00053 0.00025 -0.00028 -3.14013 D3 3.12946 0.00004 -0.00003 0.00198 0.00195 3.13141 D4 -0.00070 0.00003 -0.00039 0.00172 0.00133 0.00063 D5 -0.05312 0.00002 0.00025 0.00105 0.00131 -0.05181 D6 3.09080 -0.00001 0.00012 -0.00035 -0.00022 3.09057 D7 3.09080 -0.00001 0.00012 -0.00035 -0.00022 3.09057 D8 -0.04847 -0.00004 -0.00001 -0.00175 -0.00176 -0.05023 D9 0.12666 -0.00005 0.00000 -0.00339 -0.00339 0.12327 D10 -3.00166 -0.00001 0.00024 -0.00176 -0.00152 -3.00319 D11 -3.02579 -0.00004 0.00034 -0.00315 -0.00281 -3.02860 D12 0.12907 0.00000 0.00058 -0.00152 -0.00094 0.12813 D13 -0.17875 0.00008 0.00009 0.00469 0.00479 -0.17396 D14 2.94923 0.00004 -0.00015 0.00301 0.00287 2.95210 D15 2.94923 0.00004 -0.00015 0.00301 0.00286 2.95210 D16 -0.20598 -0.00001 -0.00039 0.00133 0.00094 -0.20504 D17 -0.01545 0.00001 -0.00018 0.00022 0.00003 -0.01541 D18 3.12391 -0.00011 -0.00080 -0.00259 -0.00339 3.12052 D19 3.14020 0.00006 0.00007 0.00195 0.00202 -3.14097 D20 -0.00362 -0.00007 -0.00055 -0.00086 -0.00141 -0.00503 D21 0.12666 -0.00005 0.00000 -0.00339 -0.00339 0.12327 D22 -3.02579 -0.00004 0.00034 -0.00315 -0.00281 -3.02860 D23 -3.00166 -0.00001 0.00024 -0.00176 -0.00152 -3.00319 D24 0.12907 0.00000 0.00058 -0.00152 -0.00094 0.12813 D25 3.14020 0.00006 0.00007 0.00195 0.00202 -3.14097 D26 -0.00362 -0.00007 -0.00055 -0.00086 -0.00141 -0.00503 D27 -0.01545 0.00001 -0.00018 0.00022 0.00003 -0.01541 D28 3.12391 -0.00011 -0.00080 -0.00259 -0.00339 3.12052 D29 -0.00969 0.00001 -0.00017 0.00051 0.00034 -0.00935 D30 3.12946 0.00004 -0.00003 0.00198 0.00195 3.13141 D31 -3.13985 -0.00001 -0.00053 0.00025 -0.00028 -3.14013 D32 -0.00070 0.00003 -0.00039 0.00172 0.00133 0.00063 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.004957 0.001800 NO RMS Displacement 0.001614 0.001200 NO Predicted change in Energy=-2.579349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852189 -0.726354 -0.066865 2 6 0 0.694140 -1.413045 -0.099945 3 6 0 -0.614300 -0.743720 0.007450 4 6 0 -0.614301 0.743720 -0.007450 5 6 0 0.694139 1.413045 0.099945 6 6 0 1.852189 0.726355 0.066865 7 1 0 -1.750640 -2.548025 0.143005 8 1 0 2.819485 -1.221051 -0.136805 9 1 0 0.675980 -2.498311 -0.198013 10 6 0 -1.738342 -1.468759 0.130360 11 6 0 -1.738343 1.468758 -0.130359 12 1 0 0.675979 2.498312 0.198013 13 1 0 2.819484 1.221053 0.136805 14 1 0 -1.750642 2.548024 -0.143004 15 1 0 -2.722234 -1.035508 0.231793 16 1 0 -2.722235 1.035507 -0.231792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346743 0.000000 3 C 2.467670 1.473617 0.000000 4 C 2.871971 2.524323 1.487514 0.000000 5 C 2.438429 2.833150 2.524323 1.473617 0.000000 6 C 1.458852 2.438429 2.871972 2.467670 1.346743 7 H 4.042636 2.706317 2.136623 3.485611 4.654984 8 H 1.088704 2.134317 3.469803 3.958275 3.392876 9 H 2.130845 1.089839 2.187608 3.494553 3.922731 10 C 3.671781 2.443996 1.343227 2.485462 3.771298 11 C 4.208856 3.771298 2.485462 1.343227 2.443996 12 H 3.442688 3.922731 3.494553 2.187608 1.089839 13 H 2.183926 3.392876 3.958275 3.469803 2.134317 14 H 4.869059 4.654984 3.485611 2.136623 2.706317 15 H 4.594575 3.453143 2.139826 2.768803 4.205283 16 H 4.904764 4.205283 2.768803 2.139826 3.453143 6 7 8 9 10 6 C 0.000000 7 H 4.869059 0.000000 8 H 2.183926 4.767095 0.000000 9 H 3.442688 2.450969 2.495947 0.000000 10 C 4.208856 1.079410 4.572365 2.645139 0.000000 11 C 3.671781 4.026092 5.292344 4.644477 2.949064 12 H 2.130845 5.599733 4.305854 5.012292 4.644477 13 H 1.088704 5.923851 2.457383 4.305854 5.292344 14 H 4.042636 5.104068 5.923852 5.599733 4.026092 15 H 4.904764 1.799884 5.557062 3.724565 1.079833 16 H 4.594575 3.731778 5.984290 4.902741 2.714875 11 12 13 14 15 11 C 0.000000 12 H 2.645139 0.000000 13 H 4.572365 2.495947 0.000000 14 H 1.079410 2.450969 4.767095 0.000000 15 H 2.714875 4.902741 5.984290 3.731778 0.000000 16 H 1.079833 3.724565 5.557062 1.799884 2.122266 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 -1.845593 0.726375 -0.066645 2 6 0 -0.687543 1.413075 -0.099517 3 6 0 0.620897 0.743717 0.007676 4 6 0 0.620897 -0.743717 -0.007676 5 6 0 -0.687543 -1.413075 0.099517 6 6 0 -1.845593 -0.726375 0.066645 7 1 0 1.757237 2.547981 0.143777 8 1 0 -2.812888 1.221093 -0.136434 9 1 0 -0.669383 2.498371 -0.197255 10 6 0 1.744939 1.468719 0.130805 11 6 0 1.744939 -1.468719 -0.130805 12 1 0 -0.669383 -2.498371 0.197255 13 1 0 -2.812888 -1.221093 0.136434 14 1 0 1.757237 -2.547981 -0.143777 15 1 0 2.728831 1.035437 0.232106 16 1 0 2.728831 -1.035437 -0.232106 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2089973 2.3561699 1.3661294 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 186.6840700848 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000000 0.000000 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) = 0.873019706256E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-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 0.000032595 0.000095932 -0.000043464 2 6 -0.000054938 0.000001866 -0.000006551 3 6 0.000004399 0.000036816 0.000080964 4 6 0.000004388 -0.000036808 -0.000080953 5 6 -0.000054931 -0.000001881 0.000006544 6 6 0.000032577 -0.000095931 0.000043466 7 1 0.000018519 -0.000059774 -0.000041668 8 1 -0.000060890 -0.000017322 0.000004915 9 1 0.000044628 0.000006190 0.000035844 10 6 0.000025314 0.000057126 0.000003469 11 6 0.000025315 -0.000057128 -0.000003456 12 1 0.000044626 -0.000006183 -0.000035843 13 1 -0.000060882 0.000017322 -0.000004918 14 1 0.000018520 0.000059774 0.000041658 15 1 -0.000009621 0.000021337 -0.000012094 16 1 -0.000009619 -0.000021337 0.000012086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095932 RMS 0.000041208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087228 RMS 0.000029642 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.65D-06 DEPred=-2.58D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.1092D-01 3.6049D-02 Trust test= 1.03D+00 RLast= 1.20D-02 DXMaxT set to 4.82D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00767 0.01507 0.01652 0.01858 0.01902 Eigenvalues --- 0.02036 0.02104 0.02171 0.02404 0.02567 Eigenvalues --- 0.02716 0.02716 0.03419 0.10151 0.15449 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.16170 0.21998 0.22367 0.24336 0.24998 Eigenvalues --- 0.26029 0.33013 0.35125 0.35139 0.35189 Eigenvalues --- 0.35196 0.35242 0.35259 0.35409 0.35440 Eigenvalues --- 0.35939 0.37827 0.40701 0.52160 0.54475 Eigenvalues --- 0.56592 0.67724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.05283796D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03125 -0.02881 -0.00244 Iteration 1 RMS(Cart)= 0.00226959 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54498 -0.00003 0.00001 0.00001 0.00002 2.54500 R2 2.75683 -0.00009 0.00001 -0.00021 -0.00020 2.75663 R3 2.05735 -0.00005 -0.00001 -0.00019 -0.00020 2.05715 R4 2.78473 -0.00003 0.00002 0.00001 0.00003 2.78476 R5 2.05950 -0.00001 0.00000 -0.00005 -0.00005 2.05945 R6 2.81099 -0.00005 0.00000 -0.00003 -0.00003 2.81097 R7 2.53833 -0.00004 0.00001 0.00006 0.00007 2.53841 R8 2.78473 -0.00003 0.00002 0.00001 0.00003 2.78476 R9 2.53833 -0.00004 0.00001 0.00006 0.00007 2.53841 R10 2.54498 -0.00003 0.00001 0.00001 0.00002 2.54500 R11 2.05950 -0.00001 0.00000 -0.00005 -0.00005 2.05945 R12 2.05735 -0.00005 -0.00001 -0.00019 -0.00020 2.05715 R13 2.03979 0.00006 0.00002 0.00032 0.00034 2.04013 R14 2.04059 0.00002 0.00003 0.00025 0.00028 2.04087 R15 2.03979 0.00006 0.00002 0.00032 0.00034 2.04013 R16 2.04059 0.00002 0.00003 0.00025 0.00028 2.04087 A1 2.10597 0.00000 0.00000 0.00001 0.00001 2.10598 A2 2.13026 -0.00005 0.00001 -0.00031 -0.00030 2.12996 A3 2.04695 0.00004 0.00000 0.00030 0.00029 2.04725 A4 2.12954 0.00000 0.00001 0.00009 0.00010 2.12964 A5 2.12268 -0.00004 0.00000 -0.00036 -0.00036 2.12231 A6 2.03092 0.00005 0.00000 0.00027 0.00027 2.03119 A7 2.04143 0.00000 0.00000 0.00006 0.00007 2.04150 A8 2.09963 -0.00001 -0.00001 -0.00016 -0.00017 2.09946 A9 2.14202 0.00001 0.00000 0.00011 0.00011 2.14213 A10 2.04143 0.00000 0.00000 0.00006 0.00007 2.04150 A11 2.14202 0.00001 0.00000 0.00011 0.00011 2.14213 A12 2.09963 -0.00001 -0.00001 -0.00016 -0.00017 2.09946 A13 2.12954 0.00000 0.00001 0.00009 0.00010 2.12964 A14 2.03092 0.00005 0.00000 0.00027 0.00027 2.03119 A15 2.12268 -0.00004 0.00000 -0.00036 -0.00036 2.12231 A16 2.10597 0.00000 0.00000 0.00001 0.00001 2.10598 A17 2.04695 0.00004 0.00000 0.00030 0.00029 2.04725 A18 2.13026 -0.00005 0.00001 -0.00031 -0.00030 2.12996 A19 2.15353 -0.00002 0.00001 -0.00010 -0.00009 2.15344 A20 2.15856 -0.00001 0.00003 0.00013 0.00016 2.15872 A21 1.97109 0.00003 -0.00005 -0.00002 -0.00007 1.97102 A22 2.15353 -0.00002 0.00001 -0.00010 -0.00009 2.15344 A23 2.15856 -0.00001 0.00003 0.00013 0.00016 2.15872 A24 1.97109 0.00003 -0.00005 -0.00002 -0.00007 1.97102 D1 -0.00935 0.00001 0.00001 0.00050 0.00051 -0.00883 D2 -3.14013 0.00001 0.00000 0.00059 0.00060 -3.13953 D3 3.13141 0.00000 0.00006 0.00038 0.00044 3.13186 D4 0.00063 0.00000 0.00005 0.00048 0.00053 0.00116 D5 -0.05181 -0.00001 0.00003 0.00018 0.00022 -0.05159 D6 3.09057 0.00000 -0.00001 0.00029 0.00028 3.09086 D7 3.09057 0.00000 -0.00001 0.00029 0.00028 3.09086 D8 -0.05023 0.00001 -0.00005 0.00040 0.00035 -0.04988 D9 0.12327 -0.00001 -0.00011 -0.00176 -0.00187 0.12140 D10 -3.00319 -0.00003 -0.00005 -0.00262 -0.00268 -3.00586 D11 -3.02860 -0.00001 -0.00010 -0.00185 -0.00195 -3.03055 D12 0.12813 -0.00003 -0.00004 -0.00272 -0.00276 0.12537 D13 -0.17396 0.00001 0.00015 0.00231 0.00245 -0.17150 D14 2.95210 0.00003 0.00009 0.00319 0.00328 2.95538 D15 2.95210 0.00003 0.00009 0.00319 0.00328 2.95538 D16 -0.20504 0.00004 0.00004 0.00408 0.00411 -0.20092 D17 -0.01541 -0.00002 0.00001 -0.00057 -0.00056 -0.01598 D18 3.12052 0.00002 -0.00009 0.00036 0.00028 3.12080 D19 -3.14097 -0.00004 0.00006 -0.00148 -0.00142 3.14080 D20 -0.00503 0.00000 -0.00003 -0.00055 -0.00058 -0.00561 D21 0.12327 -0.00001 -0.00011 -0.00176 -0.00187 0.12140 D22 -3.02860 -0.00001 -0.00010 -0.00185 -0.00195 -3.03055 D23 -3.00319 -0.00003 -0.00005 -0.00262 -0.00268 -3.00586 D24 0.12813 -0.00003 -0.00004 -0.00272 -0.00276 0.12537 D25 -3.14097 -0.00004 0.00006 -0.00148 -0.00142 3.14080 D26 -0.00503 0.00000 -0.00003 -0.00055 -0.00058 -0.00561 D27 -0.01541 -0.00002 0.00001 -0.00057 -0.00056 -0.01598 D28 3.12052 0.00002 -0.00009 0.00036 0.00028 3.12079 D29 -0.00935 0.00001 0.00001 0.00050 0.00051 -0.00883 D30 3.13141 0.00000 0.00006 0.00038 0.00044 3.13186 D31 -3.14013 0.00001 0.00000 0.00059 0.00060 -3.13953 D32 0.00063 0.00000 0.00005 0.00048 0.00053 0.00116 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007262 0.001800 NO RMS Displacement 0.002270 0.001200 NO Predicted change in Energy=-5.787629D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852341 -0.726392 -0.065865 2 6 0 0.694282 -1.413130 -0.098130 3 6 0 -0.614267 -0.743712 0.007558 4 6 0 -0.614267 0.743711 -0.007558 5 6 0 0.694281 1.413130 0.098131 6 6 0 1.852341 0.726393 0.065865 7 1 0 -1.750718 -2.548361 0.139741 8 1 0 2.819400 -1.221434 -0.134973 9 1 0 0.676540 -2.498560 -0.194170 10 6 0 -1.738498 -1.468902 0.128258 11 6 0 -1.738499 1.468901 -0.128257 12 1 0 0.676538 2.498560 0.194170 13 1 0 2.819399 1.221435 0.134973 14 1 0 -1.750720 2.548360 -0.139741 15 1 0 -2.722803 -1.035858 0.228152 16 1 0 -2.722803 1.035857 -0.228151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346756 0.000000 3 C 2.467761 1.473632 0.000000 4 C 2.872065 2.524375 1.487500 0.000000 5 C 2.438351 2.833067 2.524375 1.473632 0.000000 6 C 1.458745 2.438351 2.872065 2.467761 1.346756 7 H 4.042756 2.706170 2.136762 3.485823 4.655445 8 H 1.088598 2.134064 3.469669 3.958295 3.392845 9 H 2.130622 1.089815 2.187777 3.494757 3.922636 10 C 3.671938 2.443927 1.343266 2.485558 3.771661 11 C 4.209196 3.771661 2.485558 1.343266 2.443927 12 H 3.442448 3.922636 3.494757 2.187777 1.089815 13 H 2.183935 3.392845 3.958295 3.469669 2.134064 14 H 4.869446 4.655445 3.485823 2.136762 2.706170 15 H 4.595014 3.453298 2.140079 2.769179 4.206057 16 H 4.905487 4.206057 2.769179 2.140079 3.453298 6 7 8 9 10 6 C 0.000000 7 H 4.869446 0.000000 8 H 2.183935 4.766779 0.000000 9 H 3.442448 2.450624 2.495276 0.000000 10 C 4.209196 1.079590 4.572195 2.645101 0.000000 11 C 3.671938 4.026210 5.292673 4.645158 2.948980 12 H 2.130622 5.600531 4.305641 5.012186 4.645158 13 H 1.088598 5.924303 2.457739 4.305641 5.292673 14 H 4.042756 5.104378 5.924303 5.600531 4.026210 15 H 4.905487 1.800120 5.557186 3.724699 1.079982 16 H 4.595014 3.731878 5.984986 4.903956 2.714719 11 12 13 14 15 11 C 0.000000 12 H 2.645101 0.000000 13 H 4.572195 2.495276 0.000000 14 H 1.079590 2.450624 4.766779 0.000000 15 H 2.714719 4.903956 5.984986 3.731878 0.000000 16 H 1.079982 3.724699 5.557186 1.800120 2.121371 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 -1.845714 0.726410 -0.065669 2 6 0 -0.687654 1.413157 -0.097749 3 6 0 0.620894 0.743710 0.007759 4 6 0 0.620894 -0.743710 -0.007759 5 6 0 -0.687654 -1.413157 0.097749 6 6 0 -1.845714 -0.726410 0.065669 7 1 0 1.757346 2.548323 0.140430 8 1 0 -2.812772 1.221471 -0.134643 9 1 0 -0.669912 2.498612 -0.193495 10 6 0 1.745125 1.468866 0.128654 11 6 0 1.745125 -1.468866 -0.128654 12 1 0 -0.669912 -2.498612 0.193495 13 1 0 -2.812773 -1.221471 0.134643 14 1 0 1.757346 -2.548323 -0.140430 15 1 0 2.729430 1.035796 0.228432 16 1 0 2.729430 -1.035796 -0.228432 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2091588 2.3561340 1.3658948 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 186.6816823000 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 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) = 0.873010775393E-01 A.U. after 9 cycles NFock= 8 Conv=0.27D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012013 0.000058616 -0.000024110 2 6 -0.000061531 0.000020804 0.000013812 3 6 -0.000028103 -0.000009810 0.000012577 4 6 -0.000028101 0.000009809 -0.000012587 5 6 -0.000061529 -0.000020803 -0.000013813 6 6 -0.000012014 -0.000058615 0.000024110 7 1 0.000022298 0.000034260 -0.000002257 8 1 0.000005677 -0.000019820 0.000008830 9 1 0.000009468 -0.000007379 0.000017776 10 6 -0.000010514 0.000023969 -0.000033584 11 6 -0.000010515 -0.000023968 0.000033588 12 1 0.000009468 0.000007378 -0.000017772 13 1 0.000005676 0.000019820 -0.000008828 14 1 0.000022298 -0.000034259 0.000002259 15 1 0.000074718 -0.000002859 -0.000016222 16 1 0.000074715 0.000002859 0.000016222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074718 RMS 0.000028811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106968 RMS 0.000028714 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.93D-07 DEPred=-5.79D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 9.91D-03 DXMaxT set to 4.82D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00224 0.01507 0.01679 0.01858 0.01898 Eigenvalues --- 0.02036 0.02133 0.02196 0.02404 0.02716 Eigenvalues --- 0.02716 0.02749 0.03681 0.09694 0.15984 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16161 Eigenvalues --- 0.16388 0.21998 0.22415 0.24339 0.24998 Eigenvalues --- 0.26168 0.35125 0.35126 0.35140 0.35196 Eigenvalues --- 0.35242 0.35259 0.35294 0.35409 0.35955 Eigenvalues --- 0.37346 0.39536 0.43777 0.52161 0.54475 Eigenvalues --- 0.56765 0.74644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.67591331D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.15479 -1.02402 -0.11495 -0.01582 Iteration 1 RMS(Cart)= 0.00669777 RMS(Int)= 0.00001030 Iteration 2 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 0.00006 0.00004 0.00011 2.54511 R2 2.75663 -0.00004 -0.00018 -0.00014 -0.00032 2.75631 R3 2.05715 0.00001 -0.00027 -0.00001 -0.00027 2.05688 R4 2.78476 -0.00006 0.00010 -0.00019 -0.00009 2.78467 R5 2.05945 0.00001 -0.00006 0.00001 -0.00006 2.05940 R6 2.81097 -0.00006 -0.00003 -0.00015 -0.00018 2.81079 R7 2.53841 -0.00011 0.00012 -0.00021 -0.00009 2.53832 R8 2.78476 -0.00006 0.00010 -0.00019 -0.00009 2.78467 R9 2.53841 -0.00011 0.00012 -0.00021 -0.00009 2.53832 R10 2.54500 0.00000 0.00006 0.00004 0.00011 2.54511 R11 2.05945 0.00001 -0.00006 0.00001 -0.00006 2.05940 R12 2.05715 0.00001 -0.00027 -0.00001 -0.00027 2.05688 R13 2.04013 -0.00003 0.00048 0.00000 0.00048 2.04061 R14 2.04087 -0.00007 0.00047 -0.00011 0.00036 2.04123 R15 2.04013 -0.00003 0.00048 0.00000 0.00048 2.04061 R16 2.04087 -0.00007 0.00047 -0.00011 0.00036 2.04123 A1 2.10598 0.00000 -0.00001 0.00001 0.00000 2.10598 A2 2.12996 -0.00001 -0.00031 -0.00018 -0.00049 2.12947 A3 2.04725 0.00002 0.00031 0.00017 0.00049 2.04773 A4 2.12964 -0.00001 0.00015 0.00013 0.00028 2.12991 A5 2.12231 -0.00001 -0.00042 -0.00019 -0.00061 2.12170 A6 2.03119 0.00001 0.00027 0.00007 0.00034 2.03153 A7 2.04150 0.00001 0.00010 0.00027 0.00035 2.04185 A8 2.09946 0.00000 -0.00024 -0.00024 -0.00047 2.09899 A9 2.14213 -0.00001 0.00015 -0.00002 0.00013 2.14226 A10 2.04150 0.00001 0.00010 0.00027 0.00035 2.04185 A11 2.14213 -0.00001 0.00015 -0.00002 0.00013 2.14226 A12 2.09946 0.00000 -0.00024 -0.00024 -0.00047 2.09899 A13 2.12964 -0.00001 0.00015 0.00013 0.00028 2.12991 A14 2.03119 0.00001 0.00027 0.00007 0.00034 2.03153 A15 2.12231 -0.00001 -0.00042 -0.00019 -0.00061 2.12170 A16 2.10598 0.00000 -0.00001 0.00001 0.00000 2.10598 A17 2.04725 0.00002 0.00031 0.00017 0.00049 2.04773 A18 2.12996 -0.00001 -0.00031 -0.00018 -0.00049 2.12947 A19 2.15344 -0.00001 -0.00002 -0.00003 -0.00004 2.15340 A20 2.15872 -0.00002 0.00033 -0.00001 0.00032 2.15904 A21 1.97102 0.00003 -0.00031 0.00003 -0.00028 1.97074 A22 2.15344 -0.00001 -0.00002 -0.00003 -0.00004 2.15340 A23 2.15872 -0.00002 0.00033 -0.00001 0.00032 2.15904 A24 1.97102 0.00003 -0.00031 0.00003 -0.00028 1.97074 D1 -0.00883 0.00000 0.00066 0.00053 0.00120 -0.00764 D2 -3.13953 0.00000 0.00073 0.00005 0.00079 -3.13874 D3 3.13186 0.00000 0.00077 0.00070 0.00147 3.13332 D4 0.00116 0.00000 0.00084 0.00022 0.00106 0.00222 D5 -0.05159 0.00001 0.00038 0.00140 0.00179 -0.04981 D6 3.09086 0.00001 0.00028 0.00125 0.00153 3.09239 D7 3.09086 0.00001 0.00028 0.00125 0.00153 3.09239 D8 -0.04988 0.00001 0.00018 0.00109 0.00127 -0.04861 D9 0.12140 -0.00002 -0.00260 -0.00413 -0.00673 0.11467 D10 -3.00586 -0.00002 -0.00333 -0.00437 -0.00770 -3.01356 D11 -3.03055 -0.00002 -0.00267 -0.00368 -0.00635 -3.03690 D12 0.12537 -0.00002 -0.00340 -0.00392 -0.00732 0.11805 D13 -0.17150 0.00002 0.00345 0.00571 0.00916 -0.16234 D14 2.95538 0.00003 0.00419 0.00596 0.01015 2.96553 D15 2.95538 0.00003 0.00419 0.00596 0.01015 2.96553 D16 -0.20092 0.00003 0.00493 0.00621 0.01114 -0.18978 D17 -0.01598 0.00000 -0.00062 0.00052 -0.00010 -0.01607 D18 3.12080 0.00001 0.00000 0.00003 0.00003 3.12083 D19 3.14080 0.00000 -0.00139 0.00026 -0.00113 3.13967 D20 -0.00561 0.00000 -0.00077 -0.00022 -0.00100 -0.00661 D21 0.12140 -0.00002 -0.00260 -0.00413 -0.00673 0.11467 D22 -3.03055 -0.00002 -0.00267 -0.00368 -0.00635 -3.03690 D23 -3.00586 -0.00002 -0.00333 -0.00437 -0.00770 -3.01356 D24 0.12537 -0.00002 -0.00340 -0.00392 -0.00732 0.11805 D25 3.14080 0.00000 -0.00139 0.00026 -0.00113 3.13967 D26 -0.00561 0.00000 -0.00077 -0.00022 -0.00100 -0.00661 D27 -0.01598 0.00000 -0.00062 0.00052 -0.00010 -0.01607 D28 3.12079 0.00001 0.00000 0.00003 0.00003 3.12083 D29 -0.00883 0.00000 0.00066 0.00053 0.00120 -0.00764 D30 3.13186 0.00000 0.00077 0.00070 0.00147 3.13332 D31 -3.13953 0.00000 0.00073 0.00005 0.00079 -3.13874 D32 0.00116 0.00000 0.00084 0.00022 0.00106 0.00222 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.021463 0.001800 NO RMS Displacement 0.006699 0.001200 NO Predicted change in Energy=-1.081726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852747 -0.726595 -0.062606 2 6 0 0.694610 -1.413410 -0.092830 3 6 0 -0.614163 -0.743667 0.007179 4 6 0 -0.614164 0.743667 -0.007178 5 6 0 0.694610 1.413410 0.092830 6 6 0 1.852746 0.726596 0.062607 7 1 0 -1.751010 -2.548836 0.131072 8 1 0 2.819448 -1.222398 -0.128912 9 1 0 0.677547 -2.499298 -0.183312 10 6 0 -1.738875 -1.469104 0.121233 11 6 0 -1.738876 1.469103 -0.121232 12 1 0 0.677546 2.499298 0.183313 13 1 0 2.819448 1.222400 0.128912 14 1 0 -1.751012 2.548835 -0.131072 15 1 0 -2.724026 -1.036535 0.216794 16 1 0 -2.724027 1.036533 -0.216793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346814 0.000000 3 C 2.467956 1.473582 0.000000 4 C 2.872349 2.524521 1.487404 0.000000 5 C 2.438250 2.832910 2.524521 1.473582 0.000000 6 C 1.458575 2.438250 2.872349 2.467956 1.346814 7 H 4.042913 2.705621 2.136915 3.485988 4.656384 8 H 1.088453 2.133711 3.469495 3.958525 3.392874 9 H 2.130291 1.089785 2.187931 3.495191 3.922477 10 C 3.672175 2.443517 1.343221 2.485522 3.772472 11 C 4.210021 3.772472 2.485522 1.343221 2.443517 12 H 3.442086 3.922477 3.495191 2.187931 1.089785 13 H 2.183980 3.392874 3.958525 3.469495 2.133711 14 H 4.870339 4.656384 3.485988 2.136915 2.705621 15 H 4.595757 3.453256 2.140381 2.769621 4.207692 16 H 4.907061 4.207692 2.769621 2.140381 3.453256 6 7 8 9 10 6 C 0.000000 7 H 4.870339 0.000000 8 H 2.183980 4.766144 0.000000 9 H 3.442086 2.449323 2.494228 0.000000 10 C 4.210021 1.079845 4.571843 2.644455 0.000000 11 C 3.672175 4.025871 5.293634 4.646629 2.948194 12 H 2.130291 5.602167 4.305375 5.012023 4.646629 13 H 1.088453 5.925480 2.458355 4.305375 5.293634 14 H 4.042913 5.104407 5.925480 5.602167 4.025871 15 H 4.907061 1.800323 5.557353 3.724307 1.080172 16 H 4.595757 3.731306 5.986703 4.906519 2.713485 11 12 13 14 15 11 C 0.000000 12 H 2.644455 0.000000 13 H 4.571843 2.494228 0.000000 14 H 1.079845 2.449323 4.766144 0.000000 15 H 2.713485 4.906519 5.986703 3.731306 0.000000 16 H 1.080172 3.724307 5.557353 1.800323 2.117926 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 -1.846037 0.726617 -0.062349 2 6 0 -0.687901 1.413443 -0.092329 3 6 0 0.620873 0.743665 0.007442 4 6 0 0.620873 -0.743665 -0.007442 5 6 0 -0.687901 -1.413443 0.092329 6 6 0 -1.846037 -0.726617 0.062349 7 1 0 1.757720 2.548789 0.131976 8 1 0 -2.812739 1.222444 -0.128479 9 1 0 -0.670837 2.499363 -0.182426 10 6 0 1.745585 1.469060 0.121753 11 6 0 1.745585 -1.469060 -0.121753 12 1 0 -0.670837 -2.499363 0.182426 13 1 0 -2.812739 -1.222444 0.128479 14 1 0 1.757721 -2.548789 -0.131976 15 1 0 2.730736 1.036457 0.217161 16 1 0 2.730736 -1.036457 -0.217161 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2100625 2.3562347 1.3653325 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 186.6808659577 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 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) = 0.872995937721E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-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 -0.000112285 -0.000007262 -0.000019839 2 6 0.000018501 0.000060743 -0.000000354 3 6 0.000019394 -0.000042604 -0.000018330 4 6 0.000019400 0.000042596 0.000018337 5 6 0.000018491 -0.000060715 0.000000355 6 6 -0.000112255 0.000007257 0.000019844 7 1 0.000028439 0.000159095 0.000020364 8 1 0.000098840 -0.000018743 0.000033566 9 1 -0.000035447 -0.000030175 -0.000007293 10 6 -0.000189999 -0.000123766 0.000004142 11 6 -0.000190001 0.000123768 -0.000004126 12 1 -0.000035443 0.000030160 0.000007284 13 1 0.000098826 0.000018742 -0.000033569 14 1 0.000028440 -0.000159093 -0.000020371 15 1 0.000172551 -0.000025228 -0.000053147 16 1 0.000172547 0.000025226 0.000053137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190001 RMS 0.000077534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172177 RMS 0.000048209 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.48D-06 DEPred=-1.08D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.1092D-01 8.6937D-02 Trust test= 1.37D+00 RLast= 2.90D-02 DXMaxT set to 4.82D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00099 0.01506 0.01695 0.01857 0.01911 Eigenvalues --- 0.02035 0.02138 0.02215 0.02404 0.02716 Eigenvalues --- 0.02716 0.03049 0.03754 0.09742 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16121 Eigenvalues --- 0.17573 0.21998 0.22405 0.24351 0.24998 Eigenvalues --- 0.26330 0.35125 0.35138 0.35163 0.35196 Eigenvalues --- 0.35244 0.35259 0.35286 0.35409 0.36158 Eigenvalues --- 0.37437 0.40304 0.52163 0.54475 0.54615 Eigenvalues --- 0.59797 0.68291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.92963196D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77060 -0.74768 -0.04167 0.02092 -0.00217 Iteration 1 RMS(Cart)= 0.01009763 RMS(Int)= 0.00002376 Iteration 2 RMS(Cart)= 0.00004097 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54511 -0.00001 0.00007 0.00004 0.00011 2.54522 R2 2.75631 0.00002 -0.00025 -0.00001 -0.00025 2.75605 R3 2.05688 0.00009 -0.00021 0.00010 -0.00011 2.05677 R4 2.78467 -0.00004 -0.00009 0.00017 0.00008 2.78474 R5 2.05940 0.00003 -0.00004 0.00008 0.00004 2.05943 R6 2.81079 0.00000 -0.00014 0.00004 -0.00011 2.81067 R7 2.53832 -0.00002 -0.00008 0.00015 0.00007 2.53839 R8 2.78467 -0.00004 -0.00009 0.00017 0.00008 2.78474 R9 2.53832 -0.00002 -0.00008 0.00015 0.00007 2.53839 R10 2.54511 -0.00001 0.00007 0.00004 0.00011 2.54522 R11 2.05940 0.00003 -0.00004 0.00008 0.00004 2.05943 R12 2.05688 0.00009 -0.00021 0.00010 -0.00011 2.05677 R13 2.04061 -0.00016 0.00037 -0.00014 0.00023 2.04084 R14 2.04123 -0.00017 0.00027 -0.00014 0.00013 2.04136 R15 2.04061 -0.00016 0.00037 -0.00014 0.00023 2.04084 R16 2.04123 -0.00017 0.00027 -0.00014 0.00013 2.04136 A1 2.10598 0.00000 0.00000 0.00003 0.00002 2.10600 A2 2.12947 0.00003 -0.00037 0.00010 -0.00027 2.12920 A3 2.04773 -0.00003 0.00037 -0.00013 0.00025 2.04798 A4 2.12991 -0.00001 0.00021 0.00020 0.00039 2.13030 A5 2.12170 0.00004 -0.00046 -0.00007 -0.00052 2.12118 A6 2.03153 -0.00003 0.00026 -0.00012 0.00014 2.03167 A7 2.04185 0.00001 0.00027 0.00021 0.00046 2.04230 A8 2.09899 0.00002 -0.00037 -0.00011 -0.00046 2.09853 A9 2.14226 -0.00003 0.00011 -0.00009 0.00003 2.14229 A10 2.04185 0.00001 0.00027 0.00021 0.00046 2.04230 A11 2.14226 -0.00003 0.00011 -0.00009 0.00003 2.14229 A12 2.09899 0.00002 -0.00037 -0.00011 -0.00046 2.09853 A13 2.12991 -0.00001 0.00021 0.00020 0.00039 2.13030 A14 2.03153 -0.00003 0.00026 -0.00012 0.00014 2.03167 A15 2.12170 0.00004 -0.00046 -0.00007 -0.00052 2.12118 A16 2.10598 0.00000 0.00000 0.00003 0.00002 2.10600 A17 2.04773 -0.00003 0.00037 -0.00013 0.00025 2.04798 A18 2.12947 0.00003 -0.00037 0.00010 -0.00027 2.12920 A19 2.15340 0.00000 -0.00003 0.00021 0.00018 2.15358 A20 2.15904 -0.00005 0.00025 0.00006 0.00031 2.15935 A21 1.97074 0.00005 -0.00022 -0.00027 -0.00049 1.97025 A22 2.15340 0.00000 -0.00003 0.00021 0.00018 2.15358 A23 2.15904 -0.00005 0.00025 0.00006 0.00031 2.15935 A24 1.97074 0.00005 -0.00022 -0.00027 -0.00049 1.97025 D1 -0.00764 -0.00001 0.00093 0.00028 0.00121 -0.00643 D2 -3.13874 -0.00001 0.00064 -0.00023 0.00041 -3.13834 D3 3.13332 -0.00001 0.00110 0.00043 0.00154 3.13486 D4 0.00222 -0.00001 0.00081 -0.00008 0.00074 0.00296 D5 -0.04981 0.00002 0.00135 0.00202 0.00337 -0.04643 D6 3.09239 0.00002 0.00119 0.00188 0.00306 3.09545 D7 3.09239 0.00002 0.00119 0.00187 0.00306 3.09545 D8 -0.04861 0.00002 0.00102 0.00173 0.00275 -0.04586 D9 0.11467 -0.00001 -0.00516 -0.00455 -0.00972 0.10495 D10 -3.01356 -0.00001 -0.00597 -0.00529 -0.01127 -3.02483 D11 -3.03690 -0.00001 -0.00489 -0.00407 -0.00896 -3.04586 D12 0.11805 -0.00001 -0.00570 -0.00481 -0.01051 0.10755 D13 -0.16234 0.00002 0.00702 0.00647 0.01350 -0.14885 D14 2.96553 0.00002 0.00785 0.00723 0.01508 2.98061 D15 2.96553 0.00002 0.00785 0.00723 0.01508 2.98061 D16 -0.18978 0.00002 0.00867 0.00799 0.01666 -0.17312 D17 -0.01607 0.00002 -0.00009 0.00081 0.00072 -0.01535 D18 3.12083 0.00003 0.00011 0.00147 0.00158 3.12241 D19 3.13967 0.00002 -0.00094 0.00002 -0.00092 3.13876 D20 -0.00661 0.00003 -0.00074 0.00068 -0.00006 -0.00667 D21 0.11467 -0.00001 -0.00516 -0.00455 -0.00972 0.10495 D22 -3.03690 -0.00001 -0.00489 -0.00407 -0.00896 -3.04586 D23 -3.01356 -0.00001 -0.00597 -0.00529 -0.01127 -3.02483 D24 0.11805 -0.00001 -0.00570 -0.00481 -0.01051 0.10755 D25 3.13967 0.00002 -0.00094 0.00002 -0.00091 3.13876 D26 -0.00661 0.00003 -0.00074 0.00068 -0.00006 -0.00667 D27 -0.01607 0.00002 -0.00009 0.00081 0.00072 -0.01535 D28 3.12083 0.00003 0.00011 0.00147 0.00158 3.12240 D29 -0.00764 -0.00001 0.00093 0.00028 0.00121 -0.00643 D30 3.13332 -0.00001 0.00110 0.00043 0.00153 3.13486 D31 -3.13874 -0.00001 0.00064 -0.00023 0.00041 -3.13834 D32 0.00222 -0.00001 0.00081 -0.00008 0.00074 0.00296 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.034556 0.001800 NO RMS Displacement 0.010098 0.001200 NO Predicted change in Energy=-1.080316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853443 -0.726942 -0.057591 2 6 0 0.695221 -1.413848 -0.085030 3 6 0 -0.613973 -0.743642 0.006621 4 6 0 -0.613974 0.743642 -0.006620 5 6 0 0.695220 1.413848 0.085031 6 6 0 1.853443 0.726943 0.057591 7 1 0 -1.751917 -2.549163 0.118882 8 1 0 2.819999 -1.223512 -0.119166 9 1 0 0.678752 -2.500388 -0.167690 10 6 0 -1.739549 -1.469297 0.110759 11 6 0 -1.739550 1.469296 -0.110759 12 1 0 0.678750 2.500389 0.167691 13 1 0 2.819998 1.223513 0.119166 14 1 0 -1.751919 2.549162 -0.118882 15 1 0 -2.725698 -1.037177 0.198508 16 1 0 -2.725698 1.037176 -0.198507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346874 0.000000 3 C 2.468308 1.473623 0.000000 4 C 2.872867 2.524857 1.487343 0.000000 5 C 2.438197 2.832805 2.524857 1.473623 0.000000 6 C 1.458441 2.438197 2.872867 2.468308 1.346874 7 H 4.043545 2.705366 2.137153 3.486148 4.657798 8 H 1.088395 2.133559 3.469620 3.959107 3.392941 9 H 2.130055 1.089805 2.188076 3.495828 3.922421 10 C 3.672741 2.443259 1.343257 2.485517 3.773763 11 C 4.211400 3.773763 2.485517 1.343257 2.443259 12 H 3.441848 3.922421 3.495828 2.188076 1.089805 13 H 2.183976 3.392941 3.959107 3.469620 2.133559 14 H 4.871884 4.657798 3.486148 2.137153 2.705366 15 H 4.596778 3.453254 2.140646 2.769977 4.209879 16 H 4.909227 4.209879 2.769977 2.140646 3.453254 6 7 8 9 10 6 C 0.000000 7 H 4.871884 0.000000 8 H 2.183976 4.766176 0.000000 9 H 3.441848 2.447989 2.493533 0.000000 10 C 4.211400 1.079967 4.571953 2.643645 0.000000 11 C 3.672741 4.025034 5.295354 4.648636 2.946930 12 H 2.130055 5.604328 4.305191 5.012010 4.648636 13 H 1.088395 5.927520 2.458604 4.305191 5.295354 14 H 4.043545 5.103866 5.927520 5.604328 4.025034 15 H 4.909227 1.800192 5.557913 3.723622 1.080239 16 H 4.596778 3.729720 5.989304 4.909744 2.711188 11 12 13 14 15 11 C 0.000000 12 H 2.643645 0.000000 13 H 4.571953 2.493534 0.000000 14 H 1.079967 2.447990 4.766176 0.000000 15 H 2.711188 4.909744 5.989304 3.729720 0.000000 16 H 1.080239 3.723622 5.557913 1.800192 2.112004 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 -1.846587 0.726971 -0.057236 2 6 0 -0.688364 1.413889 -0.084341 3 6 0 0.620830 0.743639 0.006984 4 6 0 0.620830 -0.743639 -0.006984 5 6 0 -0.688364 -1.413889 0.084341 6 6 0 -1.846587 -0.726971 0.057236 7 1 0 1.758774 2.549104 0.120125 8 1 0 -2.813142 1.223571 -0.118569 9 1 0 -0.671894 2.500470 -0.166471 10 6 0 1.746406 1.469242 0.111476 11 6 0 1.746406 -1.469242 -0.111476 12 1 0 -0.671894 -2.500470 0.166471 13 1 0 -2.813142 -1.223571 0.118569 14 1 0 1.758774 -2.549104 -0.120126 15 1 0 2.732554 1.037079 0.199014 16 1 0 2.732554 -1.037079 -0.199014 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2114198 2.3559852 1.3644352 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 186.6759379341 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 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) = 0.872979103751E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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 -0.000203574 -0.000056146 -0.000024692 2 6 0.000045402 0.000112092 0.000003405 3 6 0.000060179 -0.000109666 -0.000055885 4 6 0.000060200 0.000109656 0.000055867 5 6 0.000045384 -0.000112054 -0.000003394 6 6 -0.000203532 0.000056142 0.000024686 7 1 0.000057809 0.000220758 0.000044469 8 1 0.000138209 -0.000017732 0.000054002 9 1 -0.000067261 -0.000028053 -0.000021841 10 6 -0.000244895 -0.000203423 -0.000010701 11 6 -0.000244889 0.000203424 0.000010687 12 1 -0.000067257 0.000028030 0.000021840 13 1 0.000138186 0.000017730 -0.000053995 14 1 0.000057809 -0.000220756 -0.000044456 15 1 0.000214118 -0.000010958 -0.000053716 16 1 0.000214112 0.000010957 0.000053726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244895 RMS 0.000113850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221065 RMS 0.000067549 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 1 2 3 4 5 6 7 8 DE= -1.68D-06 DEPred=-1.08D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 8.1092D-01 1.2715D-01 Trust test= 1.56D+00 RLast= 4.24D-02 DXMaxT set to 4.82D-01 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00047 0.01506 0.01722 0.01857 0.01907 Eigenvalues --- 0.02035 0.02147 0.02225 0.02404 0.02716 Eigenvalues --- 0.02716 0.03037 0.03841 0.09817 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.18634 0.21998 0.22421 0.24367 0.24999 Eigenvalues --- 0.26202 0.35124 0.35125 0.35161 0.35196 Eigenvalues --- 0.35247 0.35259 0.35261 0.35409 0.36024 Eigenvalues --- 0.37463 0.38884 0.52165 0.54404 0.54475 Eigenvalues --- 0.67876 0.70931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.96330981D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.16076 -2.15569 -1.56862 1.38727 0.17627 Iteration 1 RMS(Cart)= 0.02166467 RMS(Int)= 0.00010880 Iteration 2 RMS(Cart)= 0.00018545 RMS(Int)= 0.00002903 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54522 -0.00007 0.00013 -0.00019 -0.00004 2.54518 R2 2.75605 0.00005 -0.00025 -0.00017 -0.00039 2.75566 R3 2.05677 0.00013 0.00012 0.00001 0.00013 2.05690 R4 2.78474 -0.00011 -0.00001 -0.00008 -0.00010 2.78465 R5 2.05943 0.00003 0.00016 0.00000 0.00016 2.05959 R6 2.81067 0.00004 -0.00022 0.00017 -0.00008 2.81059 R7 2.53839 -0.00003 -0.00006 0.00024 0.00018 2.53857 R8 2.78474 -0.00011 -0.00001 -0.00008 -0.00010 2.78465 R9 2.53839 -0.00003 -0.00006 0.00024 0.00018 2.53857 R10 2.54522 -0.00007 0.00013 -0.00019 -0.00004 2.54518 R11 2.05943 0.00003 0.00016 0.00000 0.00016 2.05959 R12 2.05677 0.00013 0.00012 0.00001 0.00013 2.05690 R13 2.04084 -0.00022 -0.00015 -0.00004 -0.00019 2.04066 R14 2.04136 -0.00020 -0.00032 0.00006 -0.00026 2.04110 R15 2.04084 -0.00022 -0.00015 -0.00004 -0.00019 2.04066 R16 2.04136 -0.00020 -0.00032 0.00006 -0.00026 2.04110 A1 2.10600 0.00000 0.00004 0.00006 0.00007 2.10607 A2 2.12920 0.00005 -0.00011 -0.00008 -0.00017 2.12903 A3 2.04798 -0.00005 0.00007 0.00002 0.00010 2.04808 A4 2.13030 -0.00001 0.00063 0.00014 0.00070 2.13100 A5 2.12118 0.00007 -0.00049 -0.00009 -0.00055 2.12063 A6 2.03167 -0.00006 -0.00013 -0.00004 -0.00013 2.03154 A7 2.04230 0.00001 0.00087 0.00012 0.00086 2.04317 A8 2.09853 0.00001 -0.00073 -0.00017 -0.00084 2.09769 A9 2.14229 -0.00002 -0.00011 0.00006 0.00000 2.14229 A10 2.04230 0.00001 0.00087 0.00012 0.00086 2.04317 A11 2.14229 -0.00002 -0.00011 0.00006 0.00000 2.14229 A12 2.09853 0.00001 -0.00073 -0.00017 -0.00084 2.09769 A13 2.13030 -0.00001 0.00063 0.00014 0.00070 2.13100 A14 2.03167 -0.00006 -0.00013 -0.00004 -0.00013 2.03154 A15 2.12118 0.00007 -0.00049 -0.00009 -0.00055 2.12063 A16 2.10600 0.00000 0.00004 0.00006 0.00007 2.10607 A17 2.04798 -0.00005 0.00007 0.00002 0.00010 2.04808 A18 2.12920 0.00005 -0.00011 -0.00008 -0.00017 2.12903 A19 2.15358 -0.00002 0.00050 -0.00039 0.00011 2.15368 A20 2.15935 -0.00007 0.00031 -0.00029 0.00002 2.15937 A21 1.97025 0.00009 -0.00080 0.00067 -0.00013 1.97013 A22 2.15358 -0.00002 0.00050 -0.00039 0.00011 2.15368 A23 2.15935 -0.00007 0.00031 -0.00029 0.00002 2.15937 A24 1.97025 0.00009 -0.00080 0.00067 -0.00013 1.97013 D1 -0.00643 -0.00001 0.00175 -0.00004 0.00171 -0.00472 D2 -3.13834 -0.00002 0.00000 -0.00026 -0.00026 -3.13860 D3 3.13486 -0.00002 0.00229 -0.00043 0.00186 3.13672 D4 0.00296 -0.00002 0.00054 -0.00066 -0.00012 0.00284 D5 -0.04643 0.00002 0.00673 0.00189 0.00862 -0.03781 D6 3.09545 0.00003 0.00622 0.00227 0.00849 3.10393 D7 3.09545 0.00003 0.00622 0.00227 0.00849 3.10393 D8 -0.04586 0.00003 0.00571 0.00265 0.00835 -0.03751 D9 0.10495 -0.00001 -0.01752 -0.00343 -0.02096 0.08399 D10 -3.02483 -0.00001 -0.01993 -0.00366 -0.02359 -3.04841 D11 -3.04586 -0.00001 -0.01586 -0.00322 -0.01908 -3.06494 D12 0.10755 0.00000 -0.01826 -0.00344 -0.02171 0.08584 D13 -0.14885 0.00002 0.02453 0.00500 0.02953 -0.11932 D14 2.98061 0.00002 0.02699 0.00523 0.03222 3.01283 D15 2.98061 0.00002 0.02700 0.00523 0.03222 3.01283 D16 -0.17312 0.00001 0.02946 0.00546 0.03492 -0.13820 D17 -0.01535 0.00004 0.00244 0.00069 0.00313 -0.01222 D18 3.12241 0.00003 0.00358 0.00034 0.00392 3.12632 D19 3.13876 0.00005 -0.00012 0.00046 0.00034 3.13910 D20 -0.00667 0.00003 0.00102 0.00010 0.00113 -0.00554 D21 0.10495 -0.00001 -0.01752 -0.00343 -0.02096 0.08399 D22 -3.04586 -0.00001 -0.01586 -0.00322 -0.01908 -3.06494 D23 -3.02483 -0.00001 -0.01993 -0.00366 -0.02359 -3.04841 D24 0.10755 0.00000 -0.01826 -0.00344 -0.02171 0.08584 D25 3.13876 0.00005 -0.00012 0.00045 0.00034 3.13910 D26 -0.00667 0.00003 0.00102 0.00010 0.00113 -0.00554 D27 -0.01535 0.00004 0.00244 0.00069 0.00313 -0.01222 D28 3.12240 0.00003 0.00358 0.00034 0.00392 3.12632 D29 -0.00643 -0.00001 0.00175 -0.00004 0.00171 -0.00472 D30 3.13486 -0.00002 0.00229 -0.00043 0.00186 3.13671 D31 -3.13834 -0.00002 0.00000 -0.00026 -0.00026 -3.13860 D32 0.00296 -0.00002 0.00054 -0.00065 -0.00012 0.00284 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.075841 0.001800 NO RMS Displacement 0.021664 0.001200 NO Predicted change in Energy=-7.511209D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854500 -0.727624 -0.046613 2 6 0 0.696243 -1.414619 -0.068678 3 6 0 -0.613626 -0.743633 0.005027 4 6 0 -0.613626 0.743633 -0.005026 5 6 0 0.696242 1.414620 0.068678 6 6 0 1.854500 0.727625 0.046613 7 1 0 -1.753241 -2.549481 0.093853 8 1 0 2.821152 -1.225450 -0.096672 9 1 0 0.680434 -2.502356 -0.135270 10 6 0 -1.740813 -1.469699 0.087950 11 6 0 -1.740814 1.469698 -0.087950 12 1 0 0.680433 2.502357 0.135271 13 1 0 2.821152 1.225451 0.096672 14 1 0 -1.753243 2.549480 -0.093853 15 1 0 -2.728371 -1.037966 0.158375 16 1 0 -2.728372 1.037964 -0.158374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346851 0.000000 3 C 2.468718 1.473571 0.000000 4 C 2.873669 2.525443 1.487300 0.000000 5 C 2.438044 2.832571 2.525443 1.473571 0.000000 6 C 1.458232 2.438044 2.873669 2.468718 1.346851 7 H 4.044093 2.704496 2.137217 3.486129 4.659903 8 H 1.088463 2.133496 3.469898 3.960226 3.393015 9 H 2.129781 1.089888 2.188008 3.496856 3.922314 10 C 3.673563 2.442706 1.343354 2.485565 3.776096 11 C 4.213813 3.776096 2.485565 1.343354 2.442706 12 H 3.441554 3.922314 3.496856 2.188008 1.089888 13 H 2.183907 3.393015 3.960226 3.469898 2.133497 14 H 4.874161 4.659903 3.486129 2.137217 2.704497 15 H 4.597939 3.452739 2.140630 2.770007 4.213217 16 H 4.912485 4.213217 2.770007 2.140630 3.452739 6 7 8 9 10 6 C 0.000000 7 H 4.874161 0.000000 8 H 2.183907 4.765966 0.000000 9 H 3.441554 2.444892 2.492921 0.000000 10 C 4.213813 1.079869 4.572228 2.641713 0.000000 11 C 3.673562 4.023307 5.298626 4.652085 2.944655 12 H 2.129781 5.607633 4.304999 5.012020 4.652085 13 H 1.088463 5.930868 2.458516 4.304999 5.298626 14 H 4.044093 5.102414 5.930868 5.607633 4.023307 15 H 4.912485 1.799922 5.558544 3.721642 1.080104 16 H 4.597939 3.726159 5.993669 4.914709 2.706348 11 12 13 14 15 11 C 0.000000 12 H 2.641713 0.000000 13 H 4.572228 2.492921 0.000000 14 H 1.079869 2.444892 4.765966 0.000000 15 H 2.706348 4.914709 5.993669 3.726159 0.000000 16 H 1.080104 3.721642 5.558544 1.799922 2.099956 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 -1.847436 0.727666 -0.045962 2 6 0 -0.689179 1.414680 -0.067412 3 6 0 0.620690 0.743628 0.005692 4 6 0 0.620690 -0.743628 -0.005692 5 6 0 -0.689179 -1.414680 0.067413 6 6 0 -1.847436 -0.727666 0.045962 7 1 0 1.760306 2.549395 0.096134 8 1 0 -2.814088 1.225537 -0.095576 9 1 0 -0.673370 2.502476 -0.133032 10 6 0 1.747878 1.469619 0.089264 11 6 0 1.747878 -1.469619 -0.089265 12 1 0 -0.673370 -2.502476 0.133033 13 1 0 -2.814088 -1.225537 0.095575 14 1 0 1.760306 -2.549395 -0.096134 15 1 0 2.735435 1.037823 0.159303 16 1 0 2.735436 -1.037823 -0.159303 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2139936 2.3558482 1.3628940 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 186.6731952423 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 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) = 0.872943889565E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 -0.000157868 -0.000105655 -0.000017427 2 6 0.000035236 0.000073991 -0.000006979 3 6 0.000067932 -0.000135988 -0.000060726 4 6 0.000067946 0.000135974 0.000060721 5 6 0.000035219 -0.000073956 0.000006980 6 6 -0.000157823 0.000105647 0.000017436 7 1 0.000064211 0.000171768 0.000038501 8 1 0.000120257 -0.000002869 0.000057070 9 1 -0.000078312 -0.000014954 -0.000024119 10 6 -0.000186406 -0.000205140 -0.000003378 11 6 -0.000186414 0.000205144 0.000003433 12 1 -0.000078308 0.000014938 0.000024103 13 1 0.000120239 0.000002869 -0.000057074 14 1 0.000064212 -0.000171767 -0.000038521 15 1 0.000134940 0.000022896 -0.000036827 16 1 0.000134939 -0.000022897 0.000036805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205144 RMS 0.000097177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172283 RMS 0.000056591 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 1 2 3 4 5 6 7 8 9 DE= -3.52D-06 DEPred=-7.51D-07 R= 4.69D+00 TightC=F SS= 1.41D+00 RLast= 9.05D-02 DXNew= 8.1092D-01 2.7148D-01 Trust test= 4.69D+00 RLast= 9.05D-02 DXMaxT set to 4.82D-01 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00026 0.01506 0.01747 0.01856 0.01911 Eigenvalues --- 0.02034 0.02139 0.02246 0.02404 0.02716 Eigenvalues --- 0.02716 0.02877 0.03866 0.09767 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.19228 0.21999 0.22446 0.24396 0.24999 Eigenvalues --- 0.26161 0.34681 0.35125 0.35146 0.35196 Eigenvalues --- 0.35221 0.35252 0.35259 0.35409 0.35707 Eigenvalues --- 0.37304 0.37847 0.52170 0.53988 0.54475 Eigenvalues --- 0.61042 0.70004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.09768422D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.73859 -2.54815 0.44819 0.50695 -0.14558 Iteration 1 RMS(Cart)= 0.02905736 RMS(Int)= 0.00019749 Iteration 2 RMS(Cart)= 0.00033186 RMS(Int)= 0.00005682 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54518 -0.00003 -0.00020 0.00016 -0.00002 2.54516 R2 2.75566 0.00010 -0.00040 0.00031 -0.00002 2.75563 R3 2.05690 0.00011 0.00038 -0.00002 0.00037 2.05726 R4 2.78465 -0.00010 -0.00020 -0.00001 -0.00023 2.78442 R5 2.05959 0.00002 0.00026 -0.00003 0.00023 2.05982 R6 2.81059 0.00009 0.00001 0.00025 0.00020 2.81079 R7 2.53857 -0.00001 0.00030 0.00000 0.00031 2.53888 R8 2.78465 -0.00010 -0.00020 -0.00001 -0.00023 2.78442 R9 2.53857 -0.00001 0.00030 0.00000 0.00031 2.53888 R10 2.54518 -0.00003 -0.00020 0.00016 -0.00002 2.54516 R11 2.05959 0.00002 0.00026 -0.00003 0.00023 2.05982 R12 2.05690 0.00011 0.00038 -0.00002 0.00036 2.05726 R13 2.04066 -0.00017 -0.00063 0.00010 -0.00054 2.04012 R14 2.04110 -0.00012 -0.00064 0.00029 -0.00035 2.04075 R15 2.04066 -0.00017 -0.00063 0.00010 -0.00054 2.04012 R16 2.04110 -0.00012 -0.00064 0.00029 -0.00035 2.04075 A1 2.10607 0.00000 0.00011 0.00000 0.00006 2.10613 A2 2.12903 0.00006 0.00005 0.00011 0.00019 2.12922 A3 2.04808 -0.00006 -0.00017 -0.00011 -0.00025 2.04783 A4 2.13100 -0.00001 0.00081 0.00002 0.00069 2.13169 A5 2.12063 0.00009 -0.00037 0.00021 -0.00009 2.12053 A6 2.03154 -0.00007 -0.00043 -0.00022 -0.00059 2.03095 A7 2.04317 0.00001 0.00102 0.00010 0.00089 2.04406 A8 2.09769 -0.00001 -0.00094 -0.00016 -0.00098 2.09670 A9 2.14229 0.00000 -0.00005 0.00005 0.00012 2.14241 A10 2.04317 0.00001 0.00102 0.00010 0.00089 2.04406 A11 2.14229 0.00000 -0.00005 0.00005 0.00012 2.14241 A12 2.09769 -0.00001 -0.00094 -0.00016 -0.00098 2.09670 A13 2.13100 -0.00001 0.00081 0.00002 0.00069 2.13169 A14 2.03154 -0.00007 -0.00043 -0.00022 -0.00059 2.03095 A15 2.12063 0.00009 -0.00037 0.00021 -0.00009 2.12053 A16 2.10607 0.00000 0.00011 0.00000 0.00006 2.10613 A17 2.04808 -0.00006 -0.00017 -0.00011 -0.00025 2.04783 A18 2.12903 0.00006 0.00005 0.00011 0.00019 2.12922 A19 2.15368 -0.00003 0.00004 -0.00021 -0.00017 2.15351 A20 2.15937 -0.00006 -0.00031 -0.00011 -0.00041 2.15896 A21 1.97013 0.00009 0.00026 0.00032 0.00059 1.97071 A22 2.15368 -0.00003 0.00004 -0.00021 -0.00017 2.15351 A23 2.15937 -0.00006 -0.00031 -0.00011 -0.00041 2.15896 A24 1.97013 0.00009 0.00026 0.00032 0.00059 1.97071 D1 -0.00472 -0.00001 0.00165 -0.00037 0.00127 -0.00344 D2 -3.13860 -0.00002 -0.00098 -0.00030 -0.00128 -3.13988 D3 3.13672 -0.00002 0.00152 -0.00034 0.00118 3.13789 D4 0.00284 -0.00002 -0.00111 -0.00027 -0.00138 0.00146 D5 -0.03781 0.00003 0.01164 0.00137 0.01302 -0.02479 D6 3.10393 0.00003 0.01177 0.00134 0.01311 3.11704 D7 3.10393 0.00003 0.01177 0.00134 0.01311 3.11704 D8 -0.03751 0.00003 0.01189 0.00131 0.01320 -0.02430 D9 0.08399 -0.00001 -0.02641 -0.00150 -0.02791 0.05608 D10 -3.04841 0.00000 -0.02949 -0.00139 -0.03089 -3.07931 D11 -3.06494 0.00000 -0.02391 -0.00157 -0.02548 -3.09042 D12 0.08584 0.00000 -0.02699 -0.00146 -0.02846 0.05738 D13 -0.11932 0.00002 0.03746 0.00236 0.03981 -0.07950 D14 3.01283 0.00001 0.04063 0.00224 0.04287 3.05570 D15 3.01283 0.00001 0.04062 0.00225 0.04287 3.05570 D16 -0.13820 0.00000 0.04379 0.00213 0.04592 -0.09228 D17 -0.01222 0.00003 0.00480 -0.00019 0.00461 -0.00761 D18 3.12632 0.00002 0.00556 0.00015 0.00571 3.13203 D19 3.13910 0.00004 0.00153 -0.00008 0.00145 3.14055 D20 -0.00554 0.00003 0.00229 0.00026 0.00255 -0.00299 D21 0.08399 -0.00001 -0.02641 -0.00150 -0.02791 0.05608 D22 -3.06494 0.00000 -0.02391 -0.00157 -0.02548 -3.09042 D23 -3.04841 0.00000 -0.02949 -0.00139 -0.03089 -3.07930 D24 0.08584 0.00000 -0.02699 -0.00146 -0.02846 0.05738 D25 3.13910 0.00004 0.00153 -0.00007 0.00146 3.14055 D26 -0.00554 0.00003 0.00229 0.00026 0.00255 -0.00299 D27 -0.01222 0.00003 0.00480 -0.00019 0.00461 -0.00761 D28 3.12632 0.00002 0.00556 0.00015 0.00571 3.13203 D29 -0.00472 -0.00001 0.00164 -0.00037 0.00127 -0.00344 D30 3.13671 -0.00002 0.00152 -0.00034 0.00118 3.13789 D31 -3.13860 -0.00002 -0.00098 -0.00030 -0.00128 -3.13988 D32 0.00284 -0.00002 -0.00111 -0.00027 -0.00138 0.00146 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.102473 0.001800 NO RMS Displacement 0.029055 0.001200 NO Predicted change in Energy=-1.349407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855466 -0.728423 -0.031632 2 6 0 0.697140 -1.415463 -0.047093 3 6 0 -0.613323 -0.743700 0.002643 4 6 0 -0.613323 0.743699 -0.002641 5 6 0 0.697140 1.415464 0.047094 6 6 0 1.855465 0.728424 0.031632 7 1 0 -1.754074 -2.549851 0.060789 8 1 0 2.822513 -1.227296 -0.065060 9 1 0 0.681463 -2.504411 -0.092594 10 6 0 -1.742056 -1.470339 0.057339 11 6 0 -1.742057 1.470338 -0.057338 12 1 0 0.681462 2.504411 0.092595 13 1 0 2.822513 1.227298 0.065059 14 1 0 -1.754076 2.549850 -0.060789 15 1 0 -2.730852 -1.038693 0.104149 16 1 0 -2.730852 1.038692 -0.104148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346841 0.000000 3 C 2.469074 1.473450 0.000000 4 C 2.874526 2.526119 1.487409 0.000000 5 C 2.438066 2.832494 2.526119 1.473450 0.000000 6 C 1.458219 2.438066 2.874526 2.469074 1.346841 7 H 4.044122 2.703133 2.137026 3.486088 4.661798 8 H 1.088657 2.133762 3.470363 3.961526 3.393224 9 H 2.129820 1.090010 2.187611 3.497825 3.922394 10 C 3.674305 2.442047 1.343516 2.485880 3.778576 11 C 4.216322 3.778576 2.485880 1.343516 2.442048 12 H 3.441647 3.922394 3.497825 2.187611 1.090010 13 H 2.183889 3.393224 3.961526 3.470363 2.133762 14 H 4.876137 4.661798 3.486088 2.137026 2.703133 15 H 4.598806 3.451950 2.140387 2.769884 4.216310 16 H 4.915513 4.216310 2.769884 2.140387 3.451950 6 7 8 9 10 6 C 0.000000 7 H 4.876137 0.000000 8 H 2.183889 4.765516 0.000000 9 H 3.441647 2.440785 2.493166 0.000000 10 C 4.216322 1.079585 4.572673 2.639172 0.000000 11 C 3.674305 4.021942 5.302130 4.655461 2.942911 12 H 2.129820 5.610563 4.305183 5.012245 4.655461 13 H 1.088657 5.933972 2.458040 4.305183 5.302130 14 H 4.044122 5.101151 5.933972 5.610563 4.021942 15 H 4.915513 1.799881 5.559143 3.718996 1.079920 16 H 4.598806 3.722760 5.998008 4.919106 2.701672 11 12 13 14 15 11 C 0.000000 12 H 2.639172 0.000000 13 H 4.572673 2.493166 0.000000 14 H 1.079585 2.440785 4.765516 0.000000 15 H 2.701672 4.919106 5.998008 3.722760 0.000000 16 H 1.079920 3.718996 5.559143 1.799881 2.087802 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 -1.848237 0.728469 -0.030556 2 6 0 -0.689911 1.415532 -0.045002 3 6 0 0.620552 0.743695 0.003741 4 6 0 0.620552 -0.743695 -0.003740 5 6 0 -0.689911 -1.415532 0.045002 6 6 0 -1.848237 -0.728469 0.030556 7 1 0 1.761304 2.549758 0.064556 8 1 0 -2.815284 1.227392 -0.063247 9 1 0 -0.674233 2.504545 -0.088894 10 6 0 1.749285 1.470252 0.059511 11 6 0 1.749285 -1.470252 -0.059511 12 1 0 -0.674234 -2.504545 0.088894 13 1 0 -2.815284 -1.227392 0.063245 14 1 0 1.761304 -2.549758 -0.064558 15 1 0 2.738081 1.038538 0.105682 16 1 0 2.738081 -1.038538 -0.105684 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2159304 2.3558816 1.3613117 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 186.6686925045 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 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) = 0.872914191861E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 -0.000091059 -0.000069020 -0.000008853 2 6 0.000089755 0.000036882 -0.000000039 3 6 -0.000003107 -0.000053527 -0.000022093 4 6 -0.000003096 0.000053530 0.000022050 5 6 0.000089747 -0.000036880 0.000000067 6 6 -0.000091053 0.000069025 0.000008828 7 1 0.000026197 0.000035226 0.000014040 8 1 0.000019552 0.000019590 0.000027257 9 1 -0.000030563 0.000014767 -0.000009313 10 6 -0.000024077 -0.000035172 -0.000014842 11 6 -0.000024060 0.000035168 0.000014705 12 1 -0.000030563 -0.000014772 0.000009330 13 1 0.000019545 -0.000019590 -0.000027236 14 1 0.000026196 -0.000035228 -0.000013970 15 1 0.000013295 0.000029201 -0.000001869 16 1 0.000013292 -0.000029200 0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091059 RMS 0.000037555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075636 RMS 0.000022120 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 1 2 3 4 5 6 7 8 9 10 DE= -2.97D-06 DEPred=-1.35D-06 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.1092D-01 3.6234D-01 Trust test= 2.20D+00 RLast= 1.21D-01 DXMaxT set to 4.82D-01 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00017 0.01505 0.01730 0.01855 0.01885 Eigenvalues --- 0.02034 0.02094 0.02191 0.02404 0.02708 Eigenvalues --- 0.02716 0.02716 0.03830 0.09496 0.15865 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.17671 0.21999 0.22452 0.24424 0.25000 Eigenvalues --- 0.26327 0.33904 0.35125 0.35153 0.35196 Eigenvalues --- 0.35258 0.35259 0.35271 0.35409 0.35664 Eigenvalues --- 0.37046 0.37835 0.48069 0.52176 0.54475 Eigenvalues --- 0.57463 0.70359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.08495752D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26228 0.14929 -0.84586 0.58964 -0.15535 Iteration 1 RMS(Cart)= 0.01371863 RMS(Int)= 0.00005846 Iteration 2 RMS(Cart)= 0.00007384 RMS(Int)= 0.00004075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54516 -0.00008 -0.00005 -0.00010 -0.00013 2.54503 R2 2.75563 0.00002 -0.00011 0.00004 -0.00003 2.75561 R3 2.05726 0.00001 0.00015 -0.00008 0.00008 2.05734 R4 2.78442 -0.00002 -0.00015 0.00008 -0.00009 2.78433 R5 2.05982 -0.00001 0.00010 -0.00006 0.00004 2.05986 R6 2.81079 0.00000 0.00004 0.00000 0.00000 2.81079 R7 2.53888 -0.00003 0.00011 -0.00001 0.00010 2.53898 R8 2.78442 -0.00002 -0.00015 0.00008 -0.00009 2.78433 R9 2.53888 -0.00003 0.00011 -0.00001 0.00010 2.53898 R10 2.54516 -0.00008 -0.00005 -0.00010 -0.00013 2.54503 R11 2.05982 -0.00001 0.00010 -0.00006 0.00004 2.05986 R12 2.05726 0.00001 0.00015 -0.00008 0.00008 2.05734 R13 2.04012 -0.00004 -0.00024 0.00007 -0.00017 2.03995 R14 2.04075 0.00000 -0.00020 0.00017 -0.00003 2.04073 R15 2.04012 -0.00004 -0.00024 0.00007 -0.00017 2.03995 R16 2.04075 0.00000 -0.00020 0.00017 -0.00003 2.04073 A1 2.10613 0.00001 0.00004 0.00003 0.00003 2.10616 A2 2.12922 0.00002 0.00002 0.00011 0.00015 2.12937 A3 2.04783 -0.00003 -0.00006 -0.00015 -0.00018 2.04765 A4 2.13169 -0.00001 0.00034 -0.00002 0.00022 2.13191 A5 2.12053 0.00004 -0.00012 0.00012 0.00005 2.12058 A6 2.03095 -0.00003 -0.00022 -0.00010 -0.00027 2.03068 A7 2.04406 0.00000 0.00044 0.00002 0.00029 2.04435 A8 2.09670 0.00003 -0.00048 0.00012 -0.00028 2.09643 A9 2.14241 -0.00003 0.00004 -0.00013 -0.00001 2.14240 A10 2.04406 0.00000 0.00044 0.00002 0.00029 2.04435 A11 2.14241 -0.00003 0.00004 -0.00013 -0.00001 2.14240 A12 2.09670 0.00003 -0.00048 0.00012 -0.00028 2.09643 A13 2.13169 -0.00001 0.00034 -0.00002 0.00022 2.13191 A14 2.03095 -0.00003 -0.00022 -0.00010 -0.00027 2.03068 A15 2.12053 0.00004 -0.00012 0.00012 0.00005 2.12058 A16 2.10613 0.00001 0.00004 0.00003 0.00003 2.10616 A17 2.04783 -0.00003 -0.00006 -0.00015 -0.00018 2.04765 A18 2.12922 0.00002 0.00002 0.00011 0.00015 2.12937 A19 2.15351 -0.00001 -0.00009 -0.00001 -0.00010 2.15342 A20 2.15896 -0.00003 -0.00018 -0.00004 -0.00023 2.15873 A21 1.97071 0.00004 0.00027 0.00006 0.00033 1.97104 A22 2.15351 -0.00001 -0.00009 -0.00001 -0.00010 2.15342 A23 2.15896 -0.00003 -0.00018 -0.00004 -0.00023 2.15873 A24 1.97071 0.00004 0.00027 0.00006 0.00033 1.97104 D1 -0.00344 -0.00001 0.00070 -0.00018 0.00052 -0.00292 D2 -3.13988 -0.00001 -0.00050 -0.00014 -0.00064 -3.14052 D3 3.13789 -0.00001 0.00063 -0.00023 0.00041 3.13830 D4 0.00146 -0.00001 -0.00057 -0.00019 -0.00075 0.00070 D5 -0.02479 0.00001 0.00577 0.00053 0.00631 -0.01848 D6 3.11704 0.00001 0.00584 0.00058 0.00642 3.12346 D7 3.11704 0.00001 0.00584 0.00058 0.00642 3.12346 D8 -0.02430 0.00002 0.00590 0.00063 0.00653 -0.01777 D9 0.05608 0.00000 -0.01277 -0.00049 -0.01326 0.04282 D10 -3.07931 0.00000 -0.01411 -0.00042 -0.01453 -3.09384 D11 -3.09042 0.00000 -0.01163 -0.00053 -0.01216 -3.10258 D12 0.05738 0.00000 -0.01297 -0.00046 -0.01343 0.04395 D13 -0.07950 0.00001 0.01816 0.00080 0.01895 -0.06055 D14 3.05570 0.00000 0.01953 0.00073 0.02026 3.07596 D15 3.05570 0.00000 0.01953 0.00073 0.02026 3.07596 D16 -0.09228 0.00000 0.02091 0.00066 0.02157 -0.07071 D17 -0.00761 0.00001 0.00217 -0.00008 0.00208 -0.00553 D18 3.13203 0.00000 0.00243 -0.00007 0.00236 3.13439 D19 3.14055 0.00002 0.00074 -0.00001 0.00073 3.14128 D20 -0.00299 0.00000 0.00101 0.00001 0.00101 -0.00198 D21 0.05608 0.00000 -0.01277 -0.00049 -0.01326 0.04282 D22 -3.09042 0.00000 -0.01163 -0.00053 -0.01216 -3.10258 D23 -3.07930 0.00000 -0.01411 -0.00042 -0.01453 -3.09384 D24 0.05738 0.00000 -0.01297 -0.00046 -0.01343 0.04395 D25 3.14055 0.00002 0.00074 -0.00001 0.00073 3.14128 D26 -0.00299 0.00000 0.00101 0.00001 0.00101 -0.00198 D27 -0.00761 0.00001 0.00217 -0.00008 0.00208 -0.00553 D28 3.13203 0.00000 0.00243 -0.00006 0.00236 3.13439 D29 -0.00344 -0.00001 0.00070 -0.00018 0.00052 -0.00292 D30 3.13789 -0.00001 0.00063 -0.00023 0.00041 3.13830 D31 -3.13988 -0.00001 -0.00050 -0.00014 -0.00064 -3.14052 D32 0.00146 -0.00001 -0.00057 -0.00018 -0.00075 0.00070 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.048027 0.001800 NO RMS Displacement 0.013718 0.001200 NO Predicted change in Energy=-4.457451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855753 -0.728689 -0.024521 2 6 0 0.697471 -1.415727 -0.036929 3 6 0 -0.613188 -0.743703 0.001452 4 6 0 -0.613188 0.743703 -0.001453 5 6 0 0.697470 1.415727 0.036930 6 6 0 1.855752 0.728690 0.024521 7 1 0 -1.754365 -2.549895 0.045065 8 1 0 2.822962 -1.227811 -0.049917 9 1 0 0.681767 -2.505065 -0.072440 10 6 0 -1.742471 -1.470469 0.042814 11 6 0 -1.742472 1.470468 -0.042814 12 1 0 0.681765 2.505066 0.072441 13 1 0 2.822961 1.227813 0.049917 14 1 0 -1.754367 2.549894 -0.045064 15 1 0 -2.731649 -1.038691 0.078735 16 1 0 -2.731650 1.038689 -0.078734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346771 0.000000 3 C 2.469123 1.473403 0.000000 4 C 2.874742 2.526306 1.487408 0.000000 5 C 2.438015 2.832417 2.526306 1.473403 0.000000 6 C 1.458205 2.438015 2.874742 2.469123 1.346771 7 H 4.044080 2.702695 2.136941 3.486005 4.662373 8 H 1.088697 2.133822 3.470465 3.961861 3.393163 9 H 2.129801 1.090030 2.187411 3.498062 3.922349 10 C 3.674505 2.441858 1.343570 2.485919 3.779349 11 C 4.217090 3.779349 2.485919 1.343570 2.441858 12 H 3.441631 3.922349 3.498062 2.187411 1.090030 13 H 2.183789 3.393163 3.961861 3.470465 2.133822 14 H 4.876730 4.662373 3.486005 2.136941 2.702695 15 H 4.599024 3.451724 2.140296 2.769699 4.217200 16 H 4.916384 4.217200 2.769699 2.140296 3.451724 6 7 8 9 10 6 C 0.000000 7 H 4.876730 0.000000 8 H 2.183789 4.765381 0.000000 9 H 3.441631 2.439376 2.493312 0.000000 10 C 4.217090 1.079494 4.572818 2.638295 0.000000 11 C 3.674505 4.021341 5.303202 4.656466 2.942183 12 H 2.129801 5.611427 4.305121 5.012226 4.656466 13 H 1.088697 5.934898 2.457653 4.305121 5.303202 14 H 4.044080 5.100585 5.934898 5.611427 4.021341 15 H 4.916384 1.799987 5.559319 3.718133 1.079905 16 H 4.599024 3.721337 5.999297 4.920330 2.699838 11 12 13 14 15 11 C 0.000000 12 H 2.638295 0.000000 13 H 4.572818 2.493312 0.000000 14 H 1.079494 2.439376 4.765381 0.000000 15 H 2.699838 4.920330 5.999297 3.721337 0.000000 16 H 1.079905 3.718133 5.559319 1.799987 2.083340 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 -1.848464 0.728732 -0.023233 2 6 0 -0.690181 1.415790 -0.034428 3 6 0 0.620477 0.743699 0.002767 4 6 0 0.620477 -0.743699 -0.002767 5 6 0 -0.690181 -1.415790 0.034428 6 6 0 -1.848464 -0.728732 0.023233 7 1 0 1.761655 2.549811 0.049571 8 1 0 -2.815673 1.227898 -0.047747 9 1 0 -0.674477 2.505190 -0.068014 10 6 0 1.749761 1.470391 0.045412 11 6 0 1.749761 -1.470391 -0.045412 12 1 0 -0.674477 -2.505190 0.068014 13 1 0 -2.815673 -1.227898 0.047747 14 1 0 1.761655 -2.549811 -0.049570 15 1 0 2.738938 1.038549 0.080570 16 1 0 2.738938 -1.038549 -0.080569 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2167883 2.3559300 1.3608348 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 186.6694153737 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 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) = 0.872908584881E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 -0.000006727 -0.000031535 -0.000000812 2 6 0.000040843 -0.000017360 0.000002569 3 6 -0.000037115 -0.000038901 0.000001642 4 6 -0.000037117 0.000038896 -0.000001632 5 6 0.000040844 0.000017360 -0.000002594 6 6 -0.000006723 0.000031533 0.000000828 7 1 0.000005338 -0.000006221 -0.000001709 8 1 -0.000002882 0.000012077 0.000007543 9 1 -0.000009155 0.000010174 -0.000003394 10 6 0.000020519 0.000022451 -0.000002814 11 6 0.000020508 -0.000022447 0.000002927 12 1 -0.000009155 -0.000010172 0.000003381 13 1 -0.000002881 -0.000012077 -0.000007549 14 1 0.000005339 0.000006222 0.000001663 15 1 -0.000010818 0.000013831 0.000001601 16 1 -0.000010816 -0.000013830 -0.000001651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040844 RMS 0.000017835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028990 RMS 0.000010662 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 1 2 3 4 5 6 7 8 9 10 11 DE= -5.61D-07 DEPred=-4.46D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.72D-02 DXMaxT set to 4.82D-01 ITU= 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00010 0.01505 0.01617 0.01852 0.01855 Eigenvalues --- 0.02033 0.02034 0.02173 0.02404 0.02646 Eigenvalues --- 0.02716 0.02716 0.03882 0.09089 0.15199 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.16718 0.22000 0.22446 0.24433 0.25000 Eigenvalues --- 0.26213 0.34251 0.35125 0.35143 0.35196 Eigenvalues --- 0.35259 0.35260 0.35302 0.35409 0.35985 Eigenvalues --- 0.37010 0.38378 0.46656 0.52178 0.54475 Eigenvalues --- 0.58633 0.70523 Eigenvalue 1 is 9.60D-05 Eigenvector: D16 D15 D14 D13 D10 1 0.38178 0.35558 0.35557 0.32937 -0.25760 D23 D12 D24 D21 D9 1 -0.25760 -0.23818 -0.23818 -0.23210 -0.23210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.47663299D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71982 -0.67111 -0.26794 0.65364 -0.43441 Iteration 1 RMS(Cart)= 0.01096812 RMS(Int)= 0.00003471 Iteration 2 RMS(Cart)= 0.00004749 RMS(Int)= 0.00002218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 -0.00001 -0.00004 0.00001 -0.00002 2.54501 R2 2.75561 0.00002 -0.00004 0.00006 0.00004 2.75565 R3 2.05734 -0.00001 0.00000 -0.00001 -0.00001 2.05733 R4 2.78433 0.00002 -0.00002 0.00005 0.00002 2.78435 R5 2.05986 -0.00001 0.00002 -0.00002 0.00000 2.05986 R6 2.81079 0.00001 -0.00002 0.00009 0.00005 2.81084 R7 2.53898 -0.00003 0.00008 -0.00007 0.00001 2.53899 R8 2.78433 0.00002 -0.00002 0.00005 0.00002 2.78435 R9 2.53898 -0.00003 0.00008 -0.00007 0.00001 2.53899 R10 2.54503 -0.00001 -0.00004 0.00001 -0.00002 2.54501 R11 2.05986 -0.00001 0.00002 -0.00002 0.00000 2.05986 R12 2.05734 -0.00001 0.00000 -0.00001 -0.00001 2.05733 R13 2.03995 0.00001 -0.00001 0.00000 0.00000 2.03994 R14 2.04073 0.00002 0.00008 0.00000 0.00007 2.04080 R15 2.03995 0.00001 -0.00001 0.00000 0.00000 2.03994 R16 2.04073 0.00002 0.00008 0.00000 0.00007 2.04080 A1 2.10616 0.00001 0.00002 0.00003 0.00003 2.10619 A2 2.12937 0.00001 0.00004 0.00002 0.00007 2.12944 A3 2.04765 -0.00001 -0.00006 -0.00005 -0.00009 2.04755 A4 2.13191 -0.00001 0.00021 -0.00004 0.00012 2.13203 A5 2.12058 0.00001 -0.00008 0.00005 0.00000 2.12058 A6 2.03068 -0.00001 -0.00013 -0.00002 -0.00012 2.03057 A7 2.04435 0.00000 0.00026 0.00001 0.00019 2.04454 A8 2.09643 0.00002 -0.00026 0.00007 -0.00015 2.09628 A9 2.14240 -0.00003 0.00001 -0.00008 -0.00003 2.14237 A10 2.04435 0.00000 0.00026 0.00001 0.00019 2.04454 A11 2.14240 -0.00003 0.00001 -0.00008 -0.00003 2.14237 A12 2.09643 0.00002 -0.00026 0.00007 -0.00015 2.09628 A13 2.13191 -0.00001 0.00021 -0.00004 0.00012 2.13203 A14 2.03068 -0.00001 -0.00013 -0.00002 -0.00012 2.03057 A15 2.12058 0.00001 -0.00008 0.00005 0.00000 2.12058 A16 2.10616 0.00001 0.00002 0.00003 0.00003 2.10619 A17 2.04765 -0.00001 -0.00006 -0.00005 -0.00009 2.04755 A18 2.12937 0.00001 0.00004 0.00002 0.00007 2.12944 A19 2.15342 0.00000 -0.00003 0.00002 -0.00001 2.15341 A20 2.15873 -0.00001 -0.00005 -0.00002 -0.00007 2.15866 A21 1.97104 0.00001 0.00008 0.00000 0.00008 1.97112 A22 2.15342 0.00000 -0.00003 0.00002 -0.00001 2.15341 A23 2.15873 -0.00001 -0.00005 -0.00002 -0.00007 2.15866 A24 1.97104 0.00001 0.00008 0.00000 0.00008 1.97112 D1 -0.00292 0.00000 0.00059 -0.00001 0.00058 -0.00235 D2 -3.14052 0.00000 -0.00029 -0.00012 -0.00040 -3.14092 D3 3.13830 0.00000 0.00061 0.00001 0.00062 3.13891 D4 0.00070 0.00000 -0.00026 -0.00010 -0.00036 0.00034 D5 -0.01848 0.00000 0.00475 0.00004 0.00480 -0.01369 D6 3.12346 0.00000 0.00473 0.00003 0.00476 3.12822 D7 3.12346 0.00000 0.00473 0.00003 0.00476 3.12822 D8 -0.01777 0.00000 0.00471 0.00001 0.00472 -0.01305 D9 0.04282 0.00000 -0.01053 -0.00006 -0.01059 0.03222 D10 -3.09384 0.00000 -0.01169 -0.00008 -0.01177 -3.10561 D11 -3.10258 0.00000 -0.00970 0.00005 -0.00966 -3.11224 D12 0.04395 0.00000 -0.01086 0.00002 -0.01084 0.03311 D13 -0.06055 0.00000 0.01497 0.00009 0.01506 -0.04550 D14 3.07596 0.00000 0.01616 0.00011 0.01627 3.09223 D15 3.07596 0.00000 0.01616 0.00011 0.01627 3.09223 D16 -0.07071 0.00000 0.01735 0.00014 0.01748 -0.05322 D17 -0.00553 0.00000 0.00135 -0.00002 0.00134 -0.00420 D18 3.13439 0.00000 0.00180 -0.00006 0.00174 3.13613 D19 3.14128 0.00000 0.00013 -0.00004 0.00008 3.14137 D20 -0.00198 0.00000 0.00058 -0.00009 0.00049 -0.00149 D21 0.04282 0.00000 -0.01053 -0.00006 -0.01059 0.03222 D22 -3.10258 0.00000 -0.00970 0.00004 -0.00966 -3.11224 D23 -3.09384 0.00000 -0.01169 -0.00008 -0.01177 -3.10561 D24 0.04395 0.00000 -0.01086 0.00002 -0.01084 0.03311 D25 3.14128 0.00000 0.00013 -0.00004 0.00009 3.14137 D26 -0.00198 0.00000 0.00058 -0.00009 0.00049 -0.00149 D27 -0.00553 0.00000 0.00135 -0.00001 0.00134 -0.00420 D28 3.13439 0.00000 0.00181 -0.00007 0.00174 3.13613 D29 -0.00292 0.00000 0.00059 -0.00001 0.00058 -0.00235 D30 3.13830 0.00000 0.00061 0.00001 0.00062 3.13891 D31 -3.14052 0.00000 -0.00029 -0.00012 -0.00040 -3.14092 D32 0.00070 0.00000 -0.00026 -0.00010 -0.00036 0.00034 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.038084 0.001800 NO RMS Displacement 0.010968 0.001200 NO Predicted change in Energy=-1.581962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855979 -0.728869 -0.018847 2 6 0 0.697700 -1.415936 -0.028684 3 6 0 -0.613107 -0.743716 0.000599 4 6 0 -0.613108 0.743716 -0.000598 5 6 0 0.697699 1.415937 0.028685 6 6 0 1.855978 0.728870 0.018848 7 1 0 -1.754645 -2.549930 0.032237 8 1 0 2.823246 -1.228138 -0.038073 9 1 0 0.682017 -2.505509 -0.056127 10 6 0 -1.742724 -1.470505 0.031253 11 6 0 -1.742725 1.470504 -0.031251 12 1 0 0.682016 2.505510 0.056128 13 1 0 2.823246 1.228140 0.038073 14 1 0 -1.754646 2.549929 -0.032238 15 1 0 -2.732188 -1.038660 0.058582 16 1 0 -2.732189 1.038658 -0.058581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.469207 1.473416 0.000000 4 C 2.874931 2.526481 1.487433 0.000000 5 C 2.438044 2.832454 2.526481 1.473416 0.000000 6 C 1.458226 2.438044 2.874931 2.469207 1.346762 7 H 4.044190 2.702527 2.136941 3.486014 4.662843 8 H 1.088690 2.133847 3.470545 3.962088 3.393161 9 H 2.129795 1.090031 2.187345 3.498271 3.922395 10 C 3.674669 2.441770 1.343576 2.485925 3.779844 11 C 4.217589 3.779844 2.485925 1.343576 2.441770 12 H 3.441659 3.922395 3.498271 2.187345 1.090031 13 H 2.183742 3.393161 3.962088 3.470545 2.133847 14 H 4.877223 4.662843 3.486014 2.136941 2.702527 15 H 4.599265 3.451679 2.140294 2.769633 4.217827 16 H 4.917012 4.217827 2.769633 2.140294 3.451679 6 7 8 9 10 6 C 0.000000 7 H 4.877223 0.000000 8 H 2.183742 4.765413 0.000000 9 H 3.441659 2.438668 2.493364 0.000000 10 C 4.217590 1.079491 4.572924 2.637847 0.000000 11 C 3.674669 4.020954 5.303849 4.657110 2.941674 12 H 2.129795 5.612073 4.305098 5.012277 4.657110 13 H 1.088690 5.935565 2.457458 4.305098 5.303849 14 H 4.044190 5.100267 5.935565 5.612073 4.020954 15 H 4.917012 1.800062 5.559505 3.717742 1.079943 16 H 4.599265 3.720458 6.000137 4.921172 2.698706 11 12 13 14 15 11 C 0.000000 12 H 2.637847 0.000000 13 H 4.572924 2.493364 0.000000 14 H 1.079491 2.438668 4.765413 0.000000 15 H 2.698706 4.921172 6.000137 3.720458 0.000000 16 H 1.079943 3.717742 5.559505 1.800062 2.080619 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 -1.848639 0.728905 -0.017416 2 6 0 -0.690360 1.415990 -0.025903 3 6 0 0.620447 0.743714 0.002060 4 6 0 0.620447 -0.743714 -0.002059 5 6 0 -0.690360 -1.415990 0.025903 6 6 0 -1.848639 -0.728905 0.017416 7 1 0 1.761985 2.549862 0.037246 8 1 0 -2.815906 1.228211 -0.035660 9 1 0 -0.674677 2.505615 -0.051205 10 6 0 1.750064 1.470441 0.034141 11 6 0 1.750064 -1.470441 -0.034141 12 1 0 -0.674677 -2.505615 0.051205 13 1 0 -2.815906 -1.228211 0.035660 14 1 0 1.761985 -2.549862 -0.037248 15 1 0 2.739528 1.038542 0.060621 16 1 0 2.739528 -1.038542 -0.060622 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2172691 2.3558803 1.3605121 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 186.6681766627 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 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) = 0.872906519214E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 -0.000008178 0.000000106 -0.000000016 2 6 0.000023358 -0.000004675 0.000001849 3 6 -0.000012248 -0.000017727 0.000001127 4 6 -0.000012247 0.000017733 -0.000001147 5 6 0.000023357 0.000004670 -0.000001804 6 6 -0.000008183 -0.000000102 -0.000000006 7 1 -0.000000044 -0.000005010 -0.000001490 8 1 -0.000003626 0.000003460 0.000000393 9 1 -0.000000769 0.000006361 0.000000198 10 6 0.000002858 0.000019881 -0.000000928 11 6 0.000002871 -0.000019885 0.000000749 12 1 -0.000000770 -0.000006361 -0.000000190 13 1 -0.000003626 -0.000003460 -0.000000382 14 1 -0.000000044 0.000005010 0.000001566 15 1 -0.000001354 0.000001278 0.000000599 16 1 -0.000001355 -0.000001277 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023358 RMS 0.000008178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017362 RMS 0.000005405 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.07D-07 DEPred=-1.58D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.57D-02 DXMaxT set to 4.82D-01 ITU= 0 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00006 0.01505 0.01568 0.01852 0.01855 Eigenvalues --- 0.02029 0.02034 0.02173 0.02404 0.02572 Eigenvalues --- 0.02716 0.02716 0.03904 0.08004 0.14958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16591 0.22000 0.22332 0.24439 0.25000 Eigenvalues --- 0.25511 0.34587 0.35084 0.35125 0.35196 Eigenvalues --- 0.35259 0.35261 0.35283 0.35409 0.36381 Eigenvalues --- 0.37388 0.38558 0.45157 0.52179 0.54475 Eigenvalues --- 0.59043 0.70713 Eigenvalue 1 is 5.55D-05 Eigenvector: D16 D14 D15 D13 D23 1 0.38289 0.35598 0.35595 0.32904 -0.25861 D10 D24 D12 D9 D21 1 -0.25859 -0.23855 -0.23853 -0.23241 -0.23241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.65735326D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.53219 -0.47954 -0.14063 0.22005 -0.13208 Iteration 1 RMS(Cart)= 0.00684562 RMS(Int)= 0.00001898 Iteration 2 RMS(Cart)= 0.00001853 RMS(Int)= 0.00001588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 -0.00001 -0.00002 0.00000 -0.00002 2.54500 R2 2.75565 -0.00001 -0.00003 -0.00001 -0.00003 2.75562 R3 2.05733 0.00000 -0.00002 0.00001 -0.00001 2.05732 R4 2.78435 0.00001 0.00002 0.00000 0.00001 2.78436 R5 2.05986 -0.00001 0.00000 -0.00001 -0.00001 2.05985 R6 2.81084 0.00000 0.00000 0.00003 0.00001 2.81086 R7 2.53899 -0.00001 0.00001 0.00001 0.00002 2.53901 R8 2.78435 0.00001 0.00002 0.00000 0.00001 2.78436 R9 2.53899 -0.00001 0.00001 0.00001 0.00002 2.53901 R10 2.54501 -0.00001 -0.00002 0.00000 -0.00002 2.54500 R11 2.05986 -0.00001 0.00000 -0.00001 -0.00001 2.05985 R12 2.05733 0.00000 -0.00002 0.00001 -0.00001 2.05732 R13 2.03994 0.00001 0.00001 0.00000 0.00001 2.03996 R14 2.04080 0.00000 0.00003 -0.00001 0.00002 2.04082 R15 2.03994 0.00001 0.00001 0.00000 0.00001 2.03996 R16 2.04080 0.00000 0.00003 -0.00001 0.00002 2.04082 A1 2.10619 0.00000 0.00002 0.00001 0.00002 2.10621 A2 2.12944 0.00000 0.00000 -0.00001 0.00000 2.12944 A3 2.04755 0.00000 -0.00002 0.00000 -0.00002 2.04753 A4 2.13203 0.00000 0.00011 -0.00001 0.00006 2.13209 A5 2.12058 0.00000 -0.00006 0.00001 -0.00003 2.12056 A6 2.03057 0.00000 -0.00004 0.00000 -0.00003 2.03054 A7 2.04454 0.00000 0.00015 0.00000 0.00008 2.04462 A8 2.09628 0.00002 -0.00012 0.00003 -0.00005 2.09622 A9 2.14237 -0.00002 -0.00003 -0.00003 -0.00003 2.14234 A10 2.04454 0.00000 0.00015 0.00000 0.00008 2.04462 A11 2.14237 -0.00002 -0.00003 -0.00003 -0.00003 2.14234 A12 2.09628 0.00002 -0.00012 0.00003 -0.00005 2.09622 A13 2.13203 0.00000 0.00011 -0.00001 0.00006 2.13209 A14 2.03057 0.00000 -0.00004 0.00000 -0.00003 2.03054 A15 2.12058 0.00000 -0.00006 0.00001 -0.00003 2.12056 A16 2.10619 0.00000 0.00002 0.00001 0.00002 2.10621 A17 2.04755 0.00000 -0.00002 0.00000 -0.00002 2.04753 A18 2.12944 0.00000 0.00000 -0.00001 0.00000 2.12944 A19 2.15341 0.00000 0.00002 -0.00001 0.00001 2.15342 A20 2.15866 0.00000 -0.00001 0.00001 0.00000 2.15865 A21 1.97112 0.00000 -0.00001 0.00001 0.00000 1.97111 A22 2.15341 0.00000 0.00002 -0.00001 0.00001 2.15342 A23 2.15866 0.00000 -0.00001 0.00001 0.00000 2.15865 A24 1.97112 0.00000 -0.00001 0.00001 0.00000 1.97111 D1 -0.00235 0.00000 0.00045 0.00000 