Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11508. 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 12-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_React1_OPT_ PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.40162 1.25337 0. C -2.54287 1.93665 0.3455 C -2.54289 3.39649 0.34552 C -1.40169 4.07979 -0.00001 H -3.67074 0.16322 0.93172 H -0.70922 1.57424 -0.77252 C -3.68847 1.25296 0.93196 C -3.68848 4.08012 0.93206 H -1.28531 5.13214 0.23252 C -4.73965 3.39051 1.4373 C -4.73964 1.94253 1.43725 H -3.67074 5.16987 0.93193 H -5.60639 3.89833 1.85915 H -5.60638 1.43467 1.85906 H -1.28521 0.20102 0.23256 H -0.70927 3.75888 -0.77249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 estimate D2E/DX2 ! ! R2 R(1,6) 1.0859 estimate D2E/DX2 ! ! R3 R(1,15) 1.084 estimate D2E/DX2 ! ! R4 R(2,3) 1.4598 estimate D2E/DX2 ! ! R5 R(2,7) 1.4573 estimate D2E/DX2 ! ! R6 R(3,4) 1.3743 estimate D2E/DX2 ! ! R7 R(3,8) 1.4573 estimate D2E/DX2 ! ! R8 R(4,9) 1.084 estimate D2E/DX2 ! ! R9 R(4,16) 1.0859 estimate D2E/DX2 ! ! R10 R(5,7) 1.0899 estimate D2E/DX2 ! ! R11 R(7,11) 1.3549 estimate D2E/DX2 ! ! R12 R(8,10) 1.3549 estimate D2E/DX2 ! ! R13 R(8,12) 1.0899 estimate D2E/DX2 ! ! R14 R(10,11) 1.448 estimate D2E/DX2 ! ! R15 R(10,13) 1.0895 estimate D2E/DX2 ! ! R16 R(11,14) 1.0895 estimate D2E/DX2 ! ! A1 A(2,1,6) 124.1555 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.1915 estimate D2E/DX2 ! ! A3 A(6,1,15) 111.7784 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8147 estimate D2E/DX2 ! ! A5 A(1,2,7) 121.3808 estimate D2E/DX2 ! ! A6 A(3,2,7) 117.9775 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8144 estimate D2E/DX2 ! ! A8 A(2,3,8) 117.9771 estimate D2E/DX2 ! ! A9 A(4,3,8) 121.3814 estimate D2E/DX2 ! ! A10 A(3,4,9) 121.1921 estimate D2E/DX2 ! ! A11 A(3,4,16) 124.1549 estimate D2E/DX2 ! ! A12 A(9,4,16) 111.7795 estimate D2E/DX2 ! ! A13 A(2,7,5) 117.1425 estimate D2E/DX2 ! ! A14 A(2,7,11) 121.4125 estimate D2E/DX2 ! ! A15 A(5,7,11) 121.4376 estimate D2E/DX2 ! ! A16 A(3,8,10) 121.4126 estimate D2E/DX2 ! ! A17 A(3,8,12) 117.1424 estimate D2E/DX2 ! ! A18 A(10,8,12) 121.4375 estimate D2E/DX2 ! ! A19 A(8,10,11) 120.594 estimate D2E/DX2 ! ! A20 A(8,10,13) 121.6236 estimate D2E/DX2 ! ! A21 A(11,10,13) 117.7817 estimate D2E/DX2 ! ! A22 A(7,11,10) 120.594 estimate D2E/DX2 ! ! A23 A(7,11,14) 121.6237 estimate D2E/DX2 ! ! A24 A(10,11,14) 117.7817 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -36.8385 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 153.7852 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 163.9538 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -5.4226 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0023 estimate D2E/DX2 ! ! D6 D(1,2,3,8) -169.7306 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 169.7363 estimate D2E/DX2 ! ! D8 D(7,2,3,8) 0.0034 estimate D2E/DX2 ! ! D9 D(1,2,7,5) -9.9703 estimate D2E/DX2 ! ! D10 D(1,2,7,11) 171.0131 estimate D2E/DX2 ! ! D11 D(3,2,7,5) -179.5351 estimate D2E/DX2 ! ! D12 D(3,2,7,11) 1.4482 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -163.9571 estimate D2E/DX2 ! ! D14 D(2,3,4,16) 36.8314 estimate D2E/DX2 ! ! D15 D(8,3,4,9) 5.418 estimate D2E/DX2 ! ! D16 D(8,3,4,16) -153.7935 estimate D2E/DX2 ! ! D17 D(2,3,8,10) -1.4536 estimate D2E/DX2 ! ! D18 D(2,3,8,12) 179.5298 estimate D2E/DX2 ! ! D19 D(4,3,8,10) -171.0173 estimate D2E/DX2 ! ! D20 D(4,3,8,12) 9.9662 estimate D2E/DX2 ! ! D21 D(2,7,11,10) -1.4875 estimate D2E/DX2 ! ! D22 D(2,7,11,14) 178.8027 estimate D2E/DX2 ! ! D23 D(5,7,11,10) 179.5381 estimate D2E/DX2 ! ! D24 D(5,7,11,14) -0.1717 estimate D2E/DX2 ! ! D25 D(3,8,10,11) 1.4897 estimate D2E/DX2 ! ! D26 D(3,8,10,13) -178.8007 estimate D2E/DX2 ! ! D27 D(12,8,10,11) -179.5361 estimate D2E/DX2 ! ! D28 D(12,8,10,13) 0.1736 estimate D2E/DX2 ! ! D29 D(8,10,11,7) -0.0002 estimate D2E/DX2 ! ! D30 D(8,10,11,14) 179.7205 estimate D2E/DX2 ! ! D31 D(13,10,11,7) -179.7208 estimate D2E/DX2 ! ! D32 D(13,10,11,14) -0.0001 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 -1.401617 1.253369 0.000000 2 6 0 -2.542868 1.936646 0.345502 3 6 0 -2.542888 3.396490 0.345519 4 6 0 -1.401687 4.079786 -0.000008 5 1 0 -3.670738 0.163216 0.931715 6 1 0 -0.709223 1.574242 -0.772516 7 6 0 -3.688465 1.252964 0.931955 8 6 0 -3.688475 4.080119 0.932060 9 1 0 -1.285310 5.132142 0.232517 10 6 0 -4.739647 3.390511 1.437299 11 6 0 -4.739641 1.942527 1.437247 12 1 0 -3.670743 5.169866 0.931928 13 1 0 -5.606393 3.898329 1.859147 14 1 0 -5.606383 1.434672 1.859061 15 1 0 -1.285213 0.201019 0.232560 16 1 0 -0.709266 3.758877 -0.772486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374297 0.000000 3 C 2.452519 1.459844 0.000000 4 C 2.826417 2.452493 1.374271 0.000000 5 H 2.684294 2.181924 3.474152 4.621279 0.000000 6 H 1.085887 2.177970 2.816544 2.711831 3.696751 7 C 2.469456 1.457306 2.500192 3.753509 1.089892 8 C 3.753528 2.500188 1.457309 2.469443 3.916943 9 H 3.887476 3.435901 2.146336 1.084004 5.556021 10 C 4.216118 2.851593 2.453114 3.699044 3.437094 11 C 3.699057 2.453111 2.851596 4.216102 2.136367 12 H 4.621295 3.474149 2.181925 2.684287 5.006650 13 H 5.303997 3.940115 3.453690 4.600971 4.307895 14 H 4.600982 3.453688 3.940119 5.303983 2.494653 15 H 1.084009 2.146358 3.435919 3.887478 2.486157 16 H 2.711762 2.816473 2.177941 1.085888 4.960181 6 7 8 9 10 6 H 0.000000 7 C 3.447365 0.000000 8 C 4.249817 2.827155 0.000000 9 H 3.741740 4.616534 2.715017 0.000000 10 C 4.942310 2.435049 1.354913 4.051817 0.000000 11 C 4.611177 1.354913 2.435049 4.853599 1.447984 12 H 4.960266 3.916942 1.089891 2.486139 2.136366 13 H 6.025720 3.396482 2.137977 4.779119 1.089534 14 H 5.561192 2.137979 3.396482 5.915116 2.180463 15 H 1.796576 2.715025 4.616534 4.931123 4.853593 16 H 2.184635 4.249747 3.447370 1.796584 4.611162 11 12 13 14 15 11 C 0.000000 12 H 3.437093 0.000000 13 H 2.180463 2.494651 0.000000 14 H 1.089535 4.307894 2.463657 0.000000 15 H 4.051814 5.556016 5.915106 4.779112 0.000000 16 H 4.942264 3.696791 5.561186 6.025672 3.741682 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 -1.778326 -1.413192 -0.076051 2 6 0 -0.595976 -0.729909 0.078434 3 6 0 -0.595960 0.729935 0.078444 4 6 0 -1.778283 1.413225 -0.075981 5 1 0 0.673198 -2.503331 0.007978 6 1 0 -2.727183 -1.092330 0.343315 7 6 0 0.689449 -1.413583 0.015063 8 6 0 0.689483 1.413572 0.015006 9 1 0 -1.788729 2.465584 -0.335780 10 6 0 1.855436 0.723972 -0.013175 11 6 0 1.855418 -0.724012 -0.013148 12 1 0 0.673259 2.503319 0.007847 13 1 0 2.818978 1.231796 -0.041187 14 1 0 2.818949 -1.231861 -0.041143 15 1 0 -1.788769 -2.465539 -0.335919 16 1 0 -2.727145 1.092305 0.343332 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3169140 2.3230610 1.3718533 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 186.8102758481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106942552176 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0043 ********************************************************************** 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 -- -1.08996 -1.00498 -0.98004 -0.89099 -0.83413 Alpha occ. eigenvalues -- -0.76525 -0.71680 -0.62513 -0.59725 -0.58332 Alpha occ. eigenvalues -- -0.52485 -0.52336 -0.49809 -0.49733 -0.47524 Alpha occ. eigenvalues -- -0.45028 -0.42742 -0.38854 -0.38467 -0.30678 Alpha virt. eigenvalues -- -0.03181 0.03681 0.03781 0.09570 0.14755 Alpha virt. eigenvalues -- 0.15062 0.16477 0.17296 0.18875 0.19745 Alpha virt. eigenvalues -- 0.19854 0.21281 0.21592 0.22075 0.22186 Alpha virt. eigenvalues -- 0.22525 0.22666 0.22996 0.23074 0.24088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.354298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.945776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.945781 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.354293 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848483 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840355 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169379 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169372 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851203 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.136802 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136796 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848484 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 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 0.853711 0.000000 0.000000 0.000000 14 H 0.000000 0.853711 0.000000 0.000000 15 H 0.000000 0.000000 0.851204 0.000000 16 H 0.000000 0.000000 0.000000 0.840354 Mulliken charges: 1 1 C -0.354298 2 C 0.054224 3 C 0.054219 4 C -0.354293 5 H 0.151517 6 H 0.159645 7 C -0.169379 8 C -0.169372 9 H 0.148797 10 C -0.136802 11 C -0.136796 12 H 0.151516 13 H 0.146289 14 H 0.146289 15 H 0.148796 16 H 0.159646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045857 2 C 0.054224 3 C 0.054219 4 C -0.045849 7 C -0.017862 8 C -0.017856 10 C 0.009488 11 C 0.009493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3725 Y= 0.0000 Z= 0.3878 Tot= 0.5378 N-N= 1.868102758481D+02 E-N=-3.235025419654D+02 KE=-2.477528191318D+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 -0.037178133 -0.005554286 -0.015196189 2 6 0.037150755 -0.021568064 -0.004702882 3 6 0.037130811 0.021554306 -0.004695157 4 6 -0.037155973 0.005561485 -0.015200214 5 1 -0.000047417 0.000196827 -0.000229595 6 1 0.004462271 0.006406065 0.014537714 7 6 -0.008751964 -0.000935611 0.006944771 8 6 -0.008753612 0.000934613 0.006942233 9 1 0.000587629 -0.002232477 0.000543946 10 6 0.003650349 0.008967356 -0.001504218 11 6 0.003648998 -0.008967198 -0.001505709 12 1 -0.000047811 -0.000196300 -0.000230479 13 1 0.000128204 -0.000264998 -0.000390965 14 1 0.000128188 0.000265155 -0.000391925 15 1 0.000585695 0.002235274 0.000543605 16 1 0.004462011 -0.006402147 0.014535065 ------------------------------------------------------------------- Cartesian Forces: Max 0.037178133 RMS 0.012925359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028187650 RMS 0.007077122 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 --- 0.01321 0.01604 0.01709 0.01844 0.01920 Eigenvalues --- 0.02037 0.02084 0.02188 0.02386 0.02429 Eigenvalues --- 0.02429 0.02775 0.02776 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21996 0.22410 0.24261 0.24418 Eigenvalues --- 0.24681 0.34825 0.34825 0.34866 0.34867 Eigenvalues --- 0.35292 0.35292 0.35378 0.35514 0.35515 Eigenvalues --- 0.35770 0.37209 0.38094 0.50160 0.50165 Eigenvalues --- 0.51554 0.53177 RFO step: Lambda=-2.24015816D-02 EMin= 1.32055223D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05235564 RMS(Int)= 0.01704386 Iteration 2 RMS(Cart)= 0.01525629 RMS(Int)= 0.00303336 Iteration 3 RMS(Cart)= 0.00060699 RMS(Int)= 0.00298587 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00298587 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00298587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59705 -0.02819 0.00000 -0.05379 -0.05379 2.54325 R2 2.05203 -0.00560 0.00000 -0.01493 -0.01493 2.03710 R3 2.04848 -0.00199 0.00000 -0.00527 -0.00527 2.04321 R4 2.75871 0.02186 0.00000 0.05674 0.05695 2.81566 R5 2.75391 0.00747 0.00000 0.01936 0.01946 2.77337 R6 2.59700 -0.02816 0.00000 -0.05373 -0.05373 2.54326 R7 2.75391 0.00747 0.00000 0.01937 0.01946 2.77338 R8 2.04847 -0.00199 0.00000 -0.00526 -0.00526 2.04321 R9 2.05203 -0.00560 0.00000 -0.01493 -0.01493 2.03710 R10 2.05960 -0.00020 0.00000 -0.00053 -0.00053 2.05906 R11 2.56041 -0.00498 0.00000 -0.00922 -0.00933 2.55109 R12 2.56041 -0.00498 0.00000 -0.00922 -0.00933 2.55109 R13 2.05960 -0.00020 0.00000 -0.00053 -0.00053 2.05906 R14 2.73629 0.00606 0.00000 0.01390 0.01369 2.74999 R15 2.05892 -0.00038 0.00000 -0.00102 -0.00102 2.05790 R16 2.05892 -0.00038 0.00000 -0.00102 -0.00102 2.05791 A1 2.16692 0.00109 0.00000 0.02448 0.01429 2.18121 A2 2.11519 0.00171 0.00000 0.02795 0.01775 2.13294 A3 1.95090 0.00112 0.00000 0.02573 0.01551 1.96641 A4 2.09116 0.01274 0.00000 0.04997 0.04916 2.14032 A5 2.11849 -0.00834 0.00000 -0.02831 -0.02937 2.08912 A6 2.05910 -0.00398 0.00000 -0.01077 -0.01094 2.04816 A7 2.09116 0.01274 0.00000 0.04998 0.04917 2.14033 A8 2.05909 -0.00398 0.00000 -0.01077 -0.01094 2.04814 A9 2.11850 -0.00834 0.00000 -0.02831 -0.02937 2.08913 A10 2.11520 0.00171 0.00000 0.02795 0.01775 2.13295 A11 2.16691 0.00109 0.00000 0.02448 0.01428 2.18120 A12 1.95092 0.00112 0.00000 0.02571 0.01549 1.96641 A13 2.04452 -0.00109 0.00000 -0.00386 -0.00398 2.04054 A14 2.11905 0.00207 0.00000 0.00705 0.00725 2.12630 A15 2.11949 -0.00099 0.00000 -0.00328 -0.00338 2.11610 A16 2.11905 0.00207 0.00000 0.00705 0.00725 2.12630 A17 2.04452 -0.00109 0.00000 -0.00386 -0.00398 2.04054 A18 2.11948 -0.00099 0.00000 -0.00328 -0.00339 2.11610 A19 2.10476 0.00193 0.00000 0.00408 0.00393 2.10870 A20 2.12273 -0.00086 0.00000 -0.00143 -0.00143 2.12130 A21 2.05568 -0.00107 0.00000 -0.00257 -0.00256 2.05312 A22 2.10476 0.00193 0.00000 0.00408 0.00393 2.10870 A23 2.12273 -0.00086 0.00000 -0.00143 -0.00143 2.12130 A24 2.05568 -0.00107 0.00000 -0.00257 -0.00256 2.05312 D1 -0.64295 0.01416 0.00000 0.30278 0.30346 -0.33949 D2 2.68406 0.01189 0.00000 0.23450 0.23446 2.91852 D3 2.86153 0.00018 0.00000 0.02420 0.02423 2.88577 D4 -0.09464 -0.00208 0.00000 -0.04409 -0.04476 -0.13940 D5 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D6 -2.96236 -0.00165 0.00000 -0.06386 -0.06534 -3.02770 D7 2.96246 0.00165 0.00000 0.06386 0.06533 3.02779 D8 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D9 -0.17401 0.00262 0.00000 0.05081 0.04972 -0.12429 D10 2.98474 0.00288 0.00000 0.05702 0.05593 3.04068 D11 -3.13348 -0.00134 0.00000 -0.02257 -0.02204 3.12766 D12 0.02528 -0.00107 0.00000 -0.01636 -0.01583 0.00945 D13 -2.86159 -0.00018 0.00000 -0.02420 -0.02423 -2.88582 D14 0.64283 -0.01416 0.00000 -0.30272 -0.30340 0.33943 D15 0.09456 0.00208 0.00000 0.04412 0.04479 0.13935 D16 -2.68420 -0.01189 0.00000 -0.23441 -0.23438 -2.91859 D17 -0.02537 0.00107 0.00000 0.01638 0.01585 -0.00952 D18 3.13339 0.00134 0.00000 0.02259 0.02206 -3.12774 D19 -2.98481 -0.00288 0.00000 -0.05702 -0.05594 -3.04075 D20 0.17394 -0.00262 0.00000 -0.05081 -0.04973 0.12422 D21 -0.02596 0.00102 0.00000 0.01658 0.01617 -0.00980 D22 3.12070 0.00005 0.00000 -0.00205 -0.00218 3.11851 D23 3.13353 0.00129 0.00000 0.02305 0.02264 -3.12701 D24 -0.00300 0.00032 0.00000 0.00443 0.00430 0.00130 D25 0.02600 -0.00102 0.00000 -0.01659 -0.01618 0.00982 D26 -3.12066 -0.00005 0.00000 0.00204 0.00217 -3.11849 D27 -3.13350 -0.00129 0.00000 -0.02306 -0.02266 3.12703 D28 0.00303 -0.00032 0.00000 -0.00444 -0.00430 -0.00127 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.13671 0.00093 0.00000 0.01793 0.01766 -3.12881 D31 -3.13672 -0.00093 0.00000 -0.01792 -0.01765 3.12882 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.028188 0.000450 NO RMS Force 0.007077 0.000300 NO Maximum Displacement 0.205309 0.001800 NO RMS Displacement 0.064273 0.001200 NO Predicted change in Energy=-1.517844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453991 1.195868 -0.050311 2 6 0 -2.516352 1.921570 0.344666 3 6 0 -2.516366 3.411551 0.344687 4 6 0 -1.454035 4.137290 -0.050323 5 1 0 -3.677424 0.157788 0.918962 6 1 0 -0.647773 1.564116 -0.663871 7 6 0 -3.678664 1.247282 0.934778 8 6 0 -3.678670 4.085789 0.934877 9 1 0 -1.365812 5.193413 0.163813 10 6 0 -4.717273 3.394130 1.449999 11 6 0 -4.717271 1.938900 1.449947 12 1 0 -3.677427 5.175285 0.919159 13 1 0 -5.586973 3.899228 1.867625 14 1 0 -5.586969 1.433769 1.867536 15 1 0 -1.365746 0.139750 0.163845 16 1 0 -0.647814 3.769047 -0.663889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345831 0.000000 3 C 2.488758 1.489981 0.000000 4 C 2.941422 2.488765 1.345837 0.000000 5 H 2.638324 2.188340 3.502117 4.660409 0.000000 6 H 1.077985 2.153256 2.814578 2.765452 3.696202 7 C 2.433559 1.467605 2.526500 3.777769 1.089610 8 C 3.777756 2.526495 1.467608 2.433572 3.928034 9 H 4.004247 3.472954 2.128737 1.081218 5.592077 10 C 4.210973 2.869538 2.462927 3.667694 3.440523 11 C 3.667678 2.462923 2.869544 4.210990 2.129692 12 H 4.660397 3.502113 2.188341 2.638333 5.017497 13 H 5.297940 3.957176 3.462051 4.562496 4.306357 14 H 4.562482 3.462047 3.957183 5.297958 2.484811 15 H 1.081219 2.128726 3.472940 4.004246 2.431950 16 H 2.765439 2.814568 2.153257 1.077988 4.972439 6 7 8 9 10 6 H 0.000000 7 C 3.441274 0.000000 8 C 4.254547 2.838507 0.000000 9 H 3.791100 4.638493 2.677813 0.000000 10 C 4.937432 2.439901 1.349977 4.015468 0.000000 11 C 4.601033 1.349977 2.439902 4.845438 1.455230 12 H 4.972457 3.928034 1.089610 2.431962 2.129691 13 H 6.021372 3.397744 2.132238 4.732450 1.088996 14 H 5.551637 2.132240 3.397745 5.903877 2.184885 15 H 1.797058 2.677789 4.638462 5.053663 4.845401 16 H 2.204931 4.254537 3.441289 1.797062 4.601041 11 12 13 14 15 11 C 0.000000 12 H 3.440523 0.000000 13 H 2.184885 2.484808 0.000000 14 H 1.088996 4.306357 2.465459 0.000000 15 H 4.015435 5.592046 5.903837 4.732417 0.000000 16 H 4.937430 3.696228 5.551648 6.021370 3.791090 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 -1.747263 -1.470727 -0.037148 2 6 0 -0.617606 -0.744995 0.054775 3 6 0 -0.617625 0.744986 0.054779 4 6 0 -1.747308 1.470696 -0.037084 5 1 0 0.677461 -2.508742 0.025999 6 1 0 -2.737431 -1.102507 0.177410 7 6 0 0.685250 -1.419247 0.012209 8 6 0 0.685222 1.419259 0.012155 9 1 0 -1.736609 2.526822 -0.268420 10 6 0 1.844257 0.727632 -0.014845 11 6 0 1.844272 -0.727598 -0.014816 12 1 0 0.677413 2.508755 0.025882 13 1 0 2.808964 1.232756 -0.025007 14 1 0 2.808989 -1.232703 -0.024957 15 1 0 -1.736520 -2.526841 -0.268536 16 1 0 -2.737460 1.102424 0.177470 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2052031 2.3656981 1.3634841 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 186.6735999661 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_React1_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000578 -0.000011 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.923368050696E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005154331 -0.002792353 -0.005885500 2 6 0.006737819 0.003041313 0.000862585 3 6 0.006741262 -0.003035738 0.000861355 4 6 -0.005159986 0.002786426 -0.005882871 5 1 0.000519742 -0.000084283 0.000058643 6 1 0.002602591 0.002947053 0.005447807 7 6 -0.005217697 0.001949875 0.003157032 8 6 -0.005215135 -0.001949956 0.003154586 9 1 -0.000719489 0.000666502 -0.002920501 10 6 0.001292658 0.003026524 -0.001077636 11 6 0.001292177 -0.003026612 -0.001078118 12 1 0.000519535 0.000084372 0.000058021 13 1 -0.000060448 -0.000533403 0.000359851 14 1 -0.000060560 0.000533448 0.000359287 15 1 -0.000719140 -0.000667560 -0.002921659 16 1 0.002601001 -0.002945608 0.005447118 ------------------------------------------------------------------- Cartesian Forces: Max 0.006741262 RMS 0.003113682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006373800 RMS 0.001856869 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= -1.46D-02 DEPred=-1.52D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 5.0454D-01 1.7540D+00 Trust test= 9.62D-01 RLast= 5.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01321 0.01552 0.01682 0.01836 0.01869 Eigenvalues --- 0.02028 0.02077 0.02084 0.02186 0.02385 Eigenvalues --- 0.02429 0.02447 0.03259 0.15992 0.15996 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16005 0.22000 0.22304 0.24375 0.24764 Eigenvalues --- 0.25644 0.34825 0.34825 0.34864 0.34867 Eigenvalues --- 0.35019 0.35292 0.35311 0.35514 0.35515 Eigenvalues --- 0.35785 0.37435 0.38406 0.49363 0.50162 Eigenvalues --- 0.51603 0.53188 RFO step: Lambda=-5.04091667D-03 EMin= 1.32087810D-02 Quartic linear search produced a step of 0.41975. Iteration 1 RMS(Cart)= 0.07149045 RMS(Int)= 0.01124917 Iteration 2 RMS(Cart)= 0.01074870 RMS(Int)= 0.00161173 Iteration 3 RMS(Cart)= 0.00024972 RMS(Int)= 0.00159455 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00159455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54325 -0.00132 -0.02258 0.01269 -0.00989 2.53336 R2 2.03710 -0.00015 -0.00627 0.00404 -0.00222 2.03487 R3 2.04321 0.00001 -0.00221 0.00168 -0.00053 2.04268 R4 2.81566 -0.00245 0.02391 -0.02679 -0.00243 2.81323 R5 2.77337 0.00379 0.00817 0.00770 0.01607 2.78944 R6 2.54326 -0.00133 -0.02255 0.01264 -0.00991 2.53335 R7 2.77338 0.00378 0.00817 0.00769 0.01606 2.78944 R8 2.04321 0.00001 -0.00221 0.00168 -0.00053 2.04267 R9 2.03710 -0.00015 -0.00627 0.00404 -0.00223 2.03487 R10 2.05906 0.00008 -0.00022 0.00049 0.00027 2.05933 R11 2.55109 -0.00222 -0.00391 -0.00272 -0.00687 2.54422 R12 2.55109 -0.00222 -0.00391 -0.00272 -0.00687 2.54422 R13 2.05906 0.00008 -0.00022 0.00049 0.00027 2.05933 R14 2.74999 0.00055 0.00575 -0.00203 0.00327 2.75325 R15 2.05790 -0.00006 -0.00043 0.00008 -0.00035 2.05755 R16 2.05791 -0.00006 -0.00043 0.00008 -0.00035 2.05755 A1 2.18121 -0.00220 0.00600 -0.01909 -0.01825 2.16296 A2 2.13294 0.00196 0.00745 0.01450 0.01679 2.14973 A3 1.96641 0.00041 0.00651 0.00273 0.00408 1.97049 A4 2.14032 -0.00045 0.02064 -0.01431 0.00418 2.14450 A5 2.08912 0.00148 -0.01233 0.02094 0.00645 2.09557 A6 2.04816 -0.00085 -0.00459 -0.00019 -0.00520 2.04295 A7 2.14033 -0.00045 0.02064 -0.01431 0.00418 2.14450 A8 2.04814 -0.00085 -0.00459 -0.00018 -0.00519 2.04295 A9 2.08913 0.00148 -0.01233 0.02094 0.00644 2.09557 A10 2.13295 0.00196 0.00745 0.01449 0.01678 2.14973 A11 2.18120 -0.00219 0.00600 -0.01908 -0.01824 2.16296 A12 1.96641 0.00041 0.00650 0.00273 0.00408 1.97049 A13 2.04054 -0.00103 -0.00167 -0.00539 -0.00730 2.03325 A14 2.12630 0.00118 0.00304 0.00393 0.00737 2.13367 A15 2.11610 -0.00015 -0.00142 0.00177 0.00011 2.11621 A16 2.12630 0.00118 0.00304 0.00393 0.00737 2.13367 A17 2.04054 -0.00103 -0.00167 -0.00539 -0.00730 2.03324 A18 2.11610 -0.00015 -0.00142 0.00177 0.00012 2.11621 A19 2.10870 -0.00033 0.00165 -0.00361 -0.00221 2.10648 A20 2.12130 0.00075 -0.00060 0.00658 0.00607 2.12737 A21 2.05312 -0.00043 -0.00108 -0.00293 -0.00391 2.04921 A22 2.10870 -0.00033 0.00165 -0.00361 -0.00221 2.10648 A23 2.12130 0.00075 -0.00060 0.00658 0.00607 2.12737 A24 2.05312 -0.00043 -0.00108 -0.00293 -0.00391 2.04921 D1 -0.33949 0.00637 0.12738 0.13783 0.26557 -0.07392 D2 2.91852 0.00461 0.09842 0.07086 0.16889 3.08741 D3 2.88577 0.00348 0.01017 0.16716 0.17771 3.06348 D4 -0.13940 0.00171 -0.01879 0.10018 0.08103 -0.05837 D5 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D6 -3.02770 -0.00187 -0.02743 -0.06685 -0.09466 -3.12236 D7 3.02779 0.00187 0.02742 0.06685 0.09466 3.12245 D8 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00005 D9 -0.12429 0.00139 0.02087 0.06081 0.08110 -0.04319 D10 3.04068 0.00117 0.02348 0.04584 0.06876 3.10944 D11 3.12766 -0.00030 -0.00925 -0.00165 -0.01064 3.11702 D12 0.00945 -0.00052 -0.00664 -0.01661 -0.02298 -0.01353 D13 -2.88582 -0.00348 -0.01017 -0.16710 -0.17765 -3.06347 D14 0.33943 -0.00637 -0.12735 -0.13778 -0.26549 0.07394 D15 0.13935 -0.00171 0.01880 -0.10014 -0.08097 0.05838 D16 -2.91859 -0.00460 -0.09838 -0.07081 -0.16881 -3.08740 D17 -0.00952 0.00052 0.00665 0.01661 0.02299 0.01347 D18 -3.12774 0.00030 0.00926 0.00165 0.01065 -3.11709 D19 -3.04075 -0.00117 -0.02348 -0.04584 -0.06876 -3.10951 D20 0.12422 -0.00139 -0.02087 -0.06080 -0.08109 0.04313 D21 -0.00980 0.00053 0.00679 0.01720 0.02378 0.01399 D22 3.11851 0.00041 -0.00092 0.02083 0.01985 3.13836 D23 -3.12701 0.00032 0.00950 0.00168 0.01096 -3.11605 D24 0.00130 0.00020 0.00180 0.00531 0.00702 0.00832 D25 0.00982 -0.00053 -0.00679 -0.01720 -0.02380 -0.01398 D26 -3.11849 -0.00041 0.00091 -0.02083 -0.01986 -3.13835 D27 3.12703 -0.00032 -0.00951 -0.00169 -0.01098 3.11606 D28 -0.00127 -0.00020 -0.00181 -0.00532 -0.00704 -0.00831 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D30 -3.12881 0.00011 0.00741 -0.00356 0.00370 -3.12512 D31 3.12882 -0.00011 -0.00741 0.00357 -0.00368 3.12513 D32 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.006374 0.000450 NO RMS Force 0.001857 0.000300 NO Maximum Displacement 0.334304 0.001800 NO RMS Displacement 0.077664 0.001200 NO Predicted change in Energy=-4.441703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464140 1.194622 -0.074489 2 6 0 -2.490815 1.922209 0.387848 3 6 0 -2.490831 3.410905 0.387867 4 6 0 -1.464200 4.138526 -0.074497 5 1 0 -3.679712 0.161404 0.924387 6 1 0 -0.590001 1.616799 -0.540498 7 6 0 -3.678907 1.250842 0.950525 8 6 0 -3.678909 4.082230 0.950616 9 1 0 -1.428694 5.217130 -0.013037 10 6 0 -4.718557 3.394998 1.460015 11 6 0 -4.718559 1.938040 1.459963 12 1 0 -3.679711 5.171670 0.924560 13 1 0 -5.593411 3.896240 1.870983 14 1 0 -5.593417 1.436770 1.870889 15 1 0 -1.428616 0.116015 -0.013062 16 1 0 -0.590080 3.716379 -0.540569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340596 0.000000 3 C 2.485916 1.488696 0.000000 4 C 2.943904 2.485913 1.340592 0.000000 5 H 2.640843 2.191298 3.501506 4.660876 0.000000 6 H 1.076808 2.137333 2.773776 2.709333 3.716231 7 C 2.441107 1.476110 2.528631 3.780783 1.089752 8 C 3.780783 2.528630 1.476107 2.441099 3.920914 9 H 4.023134 3.485013 2.133380 1.080937 5.613040 10 C 4.217532 2.877757 2.472350 3.674017 3.438346 11 C 3.674024 2.472352 2.877758 4.217530 2.126612 12 H 4.660876 3.501505 2.191294 2.640831 5.010267 13 H 5.304194 3.965173 3.472922 4.570994 4.302010 14 H 4.571001 3.472924 3.965173 5.304191 2.486904 15 H 1.080939 2.133384 3.485017 4.023138 2.438914 16 H 2.709331 2.773770 2.137327 1.076809 4.932522 6 7 8 9 10 6 H 0.000000 7 C 3.449407 0.000000 8 C 4.224112 2.831387 0.000000 9 H 3.734168 4.660831 2.698165 0.000000 10 C 4.920265 2.436771 1.346344 4.038965 0.000000 11 C 4.598915 1.346344 2.436772 4.872922 1.456958 12 H 4.932525 3.920914 1.089752 2.438899 2.126612 13 H 6.003765 3.392742 2.132366 4.758061 1.088811 14 H 5.557100 2.132367 3.392742 5.931712 2.183770 15 H 1.798281 2.698174 4.660832 5.101115 4.872924 16 H 2.099580 4.224108 3.449398 1.798282 4.598907 11 12 13 14 15 11 C 0.000000 12 H 3.438347 0.000000 13 H 2.183770 2.486904 0.000000 14 H 1.088811 4.302010 2.459470 0.000000 15 H 4.038972 5.613039 5.931715 4.758070 0.000000 16 H 4.920260 3.716220 5.557091 6.003760 3.734170 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 -1.749449 -1.471951 -0.008118 2 6 0 -0.623652 -0.744348 0.011185 3 6 0 -0.623650 0.744348 0.011191 4 6 0 -1.749442 1.471954 -0.008053 5 1 0 0.680559 -2.505134 0.032470 6 1 0 -2.738838 -1.049789 0.040920 7 6 0 0.690954 -1.415695 0.008493 8 6 0 0.690953 1.415693 0.008443 9 1 0 -1.755384 2.550558 -0.078773 10 6 0 1.848564 0.728478 -0.009316 11 6 0 1.848565 -0.728480 -0.009283 12 1 0 0.680558 2.505133 0.032367 13 1 0 2.815130 1.229734 -0.008246 14 1 0 2.815131 -1.229735 -0.008186 15 1 0 -1.755391 -2.550557 -0.078839 16 1 0 -2.738828 1.049791 0.041041 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2150479 2.3562371 1.3599189 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 186.6638849433 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_React1_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000036 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.876934955515E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 0.001307245 -0.003025226 -0.000625352 2 6 -0.004346628 0.001865405 0.001805625 3 6 -0.004348778 -0.001869342 0.001807792 4 6 0.001311557 0.003026876 -0.000627628 5 1 0.000698369 -0.000113010 0.000208607 6 1 0.001779249 0.000751930 0.000413324 7 6 0.001427016 0.000461352 -0.000297335 8 6 0.001425502 -0.000460505 -0.000296556 9 1 -0.000463855 -0.000240398 -0.001425788 10 6 -0.000411863 0.000487382 -0.000342874 11 6 -0.000411105 -0.000487379 -0.000342990 12 1 0.000698005 0.000113146 0.000208560 13 1 0.000009854 -0.000129596 0.000263645 14 1 0.000009747 0.000129534 0.000263404 15 1 -0.000464073 0.000241330 -0.001425589 16 1 0.001779757 -0.000751500 0.000413153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348778 RMS 0.001393670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003682349 RMS 0.000868276 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 2 3 DE= -4.64D-03 DEPred=-4.44D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 8.4853D-01 1.6997D+00 Trust test= 1.05D+00 RLast= 5.