0.00045 -0.00190 D2 -3.14092 0.00000 -0.00017 0.00001 -0.00017 -3.14109 D3 3.13891 0.00000 0.00049 0.00002 0.00051 3.13942 D4 0.00034 0.00000 -0.00013 0.00002 -0.00011 0.00023 D5 -0.01369 0.00000 0.00288 -0.00001 0.00287 -0.01081 D6 3.12822 0.00000 0.00284 -0.00002 0.00282 3.13104 D7 3.12822 0.00000 0.00284 -0.00002 0.00282 3.13104 D8 -0.01305 0.00000 0.00280 -0.00004 0.00276 -0.01029 D9 0.03222 0.00000 -0.00665 0.00001 -0.00664 0.02559 D10 -3.10561 0.00000 -0.00743 0.00003 -0.00740 -3.11301 D11 -3.11224 0.00000 -0.00606 0.00001 -0.00605 -3.11829 D12 0.03311 0.00000 -0.00684 0.00002 -0.00682 0.02629 D13 -0.04550 0.00000 0.00941 -0.00002 0.00939 -0.03611 D14 3.09223 0.00000 0.01021 -0.00003 0.01018 3.10241 D15 3.09223 0.00000 0.01021 -0.00004 0.01017 3.10241 D16 -0.05322 0.00000 0.01101 -0.00005 0.01096 -0.04226 D17 -0.00420 0.00000 0.00083 -0.00003 0.00080 -0.00340 D18 3.13613 0.00000 0.00106 0.00002 0.00108 3.13721 D19 3.14137 0.00000 0.00000 -0.00001 -0.00001 3.14136 D20 -0.00149 0.00000 0.00024 0.00003 0.00027 -0.00122 D21 0.03222 0.00000 -0.00665 0.00001 -0.00663 0.02559 D22 -3.11224 0.00000 -0.00606 0.00001 -0.00605 -3.11829 D23 -3.10561 0.00000 -0.00743 0.00003 -0.00740 -3.11301 D24 0.03311 0.00000 -0.00684 0.00002 -0.00682 0.02629 D25 3.14137 0.00000 0.00000 -0.00002 -0.00001 3.14136 D26 -0.00149 0.00000 0.00024 0.00004 0.00027 -0.00122 D27 -0.00420 0.00000 0.00083 -0.00003 0.00080 -0.00340 D28 3.13613 0.00000 0.00106 0.00002 0.00109 3.13721 D29 -0.00235 0.00000 0.00045 0.00000 0.00045 -0.00190 D30 3.13891 0.00000 0.00049 0.00002 0.00051 3.13942 D31 -3.14092 0.00000 -0.00017 0.00000 -0.00017 -3.14109 D32 0.00034 0.00000 -0.00013 0.00002 -0.00011 0.00023 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.023773 0.001800 NO RMS Displacement 0.006846 0.001200 NO Predicted change in Energy=-6.596483D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856090 -0.728944 -0.015328 2 6 0 0.697819 -1.416030 -0.023512 3 6 0 -0.613062 -0.743720 0.000083 4 6 0 -0.613062 0.743720 -0.000084 5 6 0 0.697818 1.416030 0.023512 6 6 0 1.856089 0.728945 0.015328 7 1 0 -1.754812 -2.549938 0.024206 8 1 0 2.823369 -1.228308 -0.030808 9 1 0 0.682182 -2.505716 -0.045870 10 6 0 -1.742852 -1.470507 0.024042 11 6 0 -1.742853 1.470506 -0.024042 12 1 0 0.682181 2.505717 0.045871 13 1 0 2.823368 1.228309 0.030809 14 1 0 -1.754813 2.549937 -0.024204 15 1 0 -2.732457 -1.038645 0.046003 16 1 0 -2.732457 1.038644 -0.046001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.469244 1.473419 0.000000 4 C 2.875010 2.526554 1.487441 0.000000 5 C 2.438035 2.832450 2.526554 1.473419 0.000000 6 C 1.458210 2.438035 2.875010 2.469244 1.346754 7 H 4.044279 2.702484 2.136960 3.486025 4.663078 8 H 1.088684 2.133836 3.470567 3.962183 3.393146 9 H 2.129768 1.090028 2.187327 3.498370 3.922391 10 C 3.674758 2.441742 1.343584 2.485922 3.780075 11 C 4.217824 3.780075 2.485922 1.343584 2.441742 12 H 3.441632 3.922391 3.498370 2.187327 1.090028 13 H 2.183711 3.393146 3.962183 3.470567 2.133836 14 H 4.877475 4.663078 3.486025 2.136960 2.702484 15 H 4.599395 3.451672 2.140309 2.769618 4.218142 16 H 4.917323 4.218142 2.769618 2.140309 3.451672 6 7 8 9 10 6 C 0.000000 7 H 4.877475 0.000000 8 H 2.183711 4.765446 0.000000 9 H 3.441632 2.438402 2.493327 0.000000 10 C 4.217824 1.079498 4.572969 2.637677 0.000000 11 C 3.674758 4.020751 5.304151 4.657426 2.941406 12 H 2.129768 5.612401 4.305056 5.012273 4.657426 13 H 1.088684 5.935902 2.457389 4.305056 5.304151 14 H 4.044279 5.100105 5.935902 5.612401 4.020751 15 H 4.917323 1.800075 5.559593 3.717593 1.079956 16 H 4.599395 3.720032 6.000542 4.921611 2.698159 11 12 13 14 15 11 C 0.000000 12 H 2.637676 0.000000 13 H 4.572969 2.493327 0.000000 14 H 1.079498 2.438402 4.765446 0.000000 15 H 2.698159 4.921611 6.000542 3.720032 0.000000 16 H 1.079956 3.717593 5.559593 1.800075 2.079326 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 -1.848724 0.728974 -0.013810 2 6 0 -0.690453 1.416076 -0.020563 3 6 0 0.620428 0.743719 0.001632 4 6 0 0.620428 -0.743719 -0.001632 5 6 0 -0.690452 -1.416076 0.020563 6 6 0 -1.848724 -0.728974 0.013810 7 1 0 1.762178 2.549882 0.029515 8 1 0 -2.816003 1.228370 -0.028250 9 1 0 -0.674816 2.505807 -0.040653 10 6 0 1.750218 1.470453 0.027104 11 6 0 1.750218 -1.470453 -0.027104 12 1 0 -0.674816 -2.505807 0.040653 13 1 0 -2.816003 -1.228370 0.028251 14 1 0 1.762178 -2.549882 -0.029513 15 1 0 2.739823 1.038547 0.048165 16 1 0 2.739823 -1.038547 -0.048164 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175452 2.3558437 1.3603609 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 186.6677626621 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 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) = 0.872905770648E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003697 0.000002360 -0.000000280 2 6 0.000009105 -0.000003646 0.000001108 3 6 -0.000009530 -0.000014038 0.000000008 4 6 -0.000009532 0.000014033 0.000000017 5 6 0.000009106 0.000003649 -0.000001165 6 6 -0.000003694 -0.000002363 0.000000302 7 1 0.000000319 -0.000000761 0.000000372 8 1 -0.000000279 -0.000000188 -0.000000771 9 1 -0.000000394 0.000002173 0.000000524 10 6 0.000001976 0.000014158 -0.000001942 11 6 0.000001965 -0.000014155 0.000002147 12 1 -0.000000393 -0.000002172 -0.000000533 13 1 -0.000000278 0.000000188 0.000000763 14 1 0.000000319 0.000000762 -0.000000457 15 1 0.000002502 -0.000000983 -0.000000096 16 1 0.000002504 0.000000983 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014158 RMS 0.000005112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010778 RMS 0.000003194 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -7.49D-08 DEPred=-6.60D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.86D-02 DXMaxT set to 4.82D-01 ITU= 0 0 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00004 0.01505 0.01627 0.01853 0.01855 Eigenvalues --- 0.02028 0.02034 0.02188 0.02404 0.02410 Eigenvalues --- 0.02716 0.02716 0.03916 0.07102 0.15039 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16052 Eigenvalues --- 0.16519 0.21856 0.22000 0.24196 0.24442 Eigenvalues --- 0.25000 0.34543 0.34978 0.35125 0.35196 Eigenvalues --- 0.35259 0.35262 0.35312 0.35409 0.36535 Eigenvalues --- 0.37543 0.38170 0.44112 0.52180 0.54475 Eigenvalues --- 0.60009 0.71033 Eigenvalue 1 is 3.65D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38395 -0.35617 -0.35612 -0.32834 0.25942 D23 D12 D24 D21 D9 1 0.25939 0.23903 0.23900 0.23237 0.23235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.30093214D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.37103 -1.44265 -0.02131 0.16033 -0.06740 Iteration 1 RMS(Cart)= 0.00942313 RMS(Int)= 0.00002370 Iteration 2 RMS(Cart)= 0.00003510 RMS(Int)= 0.00001312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 -0.00001 0.00000 -0.00001 2.54499 R2 2.75562 0.00000 -0.00004 0.00001 -0.00002 2.75560 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78436 0.00000 0.00000 0.00000 -0.00001 2.78435 R5 2.05985 0.00000 0.00000 0.00000 0.00001 2.05986 R6 2.81086 0.00000 0.00003 -0.00001 0.00001 2.81086 R7 2.53901 -0.00001 0.00003 -0.00003 0.00001 2.53901 R8 2.78436 0.00000 0.00000 0.00000 -0.00001 2.78435 R9 2.53901 -0.00001 0.00003 -0.00002 0.00001 2.53901 R10 2.54500 0.00000 -0.00001 0.00000 -0.00001 2.54499 R11 2.05985 0.00000 0.00000 0.00000 0.00001 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00001 0.00000 0.00001 2.04083 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00001 0.00000 0.00001 2.04083 A1 2.10621 0.00000 0.00002 0.00000 0.00001 2.10622 A2 2.12944 0.00000 0.00000 -0.00001 -0.00001 2.12944 A3 2.04753 0.00000 -0.00002 0.00001 0.00000 2.04753 A4 2.13209 0.00000 0.00010 0.00000 0.00006 2.13215 A5 2.12056 0.00000 -0.00005 0.00000 -0.00004 2.12052 A6 2.03054 0.00000 -0.00005 0.00001 -0.00002 2.03051 A7 2.04462 0.00000 0.00013 0.00001 0.00009 2.04470 A8 2.09622 0.00001 -0.00010 0.00000 -0.00008 2.09615 A9 2.14234 -0.00001 -0.00002 -0.00001 -0.00001 2.14233 A10 2.04462 0.00000 0.00013 0.00001 0.00009 2.04470 A11 2.14234 -0.00001 -0.00002 -0.00001 -0.00001 2.14233 A12 2.09622 0.00001 -0.00010 0.00000 -0.00008 2.09615 A13 2.13209 0.00000 0.00010 0.00000 0.00006 2.13215 A14 2.03054 0.00000 -0.00005 0.00001 -0.00002 2.03051 A15 2.12056 0.00000 -0.00005 0.00000 -0.00004 2.12052 A16 2.10621 0.00000 0.00002 0.00000 0.00001 2.10622 A17 2.04753 0.00000 -0.00002 0.00001 0.00000 2.04753 A18 2.12944 0.00000 0.00000 -0.00001 -0.00001 2.12944 A19 2.15342 0.00000 0.00001 0.00000 0.00001 2.15343 A20 2.15865 0.00000 -0.00001 0.00002 0.00001 2.15866 A21 1.97111 0.00000 0.00000 -0.00002 -0.00002 1.97109 A22 2.15342 0.00000 0.00001 0.00000 0.00001 2.15343 A23 2.15865 0.00000 -0.00001 0.00002 0.00001 2.15866 A24 1.97111 0.00000 0.00000 -0.00002 -0.00002 1.97109 D1 -0.00190 0.00000 0.00061 0.00006 0.00067 -0.00122 D2 -3.14109 0.00000 -0.00023 0.00004 -0.00018 -3.14127 D3 3.13942 0.00000 0.00069 0.00006 0.00075 3.14018 D4 0.00023 0.00000 -0.00014 0.00004 -0.00010 0.00013 D5 -0.01081 0.00000 0.00389 -0.00001 0.00388 -0.00693 D6 3.13104 0.00000 0.00381 0.00000 0.00380 3.13484 D7 3.13104 0.00000 0.00381 0.00000 0.00380 3.13484 D8 -0.01029 0.00000 0.00373 0.00000 0.00373 -0.00657 D9 0.02559 0.00000 -0.00899 -0.00017 -0.00916 0.01643 D10 -3.11301 0.00000 -0.01003 -0.00019 -0.01023 -3.12324 D11 -3.11829 0.00000 -0.00819 -0.00015 -0.00834 -3.12664 D12 0.02629 0.00000 -0.00924 -0.00017 -0.00941 0.01688 D13 -0.03611 0.00000 0.01271 0.00022 0.01293 -0.02318 D14 3.10241 0.00000 0.01379 0.00023 0.01402 3.11643 D15 3.10241 0.00000 0.01379 0.00024 0.01403 3.11643 D16 -0.04226 0.00000 0.01487 0.00025 0.01512 -0.02714 D17 -0.00340 0.00000 0.00112 0.00009 0.00121 -0.00219 D18 3.13721 0.00000 0.00152 0.00001 0.00154 3.13875 D19 3.14136 0.00000 0.00001 0.00007 0.00008 3.14144 D20 -0.00122 0.00000 0.00041 -0.00001 0.00041 -0.00081 D21 0.02559 0.00000 -0.00899 -0.00017 -0.00916 0.01643 D22 -3.11829 0.00000 -0.00819 -0.00015 -0.00835 -3.12664 D23 -3.11301 0.00000 -0.01004 -0.00019 -0.01023 -3.12324 D24 0.02629 0.00000 -0.00924 -0.00017 -0.00941 0.01688 D25 3.14136 0.00000 0.00000 0.00008 0.00009 3.14145 D26 -0.00122 0.00000 0.00042 -0.00001 0.00040 -0.00081 D27 -0.00340 0.00000 0.00112 0.00010 0.00121 -0.00218 D28 3.13721 0.00000 0.00153 0.00000 0.00153 3.13874 D29 -0.00190 0.00000 0.00061 0.00007 0.00067 -0.00122 D30 3.13942 0.00000 0.00069 0.00006 0.00075 3.14018 D31 -3.14109 0.00000 -0.00023 0.00004 -0.00018 -3.14127 D32 0.00023 0.00000 -0.00014 0.00004 -0.00010 0.00013 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.032851 0.001800 NO RMS Displacement 0.009423 0.001200 NO Predicted change in Energy=-5.259145D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856196 -0.729023 -0.010504 2 6 0 0.697924 -1.416126 -0.016387 3 6 0 -0.613022 -0.743722 -0.000625 4 6 0 -0.613022 0.743722 0.000628 5 6 0 0.697923 1.416126 0.016389 6 6 0 1.856195 0.729024 0.010504 7 1 0 -1.754950 -2.549949 0.013212 8 1 0 2.823485 -1.228504 -0.020878 9 1 0 0.682337 -2.505938 -0.031736 10 6 0 -1.742969 -1.470517 0.014096 11 6 0 -1.742970 1.470517 -0.014093 12 1 0 0.682335 2.505938 0.031736 13 1 0 2.823484 1.228506 0.020876 14 1 0 -1.754951 2.549948 -0.013214 15 1 0 -2.732722 -1.038671 0.028619 16 1 0 -2.732722 1.038670 -0.028620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469281 1.473416 0.000000 4 C 2.875089 2.526621 1.487445 0.000000 5 C 2.438029 2.832442 2.526621 1.473416 0.000000 6 C 1.458199 2.438029 2.875089 2.469281 1.346751 7 H 4.044342 2.702410 2.136971 3.486033 4.663298 8 H 1.088686 2.133830 3.470591 3.962287 3.393151 9 H 2.129747 1.090031 2.187310 3.498470 3.922390 10 C 3.674834 2.441689 1.343588 2.485924 3.780301 11 C 4.218054 3.780301 2.485924 1.343588 2.441689 12 H 3.441614 3.922390 3.498470 2.187310 1.090031 13 H 2.183701 3.393151 3.962287 3.470591 2.133830 14 H 4.877708 4.663298 3.486033 2.136971 2.702410 15 H 4.599519 3.451641 2.140322 2.769627 4.218472 16 H 4.917645 4.218472 2.769627 2.140322 3.451641 6 7 8 9 10 6 C 0.000000 7 H 4.877708 0.000000 8 H 2.183701 4.765442 0.000000 9 H 3.441614 2.438098 2.493285 0.000000 10 C 4.218054 1.079498 4.572996 2.637480 0.000000 11 C 3.674834 4.020576 5.304457 4.657747 2.941169 12 H 2.129747 5.612726 4.305038 5.012277 4.657747 13 H 1.088686 5.936231 2.457365 4.305038 5.304457 14 H 4.044342 5.099965 5.936231 5.612726 4.020576 15 H 4.917645 1.800065 5.559668 3.717410 1.079959 16 H 4.599519 3.719674 6.000964 4.922080 2.697676 11 12 13 14 15 11 C 0.000000 12 H 2.637481 0.000000 13 H 4.572996 2.493285 0.000000 14 H 1.079498 2.438098 4.765442 0.000000 15 H 2.697676 4.922081 6.000964 3.719674 0.000000 16 H 1.079959 3.717410 5.559668 1.800065 2.078129 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 -1.848806 0.729045 -0.008866 2 6 0 -0.690534 1.416159 -0.013204 3 6 0 0.620412 0.743722 0.001046 4 6 0 0.620412 -0.743722 -0.001044 5 6 0 -0.690534 -1.416159 0.013204 6 6 0 -1.848806 -0.729045 0.008865 7 1 0 1.762340 2.549912 0.018943 8 1 0 -2.816095 1.228549 -0.018116 9 1 0 -0.674946 2.506003 -0.026103 10 6 0 1.750359 1.470482 0.017400 11 6 0 1.750359 -1.470482 -0.017400 12 1 0 -0.674946 -2.506003 0.026101 13 1 0 -2.816095 -1.228549 0.018114 14 1 0 1.762340 -2.549912 -0.018948 15 1 0 2.740112 1.038604 0.030952 16 1 0 2.740111 -1.038604 -0.030956 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177914 2.3558290 1.3602116 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 186.6673968607 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.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) = 0.872905158972E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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 -0.000001304 0.000003200 0.000001200 2 6 0.000006377 -0.000003366 0.000000302 3 6 -0.000005159 -0.000008893 -0.000000578 4 6 -0.000005156 0.000008904 0.000000514 5 6 0.000006375 0.000003359 -0.000000154 6 6 -0.000001312 -0.000003194 -0.000001252 7 1 0.000001181 -0.000000411 -0.000000129 8 1 -0.000000277 -0.000000387 -0.000001249 9 1 0.000000047 0.000001105 0.000000335 10 6 -0.000003457 0.000007845 0.000000842 11 6 -0.000003436 -0.000007851 -0.000001346 12 1 0.000000046 -0.000001107 -0.000000314 13 1 -0.000000278 0.000000388 0.000001266 14 1 0.000001181 0.000000409 0.000000337 15 1 0.000002587 -0.000000186 -0.000001031 16 1 0.000002584 0.000000186 0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008904 RMS 0.000003286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007230 RMS 0.000002169 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.12D-08 DEPred=-5.26D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.94D-02 DXMaxT set to 4.82D-01 ITU= 0 0 0 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00003 0.01505 0.01665 0.01855 0.01862 Eigenvalues --- 0.02034 0.02041 0.02196 0.02342 0.02404 Eigenvalues --- 0.02716 0.02716 0.03944 0.06107 0.15333 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16056 Eigenvalues --- 0.16493 0.20994 0.22000 0.23579 0.24445 Eigenvalues --- 0.25000 0.34491 0.34910 0.35125 0.35196 Eigenvalues --- 0.35259 0.35262 0.35313 0.35409 0.36253 Eigenvalues --- 0.37138 0.37692 0.43963 0.52180 0.54475 Eigenvalues --- 0.60089 0.71118 Eigenvalue 1 is 2.53D-05 Eigenvector: D16 D14 D15 D13 D23 1 0.38397 0.35623 0.35616 0.32843 -0.25951 D10 D24 D12 D9 D21 1 -0.25947 -0.23893 -0.23888 -0.23251 -0.23248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.69693505D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.54667 -0.10007 -0.43681 -0.00449 -0.00529 Iteration 1 RMS(Cart)= 0.00846046 RMS(Int)= 0.00001928 Iteration 2 RMS(Cart)= 0.00002831 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 -0.00001 0.00001 0.00000 2.54499 R2 2.75560 0.00000 -0.00002 0.00000 -0.00002 2.75558 R3 2.05732 0.00000 0.00000 0.00001 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81086 0.00000 0.00001 0.00001 0.00001 2.81088 R7 2.53901 0.00000 0.00001 0.00000 0.00001 2.53903 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53901 0.00000 0.00001 0.00000 0.00001 2.53903 R10 2.54499 0.00000 -0.00001 0.00001 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00001 0.00000 2.05732 R13 2.03996 0.00000 0.00001 0.00000 0.00000 2.03996 R14 2.04083 0.00000 0.00001 -0.00001 0.00000 2.04083 R15 2.03996 0.00000 0.00001 0.00000 0.00000 2.03996 R16 2.04083 0.00000 0.00001 -0.00001 0.00000 2.04083 A1 2.10622 0.00000 0.00001 0.00000 0.00001 2.10622 A2 2.12944 0.00000 0.00000 -0.00002 -0.00001 2.12942 A3 2.04753 0.00000 -0.00001 0.00001 0.00001 2.04754 A4 2.13215 0.00000 0.00006 0.00000 0.00003 2.13219 A5 2.12052 0.00000 -0.00003 -0.00001 -0.00003 2.12049 A6 2.03051 0.00000 -0.00003 0.00001 -0.00001 2.03050 A7 2.04470 0.00000 0.00009 0.00000 0.00004 2.04475 A8 2.09615 0.00001 -0.00007 0.00001 -0.00004 2.09611 A9 2.14233 -0.00001 -0.00002 -0.00001 -0.00001 2.14233 A10 2.04470 0.00000 0.00009 0.00000 0.00004 2.04475 A11 2.14233 -0.00001 -0.00002 -0.00001 -0.00001 2.14233 A12 2.09615 0.00001 -0.00007 0.00001 -0.00004 2.09611 A13 2.13215 0.00000 0.00006 0.00000 0.00003 2.13219 A14 2.03051 0.00000 -0.00003 0.00001 -0.00001 2.03050 A15 2.12052 0.00000 -0.00003 -0.00001 -0.00003 2.12049 A16 2.10622 0.00000 0.00001 0.00000 0.00001 2.10622 A17 2.04753 0.00000 -0.00001 0.00001 0.00001 2.04754 A18 2.12944 0.00000 0.00000 -0.00002 -0.00001 2.12942 A19 2.15343 0.00000 0.00001 -0.00002 -0.00001 2.15342 A20 2.15866 0.00000 0.00000 -0.00001 -0.00001 2.15866 A21 1.97109 0.00000 -0.00001 0.00003 0.00002 1.97111 A22 2.15343 0.00000 0.00001 -0.00002 -0.00001 2.15342 A23 2.15866 0.00000 0.00000 -0.00001 -0.00001 2.15866 A24 1.97109 0.00000 -0.00001 0.00003 0.00002 1.97111 D1 -0.00122 0.00000 0.00058 0.00001 0.00059 -0.00064 D2 -3.14127 0.00000 -0.00018 0.00000 -0.00018 -3.14145 D3 3.14018 0.00000 0.00065 0.00004 0.00068 3.14086 D4 0.00013 0.00000 -0.00011 0.00002 -0.00009 0.00004 D5 -0.00693 0.00000 0.00348 0.00002 0.00350 -0.00343 D6 3.13484 0.00000 0.00342 -0.00001 0.00341 3.13825 D7 3.13484 0.00000 0.00342 -0.00001 0.00341 3.13825 D8 -0.00657 0.00000 0.00335 -0.00003 0.00332 -0.00325 D9 0.01643 0.00000 -0.00814 -0.00007 -0.00821 0.00822 D10 -3.12324 0.00000 -0.00909 -0.00008 -0.00917 -3.13241 D11 -3.12664 0.00000 -0.00742 -0.00006 -0.00748 -3.13412 D12 0.01688 0.00000 -0.00837 -0.00006 -0.00843 0.00845 D13 -0.02318 0.00000 0.01151 0.00009 0.01160 -0.01158 D14 3.11643 0.00000 0.01248 0.00011 0.01258 3.12902 D15 3.11643 0.00000 0.01248 0.00010 0.01258 3.12901 D16 -0.02714 0.00000 0.01345 0.00012 0.01356 -0.01357 D17 -0.00219 0.00000 0.00104 0.00002 0.00106 -0.00112 D18 3.13875 0.00000 0.00135 0.00005 0.00141 3.14015 D19 3.14144 0.00000 0.00004 0.00001 0.00006 3.14150 D20 -0.00081 0.00000 0.00035 0.00005 0.00040 -0.00041 D21 0.01643 0.00000 -0.00814 -0.00007 -0.00821 0.00822 D22 -3.12664 0.00000 -0.00742 -0.00005 -0.00748 -3.13411 D23 -3.12324 0.00000 -0.00909 -0.00008 -0.00917 -3.13241 D24 0.01688 0.00000 -0.00837 -0.00007 -0.00844 0.00844 D25 3.14145 0.00000 0.00005 0.00000 0.00004 3.14149 D26 -0.00081 0.00000 0.00035 0.00005 0.00040 -0.00041 D27 -0.00218 0.00000 0.00104 0.00001 0.00106 -0.00113 D28 3.13874 0.00000 0.00135 0.00007 0.00142 3.14016 D29 -0.00122 0.00000 0.00058 0.00001 0.00059 -0.00064 D30 3.14018 0.00000 0.00065 0.00004 0.00068 3.14086 D31 -3.14127 0.00000 -0.00018 0.00000 -0.00018 -3.14145 D32 0.00013 0.00000 -0.00011 0.00002 -0.00009 0.00004 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.029523 0.001800 NO RMS Displacement 0.008460 0.001200 NO Predicted change in Energy=-2.302746D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856253 -0.729068 -0.006166 2 6 0 0.697978 -1.416185 -0.009990 3 6 0 -0.613003 -0.743725 -0.001261 4 6 0 -0.613003 0.743725 0.001258 5 6 0 0.697977 1.416185 0.009990 6 6 0 1.856252 0.729069 0.006166 7 1 0 -1.755015 -2.549947 0.003345 8 1 0 2.823543 -1.228624 -0.011961 9 1 0 0.682424 -2.506069 -0.019050 10 6 0 -1.743040 -1.470516 0.005179 11 6 0 -1.743041 1.470515 -0.005180 12 1 0 0.682423 2.506070 0.019050 13 1 0 2.823543 1.228625 0.011962 14 1 0 -1.755017 2.549946 -0.003341 15 1 0 -2.732863 -1.038656 0.012999 16 1 0 -2.732863 1.038655 -0.012996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469304 1.473414 0.000000 4 C 2.875135 2.526660 1.487452 0.000000 5 C 2.438027 2.832441 2.526660 1.473414 0.000000 6 C 1.458190 2.438027 2.875135 2.469304 1.346753 7 H 4.044372 2.702364 2.136972 3.486039 4.663413 8 H 1.088687 2.133825 3.470604 3.962346 3.393159 9 H 2.129735 1.090033 2.187305 3.498529 3.922393 10 C 3.674885 2.441670 1.343596 2.485933 3.780428 11 C 4.218185 3.780428 2.485933 1.343596 2.441670 12 H 3.441603 3.922393 3.498529 2.187305 1.090033 13 H 2.183699 3.393159 3.962346 3.470604 2.133825 14 H 4.877828 4.663413 3.486039 2.136972 2.702364 15 H 4.599586 3.451627 2.140325 2.769625 4.218640 16 H 4.917812 4.218640 2.769625 2.140325 3.451627 6 7 8 9 10 6 C 0.000000 7 H 4.877828 0.000000 8 H 2.183699 4.765431 0.000000 9 H 3.441603 2.437937 2.493253 0.000000 10 C 4.218185 1.079499 4.573017 2.637391 0.000000 11 C 3.674885 4.020489 5.304629 4.657928 2.941049 12 H 2.129735 5.612901 4.305031 5.012283 4.657928 13 H 1.088687 5.936403 2.457365 4.305031 5.304629 14 H 4.044372 5.099897 5.936403 5.612901 4.020489 15 H 4.917812 1.800077 5.559708 3.717326 1.079960 16 H 4.599586 3.719478 6.001184 4.922326 2.697409 11 12 13 14 15 11 C 0.000000 12 H 2.637391 0.000000 13 H 4.573017 2.493253 0.000000 14 H 1.079499 2.437937 4.765431 0.000000 15 H 2.697409 4.922326 6.001184 3.719478 0.000000 16 H 1.079960 3.717326 5.559708 1.800077 2.077473 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 -1.848852 0.729081 -0.004421 2 6 0 -0.690578 1.416205 -0.006601 3 6 0 0.620404 0.743726 0.000519 4 6 0 0.620404 -0.743726 -0.000521 5 6 0 -0.690578 -1.416205 0.006601 6 6 0 -1.848852 -0.729081 0.004422 7 1 0 1.762416 2.549931 0.009447 8 1 0 -2.816143 1.228650 -0.009020 9 1 0 -0.675023 2.506108 -0.013053 10 6 0 1.750441 1.470499 0.008698 11 6 0 1.750441 -1.470499 -0.008698 12 1 0 -0.675023 -2.506108 0.013054 13 1 0 -2.816143 -1.228650 0.009022 14 1 0 1.762416 -2.549931 -0.009442 15 1 0 2.740263 1.038621 0.015485 16 1 0 2.740263 -1.038621 -0.015481 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179139 2.3558115 1.3601284 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 186.6670384002 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.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) = 0.872904884160E-01 A.U. after 10 cycles NFock= 9 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 -0.000003341 0.000000559 -0.000000135 2 6 0.000006576 -0.000000615 0.000000033 3 6 -0.000006343 -0.000005546 -0.000000311 4 6 -0.000006342 0.000005538 0.000000376 5 6 0.000006576 0.000000619 -0.000000189 6 6 -0.000003336 -0.000000563 0.000000184 7 1 -0.000000181 0.000000297 0.000000651 8 1 -0.000000188 0.000000235 -0.000001103 9 1 -0.000000282 0.000000819 0.000000549 10 6 0.000001851 0.000008335 -0.000000653 11 6 0.000001838 -0.000008330 0.000001154 12 1 -0.000000281 -0.000000818 -0.000000563 13 1 -0.000000187 -0.000000235 0.000001089 14 1 -0.000000181 -0.000000296 -0.000000858 15 1 0.000001911 -0.000001152 -0.000000540 16 1 0.000001911 0.000001152 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008335 RMS 0.000002945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007060 RMS 0.000001977 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.75D-08 DEPred=-2.30D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.53D-02 DXMaxT set to 4.82D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00002 0.01505 0.01658 0.01855 0.01879 Eigenvalues --- 0.02034 0.02074 0.02198 0.02346 0.02404 Eigenvalues --- 0.02716 0.02717 0.03968 0.05402 0.15669 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16068 Eigenvalues --- 0.16572 0.20225 0.22000 0.23371 0.24446 Eigenvalues --- 0.25000 0.33696 0.34805 0.35125 0.35196 Eigenvalues --- 0.35258 0.35259 0.35263 0.35409 0.35612 Eigenvalues --- 0.36863 0.37411 0.44364 0.52180 0.54475 Eigenvalues --- 0.60086 0.71070 Eigenvalue 1 is 1.77D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38414 -0.35624 -0.35612 -0.32822 0.25974 D23 D12 D24 D21 D9 1 0.25968 0.23903 0.23896 0.23255 0.23251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.79341695D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.85532 0.66641 -0.36842 -0.19222 0.03890 Iteration 1 RMS(Cart)= 0.00427019 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 -0.00002 0.00000 0.00000 2.75558 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00001 0.00000 2.81088 R7 2.53903 -0.00001 0.00000 -0.00001 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R9 2.53903 -0.00001 0.00000 -0.00001 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04083 0.00000 0.00000 -0.00001 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04083 0.00000 0.00000 -0.00001 0.00000 2.04082 A1 2.10622 0.00000 0.00001 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 -0.00001 0.00000 2.04754 A4 2.13219 0.00000 0.00003 -0.00001 0.00001 2.13219 A5 2.12049 0.00000 -0.00002 0.00001 0.00000 2.12049 A6 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A7 2.04475 0.00000 0.00004 0.00000 0.00001 2.04476 A8 2.09611 0.00001 -0.00004 0.00002 0.00000 2.09611 A9 2.14233 -0.00001 -0.00001 -0.00002 -0.00001 2.14232 A10 2.04475 0.00000 0.00004 0.00000 0.00001 2.04476 A11 2.14233 -0.00001 -0.00001 -0.00002 -0.00001 2.14232 A12 2.09611 0.00001 -0.00004 0.00002 0.00000 2.09611 A13 2.13219 0.00000 0.00003 -0.00001 0.00001 2.13219 A14 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A15 2.12049 0.00000 -0.00002 0.00001 0.00000 2.12049 A16 2.10622 0.00000 0.00001 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 -0.00001 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00001 0.00000 0.00001 2.15343 A20 2.15866 0.00000 0.00001 0.00000 0.00001 2.15867 A21 1.97111 0.00000 -0.00002 0.00000 -0.00002 1.97109 A22 2.15342 0.00000 0.00001 0.00000 0.00001 2.15343 A23 2.15866 0.00000 0.00001 0.00000 0.00001 2.15867 A24 1.97111 0.00000 -0.00002 0.00000 -0.00002 1.97109 D1 -0.00064 0.00000 0.00031 0.00001 0.00032 -0.00031 D2 -3.14145 0.00000 -0.00008 0.00001 -0.00007 -3.14152 D3 3.14086 0.00000 0.00035 0.00002 0.00037 3.14123 D4 0.00004 0.00000 -0.00004 0.00002 -0.00003 0.00002 D5 -0.00343 0.00000 0.00177 -0.00004 0.00173 -0.00170 D6 3.13825 0.00000 0.00174 -0.00005 0.00169 3.13994 D7 3.13825 0.00000 0.00174 -0.00005 0.00169 3.13994 D8 -0.00325 0.00000 0.00170 -0.00006 0.00165 -0.00160 D9 0.00822 0.00000 -0.00420 0.00004 -0.00415 0.00406 D10 -3.13241 0.00000 -0.00469 0.00004 -0.00465 -3.13705 D11 -3.13412 0.00000 -0.00382 0.00005 -0.00378 -3.13789 D12 0.00845 0.00000 -0.00431 0.00004 -0.00427 0.00418 D13 -0.01158 0.00000 0.00592 -0.00007 0.00585 -0.00573 D14 3.12902 0.00000 0.00642 -0.00007 0.00636 3.13537 D15 3.12901 0.00000 0.00643 -0.00007 0.00636 3.13537 D16 -0.01357 0.00000 0.00693 -0.00006 0.00686 -0.00671 D17 -0.00112 0.00000 0.00055 0.00002 0.00057 -0.00055 D18 3.14015 0.00000 0.00070 0.00003 0.00073 3.14088 D19 3.14150 0.00000 0.00003 0.00002 0.00005 3.14155 D20 -0.00041 0.00000 0.00018 0.00003 0.00021 -0.00020 D21 0.00822 0.00000 -0.00420 0.00004 -0.00415 0.00406 D22 -3.13411 0.00000 -0.00382 0.00005 -0.00378 -3.13789 D23 -3.13241 0.00000 -0.00469 0.00004 -0.00464 -3.13705 D24 0.00844 0.00000 -0.00431 0.00005 -0.00427 0.00418 D25 3.14149 0.00000 0.00003 0.00002 0.00006 3.14155 D26 -0.00041 0.00000 0.00017 0.00003 0.00021 -0.00020 D27 -0.00113 0.00000 0.00055 0.00002 0.00057 -0.00055 D28 3.14016 0.00000 0.00069 0.00003 0.00072 3.14088 D29 -0.00064 0.00000 0.00031 0.00001 0.00032 -0.00031 D30 3.14086 0.00000 0.00035 0.00002 0.00037 3.14123 D31 -3.14145 0.00000 -0.00008 0.00001 -0.00007 -3.14152 D32 0.00004 0.00000 -0.00004 0.00002 -0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.014941 0.001800 NO RMS Displacement 0.004270 0.001200 NO Predicted change in Energy=-6.186228D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856268 -0.729082 -0.003986 2 6 0 0.697996 -1.416204 -0.006758 3 6 0 -0.612996 -0.743725 -0.001577 4 6 0 -0.612996 0.743725 0.001578 5 6 0 0.697995 1.416205 0.006759 6 6 0 1.856267 0.729083 0.003986 7 1 0 -1.755047 -2.549932 -0.001619 8 1 0 2.823561 -1.228655 -0.007490 9 1 0 0.682448 -2.506111 -0.012639 10 6 0 -1.743055 -1.470503 0.000673 11 6 0 -1.743056 1.470502 -0.000672 12 1 0 0.682446 2.506111 0.012639 13 1 0 2.823560 1.228657 0.007490 14 1 0 -1.755049 2.549931 0.001619 15 1 0 -2.732897 -1.038642 0.005093 16 1 0 -2.732897 1.038640 -0.005092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469308 1.473415 0.000000 4 C 2.875145 2.526670 1.487453 0.000000 5 C 2.438025 2.832441 2.526670 1.473415 0.000000 6 C 1.458188 2.438025 2.875145 2.469308 1.346751 7 H 4.044390 2.702366 2.136975 3.486038 4.663445 8 H 1.088688 2.133824 3.470607 3.962359 3.393158 9 H 2.129732 1.090033 2.187304 3.498544 3.922394 10 C 3.674895 2.441666 1.343594 2.485928 3.780455 11 C 4.218212 3.780455 2.485928 1.343594 2.441666 12 H 3.441600 3.922394 3.498544 2.187304 1.090033 13 H 2.183696 3.393158 3.962359 3.470607 2.133824 14 H 4.877865 4.663445 3.486038 2.136975 2.702366 15 H 4.599602 3.451625 2.140327 2.769625 4.218683 16 H 4.917853 4.218683 2.769625 2.140327 3.451625 6 7 8 9 10 6 C 0.000000 7 H 4.877865 0.000000 8 H 2.183696 4.765444 0.000000 9 H 3.441600 2.437913 2.493248 0.000000 10 C 4.218212 1.079498 4.573023 2.637371 0.000000 11 C 3.674895 4.020451 5.304667 4.657967 2.941005 12 H 2.129732 5.612945 4.305027 5.012286 4.657967 13 H 1.088688 5.936452 2.457358 4.305027 5.304667 14 H 4.044390 5.099863 5.936452 5.612945 4.020451 15 H 4.917853 1.800064 5.559720 3.717305 1.079958 16 H 4.599602 3.719416 6.001239 4.922387 2.697336 11 12 13 14 15 11 C 0.000000 12 H 2.637371 0.000000 13 H 4.573023 2.493248 0.000000 14 H 1.079498 2.437913 4.765444 0.000000 15 H 2.697336 4.922387 6.001239 3.719416 0.000000 16 H 1.079958 3.717305 5.559720 1.800064 2.077307 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 -1.848863 0.729091 -0.002187 2 6 0 -0.690591 1.416217 -0.003264 3 6 0 0.620401 0.743727 0.000258 4 6 0 0.620401 -0.743727 -0.000257 5 6 0 -0.690591 -1.416217 0.003264 6 6 0 -1.848863 -0.729091 0.002187 7 1 0 1.762453 2.549927 0.004673 8 1 0 -2.816156 1.228671 -0.004459 9 1 0 -0.675042 2.506135 -0.006456 10 6 0 1.750460 1.470496 0.004301 11 6 0 1.750460 -1.470496 -0.004301 12 1 0 -0.675042 -2.506135 0.006456 13 1 0 -2.816156 -1.228671 0.004459 14 1 0 1.762453 -2.549927 -0.004673 15 1 0 2.740302 1.038625 0.007655 16 1 0 2.740302 -1.038625 -0.007655 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179574 2.3558069 1.3601098 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 186.6670335017 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.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) = 0.872904817017E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-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 -0.000001235 0.000000874 0.000000290 2 6 0.000003549 -0.000001331 -0.000000026 3 6 -0.000003408 -0.000004086 -0.000000363 4 6 -0.000003408 0.000004084 0.000000352 5 6 0.000003549 0.000001331 0.000000043 6 6 -0.000001234 -0.000000874 -0.000000295 7 1 0.000000895 -0.000000327 0.000000258 8 1 -0.000000282 0.000000121 -0.000000693 9 1 -0.000000259 0.000000820 0.000000332 10 6 -0.000000280 0.000004971 -0.000000189 11 6 -0.000000281 -0.000004970 0.000000145 12 1 -0.000000259 -0.000000820 -0.000000330 13 1 -0.000000282 -0.000000121 0.000000693 14 1 0.000000895 0.000000327 -0.000000237 15 1 0.000001021 0.000000244 -0.000000236 16 1 0.000001020 -0.000000244 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004971 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004020 RMS 0.000001249 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -6.71D-09 DEPred=-6.19D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.78D-02 DXMaxT set to 4.82D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00001 0.01505 0.01703 0.01855 0.01879 Eigenvalues --- 0.01974 0.02034 0.02123 0.02404 0.02526 Eigenvalues --- 0.02716 0.02719 0.03958 0.05655 0.15611 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16741 0.18982 0.22000 0.22447 0.24447 Eigenvalues --- 0.25000 0.28085 0.33491 0.34920 0.35125 Eigenvalues --- 0.35196 0.35259 0.35263 0.35277 0.35409 Eigenvalues --- 0.35713 0.37372 0.40579 0.52181 0.54475 Eigenvalues --- 0.58634 0.67301 Eigenvalue 1 is 1.45D-05 Eigenvector: D16 D14 D15 D13 D23 1 -0.38424 -0.35630 -0.35618 -0.32824 0.25985 D10 D24 D12 D9 D21 1 0.25978 0.23908 0.23900 0.23262 0.23257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.29852718D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.95711 -0.63882 -0.64114 0.44512 -0.12227 Iteration 1 RMS(Cart)= 0.00451996 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 -0.00001 0.00000 -0.00001 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00001 2.78436 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00001 0.00000 0.00000 2.81088 R7 2.53902 0.00000 0.00000 -0.00001 -0.00001 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00001 2.78436 R9 2.53902 0.00000 0.00000 -0.00001 -0.00001 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 -0.00001 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 -0.00001 2.04082 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 -0.00001 -0.00001 2.12941 A3 2.04754 0.00000 0.00000 0.00001 0.00000 2.04754 A4 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A5 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A8 2.09611 0.00000 0.00000 0.00001 0.00002 2.09612 A9 2.14232 0.00000 -0.00001 -0.00001 -0.00002 2.14230 A10 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A11 2.14232 0.00000 -0.00001 -0.00001 -0.00002 2.14230 A12 2.09611 0.00000 0.00000 0.00001 0.00002 2.09612 A13 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00001 0.00000 2.04754 A18 2.12942 0.00000 0.00000 -0.00001 -0.00001 2.12941 A19 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A20 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15866 A21 1.97109 0.00000 0.00000 0.00002 0.00002 1.97111 A22 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A23 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15866 A24 1.97109 0.00000 0.00000 0.00002 0.00002 1.97111 D1 -0.00031 0.00000 0.00033 0.00000 0.00033 0.00002 D2 -3.14152 0.00000 -0.00009 0.00000 -0.00008 3.14158 D3 3.14123 0.00000 0.00039 0.00000 0.00039 -3.14157 D4 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00001 D5 -0.00170 0.00000 0.00187 -0.00003 0.00184 0.00015 D6 3.13994 0.00000 0.00182 -0.00003 0.00179 -3.14145 D7 3.13994 0.00000 0.00182 -0.00003 0.00179 -3.14145 D8 -0.00160 0.00000 0.00177 -0.00002 0.00174 0.00014 D9 0.00406 0.00000 -0.00444 0.00005 -0.00440 -0.00033 D10 -3.13705 0.00000 -0.00497 0.00005 -0.00491 3.14122 D11 -3.13789 0.00000 -0.00404 0.00005 -0.00400 3.14129 D12 0.00418 0.00000 -0.00457 0.00005 -0.00451 -0.00034 D13 -0.00573 0.00000 0.00627 -0.00007 0.00620 0.00047 D14 3.13537 0.00000 0.00681 -0.00008 0.00673 -3.14108 D15 3.13537 0.00000 0.00681 -0.00008 0.00673 -3.14108 D16 -0.00671 0.00000 0.00734 -0.00008 0.00726 0.00055 D17 -0.00055 0.00000 0.00059 0.00000 0.00059 0.00004 D18 3.14088 0.00000 0.00078 -0.00002 0.00076 -3.14154 D19 3.14155 0.00000 0.00004 0.00001 0.00004 3.14159 D20 -0.00020 0.00000 0.00023 -0.00002 0.00021 0.00001 D21 0.00406 0.00000 -0.00444 0.00005 -0.00440 -0.00033 D22 -3.13789 0.00000 -0.00404 0.00004 -0.00400 3.14129 D23 -3.13705 0.00000 -0.00497 0.00005 -0.00491 3.14122 D24 0.00418 0.00000 -0.00457 0.00005 -0.00452 -0.00034 D25 3.14155 0.00000 0.00004 0.00001 0.00004 3.14159 D26 -0.00020 0.00000 