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01321 0.01504 0.01666 0.01800 0.01832 Eigenvalues --- 0.01940 0.02051 0.02088 0.02187 0.02389 Eigenvalues --- 0.02429 0.02429 0.03296 0.15922 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16052 0.21999 0.22372 0.24443 0.24993 Eigenvalues --- 0.25713 0.34825 0.34825 0.34866 0.34867 Eigenvalues --- 0.35292 0.35301 0.35455 0.35515 0.35550 Eigenvalues --- 0.35777 0.37642 0.38589 0.50057 0.50162 Eigenvalues --- 0.51595 0.53161 RFO step: Lambda=-3.60782175D-04 EMin= 1.32102051D-02 Quartic linear search produced a step of 0.25441. Iteration 1 RMS(Cart)= 0.02820028 RMS(Int)= 0.00089646 Iteration 2 RMS(Cart)= 0.00093669 RMS(Int)= 0.00014454 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00014453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53336 0.00368 -0.00252 0.00881 0.00630 2.53966 R2 2.03487 0.00156 -0.00057 0.00533 0.00477 2.03964 R3 2.04268 -0.00034 -0.00013 -0.00131 -0.00144 2.04123 R4 2.81323 -0.00056 -0.00062 0.00077 0.00025 2.81348 R5 2.78944 -0.00178 0.00409 -0.00844 -0.00431 2.78513 R6 2.53335 0.00368 -0.00252 0.00883 0.00631 2.53966 R7 2.78944 -0.00178 0.00409 -0.00843 -0.00430 2.78514 R8 2.04267 -0.00034 -0.00014 -0.00131 -0.00144 2.04123 R9 2.03487 0.00156 -0.00057 0.00534 0.00477 2.03964 R10 2.05933 0.00011 0.00007 0.00031 0.00038 2.05971 R11 2.54422 0.00047 -0.00175 0.00212 0.00033 2.54455 R12 2.54422 0.00047 -0.00175 0.00212 0.00033 2.54455 R13 2.05933 0.00011 0.00007 0.00031 0.00038 2.05971 R14 2.75325 0.00074 0.00083 0.00258 0.00332 2.75657 R15 2.05755 0.00003 -0.00009 0.00014 0.00005 2.05761 R16 2.05755 0.00003 -0.00009 0.00014 0.00005 2.05760 A1 2.16296 -0.00025 -0.00464 0.00186 -0.00303 2.15993 A2 2.14973 0.00036 0.00427 -0.00033 0.00370 2.15343 A3 1.97049 -0.00011 0.00104 -0.00145 -0.00066 1.96983 A4 2.14450 -0.00047 0.00106 -0.00056 0.00000 2.14450 A5 2.09557 -0.00001 0.00164 -0.00204 -0.00090 2.09467 A6 2.04295 0.00048 -0.00132 0.00247 0.00105 2.04400 A7 2.14450 -0.00047 0.00106 -0.00056 0.00000 2.14451 A8 2.04295 0.00048 -0.00132 0.00247 0.00105 2.04400 A9 2.09557 -0.00001 0.00164 -0.00203 -0.00089 2.09468 A10 2.14973 0.00036 0.00427 -0.00033 0.00370 2.15343 A11 2.16296 -0.00025 -0.00464 0.00186 -0.00303 2.15993 A12 1.97049 -0.00011 0.00104 -0.00146 -0.00067 1.96982 A13 2.03325 -0.00043 -0.00186 -0.00231 -0.00424 2.02900 A14 2.13367 -0.00025 0.00188 -0.00249 -0.00053 2.13314 A15 2.11621 0.00068 0.00003 0.00488 0.00482 2.12104 A16 2.13367 -0.00025 0.00188 -0.00249 -0.00053 2.13314 A17 2.03324 -0.00043 -0.00186 -0.00230 -0.00424 2.02900 A18 2.11621 0.00068 0.00003 0.00487 0.00482 2.12104 A19 2.10648 -0.00023 -0.00056 0.00014 -0.00048 2.10600 A20 2.12737 0.00029 0.00154 0.00039 0.00191 2.12929 A21 2.04921 -0.00005 -0.00099 -0.00029 -0.00131 2.04790 A22 2.10648 -0.00023 -0.00056 0.00014 -0.00048 2.10600 A23 2.12737 0.00029 0.00154 0.00039 0.00191 2.12929 A24 2.04921 -0.00005 -0.00099 -0.00029 -0.00131 2.04790 D1 -0.07392 0.00112 0.06756 0.00537 0.07298 -0.00094 D2 3.08741 0.00092 0.04297 0.01287 0.05579 -3.13998 D3 3.06348 0.00135 0.04521 0.02848 0.07374 3.13722 D4 -0.05837 0.00115 0.02062 0.03598 0.05655 -0.00182 D5 0.00005 0.00000 0.00000 0.00001 0.00001 0.00005 D6 -3.12236 -0.00019 -0.02408 0.00733 -0.01671 -3.13907 D7 3.12245 0.00019 0.02408 -0.00733 0.01671 3.13916 D8 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D9 -0.04319 0.00042 0.02063 0.01079 0.03138 -0.01181 D10 3.10944 0.00022 0.01749 0.00270 0.02019 3.12962 D11 3.11702 0.00024 -0.00271 0.01789 0.01517 3.13219 D12 -0.01353 0.00004 -0.00585 0.00980 0.00397 -0.00956 D13 -3.06347 -0.00135 -0.04520 -0.02850 -0.07374 -3.13721 D14 0.07394 -0.00112 -0.06754 -0.00539 -0.07298 0.00095 D15 0.05838 -0.00115 -0.02060 -0.03599 -0.05654 0.00184 D16 -3.08740 -0.00092 -0.04295 -0.01288 -0.05578 3.14000 D17 0.01347 -0.00004 0.00585 -0.00980 -0.00397 0.00950 D18 -3.11709 -0.00024 0.00271 -0.01789 -0.01516 -3.13224 D19 -3.10951 -0.00022 -0.01749 -0.00271 -0.02019 -3.12970 D20 0.04313 -0.00041 -0.02063 -0.01079 -0.03138 0.01175 D21 0.01399 -0.00005 0.00605 -0.01017 -0.00412 0.00987 D22 3.13836 0.00019 0.00505 0.00663 0.01170 -3.13313 D23 -3.11605 -0.00024 0.00279 -0.01859 -0.01584 -3.13189 D24 0.00832 0.00000 0.00179 -0.00179 -0.00002 0.00830 D25 -0.01398 0.00005 -0.00605 0.01017 0.00412 -0.00986 D26 -3.13835 -0.00019 -0.00505 -0.00663 -0.01170 3.13313 D27 3.11606 0.00024 -0.00279 0.01859 0.01583 3.13189 D28 -0.00831 0.00000 -0.00179 0.00179 0.00001 -0.00830 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -3.12512 -0.00024 0.00094 -0.01607 -0.01513 -3.14025 D31 3.12513 0.00024 -0.00094 0.01607 0.01514 3.14027 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.003682 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.123942 0.001800 NO RMS Displacement 0.028187 0.001200 NO Predicted change in Energy=-3.872598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466603 1.192742 -0.078138 2 6 0 -2.490035 1.922143 0.397996 3 6 0 -2.490049 3.410970 0.398018 4 6 0 -1.466653 4.140407 -0.078152 5 1 0 -3.667202 0.160645 0.939038 6 1 0 -0.568663 1.620964 -0.496812 7 6 0 -3.678102 1.250436 0.954303 8 6 0 -3.678108 4.082636 0.954395 9 1 0 -1.456254 5.220532 -0.078624 10 6 0 -4.722374 3.395875 1.455369 11 6 0 -4.722373 1.937161 1.455315 12 1 0 -3.667208 5.172429 0.939211 13 1 0 -5.595006 3.895863 1.872612 14 1 0 -5.595010 1.437143 1.872512 15 1 0 -1.456187 0.112618 -0.078647 16 1 0 -0.568731 3.712215 -0.496896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343928 0.000000 3 C 2.488916 1.488827 0.000000 4 C 2.947665 2.488920 1.343933 0.000000 5 H 2.634863 2.186623 3.499000 4.659999 0.000000 6 H 1.079332 2.140808 2.774269 2.707260 3.714180 7 C 2.441309 1.473829 2.527613 3.782645 1.089953 8 C 3.782640 2.527613 1.473830 2.441316 3.922037 9 H 4.027803 3.489303 2.137857 1.080174 5.614835 10 C 4.219654 2.876327 2.470120 3.675014 3.441903 11 C 3.675008 2.470118 2.876328 4.219660 2.129775 12 H 4.659997 3.499002 2.186626 2.634870 5.011784 13 H 5.306223 3.963699 3.471356 4.572590 4.305792 14 H 4.572583 3.471354 3.963700 5.306229 2.493445 15 H 1.080174 2.137852 3.489299 4.027803 2.434455 16 H 2.707264 2.774274 2.140813 1.079333 4.927076 6 7 8 9 10 6 H 0.000000 7 C 3.451324 0.000000 8 C 4.223089 2.832200 0.000000 9 H 3.730896 4.665319 2.701586 0.000000 10 C 4.920836 2.438129 1.346517 4.043519 0.000000 11 C 4.600445 1.346517 2.438129 4.878629 1.458713 12 H 4.927073 3.922037 1.089953 2.434465 2.129775 13 H 6.004453 3.393537 2.133660 4.763543 1.088838 14 H 5.559825 2.133660 3.393537 5.937194 2.184522 15 H 1.799352 2.701578 4.665314 5.107914 4.878622 16 H 2.091251 4.223094 3.451330 1.799352 4.600452 11 12 13 14 15 11 C 0.000000 12 H 3.441903 0.000000 13 H 2.184522 2.493445 0.000000 14 H 1.088838 4.305791 2.458720 0.000000 15 H 4.043510 5.614832 5.937186 4.763533 0.000000 16 H 4.920842 3.714187 5.559832 6.004459 3.730899 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 -1.749958 -1.473838 -0.002314 2 6 0 -0.621214 -0.744416 0.002544 3 6 0 -0.621220 0.744411 0.002547 4 6 0 -1.749973 1.473828 -0.002248 5 1 0 0.674316 -2.505890 0.014090 6 1 0 -2.740709 -1.045634 -0.005731 7 6 0 0.690658 -1.416098 0.004930 8 6 0 0.690650 1.416102 0.004879 9 1 0 -1.759603 2.553952 -0.006236 10 6 0 1.848846 0.729362 -0.003885 11 6 0 1.848850 -0.729351 -0.003853 12 1 0 0.674303 2.505895 0.013991 13 1 0 2.816072 1.229368 -0.009938 14 1 0 2.816078 -1.229352 -0.009873 15 1 0 -1.759579 -2.553962 -0.006300 16 1 0 -2.740722 1.045617 -0.005603 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2111205 2.3561820 1.3590179 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 186.6245348590 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_React1_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873042472418E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 -0.000406764 0.000206917 0.000387140 2 6 0.000138704 0.000574650 -0.000216690 3 6 0.000141759 -0.000570496 -0.000218409 4 6 -0.000411079 -0.000210089 0.000389242 5 1 -0.000018007 -0.000071221 0.000189546 6 1 0.000128976 0.000216141 -0.000115427 7 6 0.000412057 0.000045204 -0.000160552 8 6 0.000413235 -0.000045442 -0.000160806 9 1 -0.000132106 -0.000327900 -0.000072494 10 6 -0.000116739 -0.000415521 0.000142573 11 6 -0.000117105 0.000415603 0.000142691 12 1 -0.000017819 0.000070904 0.000189433 13 1 -0.000005884 -0.000093826 -0.000154432 14 1 -0.000005993 0.000093806 -0.000154383 15 1 -0.000131687 0.000327432 -0.000072476 16 1 0.000128453 -0.000216161 -0.000114957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574650 RMS 0.000245086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001379846 RMS 0.000277474 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 3 4 DE= -3.89D-04 DEPred=-3.87D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.4270D+00 5.9678D-01 Trust test= 1.01D+00 RLast= 1.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01321 0.01414 0.01665 0.01825 0.01833 Eigenvalues --- 0.01947 0.02052 0.02088 0.02189 0.02416 Eigenvalues --- 0.02429 0.02429 0.03298 0.15935 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16108 0.21999 0.22321 0.24446 0.25000 Eigenvalues --- 0.25672 0.34642 0.34825 0.34827 0.34867 Eigenvalues --- 0.34872 0.35292 0.35333 0.35515 0.35530 Eigenvalues --- 0.35780 0.37597 0.39092 0.50162 0.51596 Eigenvalues --- 0.51804 0.53262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.01195898D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02354 -0.02354 Iteration 1 RMS(Cart)= 0.00467248 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53966 -0.00079 0.00015 -0.00170 -0.00156 2.53810 R2 2.03964 0.00024 0.00011 0.00069 0.00080 2.04044 R3 2.04123 -0.00033 -0.00003 -0.00098 -0.00101 2.04022 R4 2.81348 -0.00138 0.00001 -0.00362 -0.00362 2.80986 R5 2.78513 -0.00024 -0.00010 -0.00076 -0.00086 2.78428 R6 2.53966 -0.00080 0.00015 -0.00172 -0.00157 2.53810 R7 2.78514 -0.00024 -0.00010 -0.00076 -0.00086 2.78427 R8 2.04123 -0.00033 -0.00003 -0.00098 -0.00102 2.04022 R9 2.03964 0.00024 0.00011 0.00069 0.00080 2.04044 R10 2.05971 0.00007 0.00001 0.00020 0.00021 2.05992 R11 2.54455 0.00013 0.00001 0.00029 0.00030 2.54484 R12 2.54455 0.00013 0.00001 0.00029 0.00029 2.54484 R13 2.05971 0.00007 0.00001 0.00020 0.00021 2.05992 R14 2.75657 -0.00043 0.00008 -0.00100 -0.00092 2.75565 R15 2.05761 -0.00010 0.00000 -0.00029 -0.00029 2.05732 R16 2.05760 -0.00010 0.00000 -0.00029 -0.00029 2.05732 A1 2.15993 -0.00012 -0.00007 -0.00067 -0.00075 2.15918 A2 2.15343 -0.00003 0.00009 -0.00023 -0.00015 2.15328 A3 1.96983 0.00015 -0.00002 0.00092 0.00090 1.97072 A4 2.14450 -0.00065 0.00000 -0.00239 -0.00239 2.14212 A5 2.09467 0.00042 -0.00002 0.00162 0.00159 2.09627 A6 2.04400 0.00022 0.00002 0.00077 0.00080 2.04480 A7 2.14451 -0.00065 0.00000 -0.00239 -0.00239 2.14212 A8 2.04400 0.00022 0.00002 0.00078 0.00080 2.04480 A9 2.09468 0.00042 -0.00002 0.00161 0.00159 2.09627 A10 2.15343 -0.00003 0.00009 -0.00023 -0.00015 2.15328 A11 2.15993 -0.00012 -0.00007 -0.00068 -0.00075 2.15918 A12 1.96982 0.00015 -0.00002 0.00092 0.00090 1.97072 A13 2.02900 0.00019 -0.00010 0.00102 0.00092 2.02993 A14 2.13314 -0.00018 -0.00001 -0.00079 -0.00081 2.13234 A15 2.12104 -0.00001 0.00011 -0.00023 -0.00012 2.12092 A16 2.13314 -0.00018 -0.00001 -0.00079 -0.00081 2.13234 A17 2.02900 0.00019 -0.00010 0.00102 0.00092 2.02993 A18 2.12104 -0.00001 0.00011 -0.00023 -0.00012 2.12092 A19 2.10600 -0.00005 -0.00001 0.00005 0.00004 2.10604 A20 2.12929 0.00008 0.00005 0.00032 0.00036 2.12965 A21 2.04790 -0.00003 -0.00003 -0.00037 -0.00040 2.04750 A22 2.10600 -0.00005 -0.00001 0.00005 0.00004 2.10604 A23 2.12929 0.00008 0.00005 0.00032 0.00036 2.12965 A24 2.04790 -0.00003 -0.00003 -0.00037 -0.00040 2.04750 D1 -0.00094 -0.00004 0.00172 0.00053 0.00225 0.00130 D2 -3.13998 -0.00004 0.00131 -0.00033 0.00098 -3.13900 D3 3.13722 0.00010 0.00174 0.00392 0.00566 -3.14030 D4 -0.00182 0.00010 0.00133 0.00306 0.00440 0.00258 D5 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D6 -3.13907 0.00000 -0.00039 -0.00083 -0.00123 -3.14029 D7 3.13916 0.00000 0.00039 0.00084 0.00123 3.14039 D8 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D9 -0.01181 0.00006 0.00074 0.00420 0.00494 -0.00687 D10 3.12962 0.00009 0.00048 0.00546 0.00594 3.13556 D11 3.13219 0.00007 0.00036 0.00340 0.00375 3.13594 D12 -0.00956 0.00009 0.00009 0.00465 0.00475 -0.00481 D13 -3.13721 -0.00010 -0.00174 -0.00393 -0.00566 3.14031 D14 0.00095 0.00004 -0.00172 -0.00053 -0.00225 -0.00130 D15 0.00184 -0.00010 -0.00133 -0.00307 -0.00440 -0.00257 D16 3.14000 0.00004 -0.00131 0.00032 -0.00099 3.13901 D17 0.00950 -0.00009 -0.00009 -0.00466 -0.00475 0.00475 D18 -3.13224 -0.00007 -0.00036 -0.00340 -0.00376 -3.13600 D19 -3.12970 -0.00009 -0.00048 -0.00546 -0.00594 -3.13563 D20 0.01175 -0.00006 -0.00074 -0.00420 -0.00494 0.00681 D21 0.00987 -0.00009 -0.00010 -0.00482 -0.00492 0.00495 D22 -3.13313 -0.00012 0.00028 -0.00533 -0.00506 -3.13818 D23 -3.13189 -0.00007 -0.00037 -0.00350 -0.00387 -3.13576 D24 0.00830 -0.00010 0.00000 -0.00401 -0.00401 0.00429 D25 -0.00986 0.00009 0.00010 0.00482 0.00492 -0.00494 D26 3.13313 0.00012 -0.00028 0.00533 0.00506 3.13819 D27 3.13189 0.00007 0.00037 0.00350 0.00387 3.13576 D28 -0.00830 0.00010 0.00000 0.00401 0.00401 -0.00429 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -3.14025 0.00003 -0.00036 0.00049 0.00013 -3.14011 D31 3.14027 -0.00003 0.00036 -0.00049 -0.00013 3.14014 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.013940 0.001800 NO RMS Displacement 0.004674 0.001200 NO Predicted change in Energy=-1.183331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466653 1.196843 -0.078404 2 6 0 -2.490038 1.923100 0.400306 3 6 0 -2.490054 3.410013 0.400327 4 6 0 -1.466711 4.136304 -0.078415 5 1 0 -3.664445 0.160628 0.945334 6 1 0 -0.569603 1.628339 -0.496716 7 6 0 -3.676779 1.250557 0.957231 8 6 0 -3.676782 4.082517 0.957323 9 1 0 -1.456296 5.215873 -0.084557 10 6 0 -4.723048 3.395632 1.454360 11 6 0 -4.723049 1.937407 1.454305 12 1 0 -3.664446 5.172446 0.945507 13 1 0 -5.597379 3.895162 1.868186 14 1 0 -5.597386 1.437847 1.868084 15 1 0 -1.456216 0.117274 -0.084579 16 1 0 -0.569675 3.704838 -0.496790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343105 