0.00023 -0.00002 0.00021 0.00001 D27 -0.00055 0.00000 0.00059 0.00000 0.00059 0.00004 D28 3.14088 0.00000 0.00078 -0.00002 0.00076 -3.14154 D29 -0.00031 0.00000 0.00033 0.00000 0.00033 0.00002 D30 3.14123 0.00000 0.00039 0.00000 0.00039 -3.14157 D31 -3.14152 0.00000 -0.00009 0.00000 -0.00008 3.14158 D32 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.015795 0.001800 NO RMS Displacement 0.004520 0.001200 NO Predicted change in Energy=-2.123926D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,15) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6778 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0068 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3153 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1658 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4952 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.156 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.098 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.746 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.156 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.746 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.098 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1658 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3391 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4952 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6778 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3153 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0068 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3825 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.6824 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9351 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3825 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.6824 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9351 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.018 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.004 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.021 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0973 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -180.0945 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -180.0945 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0916 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2328 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.2602 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.2119 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.2393 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3282 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.3563 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -180.3563 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.3845 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.0316 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -180.0406 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.9973 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) -0.0117 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2328 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.2119 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.2602 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.2393 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 179.9974 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -0.0117 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.0316 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) -180.0406 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.018 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -180.0209 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 180.004 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856268 -0.729082 -0.003986 2 6 0 0.697996 -1.416204 -0.006758 3 6 0 -0.612996 -0.743725 -0.001577 4 6 0 -0.612996 0.743725 0.001578 5 6 0 0.697995 1.416205 0.006759 6 6 0 1.856267 0.729083 0.003986 7 1 0 -1.755047 -2.549932 -0.001619 8 1 0 2.823561 -1.228655 -0.007490 9 1 0 0.682448 -2.506111 -0.012639 10 6 0 -1.743055 -1.470503 0.000673 11 6 0 -1.743056 1.470502 -0.000672 12 1 0 0.682446 2.506111 0.012639 13 1 0 2.823560 1.228657 0.007490 14 1 0 -1.755049 2.549931 0.001619 15 1 0 -2.732897 -1.038642 0.005093 16 1 0 -2.732897 1.038640 -0.005092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469308 1.473415 0.000000 4 C 2.875145 2.526670 1.487453 0.000000 5 C 2.438025 2.832441 2.526670 1.473415 0.000000 6 C 1.458188 2.438025 2.875145 2.469308 1.346751 7 H 4.044390 2.702366 2.136975 3.486038 4.663445 8 H 1.088688 2.133824 3.470607 3.962359 3.393158 9 H 2.129732 1.090033 2.187304 3.498544 3.922394 10 C 3.674895 2.441666 1.343594 2.485928 3.780455 11 C 4.218212 3.780455 2.485928 1.343594 2.441666 12 H 3.441600 3.922394 3.498544 2.187304 1.090033 13 H 2.183696 3.393158 3.962359 3.470607 2.133824 14 H 4.877865 4.663445 3.486038 2.136975 2.702366 15 H 4.599602 3.451625 2.140327 2.769625 4.218683 16 H 4.917853 4.218683 2.769625 2.140327 3.451625 6 7 8 9 10 6 C 0.000000 7 H 4.877865 0.000000 8 H 2.183696 4.765444 0.000000 9 H 3.441600 2.437913 2.493248 0.000000 10 C 4.218212 1.079498 4.573023 2.637371 0.000000 11 C 3.674895 4.020451 5.304667 4.657967 2.941005 12 H 2.129732 5.612945 4.305027 5.012286 4.657967 13 H 1.088688 5.936452 2.457358 4.305027 5.304667 14 H 4.044390 5.099863 5.936452 5.612945 4.020451 15 H 4.917853 1.800064 5.559720 3.717305 1.079958 16 H 4.599602 3.719416 6.001239 4.922387 2.697336 11 12 13 14 15 11 C 0.000000 12 H 2.637371 0.000000 13 H 4.573023 2.493248 0.000000 14 H 1.079498 2.437913 4.765444 0.000000 15 H 2.697336 4.922387 6.001239 3.719416 0.000000 16 H 1.079958 3.717305 5.559720 1.800064 2.077307 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 -1.848863 0.729091 -0.002187 2 6 0 -0.690591 1.416217 -0.003264 3 6 0 0.620401 0.743727 0.000258 4 6 0 0.620401 -0.743727 -0.000257 5 6 0 -0.690591 -1.416217 0.003264 6 6 0 -1.848863 -0.729091 0.002187 7 1 0 1.762453 2.549927 0.004673 8 1 0 -2.816156 1.228671 -0.004459 9 1 0 -0.675042 2.506135 -0.006456 10 6 0 1.750460 1.470496 0.004301 11 6 0 1.750460 -1.470496 -0.004301 12 1 0 -0.675042 -2.506135 0.006456 13 1 0 -2.816156 -1.228671 0.004459 14 1 0 1.762453 -2.549927 -0.004673 15 1 0 2.740302 1.038625 0.007655 16 1 0 2.740302 -1.038625 -0.007655 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179574 2.3558069 1.3601098 ********************************************************************** 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 -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48380 Alpha occ. eigenvalues -- -0.44508 -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 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 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 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937887 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366009 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.138147 2 C -0.169428 3 C 0.062113 4 C 0.062113 5 C -0.169428 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150736 10 C -0.366009 11 C -0.366009 12 H 0.150736 13 H 0.146128 14 H 0.156403 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018692 3 C 0.062113 4 C 0.062113 5 C -0.018692 6 C 0.007981 10 C -0.051402 11 C -0.051402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670335017D+02 E-N=-3.231310983014D+02 KE=-2.480823199509D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C8H8|DK1814|09-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.8562678742,-0.7290823349,-0.0039856081|C,0.69799570 62,-1.4162040873,-0.0067582993|C,-0.6129956664,-0.743725103,-0.0015771 197|C,-0.6129960965,0.7437248047,0.0015779327|C,0.6979948877,1.4162045 474,0.006758683|C,1.8562674523,0.7290834658,0.0039858495|H,-1.75504706 92,-2.5499317067,-0.0016186844|H,2.8235611572,-1.2286553124,-0.0074903 244|H,0.6824475124,-2.506110775,-0.0126392093|C,-1.7430550931,-1.47050 2639,0.0006727099|C,-1.7430559434,1.470501686,-0.0006717665|H,0.682446 0644,2.506111227,0.0126394512|H,2.8235604464,1.228657004,0.0074903532| H,-1.7550485414,2.5499307478,0.0016192188|H,-2.7328965454,-1.038641866 8,0.0050927093|H,-2.7328971454,1.0386403423,-0.0050918959||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=4.750e-009|RMSF=1.750e-006|D ipole=0.0971081,0.,-0.0000003|PG=C01 [X(C8H8)]||@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 14:35:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8562678742,-0.7290823349,-0.0039856081 C,0,0.6979957062,-1.4162040873,-0.0067582993 C,0,-0.6129956664,-0.743725103,-0.0015771197 C,0,-0.6129960965,0.7437248047,0.0015779327 C,0,0.6979948877,1.4162045474,0.006758683 C,0,1.8562674523,0.7290834658,0.0039858495 H,0,-1.7550470692,-2.5499317067,-0.0016186844 H,0,2.8235611572,-1.2286553124,-0.0074903244 H,0,0.6824475124,-2.506110775,-0.0126392093 C,0,-1.7430550931,-1.470502639,0.0006727099 C,0,-1.7430559434,1.470501686,-0.0006717665 H,0,0.6824460644,2.506111227,0.0126394512 H,0,2.8235604464,1.228657004,0.0074903532 H,0,-1.7550485414,2.5499307478,0.0016192188 H,0,-2.7328965454,-1.0386418668,0.0050927093 H,0,-2.7328971454,1.0386403423,-0.0050918959 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6778 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0068 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3153 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1658 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4952 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3391 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.156 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.098 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.746 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.156 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.746 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.098 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1658 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3391 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4952 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6778 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3153 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0068 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3825 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.6824 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.9351 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3825 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.6824 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 112.9351 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.018 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.996 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.979 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0973 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9055 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9055 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0916 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.2328 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.7398 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7881 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.2393 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.3282 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.6437 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.6437 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.3845 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.0316 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 179.9594 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.9973 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) -0.0117 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.2328 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.7881 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.7398 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 0.2393 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 179.9974 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -0.0117 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -0.0316 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) 179.9594 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.018 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 179.9791 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -179.996 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856268 -0.729082 -0.003986 2 6 0 0.697996 -1.416204 -0.006758 3 6 0 -0.612996 -0.743725 -0.001577 4 6 0 -0.612996 0.743725 0.001578 5 6 0 0.697995 1.416205 0.006759 6 6 0 1.856267 0.729083 0.003986 7 1 0 -1.755047 -2.549932 -0.001619 8 1 0 2.823561 -1.228655 -0.007490 9 1 0 0.682448 -2.506111 -0.012639 10 6 0 -1.743055 -1.470503 0.000673 11 6 0 -1.743056 1.470502 -0.000672 12 1 0 0.682446 2.506111 0.012639 13 1 0 2.823560 1.228657 0.007490 14 1 0 -1.755049 2.549931 0.001619 15 1 0 -2.732897 -1.038642 0.005093 16 1 0 -2.732897 1.038640 -0.005092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469308 1.473415 0.000000 4 C 2.875145 2.526670 1.487453 0.000000 5 C 2.438025 2.832441 2.526670 1.473415 0.000000 6 C 1.458188 2.438025 2.875145 2.469308 1.346751 7 H 4.044390 2.702366 2.136975 3.486038 4.663445 8 H 1.088688 2.133824 3.470607 3.962359 3.393158 9 H 2.129732 1.090033 2.187304 3.498544 3.922394 10 C 3.674895 2.441666 1.343594 2.485928 3.780455 11 C 4.218212 3.780455 2.485928 1.343594 2.441666 12 H 3.441600 3.922394 3.498544 2.187304 1.090033 13 H 2.183696 3.393158 3.962359 3.470607 2.133824 14 H 4.877865 4.663445 3.486038 2.136975 2.702366 15 H 4.599602 3.451625 2.140327 2.769625 4.218683 16 H 4.917853 4.218683 2.769625 2.140327 3.451625 6 7 8 9 10 6 C 0.000000 7 H 4.877865 0.000000 8 H 2.183696 4.765444 0.000000 9 H 3.441600 2.437913 2.493248 0.000000 10 C 4.218212 1.079498 4.573023 2.637371 0.000000 11 C 3.674895 4.020451 5.304667 4.657967 2.941005 12 H 2.129732 5.612945 4.305027 5.012286 4.657967 13 H 1.088688 5.936452 2.457358 4.305027 5.304667 14 H 4.044390 5.099863 5.936452 5.612945 4.020451 15 H 4.917853 1.800064 5.559720 3.717305 1.079958 16 H 4.599602 3.719416 6.001239 4.922387 2.697336 11 12 13 14 15 11 C 0.000000 12 H 2.637371 0.000000 13 H 4.573023 2.493248 0.000000 14 H 1.079498 2.437913 4.765444 0.000000 15 H 2.697336 4.922387 6.001239 3.719416 0.000000 16 H 1.079958 3.717305 5.559720 1.800064 2.077307 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 -1.848863 0.729091 -0.002187 2 6 0 -0.690591 1.416217 -0.003264 3 6 0 0.620401 0.743727 0.000258 4 6 0 0.620401 -0.743727 -0.000257 5 6 0 -0.690591 -1.416217 0.003264 6 6 0 -1.848863 -0.729091 0.002187 7 1 0 1.762453 2.549927 0.004673 8 1 0 -2.816156 1.228671 -0.004459 9 1 0 -0.675042 2.506135 -0.006456 10 6 0 1.750460 1.470496 0.004301 11 6 0 1.750460 -1.470496 -0.004301 12 1 0 -0.675042 -2.506135 0.006456 13 1 0 -2.816156 -1.228671 0.004459 14 1 0 1.762453 -2.549927 -0.004673 15 1 0 2.740302 1.038625 0.007655 16 1 0 2.740302 -1.038625 -0.007655 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179574 2.3558069 1.3601098 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 186.6670335017 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\xylylene.