0.000000 3 C 2.484885 1.486912 0.000000 4 C 2.939461 2.484883 1.343102 0.000000 5 H 2.636678 2.186915 3.497818 4.656619 0.000000 6 H 1.079756 2.140001 2.768967 2.696232 3.716413 7 C 2.441328 1.473375 2.526204 3.779484 1.090064 8 C 3.779486 2.526204 1.473374 2.441324 3.921926 9 H 4.019048 3.485121 2.136563 1.079637 5.611782 10 C 4.217599 2.875015 2.469303 3.674470 3.441656 11 C 3.674473 2.469303 2.875015 4.217597 2.129939 12 H 4.656620 3.497818 2.186914 2.636674 5.011818 13 H 5.304058 3.962230 3.470656 4.572726 4.305187 14 H 4.572730 3.470656 3.962230 5.304056 2.493796 15 H 1.079637 2.136565 3.485123 4.019049 2.436981 16 H 2.696230 2.768964 2.139998 1.079756 4.921254 6 7 8 9 10 6 H 0.000000 7 C 3.451264 0.000000 8 C 4.218031 2.831960 0.000000 9 H 3.718401 4.662574 2.701957 0.000000 10 C 4.917431 2.437860 1.346673 4.043911 0.000000 11 C 4.599253 1.346673 2.437860 4.877306 1.458225 12 H 4.921256 3.921926 1.090064 2.436975 2.129939 13 H 6.000815 3.393005 2.133885 4.765087 1.088686 14 H 5.559422 2.133885 3.393005 5.935901 2.183702 15 H 1.799793 2.701962 4.662577 5.098599 4.877310 16 H 2.076500 4.218029 3.451260 1.799794 4.599249 11 12 13 14 15 11 C 0.000000 12 H 3.441656 0.000000 13 H 2.183702 2.493796 0.000000 14 H 1.088686 4.305187 2.457315 0.000000 15 H 4.043915 5.611785 5.935904 4.765092 0.000000 16 H 4.917428 3.716410 5.559419 6.000813 3.718399 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 -1.750238 -1.469729 -0.001250 2 6 0 -0.620437 -0.743455 0.001182 3 6 0 -0.620434 0.743457 0.001186 4 6 0 -1.750232 1.469733 -0.001183 5 1 0 0.674285 -2.505910 0.007859 6 1 0 -2.740029 -1.038246 -0.004549 7 6 0 0.690495 -1.415981 0.002356 8 6 0 0.690498 1.415979 0.002305 9 1 0 -1.762285 2.549302 -0.000047 10 6 0 1.848824 0.729110 -0.002123 11 6 0 1.848823 -0.729115 -0.002089 12 1 0 0.674291 2.505908 0.007759 13 1 0 2.816134 1.228654 -0.004425 14 1 0 2.816131 -1.228661 -0.004357 15 1 0 -1.762296 -2.549298 -0.000117 16 1 0 -2.740023 1.038253 -0.004429 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2198016 2.3561543 1.3605506 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 186.6850530849 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_React1_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872936754753E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386179 -0.000533440 -0.000214189 2 6 -0.000400090 0.000011459 0.000225922 3 6 -0.000401529 -0.000013267 0.000226755 4 6 0.000388271 0.000534695 -0.000215112 5 1 -0.000002282 0.000002903 0.000132915 6 1 0.000077959 0.000055570 -0.000078757 7 6 -0.000032405 -0.000146743 -0.000092587 8 6 -0.000032997 0.000146923 -0.000092364 9 1 0.000028515 -0.000021436 0.000027797 10 6 -0.000050147 -0.000035945 0.000036373 11 6 -0.000049938 0.000035884 0.000036328 12 1 -0.000002331 -0.000002841 0.000132958 13 1 -0.000007909 0.000008658 -0.000037527 14 1 -0.000007908 -0.000008661 -0.000037587 15 1 0.000028372 0.000021734 0.000027952 16 1 0.000078240 -0.000055493 -0.000078877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534695 RMS 0.000178682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719595 RMS 0.000143707 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 3 4 5 DE= -1.06D-05 DEPred=-1.18D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 1.4270D+00 6.8443D-02 Trust test= 8.93D-01 RLast= 2.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01184 0.01321 0.01665 0.01832 0.01870 Eigenvalues --- 0.01963 0.02089 0.02106 0.02189 0.02245 Eigenvalues --- 0.02429 0.02429 0.03293 0.15868 0.15943 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16052 0.22000 0.22064 0.24447 0.25000 Eigenvalues --- 0.25651 0.34262 0.34825 0.34829 0.34867 Eigenvalues --- 0.34890 0.35292 0.35490 0.35515 0.35780 Eigenvalues --- 0.36499 0.37567 0.39995 0.50162 0.51594 Eigenvalues --- 0.53062 0.68099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.07156619D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89465 0.11688 -0.01153 Iteration 1 RMS(Cart)= 0.00172056 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53810 0.00072 0.00024 0.00082 0.00106 2.53916 R2 2.04044 0.00012 -0.00003 0.00046 0.00043 2.04087 R3 2.04022 -0.00002 0.00009 -0.00030 -0.00021 2.04001 R4 2.80986 0.00053 0.00038 0.00025 0.00064 2.81050 R5 2.78428 0.00013 0.00004 0.00011 0.00016 2.78443 R6 2.53810 0.00072 0.00024 0.00082 0.00106 2.53916 R7 2.78427 0.00013 0.00004 0.00012 0.00016 2.78443 R8 2.04022 -0.00002 0.00009 -0.00030 -0.00021 2.04001 R9 2.04044 0.00012 -0.00003 0.00046 0.00043 2.04087 R10 2.05992 0.00000 -0.00002 0.00004 0.00002 2.05994 R11 2.54484 0.00008 -0.00003 0.00021 0.00018 2.54502 R12 2.54484 0.00008 -0.00003 0.00021 0.00018 2.54502 R13 2.05992 0.00000 -0.00002 0.00004 0.00002 2.05994 R14 2.75565 0.00003 0.00014 -0.00027 -0.00013 2.75552 R15 2.05732 0.00000 0.00003 -0.00009 -0.00006 2.05726 R16 2.05732 0.00000 0.00003 -0.00009 -0.00006 2.05726 A1 2.15918 -0.00002 0.00004 -0.00026 -0.00022 2.15896 A2 2.15328 0.00003 0.00006 0.00003 0.00009 2.15337 A3 1.97072 0.00000 -0.00010 0.00023 0.00013 1.97085 A4 2.14212 0.00011 0.00025 -0.00035 -0.00009 2.14202 A5 2.09627 -0.00005 -0.00018 0.00025 0.00008 2.09635 A6 2.04480 -0.00005 -0.00007 0.00009 0.00002 2.04482 A7 2.14212 0.00011 0.00025 -0.00035 -0.00009 2.14202 A8 2.04480 -0.00005 -0.00007 0.00009 0.00002 2.04482 A9 2.09627 -0.00005 -0.00018 0.00026 0.00008 2.09635 A10 2.15328 0.00003 0.00006 0.00003 0.00009 2.15337 A11 2.15918 -0.00002 0.00004 -0.00026 -0.00022 2.15896 A12 1.97072 0.00000 -0.00010 0.00023 0.00013 1.97085 A13 2.02993 0.00007 -0.00015 0.00069 0.00054 2.03047 A14 2.13234 -0.00001 0.00008 -0.00028 -0.00020 2.13214 A15 2.12092 -0.00005 0.00007 -0.00041 -0.00034 2.12058 A16 2.13234 -0.00001 0.00008 -0.00028 -0.00020 2.13214 A17 2.02993 0.00007 -0.00015 0.00069 0.00054 2.03047 A18 2.12092 -0.00005 0.00007 -0.00041 -0.00034 2.12058 A19 2.10604 0.00006 -0.00001 0.00020 0.00019 2.10622 A20 2.12965 -0.00004 -0.00002 -0.00009 -0.00011 2.12954 A21 2.04750 -0.00002 0.00003 -0.00011 -0.00008 2.04742 A22 2.10604 0.00006 -0.00001 0.00020 0.00019 2.10622 A23 2.12965 -0.00004 -0.00002 -0.00009 -0.00011 2.12954 A24 2.04750 -0.00002 0.00003 -0.00011 -0.00008 2.04742 D1 0.00130 -0.00003 0.00060 -0.00129 -0.00069 0.00062 D2 -3.13900 -0.00003 0.00054 -0.00168 -0.00115 -3.14014 D3 -3.14030 -0.00003 0.00025 -0.00067 -0.00041 -3.14072 D4 0.00258 -0.00003 0.00019 -0.00106 -0.00087 0.00171 D5 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D6 -3.14029 0.00000 -0.00006 -0.00038 -0.00044 -3.14074 D7 3.14039 0.00000 0.00006 0.00038 0.00044 3.14083 D8 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D9 -0.00687 0.00005 -0.00016 0.00367 0.00352 -0.00335 D10 3.13556 0.00003 -0.00039 0.00315 0.00276 3.13832 D11 3.13594 0.00006 -0.00022 0.00330 0.00308 3.13903 D12 -0.00481 0.00003 -0.00045 0.00278 0.00233 -0.00248 D13 3.14031 0.00003 -0.00025 0.00066 0.00041 3.14072 D14 -0.00130 0.00003 -0.00060 0.00129 0.00069 -0.00061 D15 -0.00257 0.00003 -0.00019 0.00105 0.00087 -0.00170 D16 3.13901 0.00003 -0.00054 0.00168 0.00114 3.14015 D17 0.00475 -0.00003 0.00045 -0.00278 -0.00233 0.00242 D18 -3.13600 -0.00006 0.00022 -0.00331 -0.00308 -3.13908 D19 -3.13563 -0.00003 0.00039 -0.00315 -0.00276 -3.13839 D20 0.00681 -0.00005 0.00016 -0.00368 -0.00352 0.00329 D21 0.00495 -0.00003 0.00047 -0.00288 -0.00241 0.00254 D22 -3.13818 -0.00002 0.00067 -0.00232 -0.00166 -3.13984 D23 -3.13576 -0.00006 0.00023 -0.00343 -0.00320 -3.13897 D24 0.00429 -0.00005 0.00042 -0.00287 -0.00245 0.00184 D25 -0.00494 0.00003 -0.00047 0.00288 0.00241 -0.00253 D26 3.13819 0.00002 -0.00067 0.00232 0.00166 3.13985 D27 3.13576 0.00006 -0.00023 0.00343 0.00320 3.13897 D28 -0.00429 0.00005 -0.00042 0.00287 0.00245 -0.00184 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -3.14011 -0.00001 -0.00019 -0.00053 -0.00072 -3.14083 D31 3.14014 0.00001 0.00019 0.00053 0.00072 3.14086 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.007562 0.001800 NO RMS Displacement 0.001721 0.001200 NO Predicted change in Energy=-2.170881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466452 1.196478 -0.078907 2 6 0 -2.489932 1.922931 0.400871 3 6 0 -2.489947 3.410182 0.400893 4 6 0 -1.466507 4.136669 -0.078918 5 1 0 -3.663415 0.160366 0.949334 6 1 0 -0.569942 1.628375 -0.498544 7 6 0 -3.676518 1.250326 0.958268 8 6 0 -3.676522 4.082747 0.958361 9 1 0 -1.455759 5.216126 -0.084819 10 6 0 -4.723694 3.395597 1.453373 11 6 0 -4.723695 1.937441 1.453319 12 1 0 -3.663417 5.172708 0.949508 13 1 0 -5.598531 3.895038 1.866159 14 1 0 -5.598538 1.437971 1.866056 15 1 0 -1.455681 0.117021 -0.084837 16 1 0 -0.570011 3.704803 -0.498617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343664 0.000000 3 C 2.485606 1.487250 0.000000 4 C 2.940192 2.485605 1.343664 0.000000 5 H 2.637698 2.187352 3.498445 4.657757 0.000000 6 H 1.079982 2.140578 2.769521 2.696564 3.717657 7 C 2.441931 1.473457 2.526578 3.780329 1.090075 8 C 3.780329 2.526578 1.473457 2.441930 3.922414 9 H 4.019667 3.485763 2.137030 1.079527 5.612836 10 C 4.218250 2.875099 2.469322 3.675102 3.441652 11 C 3.675102 2.469322 2.875099 4.218250 2.129834 12 H 4.657757 3.498445 2.187352 2.637698 5.012342 13 H 5.304676 3.962280 3.470646 4.573329 4.304999 14 H 4.573329 3.470646 3.962280 5.304676 2.493463 15 H 1.079527 2.137031 3.485763 4.019667 2.438335 16 H 2.696564 2.769520 2.140578 1.079982 4.922270 6 7 8 9 10 6 H 0.000000 7 C 3.451962 0.000000 8 C 4.218692 2.832422 0.000000 9 H 3.718576 4.663408 2.702695 0.000000 10 C 4.917999 2.438010 1.346767 4.044720 0.000000 11 C 4.599887 1.346767 2.438010 4.878017 1.458156 12 H 4.922270 3.922414 1.090075 2.438334 2.129833 13 H 6.001358 3.393067 2.133882 4.765937 1.088657 14 H 5.560070 2.133882 3.393067 5.936581 2.183566 15 H 1.799966 2.702696 4.663409 5.099105 4.878018 16 H 2.076428 4.218692 3.451961 1.799966 4.599886 11 12 13 14 15 11 C 0.000000 12 H 3.441652 0.000000 13 H 2.183566 2.493463 0.000000 14 H 1.088657 4.304999 2.457067 0.000000 15 H 4.044721 5.612837 5.936582 4.765937 0.000000 16 H 4.917999 3.717657 5.560069 6.001358 3.718575 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 -1.750654 -1.470096 -0.000711 2 6 0 -0.620312 -0.743625 0.000694 3 6 0 -0.620312 0.743625 0.000698 4 6 0 -1.750653 1.470096 -0.000644 5 1 0 0.675038 -2.506171 0.003752 6 1 0 -2.740520 -1.038214 -0.002491 7 6 0 0.690681 -1.416211 0.001256 8 6 0 0.690682 1.416211 0.001205 9 1 0 -1.762907 2.549553 0.000133 10 6 0 1.848967 0.729078 -0.001109 11 6 0 1.848967 -0.729078 -0.001075 12 1 0 0.675039 2.506171 0.003652 13 1 0 2.816291 1.228533 -0.002341 14 1 0 2.816291 -1.228534 -0.002272 15 1 0 -1.762908 -2.549552 0.000060 16 1 0 -2.740520 1.038215 -0.002372 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2187679 2.3554556 1.3601303 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 186.6675641323 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_React1_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872911087230E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 -0.000083825 -0.000039211 -0.000001605 2 6 0.000071235 -0.000158064 -0.000000697 3 6 0.000070949 0.000157750 -0.000000531 4 6 -0.000083486 0.000039431 -0.000001828 5 1 0.000016438 0.000027234 0.000045095 6 1 -0.000036053 0.000015495 -0.000001945 7 6 0.000012782 -0.000015481 -0.000039940 8 6 0.000012672 0.000015497 -0.000039920 9 1 0.000003022 -0.000010478 0.000029793 10 6 0.000029662 0.000026642 -0.000018368 11 6 0.000029672 -0.000026647 -0.000018370 12 1 0.000016427 -0.000027219 0.000045093 13 1 -0.000013232 0.000021227 -0.000012285 14 1 -0.000013234 -0.000021222 -0.000012312 15 1 0.000002975 0.000010525 0.000029778 16 1 -0.000036002 -0.000015479 -0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158064 RMS 0.000045106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166596 RMS 0.000036123 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 3 4 5 6 DE= -2.57D-06 DEPred=-2.17D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 1.4270D+00 3.4299D-02 Trust test= 1.18D+00 RLast= 1.14D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00862 0.01321 0.01665 0.01741 0.01832 Eigenvalues --- 0.01881 0.02056 0.02088 0.02188 0.02222 Eigenvalues --- 0.02429 0.02429 0.03294 0.15672 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16178 0.22000 0.22314 0.24447 0.25000 Eigenvalues --- 0.26739 0.34706 0.34825 0.34867 0.34877 Eigenvalues --- 0.34995 0.35292 0.35459 0.35515 0.35781 Eigenvalues --- 0.36402 0.37538 0.41557 0.50162 0.51595 Eigenvalues --- 0.53193 0.77667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.23779298D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30983 -0.26713 -0.05257 0.00987 Iteration 1 RMS(Cart)= 0.00145251 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53916 -0.00009 0.00020 -0.00029 -0.00009 2.53906 R2 2.04087 -0.00002 0.00012 -0.00006 0.00006 2.04093 R3 2.04001 -0.00001 -0.00009 -0.00004 -0.00014 2.03987 R4 2.81050 0.00017 0.00004 0.00040 0.00044 2.81094 R5 2.78443 -0.00005 0.00005 -0.00024 -0.00019 2.78424 R6 2.53916 -0.00009 0.00020 -0.00029 -0.00009 2.53906 R7 2.78443 -0.00005 0.00005 -0.00024 -0.00019 2.78424 R8 2.04001 -0.00001 -0.00009 -0.00004 -0.00014 2.03987 R9 2.04087 -0.00002 0.00012 -0.00006 0.00006 2.04093 R10 2.05994 -0.00003 0.00001 -0.00010 -0.00008 2.05986 R11 2.54502 -0.00003 0.00006 -0.00008 -0.00002 2.54501 R12 2.54502 -0.00003 0.00006 -0.00008 -0.00002 2.54501 R13 2.05994 -0.00003 0.00001 -0.00010 -0.00008 2.05986 R14 2.75552 0.00004 -0.00011 0.00015 0.00004 2.75555 R15 2.05726 0.00002 -0.00003 0.00006 0.00003 2.05729 R16 2.05726 0.00002 -0.00003 0.00006 0.00003 2.05729 A1 2.15896 -0.00003 -0.00007 -0.00028 -0.00035 2.15861 A2 2.15337 0.00000 -0.00001 0.00008 0.00006 2.15344 A3 1.97085 0.00002 0.00008 0.00020 0.00029 1.97114 A4 2.14202 0.00008 -0.00013 0.00035 0.00022 2.14224 A5 2.09635 -0.00007 0.00010 -0.00033 -0.00023 2.09612 A6 2.04482 -0.00001 0.00003 -0.00002 0.00001 2.04482 A7 2.14202 0.00008 -0.00013 0.00035 0.00022 2.14224 A8 2.04482 -0.00001 0.00003 -0.00002 0.00001 2.04482 A9 2.09635 -0.00007 0.00010 -0.00033 -0.00023 2.09612 A10 2.15337 0.00000 -0.00001 0.00008 0.00006 2.15344 A11 2.15896 -0.00003 -0.00007 -0.00028 -0.00035 2.15861 A12 1.97085 0.00002 0.00008 0.00020 0.00029 1.97114 A13 2.03047 0.00000 0.00025 -0.00007 0.00018 2.03065 A14 2.13214 0.00000 -0.00009 0.00003 -0.00007 2.13207 A15 2.12058 -0.00001 -0.00016 0.00004 -0.00012 2.12046 A16 2.13214 0.00000 -0.00009 0.00003 -0.00007 2.13207 A17 2.03047 0.00000 0.00025 -0.00007 0.00018 2.03065 A18 2.12058 -0.00001 -0.00016 0.00004 -0.00012 2.12046 A19 2.10622 0.00001 0.00006 0.00000 0.00006 2.10629 A20 2.12954 -0.00002 -0.00004 -0.00010 -0.00014 2.12940 A21 2.04742 0.00001 -0.00003 0.00010 0.00008 2.04749 A22 2.10622 0.00001 0.00006 0.00000 0.00006 2.10629 A23 2.12954 -0.00002 -0.00004 -0.00010 -0.00014 2.12940 A24 2.04742 0.00001 -0.00003 0.00010 0.00008 2.04749 D1 0.00062 -0.00001 -0.00084 0.00005 -0.00078 -0.00017 D2 -3.14014 -0.00002 -0.00086 -0.00052 -0.00138 -3.14152 D3 -3.14072 -0.00002 -0.00061 0.00010 -0.00052 -3.14124 D4 0.00171 -0.00002 -0.00064 -0.00047 -0.00111 0.00059 D5 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D6 -3.14074 0.00000 -0.00003 -0.00055 -0.00058 -3.14132 D7 3.14083 0.00000 0.00003 0.00055 0.00058 3.14141 D8 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D9 -0.00335 0.00002 0.00099 0.00192 0.00291 -0.00045 D10 3.13832 0.00002 0.00091 0.00169 0.00260 3.14092 D11 3.13903 0.00002 0.00097 0.00138 0.00234 3.14137 D12 -0.00248 0.00002 0.00089 0.00115 0.00204 -0.00044 D13 3.14072 0.00002 0.00061 -0.00010 0.00052 3.14124 D14 -0.00061 0.00001 0.00084 -0.00005 0.00078 0.00017 D15 -0.00170 0.00003 0.00064 0.00048 0.00111 -0.00059 D16 3.14015 0.00002 0.00086 0.00052 0.00138 3.14153 D17 0.00242 -0.00002 -0.00089 -0.00115 -0.00204 0.00038 D18 -3.13908 -0.00002 -0.00097 -0.00138 -0.00234 -3.14143 D19 -3.13839 -0.00002 -0.00091 -0.00169 -0.00260 -3.14099 D20 0.00329 -0.00002 -0.00099 -0.00192 -0.00291 0.00038 D21 0.00254 -0.00002 -0.00092 -0.00119 -0.00211 0.00043 D22 -3.13984 -0.00002 -0.00084 -0.00051 -0.00135 -3.14119 D23 -3.13897 -0.00002 -0.00100 -0.00143 -0.00243 -3.14140 D24 0.00184 -0.00002 -0.00093 -0.00074 -0.00167 0.00017 D25 -0.00253 0.00002 0.00092 0.00119 0.00211 -0.00042 D26 3.13985 0.00002 0.00084 0.00050 0.00135 3.14119 D27 3.13897 0.00002 0.00100 0.00143 0.00243 3.14139 D28 -0.00184 0.00002 0.00093 0.00074 0.00167 -0.00017 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -3.14083 0.00000 -0.00007 -0.00066 -0.00072 -3.14155 D31 3.14086 0.00000 0.00007 0.00066 0.00073 3.14158 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005647 0.001800 NO RMS Displacement 0.001453 0.001200 NO Predicted change in Energy=-5.414307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466693 1.196140 -0.079098 2 6 0 -2.489591 1.922815 0.401449 3 6 0 -2.489606 3.410298 0.401469 4 6 0 -1.466748 4.137008 -0.079110 5 1 0 -3.662050 0.160326 0.952322 6 1 0 -0.570860 1.628180 -0.500107 7 6 0 -3.675952 1.250247 0.959108 8 6 0 -3.675956 4.082827 0.959201 9 1 0 -1.455959 5.216394 -0.084525 10 6 0 -4.723948 3.395607 1.452355 11 6 0 -4.723949 1.937431 1.452300 12 1 0 -3.662053 5.172748 0.952496 13 1 0 -5.599188 3.895128 1.864232 14 1 0 -5.599196 1.437880 1.864128 15 1 0 -1.455882 0.116754 -0.084543 16 1 0 -0.570928 3.704998 -0.500179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343615 0.000000 3 C 2.485919 1.487483 0.000000 4 C 2.940868 2.485919 1.343615 0.000000 5 H 2.637486 2.187348 3.498626 4.658026 0.000000 6 H 1.080012 2.140360 2.769544 2.697049 3.717473 7 C 2.441643 1.473358 2.526697 3.780459 1.090031 8 C 3.780459 2.526697 1.473358 2.441644 3.922531 9 H 4.020273 3.486005 2.136961 1.079454 5.612996 10 C 4.218141 2.875043 2.469182 3.674835 3.441613 11 C 3.674835 2.469182 2.875043 4.218141 2.129721 12 H 4.658026 3.498626 2.187348 2.637486 5.012422 13 H 5.304581 3.962240 3.470480 4.572980 4.304977 14 H 4.572979 3.470480 3.962240 5.304582 2.493204 15 H 1.079454 2.136960 3.486005 4.020273 2.438066 16 H 2.697049 2.769544 2.140361 1.080012 4.922347 6 7 8 9 10 6 H 0.000000 7 C 3.451629 0.000000 8 C 4.218589 2.832580 0.000000 9 H 3.719058 4.663461 2.702356 0.000000 10 C 4.917728 2.438065 1.346759 4.044381 0.000000 11 C 4.599531 1.346759 2.438065 4.877827 1.458176 12 H 4.922346 3.922531 1.090031 2.438067 2.129721 13 H 6.001103 3.393152 2.133807 4.765474 1.088673 14 H 5.559675 2.133807 3.393152 5.936398 2.183645 15 H 1.800103 2.702355 4.663460 5.099641 4.877826 16 H 2.076818 4.218589 3.451629 1.800102 4.599532 11 12 13 14 15 11 C 0.000000 12 H 3.441613 0.000000 13 H 2.183645 2.493204 0.000000 14 H 1.088673 4.304977 2.457247 0.000000 15 H 4.044381 5.612995 5.936398 4.765474 0.000000 16 H 4.917729 3.717474 5.559675 6.001104 3.719058 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 -1.750465 -1.470435 -0.000212 2 6 0 -0.620324 -0.743742 0.000147 3 6 0 -0.620325 0.743742 0.000152 4 6 0 -1.750466 1.470434 -0.000145 5 1 0 0.675127 -2.506211 0.000471 6 1 0 -2.740304 -1.038409 -0.000372 7 6 0 0.690578 -1.416290 0.000257 8 6 0 0.690577 1.416290 0.000207 9 1 0 -1.762551 2.549820 0.000177 10 6 0 1.848814 0.729088 -0.000183 11 6 0 1.848815 -0.729088 -0.000149 12 1 0 0.675126 2.506211 0.000371 13 1 0 2.816116 1.228624 -0.000508 14 1 0 2.816116 -1.228623 -0.000439 15 1 0 -1.762549 -2.549821 0.000104 16 1 0 -2.740305 1.038408 -0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179882 2.3558855 1.3601334 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 186.6679253115 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_React1_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905231978E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-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 -0.000015502 0.000042698 -0.000038819 2 6 0.000060231 0.000004723 -0.000014017 3 6 0.000060428 -0.000004500 -0.000014109 4 6 -0.000015756 -0.000042850 -0.000038636 5 1 0.000007024 0.000001656 -0.000003766 6 1 -0.000017289 -0.000012821 0.000018136 7 6 -0.000031758 0.000009224 0.000026135 8 6 -0.000031683 -0.000009248 0.000026085 9 1 0.000008472 0.000019139 0.000014336 10 6 -0.000001135 0.000008203 -0.000000396 11 6 -0.000001165 -0.000008201 -0.000000387 12 1 0.000007026 -0.000001656 -0.000003778 13 1 -0.000010022 0.000005717 -0.000001611 14 1 -0.000010021 -0.000005712 -0.000001615 15 1 0.000008494 -0.000019182 0.000014326 16 1 -0.000017344 0.000012810 0.000018115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060428 RMS 0.000021324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036587 RMS 0.000011701 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 3 4 5 6 7 DE= -5.86D-07 DEPred=-5.41D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.51D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00762 0.01321 0.01665 0.01693 0.01832 Eigenvalues --- 0.01881 0.02088 0.02088 0.02188 0.02214 Eigenvalues --- 0.02429 0.02429 0.03431 0.15887 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16222 0.22000 0.22571 0.24447 0.25000 Eigenvalues --- 0.26568 0.34825 0.34844 0.34867 0.34879 Eigenvalues --- 0.35174 0.35292 0.35500 0.35515 0.35781 Eigenvalues --- 0.36368 0.37787 0.42334 0.50162 0.51596 Eigenvalues --- 0.53213 0.77155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.25070643D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03844 -0.01863 -0.01949 -0.00346 0.00314 Iteration 1 RMS(Cart)= 0.00024798 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53906 -0.00002 0.00000 -0.00001 -0.00001 2.53906 R2 2.04093 -0.00003 0.00000 -0.00005 -0.00006 2.04087 R3 2.03987 0.00002 -0.00001 0.00005 0.00004 2.03992 R4 2.81094 -0.00002 0.00003 -0.00007 -0.00004 2.81090 R5 2.78424 0.00004 0.00001 0.00008 0.00009 2.78433 R6 2.53906 -0.00002 0.00000 -0.00001 -0.00001 2.53906 R7 2.78424 0.00004 0.00001 0.00008 0.00009 2.78433 R8 2.03987 0.00002 -0.00001 0.00005 0.00004 2.03992 R9 2.04093 -0.00003 0.00000 -0.00005 -0.00006 2.04087 R10 2.05986 0.00000 0.00000 0.00000 -0.00001 2.05985 R11 2.54501 0.00000 0.00000 0.00001 0.00001 2.54502 R12 2.54501 0.00000 0.00000 0.00001 0.00001 2.54502 R13 2.05986 0.00000 0.00000 0.00000 -0.00001 2.05985 R14 2.75555 0.00000 -0.00001 0.00001 0.00000 2.75556 R15 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R16 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 A1 2.15861 0.00000 -0.00001 -0.00001 -0.00002 2.15859 A2 2.15344 0.00000 -0.00001 0.00002 0.00001 2.15345 A3 1.97114 0.00000 0.00002 -0.00001 0.00001 1.97115 A4 2.14224 0.00001 0.00001 0.00002 0.00002 2.14226 A5 2.09612 0.00000 0.00000 0.00002 0.00002 2.09614 A6 2.04482 -0.00001 0.00000 -0.00004 -0.00004 2.04478 A7 2.14224 0.00001 0.00001 0.00002 0.00002 2.14226 A8 2.04482 -0.00001 0.00000 -0.00004 -0.00004 2.04478 A9 2.09612 0.00000 0.00000 0.00002 0.00002 2.09614 A10 2.15344 0.00000 -0.00001 0.00002 0.00001 2.15345 A11 2.15861 0.00000 -0.00001 -0.00001 -0.00002 2.15859 A12 1.97114 0.00000 0.00002 -0.00001 0.00001 1.97115 A13 2.03065 -0.00002 0.00003 -0.00011 -0.00008 2.03057 A14 2.13207 0.00002 -0.00001 0.00009 0.00008 2.13216 A15 2.12046 0.00000 -0.00003 0.00002 0.00000 2.12046 A16 2.13207 0.00002 -0.00001 0.00009 0.00008 2.13216 A17 2.03065 -0.00002 0.00003 -0.00011 -0.00008 2.03057 A18 2.12046 0.00000 -0.00003 0.00002 0.00000 2.12046 A19 2.10629 -0.00001 0.00001 -0.00005 -0.00004 2.10625 A20 2.12940 0.00000 -0.00001 0.00002 0.00001 2.12941 A21 2.04749 0.00001 0.00001 0.00003 0.00003 2.04753 A22 2.10629 -0.00001 0.00001 -0.00005 -0.00004 2.10625 A23 2.12940 0.00000 -0.00001 0.00002 0.00001 2.12941 A24 2.04749 0.00001 0.00001 0.00003 0.00003 2.04753 D1 -0.00017 0.00001 -0.00027 0.00041 0.00014 -0.00003 D2 -3.14152 0.00001 -0.00025 0.00026 0.00000 -3.14152 D3 -3.14124 -0.00001 -0.00026 -0.00021 -0.00047 3.14148 D4 0.00059 -0.00001 -0.00024 -0.00037 -0.00060 -0.00001 D5 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D6 -3.14132 0.00000 0.00002 -0.00015 -0.00013 -3.14145 D7 3.14141 0.00000 -0.00002 0.00015 0.00013 3.14154 D8 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D9 -0.00045 0.00000 0.00008 0.00022 0.00031 -0.00014 D10 3.14092 0.00001 0.00009 0.00047 0.00056 3.14148 D11 3.14137 0.00000 0.00010 0.00008 0.00018 3.14155 D12 -0.00044 0.00001 0.00011 0.00032 0.00044 -0.00001 D13 3.14124 0.00001 0.00026 0.00021 0.00047 -3.14148 D14 0.00017 -0.00001 0.00027 -0.00041 -0.00014 0.00003 D15 -0.00059 0.00001 0.00024 0.00037 0.00060 0.00001 D16 3.14153 -0.00001 0.00025 -0.00025 0.00000 3.14153 D17 0.00038 0.00000 -0.00011 -0.00032 -0.00044 -0.00005 D18 -3.14143 0.00000 -0.00010 -0.00008 -0.00018 3.14158 D19 -3.14099 -0.00001 -0.00009 -0.00047 -0.00056 -3.14155 D20 0.00038 0.00000 -0.00008 -0.00022 -0.00031 0.00008 D21 0.00043 -0.00001 -0.00012 -0.00033 -0.00045 -0.00002 D22 -3.14119 -0.00001 -0.00012 -0.00031 -0.00043 3.14156 D23 -3.14140 0.00000 -0.00011 -0.00007 -0.00018 -3.14158 D24 0.00017 0.00000 -0.00011 -0.00005 -0.00017 0.00000 D25 -0.00042 0.00001 0.00012 0.00033 0.00045 0.00003 D26 3.14119 0.00001 0.00012 0.00031 0.00043 -3.14156 D27 3.14139 0.00000 0.00011 0.00007 0.00018 3.14158 D28 -0.00017 0.00000 0.00011 0.00005 0.00017 0.00000 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -3.14155 0.00000 0.00001 -0.00002 -0.00001 -3.14157 D31 3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14159 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000716 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-3.949399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 -DE/DX = 0.0 ! ! R2 R(1,6) 1.08 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3436 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4734 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0795 -DE/DX = 0.0 ! ! R9 R(4,16) 1.08 -DE/DX = 0.0 ! ! R10 R(5,7) 1.09 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3468 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3468 -DE/DX = 0.0 ! ! R13 R(8,12) 1.09 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4582 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.6792 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.3828 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.7414 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.0988 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.1598 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.7414 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.1597 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.0988 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.3828 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.6792 -DE/DX = 0.0 ! ! A12 A(9,4,16) 112.938 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.3476 -DE/DX = 0.0 ! ! A14 A(2,7,11) 122.1589 -DE/DX = 0.0 ! ! A15 A(5,7,11) 121.4936 -DE/DX = 0.0 ! ! A16 A(3,8,10) 122.1589 -DE/DX = 0.0 ! ! A17 A(3,8,12) 116.3476 -DE/DX = 0.0 ! ! A18 A(10,8,12) 121.4936 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.6814 -DE/DX = 0.0 ! ! A20 A(8,10,13) 122.0058 -DE/DX = 0.0 ! ! A21 A(11,10,13) 117.3128 -DE/DX = 0.0 ! ! A22 A(7,11,10) 120.6814 -DE/DX = 0.0 ! ! A23 A(7,11,14) 122.0058 -DE/DX = 0.0 ! ! A24 A(10,11,14) 117.3128 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0096 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -179.996 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0205 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 0.0341 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.003 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -179.9842 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.9898 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.0026 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -0.0256 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 179.9617 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 179.9872 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.0255 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -180.0205 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 0.0097 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0336 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) 179.9966 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) 0.0218 