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) = 0.872904817023E-01 A.U. after 2 cycles NFock= 1 Conv=0.70D-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=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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 -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48380 Alpha occ. eigenvalues -- -0.44508 -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 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 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 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937887 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366009 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.138147 2 C -0.169428 3 C 0.062113 4 C 0.062113 5 C -0.169428 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150736 10 C -0.366009 11 C -0.366009 12 H 0.150736 13 H 0.146128 14 H 0.156403 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018692 3 C 0.062113 4 C 0.062113 5 C -0.018692 6 C 0.007981 10 C -0.051402 11 C -0.051402 APT charges: 1 1 C -0.153135 2 C -0.193723 3 C 0.072238 4 C 0.072238 5 C -0.193723 6 C -0.153135 7 H 0.221133 8 H 0.178364 9 H 0.172882 10 C -0.463327 11 C -0.463327 12 H 0.172882 13 H 0.178364 14 H 0.221133 15 H 0.165544 16 H 0.165544 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025229 2 C -0.020841 3 C 0.072238 4 C 0.072238 5 C -0.020841 6 C 0.025229 10 C -0.076650 11 C -0.076650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670335017D+02 E-N=-3.231310983049D+02 KE=-2.480823199377D+01 Exact polarizability: 107.318 0.000 101.901 0.000 0.083 13.024 Approx polarizability: 84.767 0.000 65.482 0.000 0.026 8.423 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 --- -0.6975 -0.1786 -0.0075 0.5647 2.2016 2.2681 Low frequencies --- 5.9247 194.4288 337.1203 Diagonal vibrational polarizability: 2.6944745 2.6605129 10.8003923 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 5.9232 194.4288 337.1203 Red. masses -- 3.1294 3.1732 2.5156 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 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 -0.41 0.00 0.00 -0.28 0.01 0.49 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 -- 386.2965 410.9367 419.8492 Red. masses -- 2.0942 2.2755 2.9207 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3205 2.1048 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 -0.13 -0.01 0.00 -0.47 0.47 -0.05 -0.01 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 -0.01 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 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 0.10 0.00 0.00 -0.45 0.22 0.02 -0.01 13 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 14 1 0.00 0.00 0.13 0.01 0.00 -0.47 -0.47 -0.05 -0.01 15 1 0.00 0.00 0.30 0.00 0.01 0.13 0.06 -0.32 0.00 16 1 0.00 0.00 -0.30 0.00 0.01 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5316 553.9544 576.4543 Red. masses -- 4.7283 6.8537 1.0732 Frc consts -- 0.6247 1.2391 0.2101 IR Inten -- 0.4062 0.8628 12.3109 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 -0.13 0.18 0.01 -0.16 -0.02 -0.01 0.00 0.00 0.43 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 -0.11 0.01 0.04 0.33 0.00 0.00 0.00 -0.25 10 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 -0.11 0.01 0.04 -0.33 0.00 0.00 0.00 -0.25 13 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 -0.11 14 1 0.13 0.18 0.01 -0.16 0.02 0.01 0.00 0.00 0.43 15 1 0.20 0.40 0.00 -0.17 -0.03 0.01 0.00 0.00 -0.48 16 1 -0.20 0.40 0.00 -0.17 0.03 -0.01 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 594.9859 707.7362 805.4842 Red. masses -- 1.1189 2.6660 1.2632 Frc consts -- 0.2334 0.7868 0.4829 IR Inten -- 0.0002 0.0002 73.0205 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 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 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 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 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 -- 817.6064 836.6657 895.7813 Red. masses -- 5.9938 3.4510 1.5248 Frc consts -- 2.3607 1.4233 0.7209 IR Inten -- 1.9394 0.7517 0.0002 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 -0.02 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 -0.05 0.02 -0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 0.21 0.01 -0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 0.21 0.01 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 -0.05 0.02 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.02 -0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 15 1 -0.22 -0.23 -0.01 0.03 -0.11 0.00 0.00 0.00 -0.10 16 1 0.22 -0.23 -0.01 0.03 0.11 0.00 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 951.4895 954.1749 958.9148 Red. masses -- 1.5681 1.5648 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9334 2.6767 0.0357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 8 1 -0.08 -0.05 0.00 0.08 0.16 0.00 0.00 0.00 -0.42 9 1 -0.05 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 11 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.05 -0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 -0.08 0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 14 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 15 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 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 -- 983.7658 1029.2108 1036.7995 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0012 187.9444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 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 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1369 1163.6181 1194.5561 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3480 16.1375 3.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 14 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 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 -- 1268.0721 1314.9766 1330.1140 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0113 7.4005 33.1739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 7 1 0.14 0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 9 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 10 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 12 1 0.67 0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 13 1 0.00 0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 14 1 -0.14 0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 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 -- 1354.6450 1378.1315 1414.9252 Red. masses -- 1.5154 1.7720 6.0126 Frc consts -- 1.6385 1.9828 7.0922 IR Inten -- 2.0687 4.0717 23.3442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 8 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 13 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 14 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 15 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 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 -- 1715.7535 1748.5705 1748.6489 Red. masses -- 10.1087 9.7326 9.4672 Frc consts -- 17.5329 17.5326 17.0560 IR Inten -- 0.3036 1.3470 0.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 2 6 0.40 0.18 0.00 0.07 0.07 0.00 0.22 0.11 0.00 3 6 -0.14 -0.08 0.00 0.36 0.31 0.00 0.32 0.18 0.00 4 6 -0.14 0.08 0.00 0.36 -0.31 0.00 -0.32 0.18 0.00 5 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 6 6 -0.31 0.30 0.00 -0.11 0.11 0.00 0.25 -0.14 0.00 7 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 8 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 9 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.04 0.11 0.00 10 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 11 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 12 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 13 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 14 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 15 1 0.03 -0.01 0.00 -0.18 0.09 0.00 -0.16 0.09 0.00 16 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.16 0.09 0.00 34 35 36 A A A Frequencies -- 1766.0064 2726.9566 2727.0270 Red. masses -- 9.7944 1.0956 1.0941 Frc consts -- 17.9976 4.8004 4.7941 IR Inten -- 0.0368 42.9054 37.5810 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 0.01 0.00 0.00 0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.12 0.00 0.04 0.46 0.00 0.04 0.47 0.00 8 1 0.04 -0.20 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 9 1 0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 10 6 -0.19 -0.12 0.00 0.04 -0.05 0.00 0.04 -0.05 0.00 11 6 0.19 -0.12 0.00 0.04 0.05 0.00 -0.04 -0.05 0.00 12 1 -0.10 -0.15 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 13 1 -0.04 -0.20 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 14 1 -0.02 -0.12 0.00 0.04 -0.46 0.00 -0.04 0.47 0.00 15 1 -0.10 0.04 0.00 -0.49 0.18 0.00 -0.49 0.18 0.00 16 1 0.10 0.04 0.00 -0.49 -0.18 0.00 0.49 0.18 0.00 37 38 39 A A A Frequencies -- 2744.9772 2748.5920 2755.6085 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5309 39.1360 98.2995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 9 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 13 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 14 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 15 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 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 -- 2764.4272 2781.9094 2788.6750 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4140 238.8673 115.3016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 8 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -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 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83440 766.081981326.90850 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00002 Z 0.00000 0.00002 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): 3.21796 2.35581 1.36011 Zero-point vibrational energy 325781.6 (Joules/Mol) 77.86368 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.52 279.74 485.04 555.79 591.25 (Kelvin) 604.07 681.31 797.02 829.39 856.05 1018.27 1158.91 1176.35 1203.77 1288.83 1368.98 1372.84 1379.66 1415.42 1480.80 1491.72 1581.41 1674.18 1718.70 1824.47 1891.96 1913.73 1949.03 1982.82 2035.76 2468.58 2515.80 2515.91 2540.89 3923.48 3923.58 3949.41 3954.61 3964.70 3977.39 4002.54 4012.28 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090776 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178066 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.103 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.431 Vibration 1 0.593 1.987 9.052 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 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 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.176239D-41 -41.753898 -96.141903 Total V=0 0.209174D+16 15.320508 35.276774 Vib (Bot) 0.156273D-54 -54.806117 -126.195749 Vib (Bot) 1 0.349843D+02 1.543873 3.554900 Vib (Bot) 2 0.102770D+01 0.011867 0.027324 Vib (Bot) 3 0.551797D+00 -0.258221 -0.594575 Vib (Bot) 4 0.465978D+00 -0.331635 -0.763618 Vib (Bot) 5 0.430232D+00 -0.366297 -0.843430 Vib (Bot) 6 0.418268D+00 -0.378545 -0.871632 Vib (Bot) 7 0.355143D+00 -0.449596 -1.035234 Vib (Bot) 8 0.282219D+00 -0.549414 -1.265073 Vib (Bot) 9 0.265282D+00 -0.576292 -1.326962 Vib (Bot) 10 0.252257D+00 -0.598157 -1.377307 Vib (V=0) 0.185477D+03 2.268289 5.222929 Vib (V=0) 1 0.354879D+02 1.550080 3.569192 Vib (V=0) 2 0.164288D+01 0.215605 0.496449 Vib (V=0) 3 0.124463D+01 0.095042 0.218842 Vib (V=0) 4 0.118347D+01 0.073158 0.168453 Vib (V=0) 5 0.115962D+01 0.064316 0.148093 Vib (V=0) 6 0.115188D+01 0.061407 0.141396 Vib (V=0) 7 0.111329D+01 0.046609 0.107321 Vib (V=0) 8 0.107415D+01 0.031065 0.071529 Vib (V=0) 9 0.106602D+01 0.027764 0.063929 Vib (V=0) 10 0.106003D+01 0.025318 0.058297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270285D+06 5.431822 12.507232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001235 0.000000874 0.000000291 2 6 0.000003549 -0.000001330 -0.000000027 3 6 -0.000003408 -0.000004086 -0.000000361 4 6 -0.000003407 0.000004085 0.000000352 5 6 0.000003548 0.000001331 0.000000044 6 6 -0.000001234 -0.000000875 -0.000000295 7 1 0.000000895 -0.000000326 0.000000256 8 1 -0.000000282 0.000000121 -0.000000693 9 1 -0.000000259 0.000000820 0.000000331 10 6 -0.000000281 0.000004971 -0.000000192 11 6 -0.000000281 -0.000004970 0.000000146 12 1 -0.000000259 -0.000000820 -0.000000329 13 1 -0.000000282 -0.000000121 0.000000693 14 1 0.000000895 0.000000326 -0.000000236 15 1 0.000001021 0.000000244 -0.000000235 16 1 0.000001020 -0.000000244 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004971 RMS 0.000001750 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004019 RMS 0.000001249 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 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18514 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27962 0.28032 0.28087 0.37883 Eigenvalues --- 0.38725 0.39902 0.42610 0.66343 0.71790 Eigenvalues --- 0.75015 0.76600 Angle between quadratic step and forces= 88.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00330685 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 0.00000 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 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 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.10623 0.00000 0.00000 0.00001 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A5 2.12049 0.00000 0.00000 0.00000 0.00001 2.12050 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00000 0.00001 0.00000 2.04476 A8 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A9 2.14232 0.00000 0.00000 -0.00002 -0.00002 2.14231 A10 2.04476 0.00000 0.00000 0.00001 0.00000 2.04476 A11 2.14232 0.00000 0.00000 -0.00002 -0.00002 2.14231 A12 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A13 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00000 0.00001 2.12050 A16 2.10623 0.00000 0.00000 0.00001 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A20 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97109 0.00000 0.00000 0.00001 0.00001 1.97110 A22 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97109 0.00000 0.00000 0.00001 0.00001 1.97110 D1 -0.00031 0.00000 0.00000 0.00025 0.00025 -0.00006 D2 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D3 3.14123 0.00000 0.00000 0.00030 0.00030 3.14152 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 -0.00170 0.00000 0.00000 0.00134 0.00134 -0.00036 D6 3.13994 0.00000 0.00000 0.00130 0.00130 3.14124 D7 3.13994 0.00000 0.00000 0.00130 0.00130 3.14124 D8 -0.00160 0.00000 0.00000 0.00126 0.00126 -0.00034 D9 0.00406 0.00000 0.00000 -0.00322 -0.00322 0.00085 D10 -3.13705 0.00000 0.00000 -0.00360 -0.00360 -3.14065 D11 -3.13789 0.00000 0.00000 -0.00293 -0.00293 -3.14082 D12 0.00418 0.00000 0.00000 -0.00331 -0.00331 0.00087 D13 -0.00573 0.00000 0.00000 0.00453 0.00453 -0.00119 D14 3.13537 0.00000 0.00000 0.00492 0.00492 3.14030 D15 3.13537 0.00000 0.00000 0.00492 0.00492 3.14030 D16 -0.00671 0.00000 0.00000 0.00531 0.00531 -0.00140 D17 -0.00055 0.00000 0.00000 0.00044 0.00044 -0.00011 D18 3.14088 0.00000 0.00000 0.00056 0.00056 3.14145 D19 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D20 -0.00020 0.00000 0.00000 0.00016 0.00016 -0.00004 D21 0.00406 0.00000 0.00000 -0.00322 -0.00322 0.00085 D22 -3.13789 0.00000 0.00000 -0.00293 -0.00293 -3.14082 D23 -3.13705 0.00000 0.00000 -0.00360 -0.00360 -3.14065 D24 0.00418 0.00000 0.00000 -0.00331 -0.00331 0.00087 D25 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D26 -0.00020 0.00000 0.00000 0.00016 0.00016 -0.00004 D27 -0.00055 0.00000 0.00000 0.00044 0.00044 -0.00011 D28 3.14088 0.00000 0.00000 0.00056 0.00056 3.14145 D29 -0.00031 0.00000 0.00000 0.00025 0.00025 -0.00006 D30 3.14123 0.00000 0.00000 0.00030 0.00030 3.14152 D31 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D32 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.011571 0.001800 NO RMS Displacement 0.003307 0.001200 NO Predicted change in Energy=-1.849262D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,15) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6778 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0068 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3153 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1658 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4952 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.156 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.098 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.746 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.156 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.746 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.098 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1658 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3391 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4952 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6778 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3153 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0068 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3825 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.6824 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9351 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3825 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.6824 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9351 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.018 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.996 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.979 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0973 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9055 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9055 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0916 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2328 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.7398 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.7881 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.2393 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3282 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.6437 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.6437 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.3845 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.0316 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 179.9594 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.9973 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) -0.0117 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2328 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.7881 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.7398 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.2393 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 179.9974 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -0.0117 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.0316 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 179.9594 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.018 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.9791 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -179.996 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RPM6|ZDO|C8H8|DK1814|09-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.8562678742,-0.7290823349,-0.0039856081|C,0.697 9957062,-1.4162040873,-0.0067582993|C,-0.6129956664,-0.743725103,-0.00 15771197|C,-0.6129960965,0.7437248047,0.0015779327|C,0.6979948877,1.41 62045474,0.006758683|C,1.8562674523,0.7290834658,0.0039858495|H,-1.755 0470692,-2.5499317067,-0.0016186844|H,2.8235611572,-1.2286553124,-0.00 74903244|H,0.6824475124,-2.506110775,-0.0126392093|C,-1.7430550931,-1. 470502639,0.0006727099|C,-1.7430559434,1.470501686,-0.0006717665|H,0.6 824460644,2.506111227,0.0126394512|H,2.8235604464,1.228657004,0.007490 3532|H,-1.7550485414,2.5499307478,0.0016192188|H,-2.7328965454,-1.0386 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29,-0.00000089,0.00000033,-0.00000026,0.00000028,-0.00000012,0.0000006 9,0.00000026,-0.00000082,-0.00000033,0.00000028,-0.00000497,0.00000019 ,0.00000028,0.00000497,-0.00000015,0.00000026,0.00000082,0.00000033,0. 00000028,0.00000012,-0.00000069,-0.00000089,-0.00000033,0.00000024,-0. 00000102,-0.00000024,0.00000024,-0.00000102,0.00000024,-0.00000025|||@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 14:35:08 2017.