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) 180.0095 -DE/DX = 0.0 ! ! D19 D(4,3,8,10) -179.9657 -DE/DX = 0.0 ! ! D20 D(4,3,8,12) 0.0219 -DE/DX = 0.0 ! ! D21 D(2,7,11,10) 0.0246 -DE/DX = 0.0 ! ! D22 D(2,7,11,14) 180.0231 -DE/DX = 0.0 ! ! D23 D(5,7,11,10) -179.9887 -DE/DX = 0.0 ! ! D24 D(5,7,11,14) 0.0098 -DE/DX = 0.0 ! ! D25 D(3,8,10,11) -0.0243 -DE/DX = 0.0 ! ! D26 D(3,8,10,13) -180.0228 -DE/DX = 0.0 ! ! D27 D(12,8,10,11) 179.9887 -DE/DX = 0.0 ! ! D28 D(12,8,10,13) -0.0098 -DE/DX = 0.0 ! ! D29 D(8,10,11,7) 0.0008 -DE/DX = 0.0 ! ! D30 D(8,10,11,14) -179.9978 -DE/DX = 0.0 ! ! D31 D(13,10,11,7) -180.0007 -DE/DX = 0.0 ! ! D32 D(13,10,11,14) 0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466693 1.196140 -0.079098 2 6 0 -2.489591 1.922815 0.401449 3 6 0 -2.489606 3.410298 0.401469 4 6 0 -1.466748 4.137008 -0.079110 5 1 0 -3.662050 0.160326 0.952322 6 1 0 -0.570860 1.628180 -0.500107 7 6 0 -3.675952 1.250247 0.959108 8 6 0 -3.675956 4.082827 0.959201 9 1 0 -1.455959 5.216394 -0.084525 10 6 0 -4.723948 3.395607 1.452355 11 6 0 -4.723949 1.937431 1.452300 12 1 0 -3.662053 5.172748 0.952496 13 1 0 -5.599188 3.895128 1.864232 14 1 0 -5.599196 1.437880 1.864128 15 1 0 -1.455882 0.116754 -0.084543 16 1 0 -0.570928 3.704998 -0.500179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343615 0.000000 3 C 2.485919 1.487483 0.000000 4 C 2.940868 2.485919 1.343615 0.000000 5 H 2.637486 2.187348 3.498626 4.658026 0.000000 6 H 1.080012 2.140360 2.769544 2.697049 3.717473 7 C 2.441643 1.473358 2.526697 3.780459 1.090031 8 C 3.780459 2.526697 1.473358 2.441644 3.922531 9 H 4.020273 3.486005 2.136961 1.079454 5.612996 10 C 4.218141 2.875043 2.469182 3.674835 3.441613 11 C 3.674835 2.469182 2.875043 4.218141 2.129721 12 H 4.658026 3.498626 2.187348 2.637486 5.012422 13 H 5.304581 3.962240 3.470480 4.572980 4.304977 14 H 4.572979 3.470480 3.962240 5.304582 2.493204 15 H 1.079454 2.136960 3.486005 4.020273 2.438066 16 H 2.697049 2.769544 2.140361 1.080012 4.922347 6 7 8 9 10 6 H 0.000000 7 C 3.451629 0.000000 8 C 4.218589 2.832580 0.000000 9 H 3.719058 4.663461 2.702356 0.000000 10 C 4.917728 2.438065 1.346759 4.044381 0.000000 11 C 4.599531 1.346759 2.438065 4.877827 1.458176 12 H 4.922346 3.922531 1.090031 2.438067 2.129721 13 H 6.001103 3.393152 2.133807 4.765474 1.088673 14 H 5.559675 2.133807 3.393152 5.936398 2.183645 15 H 1.800103 2.702355 4.663460 5.099641 4.877826 16 H 2.076818 4.218589 3.451629 1.800102 4.599532 11 12 13 14 15 11 C 0.000000 12 H 3.441613 0.000000 13 H 2.183645 2.493204 0.000000 14 H 1.088673 4.304977 2.457247 0.000000 15 H 4.044381 5.612995 5.936398 4.765474 0.000000 16 H 4.917729 3.717474 5.559675 6.001104 3.719058 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 -1.750465 -1.470435 -0.000212 2 6 0 -0.620324 -0.743742 0.000147 3 6 0 -0.620325 0.743742 0.000152 4 6 0 -1.750466 1.470434 -0.000145 5 1 0 0.675127 -2.506211 0.000471 6 1 0 -2.740304 -1.038409 -0.000372 7 6 0 0.690578 -1.416290 0.000257 8 6 0 0.690577 1.416290 0.000207 9 1 0 -1.762551 2.549820 0.000177 10 6 0 1.848814 0.729088 -0.000183 11 6 0 1.848815 -0.729088 -0.000149 12 1 0 0.675126 2.506211 0.000371 13 1 0 2.816116 1.228624 -0.000508 14 1 0 2.816116 -1.228623 -0.000439 15 1 0 -1.762549 -2.549821 0.000104 16 1 0 -2.740305 1.038408 -0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179882 2.3558855 1.3601334 ********************************************************************** 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 -- -1.08634 -1.00941 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52463 -0.52044 -0.50333 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39492 -0.31569 Alpha virt. eigenvalues -- -0.02503 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14645 0.15761 0.17106 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23029 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366006 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937891 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366006 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849255 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841792 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169427 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169427 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843603 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138148 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138148 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849256 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 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 0.853878 0.000000 0.000000 0.000000 14 H 0.000000 0.853878 0.000000 0.000000 15 H 0.000000 0.000000 0.843603 0.000000 16 H 0.000000 0.000000 0.000000 0.841792 Mulliken charges: 1 1 C -0.366006 2 C 0.062109 3 C 0.062109 4 C -0.366006 5 H 0.150745 6 H 0.158208 7 C -0.169427 8 C -0.169427 9 H 0.156397 10 C -0.138148 11 C -0.138148 12 H 0.150744 13 H 0.146122 14 H 0.146122 15 H 0.156397 16 H 0.158208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051401 2 C 0.062109 3 C 0.062109 4 C -0.051401 7 C -0.018682 8 C -0.018682 10 C 0.007974 11 C 0.007974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0003 Tot= 0.2469 N-N= 1.866679253115D+02 E-N=-3.231327876645D+02 KE=-2.480827147286D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C8H8|ZW4415|12-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.4666931862,1.1961395836,-0.0790975362|C,-2.4895909 173,1.922814936,0.4014485598|C,-2.4896061121,3.4102982146,0.4014694141 |C,-1.4667479537,4.137008022,-0.079109599|H,-3.6620502896,0.1603258259 ,0.9523224371|H,-0.5708595709,1.6281801156,-0.500107213|C,-3.675951900 8,1.2502466008,0.9591081074|C,-3.6759561096,4.0828265138,0.9592008845| H,-1.4559590324,5.2163944418,-0.0845247755|C,-4.7239480599,3.395606775 2,1.4523554523|C,-4.7239492861,1.9374309076,1.452300458|H,-3.662053179 3,5.1727477644,0.9524963465|H,-5.5991883976,3.895127653,1.8642316325|H ,-5.5991957397,1.4378804275,1.8641277637|H,-1.455882104,0.1167535877,- 0.0845425071|H,-0.5709280407,3.7049976304,-0.500179425||Version=EM64W- G09RevD.01|State=1-A|HF=0.0872905|RMSD=5.047e-009|RMSF=2.132e-005|Dipo le=-0.087954,-0.0000015,0.0412184|PG=C01 [X(C8H8)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 16:43:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_React1_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4666931862,1.1961395836,-0.0790975362 C,0,-2.4895909173,1.922814936,0.4014485598 C,0,-2.4896061121,3.4102982146,0.4014694141 C,0,-1.4667479537,4.137008022,-0.079109599 H,0,-3.6620502896,0.1603258259,0.9523224371 H,0,-0.5708595709,1.6281801156,-0.500107213 C,0,-3.6759519008,1.2502466008,0.9591081074 C,0,-3.6759561096,4.0828265138,0.9592008845 H,0,-1.4559590324,5.2163944418,-0.0845247755 C,0,-4.7239480599,3.3956067752,1.4523554523 C,0,-4.7239492861,1.9374309076,1.452300458 H,0,-3.6620531793,5.1727477644,0.9524963465 H,0,-5.5991883976,3.895127653,1.8642316325 H,0,-5.5991957397,1.4378804275,1.8641277637 H,0,-1.455882104,0.1167535877,-0.0845425071 H,0,-0.5709280407,3.7049976304,-0.500179425 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.08 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4734 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3436 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4734 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0795 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.08 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.09 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3468 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3468 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.09 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4582 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.6792 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.3828 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 112.938 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.7414 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.0988 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.1598 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.7414 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 117.1597 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.0988 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.3828 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.6792 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 112.938 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 116.3476 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 122.1589 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 121.4936 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 122.1589 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 116.3476 calculate D2E/DX2 analytically ! ! A18 A(10,8,12) 121.4936 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 120.6814 calculate D2E/DX2 analytically ! ! A20 A(8,10,13) 122.0058 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 117.3128 calculate D2E/DX2 analytically ! ! A22 A(7,11,10) 120.6814 calculate D2E/DX2 analytically ! ! A23 A(7,11,14) 122.0058 calculate D2E/DX2 analytically ! ! A24 A(10,11,14) 117.3128 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0096 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -179.996 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -179.9795 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 0.0341 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.003 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -179.9842 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 179.9898 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 0.0026 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -0.0256 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 179.9617 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 179.9872 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.0255 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) 179.9795 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 0.0097 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) -0.0336 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) 179.9966 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) 0.0218 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,12) -179.9905 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,10) -179.9657 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,12) 0.0219 calculate D2E/DX2 analytically ! ! D21 D(2,7,11,10) 0.0246 calculate D2E/DX2 analytically ! ! D22 D(2,7,11,14) -179.9769 calculate D2E/DX2 analytically ! ! D23 D(5,7,11,10) -179.9887 calculate D2E/DX2 analytically ! ! D24 D(5,7,11,14) 0.0098 calculate D2E/DX2 analytically ! ! D25 D(3,8,10,11) -0.0243 calculate D2E/DX2 analytically ! ! D26 D(3,8,10,13) 179.9772 calculate D2E/DX2 analytically ! ! D27 D(12,8,10,11) 179.9887 calculate D2E/DX2 analytically ! ! D28 D(12,8,10,13) -0.0098 calculate D2E/DX2 analytically ! ! D29 D(8,10,11,7) 0.0008 calculate D2E/DX2 analytically ! ! D30 D(8,10,11,14) -179.9978 calculate D2E/DX2 analytically ! ! D31 D(13,10,11,7) 179.9993 calculate D2E/DX2 analytically ! ! D32 D(13,10,11,14) 0.0007 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 -1.466693 1.196140 -0.079098 2 6 0 -2.489591 1.922815 0.401449 3 6 0 -2.489606 3.410298 0.401469 4 6 0 -1.466748 4.137008 -0.079110 5 1 0 -3.662050 0.160326 0.952322 6 1 0 -0.570860 1.628180 -0.500107 7 6 0 -3.675952 1.250247 0.959108 8 6 0 -3.675956 4.082827 0.959201 9 1 0 -1.455959 5.216394 -0.084525 10 6 0 -4.723948 3.395607 1.452355 11 6 0 -4.723949 1.937431 1.452300 12 1 0 -3.662053 5.172748 0.952496 13 1 0 -5.599188 3.895128 1.864232 14 1 0 -5.599196 1.437880 1.864128 15 1 0 -1.455882 0.116754 -0.084543 16 1 0 -0.570928 3.704998 -0.500179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343615 0.000000 3 C 2.485919 1.487483 0.000000 4 C 2.940868 2.485919 1.343615 0.000000 5 H 2.637486 2.187348 3.498626 4.658026 0.000000 6 H 1.080012 2.140360 2.769544 2.697049 3.717473 7 C 2.441643 1.473358 2.526697 3.780459 1.090031 8 C 3.780459 2.526697 1.473358 2.441644 3.922531 9 H 4.020273 3.486005 2.136961 1.079454 5.612996 10 C 4.218141 2.875043 2.469182 3.674835 3.441613 11 C 3.674835 2.469182 2.875043 4.218141 2.129721 12 H 4.658026 3.498626 2.187348 2.637486 5.012422 13 H 5.304581 3.962240 3.470480 4.572980 4.304977 14 H 4.572979 3.470480 3.962240 5.304582 2.493204 15 H 1.079454 2.136960 3.486005 4.020273 2.438066 16 H 2.697049 2.769544 2.140361 1.080012 4.922347 6 7 8 9 10 6 H 0.000000 7 C 3.451629 0.000000 8 C 4.218589 2.832580 0.000000 9 H 3.719058 4.663461 2.702356 0.000000 10 C 4.917728 2.438065 1.346759 4.044381 0.000000 11 C 4.599531 1.346759 2.438065 4.877827 1.458176 12 H 4.922346 3.922531 1.090031 2.438067 2.129721 13 H 6.001103 3.393152 2.133807 4.765474 1.088673 14 H 5.559675 2.133807 3.393152 5.936398 2.183645 15 H 1.800103 2.702355 4.663460 5.099641 4.877826 16 H 2.076818 4.218589 3.451629 1.800102 4.599532 11 12 13 14 15 11 C 0.000000 12 H 3.441613 0.000000 13 H 2.183645 2.493204 0.000000 14 H 1.088673 4.304977 2.457247 0.000000 15 H 4.044381 5.612995 5.936398 4.765474 0.000000 16 H 4.917729 3.717474 5.559675 6.001104 3.719058 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 -1.750465 -1.470435 -0.000212 2 6 0 -0.620324 -0.743742 0.000147 3 6 0 -0.620325 0.743742 0.000152 4 6 0 -1.750466 1.470434 -0.000145 5 1 0 0.675127 -2.506211 0.000471 6 1 0 -2.740304 -1.038409 -0.000372 7 6 0 0.690578 -1.416290 0.000257 8 6 0 0.690577 1.416290 0.000207 9 1 0 -1.762551 2.549820 0.000177 10 6 0 1.848814 0.729088 -0.000183 11 6 0 1.848815 -0.729088 -0.000149 12 1 0 0.675126 2.506211 0.000371 13 1 0 2.816116 1.228624 -0.000508 14 1 0 2.816116 -1.228623 -0.000439 15 1 0 -1.762549 -2.549821 0.000104 16 1 0 -2.740305 1.038408 -0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179882 2.3558855 1.3601334 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 186.6679253115 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_React1_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905231978E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-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 -- -1.08634 -1.00941 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52463 -0.52044 -0.50333 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39492 -0.31569 Alpha virt. eigenvalues -- -0.02503 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14645 0.15761 0.17106 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23029 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366006 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937891 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366006 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849255 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841792 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169427 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169427 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843603 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138148 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138148 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849256 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 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 0.853878 0.000000 0.000000 0.000000 14 H 0.000000 0.853878 0.000000 0.000000 15 H 0.000000 0.000000 0.843603 0.000000 16 H 0.000000 0.000000 0.000000 0.841792 Mulliken charges: 1 1 C -0.366006 2 C 0.062109 3 C 0.062109 4 C -0.366006 5 H 0.150745 6 H 0.158208 7 C -0.169427 8 C -0.169427 9 H 0.156397 10 C -0.138148 11 C -0.138148 12 H 0.150744 13 H 0.146122 14 H 0.146122 15 H 0.156397 16 H 0.158208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051401 2 C 0.062109 3 C 0.062109 4 C -0.051401 7 C -0.018682 8 C -0.018682 10 C 0.007974 11 C 0.007974 APT charges: 1 1 C -0.463294 2 C 0.072209 3 C 0.072209 4 C -0.463294 5 H 0.172903 6 H 0.165530 7 C -0.193732 8 C -0.193732 9 H 0.221132 10 C -0.153130 11 C -0.153131 12 H 0.172903 13 H 0.178359 14 H 0.178359 15 H 0.221132 16 H 0.165530 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076633 2 C 0.072209 3 C 0.072209 4 C -0.076633 7 C -0.020829 8 C -0.020829 10 C 0.025229 11 C 0.025229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0003 Tot= 0.2469 N-N= 1.866679253115D+02 E-N=-3.231327876626D+02 KE=-2.480827147089D+01 Exact polarizability: 107.323 0.000 101.906 0.002 0.001 13.023 Approx polarizability: 84.773 0.000 65.485 0.001 0.000 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.4964 -0.3824 -0.0031 0.2636 1.0649 2.3355 Low frequencies --- 6.3582 194.4429 337.1733 Diagonal vibrational polarizability: 2.6905710 2.6604376 10.8009011 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 6.3578 194.4429 337.1733 Red. masses -- 3.1296 3.1731 2.5155 Frc consts -- 0.0001 0.0707 0.1685 IR Inten -- 0.0000 0.8178 0.0685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 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 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 5 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 6 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 7 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 8 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 9 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 10 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 11 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 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 -0.24 0.00 0.00 -0.34 0.03 0.01 0.00 15 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2768 410.9298 419.8671 Red. masses -- 2.0943 2.2750 2.9210 Frc consts -- 0.1841 0.2263 0.3034 IR Inten -- 0.0000 9.3305 2.1020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 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 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 5 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 6 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 7 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 8 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 9 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 10 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 11 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 12 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 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 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 15 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5322 553.9477 576.4967 Red. masses -- 4.7285 6.8549 1.0733 Frc consts -- 0.6247 1.2393 0.2102 IR Inten -- 0.4046 0.8631 12.2952 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 0.05 3 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 0.05 4 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 -0.01 5 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 -0.25 6 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 -0.48 7 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 -0.02 8 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 -0.02 9 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 0.43 10 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 0.01 11 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 0.01 12 1 -0.08 -0.11 0.00 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 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 -0.11 15 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 0.43 16 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 595.0174 707.7306 805.4487 Red. masses -- 1.1187 2.6665 1.2630 Frc consts -- 0.2334 0.7869 0.4828 IR Inten -- 0.0000 0.0000 73.0495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 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 0.00 0.00 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 6 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 7 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 8 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 9 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 10 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 11 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 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 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 15 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6091 836.6613 895.7682 Red. masses -- 5.9979 3.4499 1.5248 Frc consts -- 2.3623 1.4228 0.7209 IR Inten -- 1.9292 0.7520 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 2 6 0.13 -0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 3 6 -0.13 -0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 4 6 -0.15 0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 5 1 0.09 -0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 6 1 0.22 0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 7 6 -0.07 -0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 8 6 0.07 -0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 9 1 -0.02 0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 10 6 0.31 0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 11 6 -0.31 0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 12 1 -0.09 -0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 0.34 0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 -0.34 0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 15 1 0.02 0.07 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 16 1 -0.22 0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 951.5210 954.2434 958.8991 Red. masses -- 1.5682 1.5645 1.4496 Frc consts -- 0.8366 0.8393 0.7853 IR Inten -- 5.9384 2.6768 0.0370 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 2 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 3 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 5 1 -0.05 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 6 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 7 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 8 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 9 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 10 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 11 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 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 -0.08 -0.05 0.00 0.08 0.16 0.00 0.00 0.00 -0.42 15 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 16 1 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7426 1029.2222 1036.8071 Red. masses -- 1.6673 1.3926 1.3613 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0000 187.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 2 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 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 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 5 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 6 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 7 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 8 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 -0.49 10 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 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 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 15 1 0.00 0.00 -0.05 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 -- 1099.1246 1163.6467 1194.5557 Red. masses -- 1.8780 1.4184 1.0638 Frc consts -- 1.3367 1.1316 0.8944 IR Inten -- 3.3494 16.1305 3.3851 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 2 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 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 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 5 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 6 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 7 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 8 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 9 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 10 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 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 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 15 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 16 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0722 1314.9940 1330.1255 Red. masses -- 1.3563 1.2500 1.1720 Frc consts -- 1.2849 1.2736 1.2217 IR Inten -- 0.0115 7.4012 33.1922 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 2 6 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 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 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 5 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 6 1 0.04 0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 7 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 8 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 9 1 0.14 -0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 10 6 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 11 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.02 -0.05 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 0.00 -0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 15 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 16 1 -0.04 0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.7098 1378.1096 1415.0077 Red. masses -- 1.5165 1.7722 6.0152 Frc consts -- 1.6398 1.9830 7.0960 IR Inten -- 2.0669 4.0735 23.3124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 2 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 3 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 4 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 5 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 6 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 7 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 8 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 9 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 10 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 11 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 12 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 13 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 14 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 15 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 16 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.7260 1748.4710 1748.5895 Red. masses -- 10.1092 9.7324 9.4677 Frc consts -- 17.5333 17.5303 17.0557 IR Inten -- 0.3023 1.3498 0.8816 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.00 -0.31 -0.21 0.00 0.28 0.17 0.00 2 6 -0.14 -0.08 0.00 0.36 0.30 0.00 -0.32 -0.18 0.00 3 6 -0.14 0.08 0.00 0.36 -0.31 0.00 0.32 -0.18 0.00 4 6 0.07 -0.06 0.00 -0.31 0.21 0.00 -0.28 0.17 0.00 5 1 -0.04 0.16 0.00 0.11 0.07 0.00 -0.04 -0.11 0.00 6 1 0.03 -0.01 0.00 -0.18 0.09 0.00 0.16 -0.09 0.00 7 6 0.40 0.18 0.00 0.07 0.07 0.00 -0.22 -0.11 0.00 8 6 0.40 -0.18 0.00 0.08 -0.07 0.00 0.22 -0.11 0.00 9 1 0.01 -0.06 0.00 -0.02 0.19 0.00 0.03 0.17 0.00 10 6 -0.31 0.30 0.00 -0.11 0.11 0.00 -0.25 0.14 0.00 11 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 0.25 0.14 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 -0.22 -0.05 0.00 -0.08 0.00 0.00 0.04 -0.19 0.00 15 1 0.01 0.06 0.00 -0.02 -0.19 0.00 -0.03 0.17 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 -- 1765.9756 2726.9157 2726.9999 Red. masses -- 9.7949 1.0956 1.0941 Frc consts -- 17.9978 4.8002 4.7940 IR Inten -- 0.0374 43.3037 37.1566 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.12 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 0.12 0.00 -0.04 -0.05 0.00 0.04 0.05 0.00 5 1 -0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 6 1 0.10 -0.04 0.00 0.50 -0.18 0.00 0.49 -0.18 0.00 7 6 0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 -0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 0.02 0.12 0.00 -0.04 0.46 0.00 0.04 -0.46 0.00 10 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.04 0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 15 1 -0.02 0.12 0.00 -0.04 -0.46 0.00 -0.04 -0.47 0.00 16 1 -0.10 -0.04 0.00 0.50 0.18 0.00 -0.49 -0.18 0.00 37 38 39 A A A Frequencies -- 2745.0047 2748.6136 2755.6445 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7504 4.7595 4.8021 IR Inten -- 96.7839 38.8875 97.7638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.54 0.00 0.01 0.60 0.00 0.01 0.44 0.00 6 1 -0.06 0.02 0.00 -0.06 0.02 0.00 -0.05 0.02 0.00 7 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 8 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 9 1 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 10 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 11 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 -0.01 0.44 0.00 13 1 -0.39 -0.20 0.00 0.32 0.16 0.00 0.49 0.25 0.00 14 1 0.39 -0.20 0.00 0.32 -0.16 0.00 -0.49 0.25 0.00 15 1 0.01 0.06 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 1 0.06 0.02 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.4684 2781.8932 2788.6550 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8638 4.8076 4.8319 IR Inten -- 190.7078 239.6199 114.8461 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 5 1 0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 6 1 -0.07 0.03 0.00 0.43 -0.19 0.00 -0.42 0.18 0.00 7 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.06 0.00 -0.01 0.52 0.00 -0.01 0.53 0.00 10 6 0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 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 -0.54 0.27 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 15 1 0.00 -0.06 0.00 0.01 0.52 0.00 -0.01 -0.53 0.00 16 1 -0.07 -0.03 0.00 -0.43 -0.19 0.00 -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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 -- 560.82903 766.056421326.88542 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06528 Rotational constants (GHZ): 3.21799 2.35589 1.36013 Zero-point vibrational energy 325785.0 (Joules/Mol) 77.86448 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.15 279.76 485.12 555.77 591.24 (Kelvin) 604.09 681.31 797.01 829.45 856.10 1018.27 1158.86 1176.36 1203.77 1288.81 1369.02 1372.94 1379.64 1415.38 1480.82 1491.73 1581.39 1674.23 1718.70 1824.47 1891.98 1913.75 1949.12 1982.79 2035.88 2468.54 2515.66 2515.83 2540.84 3923.42 3923.54 3949.44 3954.64 3964.75 3977.45 4002.52 4012.25 Zero-point correction= 0.124085 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090843 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 86.962 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.543 19.290 Vibration 1 0.593 1.987 8.911 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.225 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.447 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 0.164115D-41 -41.784851 -96.213176 Total V=0 0.195048D+16 15.290142 35.206854 Vib (Bot) 0.145527D-54 -54.837057 -126.266990 Vib (Bot) 1 0.325924D+02 1.513116 3.484078 Vib (Bot) 2 0.102762D+01 0.011833 0.027247 Vib (Bot) 3 0.551692D+00 -0.258303 -0.594766 Vib (Bot) 4 0.466008D+00 -0.331607 -0.763553 Vib (Bot) 5 0.430242D+00 -0.366288 -0.843408 Vib (Bot) 6 0.418245D+00 -0.378569 -0.871688 Vib (Bot) 7 0.355143D+00 -0.449597 -1.035235 Vib (Bot) 8 0.282224D+00 -0.549406 -1.265055 Vib (Bot) 9 0.265251D+00 -0.576343 -1.327078 Vib (Bot) 10 0.252235D+00 -0.598194 -1.377392 Vib (V=0) 0.172956D+03 2.237936 5.153039 Vib (V=0) 1 0.330962D+02 1.519778 3.499418 Vib (V=0) 2 0.164281D+01 0.215586 0.496406 Vib (V=0) 3 0.124456D+01 0.095015 0.218779 Vib (V=0) 4 0.118349D+01 0.073166 0.168471 Vib (V=0) 5 0.115963D+01 0.064318 0.148098 Vib (V=0) 6 0.115187D+01 0.061402 0.141383 Vib (V=0) 7 0.111329D+01 0.046609 0.107321 Vib (V=0) 8 0.107415D+01 0.031066 0.071531 Vib (V=0) 9 0.106600D+01 0.027758 0.063915 Vib (V=0) 10 0.106002D+01 0.025314 0.058288 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270277D+06 5.431809 12.507202 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015502 0.000042698 -0.000038819 2 6 0.000060231 0.000004723 -0.000014016 3 6 0.000060428 -0.000004499 -0.000014109 4 6 -0.000015756 -0.000042851 -0.000038636 5 1 0.000007024 0.000001656 -0.000003766 6 1 -0.000017290 -0.000012821 0.000018136 7 6 -0.000031758 0.000009224 0.000026136 8 6 -0.000031683 -0.000009248 0.000026084 9 1 0.000008472 0.000019139 0.000014336 10 6 -0.000001135 0.000008204 -0.000000395 11 6 -0.000001164 -0.000008202 -0.000000386 12 1 0.000007026 -0.000001656 -0.000003778 13 1 -0.000010022 0.000005717 -0.000001612 14 1 -0.000010021 -0.000005712 -0.000001615 15 1 0.000008494 -0.000019182 0.000014326 16 1 -0.000017344 0.000012810 0.000018116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060428 RMS 0.000021324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036586 RMS 0.000011701 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 0.02893 Eigenvalues --- 0.03046 0.04437 0.04448 0.08569 0.08589 Eigenvalues --- 0.10410 0.10591 0.10776 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14738 0.15352 0.16556 Eigenvalues --- 0.18516 0.26236 0.26378 0.26900 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28086 0.37885 Eigenvalues --- 0.38733 0.39908 0.42612 0.66342 0.71789 Eigenvalues --- 0.75008 0.76595 Angle between quadratic step and forces= 62.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026836 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53906 -0.00002 0.00000 -0.00004 -0.00004 2.53902 R2 2.04093 -0.00003 0.00000 -0.00010 -0.00010 2.04082 R3 2.03987 0.00002 0.00000 0.00009 0.00009 2.03996 R4 2.81094 -0.00002 0.00000 -0.00005 -0.00005 2.81089 R5 2.78424 0.00004 0.00000 0.00011 0.00011 2.78435 R6 2.53906 -0.00002 0.00000 -0.00004 -0.00004 2.53902 R7 2.78424 0.00004 0.00000 0.00011 0.00011 2.78435 R8 2.03987 0.00002 0.00000 0.00009 0.00009 2.03996 R9 2.04093 -0.00003 0.00000 -0.00010 -0.00010 2.04082 R10 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R11 2.54501 0.00000 0.00000 -0.00002 -0.00002 2.54499 R12 2.54501 0.00000 0.00000 -0.00002 -0.00002 2.54499 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75555 0.00000 0.00000 0.00002 0.00002 2.75557 R15 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R16 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 A1 2.15861 0.00000 0.00000 0.00006 0.00006 2.15867 A2 2.15344 0.00000 0.00000 -0.00001 -0.00002 2.15342 A3 1.97114 0.00000 0.00000 -0.00004 -0.00004 1.97110 A4 2.14224 0.00001 0.00000 0.00006 0.00006 2.14230 A5 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A6 2.04482 -0.00001 0.00000 -0.00006 -0.00006 2.04476 A7 2.14224 0.00001 0.00000 0.00006 0.00006 2.14230 A8 2.04482 -0.00001 0.00000 -0.00006 -0.00006 2.04476 A9 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A10 2.15344 0.00000 0.00000 -0.00002 -0.00002 2.15342 A11 2.15861 0.00000 0.00000 0.00006 0.00006 2.15867 A12 1.97114 0.00000 0.00000 -0.00004 -0.00004 1.97110 A13 2.03065 -0.00002 0.00000 -0.00015 -0.00015 2.03050 A14 2.13207 0.00002 0.00000 0.00012 0.00012 2.13219 A15 2.12046 0.00000 0.00000 0.00003 0.00003 2.12050 A16 2.13207 0.00002 0.00000 0.00012 0.00012 2.13219 A17 2.03065 -0.00002 0.00000 -0.00015 -0.00015 2.03050 A18 2.12046 0.00000 0.00000 0.00003 0.00003 2.12050 A19 2.10629 -0.00001 0.00000 -0.00006 -0.00006 2.10623 A20 2.12940 0.00000 0.00000 0.00002 0.00002 2.12942 A21 2.04749 0.00001 0.00000 0.00004 0.00004 2.04754 A22 2.10629 -0.00001 0.00000 -0.00006 -0.00006 2.10623 A23 2.12940 0.00000 0.00000 0.00002 0.00002 2.12942 A24 2.04749 0.00001 0.00000 0.00004 0.00004 2.04754 D1 -0.00017 0.00001 0.00000 0.00017 0.00017 0.00000 D2 -3.14152 0.00001 0.00000 -0.00007 -0.00007 -3.14159 D3 -3.14124 -0.00001 0.00000 -0.00036 -0.00036 -3.14159 D4 0.00059 -0.00001 0.00000 -0.00059 -0.00059 0.00000 D5 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D6 -3.14132 0.00000 0.00000 -0.00026 -0.00026 -3.14157 D7 3.14141 0.00000 0.00000 0.00020 0.00020 -3.14157 D8 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D9 -0.00045 0.00000 0.00000 0.00043 0.00043 -0.00001 D10 3.14092 0.00001 0.00000 0.00065 0.00065 3.14158 D11 3.14137 0.00000 0.00000 0.00021 0.00021 3.14158 D12 -0.00044 0.00001 0.00000 0.00043 0.00043 -0.00001 D13 3.14124 0.00001 0.00000 0.00036 0.00036 -3.14159 D14 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D15 -0.00059 0.00001 0.00000 0.00059 0.00059 0.00000 D16 3.14153 -0.00001 0.00000 0.00006 0.00006 -3.14159 D17 0.00038 0.00000 0.00000 -0.00039 -0.00039 -0.00001 D18 -3.14143 0.00000 0.00000 -0.00018 -0.00018 3.14158 D19 -3.14099 -0.00001 0.00000 -0.00061 -0.00061 3.14158 D20 0.00038 0.00000 0.00000 -0.00040 -0.00040 -0.00001 D21 0.00043 -0.00001 0.00000 -0.00043 -0.00043 0.00000 D22 -3.14119 -0.00001 0.00000 -0.00040 -0.00040 -3.14159 D23 -3.14140 0.00000 0.00000 -0.00020 -0.00020 3.14159 D24 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D25 -0.00042 0.00001 0.00000 0.00043 0.00043 0.00000 D26 3.14119 0.00001 0.00000 0.00040 0.00040 -3.14159 D27 3.14139 0.00000 0.00000 0.00020 0.00020 3.14159 D28 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D30 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D31 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000765 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-4.375257D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 -DE/DX = 0.0 ! ! R2 R(1,6) 1.08 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3436 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4734 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0795 -DE/DX = 0.0 ! ! R9 R(4,16) 1.08 -DE/DX = 0.0 ! ! R10 R(5,7) 1.09 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3468 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3468 -DE/DX = 0.0 ! ! R13 R(8,12) 1.09 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4582 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.6792 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.3828 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.7414 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.0988 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.1598 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.7414 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.1597 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.0988 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.3828 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.6792 -DE/DX = 0.0 ! ! A12 A(9,4,16) 112.938 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.3476 -DE/DX = 0.0 ! ! A14 A(2,7,11) 122.1589 -DE/DX = 0.0 ! ! A15 A(5,7,11) 121.4936 -DE/DX = 0.0 ! ! A16 A(3,8,10) 122.1589 -DE/DX = 0.0 ! ! A17 A(3,8,12) 116.3476 -DE/DX = 0.0 ! ! A18 A(10,8,12) 121.4936 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.6814 -DE/DX = 0.0 ! ! A20 A(8,10,13) 122.0058 -DE/DX = 0.0 ! ! A21 A(11,10,13) 117.3128 -DE/DX = 0.0 ! ! A22 A(7,11,10) 120.6814 -DE/DX = 0.0 ! ! A23 A(7,11,14) 122.0058 -DE/DX = 0.0 ! ! A24 A(10,11,14) 117.3128 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0096 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -179.996 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -179.9795 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 0.0341 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.003 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -179.9842 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -180.0102 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.0026 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -0.0256 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 179.9617 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 179.9872 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.0255 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -180.0205 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 0.0097 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0336 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) -180.0034 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) 0.0218 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) 180.0095 -DE/DX = 0.0 ! ! D19 D(4,3,8,10) 180.0343 -DE/DX = 0.0 ! ! D20 D(4,3,8,12) 0.0219 -DE/DX = 0.0 ! ! D21 D(2,7,11,10) 0.0246 -DE/DX = 0.0 ! ! D22 D(2,7,11,14) -179.9769 -DE/DX = 0.0 ! ! D23 D(5,7,11,10) 180.0113 -DE/DX = 0.0 ! ! D24 D(5,7,11,14) 0.0098 -DE/DX = 0.0 ! ! D25 D(3,8,10,11) -0.0243 -DE/DX = 0.0 ! ! D26 D(3,8,10,13) -180.0228 -DE/DX = 0.0 ! ! D27 D(12,8,10,11) 179.9887 -DE/DX = 0.0 ! ! D28 D(12,8,10,13) -0.0098 -DE/DX = 0.0 ! ! D29 D(8,10,11,7) 0.0008 -DE/DX = 0.0 ! ! D30 D(8,10,11,14) -179.9978 -DE/DX = 0.0 ! ! D31 D(13,10,11,7) -180.0007 -DE/DX = 0.0 ! ! D32 D(13,10,11,14) 0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPM6|ZDO|C8H8|ZW4415|12-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.4666931862,1.1961395836,-0.0790975362|C,-2.48 95909173,1.922814936,0.4014485598|C,-2.4896061121,3.4102982146,0.40146 94141|C,-1.4667479537,4.137008022,-0.079109599|H,-3.6620502896,0.16032 58259,0.9523224371|H,-0.5708595709,1.6281801156,-0.500107213|C,-3.6759 519008,1.2502466008,0.9591081074|C,-3.6759561096,4.0828265138,0.959200 8845|H,-1.4559590324,5.2163944418,-0.0845247755|C,-4.7239480599,3.3956 067752,1.4523554523|C,-4.7239492861,1.9374309076,1.452300458|H,-3.6620 531793,5.1727477644,0.9524963465|H,-5.5991883976,3.895127653,1.8642316 325|H,-5.5991957397,1.4378804275,1.8641277637|H,-1.455882104,0.1167535 877,-0.0845425071|H,-0.5709280407,3.7049976304,-0.500179425||Version=E M64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=5.662e-010|RMSF=2.132e-005 |ZeroPoint=0.124085|Thermal=0.1312173|Dipole=-0.087954,-0.0000015,0.04 12184|DipoleDeriv=-0.4809011,0.1356881,0.0103727,0.0056333,-0.4452158, -0.0026601,0.0102682,-0.0636691,-0.4637663,0.1107582,0.0444493,-0.0028 401,0.2397724,-0.0003632,-0.112683,-0.0028199,-0.0207622,0.1062332,0.1 107633,-0.0444452,-0.0028393,-0.2397718,-0.0003729,0.1126761,-0.002832 4,0.020763,0.1062376,-0.4808944,-0.1356872,0.0103715,-0.0056337,-0.445 2205,0.0026624,0.0102705,0.0636739,-0.4637682,0.0832421,0.0173464,0.03 53529,0.0019008,0.293663,-0.0008514,0.0353475,-0.0080757,0.1418025,0.2 575162,-0.1050232,-0.0300743,0.0464877,0.0314481,-0.0218487,-0.0300165 ,0.0492743,0.2076252,-0.0731957,0.0373524,-0.0597675,0.0031275,-0.3356 468,-0.0014572,-0.0597185,-0.0177499,-0.1723521,-0.0732027,-0.0373518, -0.0597735,-0.0031219,-0.3356482,0.0014484,-0.0597271,0.0177303,-0.172 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 16:43:48 2018.