Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9164. 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 05-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\diene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.01637 0.25285 -0.58958 C 2.1442 1.18904 -0.14679 C 0.89258 0.82228 0.508 C 0.57836 -0.59674 0.64601 C 1.55162 -1.5571 0.13139 C 2.71039 -1.15503 -0.44265 H 0.09558 2.82006 0.5502 H 3.95752 0.52289 -1.06343 H 2.35211 2.25418 -0.25552 C -0.02498 1.78283 0.83983 C -0.64392 -1.02117 1.10366 H 1.31247 -2.61359 0.2465 H 3.44371 -1.87304 -0.81043 H -1.25114 -0.43749 1.78911 H -0.86069 1.61939 1.5101 H -0.90806 -2.07121 1.13385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 estimate D2E/DX2 ! ! R2 R(1,6) 1.4482 estimate D2E/DX2 ! ! R3 R(1,8) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.4594 estimate D2E/DX2 ! ! R5 R(2,9) 1.0907 estimate D2E/DX2 ! ! R6 R(3,4) 1.4599 estimate D2E/DX2 ! ! R7 R(3,10) 1.3692 estimate D2E/DX2 ! ! R8 R(4,5) 1.4609 estimate D2E/DX2 ! ! R9 R(4,11) 1.3724 estimate D2E/DX2 ! ! R10 R(5,6) 1.3542 estimate D2E/DX2 ! ! R11 R(5,12) 1.0893 estimate D2E/DX2 ! ! R12 R(6,13) 1.0902 estimate D2E/DX2 ! ! R13 R(7,10) 1.0836 estimate D2E/DX2 ! ! R14 R(10,15) 1.0837 estimate D2E/DX2 ! ! R15 R(11,14) 1.0859 estimate D2E/DX2 ! ! R16 R(11,16) 1.0832 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1928 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.881 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.9262 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6966 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3234 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.9772 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.1169 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4759 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.9798 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.5323 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.5873 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.4958 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6132 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.0046 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.3727 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.8252 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.6401 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.5347 estimate D2E/DX2 ! ! A19 A(3,10,7) 122.152 estimate D2E/DX2 ! ! A20 A(3,10,15) 124.1176 estimate D2E/DX2 ! ! A21 A(7,10,15) 113.2951 estimate D2E/DX2 ! ! A22 A(4,11,14) 122.837 estimate D2E/DX2 ! ! A23 A(4,11,16) 121.7537 estimate D2E/DX2 ! ! A24 A(14,11,16) 111.537 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.1402 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.4825 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -178.9843 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.393 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.276 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7783 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.6043 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.3413 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.6345 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -174.2056 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 178.9624 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 6.3912 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.7543 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -172.1582 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 173.2863 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.3738 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 5.9133 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -166.0013 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -166.4431 estimate D2E/DX2 ! ! D20 D(4,3,10,15) 21.6423 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.5979 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 179.491 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 173.5916 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -7.5152 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -28.9259 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 175.1159 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 158.369 estimate D2E/DX2 ! ! D28 D(5,4,11,16) 2.4108 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -1.1484 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 178.9081 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -179.9934 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.0631 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.016373 0.252854 -0.589578 2 6 0 2.144204 1.189040 -0.146793 3 6 0 0.892581 0.822280 0.507997 4 6 0 0.578358 -0.596743 0.646011 5 6 0 1.551617 -1.557099 0.131390 6 6 0 2.710393 -1.155027 -0.442653 7 1 0 0.095581 2.820055 0.550204 8 1 0 3.957524 0.522889 -1.063425 9 1 0 2.352111 2.254183 -0.255517 10 6 0 -0.024982 1.782827 0.839828 11 6 0 -0.643923 -1.021174 1.103655 12 1 0 1.312465 -2.613588 0.246503 13 1 0 3.443713 -1.873040 -0.810430 14 1 0 -1.251136 -0.437491 1.789111 15 1 0 -0.860690 1.619388 1.510100 16 1 0 -0.908059 -2.071214 1.133854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353950 0.000000 3 C 2.457521 1.459391 0.000000 4 C 2.862239 2.503884 1.459935 0.000000 5 C 2.437465 2.823088 2.497520 1.460942 0.000000 6 C 1.448219 2.429558 2.849196 2.458138 1.354234 7 H 4.052240 2.709773 2.151301 3.452066 4.631946 8 H 1.087757 2.138247 3.457293 3.948988 3.397399 9 H 2.134984 1.090677 2.182551 3.476598 3.913612 10 C 3.692406 2.455885 1.369191 2.462506 3.760672 11 C 4.229415 3.771249 2.472645 1.372425 2.460266 12 H 3.437852 3.912346 3.471292 2.183159 1.089318 13 H 2.179638 3.391972 3.938435 3.458383 2.137024 14 H 4.934204 4.233398 2.797105 2.163120 3.443397 15 H 4.616024 3.458306 2.171071 2.780062 4.220206 16 H 4.875723 4.646033 3.465012 2.149765 2.705412 6 7 8 9 10 6 C 0.000000 7 H 4.860482 0.000000 8 H 2.180847 4.774450 0.000000 9 H 3.433089 2.461976 2.495485 0.000000 10 C 4.214027 1.083633 4.590225 2.659423 0.000000 11 C 3.696001 3.950723 5.315419 4.642363 2.883594 12 H 2.134605 5.576515 4.306940 5.002807 4.633494 13 H 1.090211 5.923382 2.463429 4.305054 5.302882 14 H 4.603188 3.736327 6.015765 4.940547 2.708210 15 H 4.925775 1.810374 5.571403 3.720545 1.083690 16 H 4.051909 5.027171 5.935596 5.591790 3.964834 11 12 13 14 15 11 C 0.000000 12 H 2.664197 0.000000 13 H 4.593274 2.491533 0.000000 14 H 1.085930 3.699606 5.555180 0.000000 15 H 2.680439 4.923146 6.009143 2.112119 0.000000 16 H 1.083173 2.451997 4.770475 1.793353 3.710033 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 1.864241 0.708778 -0.008210 2 6 0 0.703591 1.405690 0.011437 3 6 0 -0.592233 0.736002 0.058155 4 6 0 -0.613108 -0.723741 0.046965 5 6 0 0.672117 -1.417218 0.006508 6 6 0 1.844371 -0.739305 -0.007800 7 1 0 -1.751817 2.521450 -0.251095 8 1 0 2.832056 1.204973 -0.026653 9 1 0 0.696874 2.496314 0.003080 10 6 0 -1.751154 1.458207 -0.041874 11 6 0 -1.786911 -1.425017 -0.071139 12 1 0 0.646766 -2.506241 0.007050 13 1 0 2.803054 -1.258277 -0.020294 14 1 0 -2.739665 -1.042216 0.282367 15 1 0 -2.733087 1.068255 0.199228 16 1 0 -1.799672 -2.504631 -0.157942 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2800648 2.3353238 1.3667640 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 186.7652709849 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) = 0.984065463954E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0040 ********************************************************************** 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 -- -1.08965 -1.00568 -0.98160 -0.89217 -0.83459 Alpha occ. eigenvalues -- -0.76615 -0.71652 -0.62532 -0.59930 -0.58456 Alpha occ. eigenvalues -- -0.52427 -0.52174 -0.49964 -0.49461 -0.47959 Alpha occ. eigenvalues -- -0.44749 -0.42717 -0.39192 -0.38814 -0.30918 Alpha virt. eigenvalues -- -0.03063 0.03831 0.03891 0.09691 0.14722 Alpha virt. eigenvalues -- 0.14902 0.16383 0.17285 0.18946 0.19726 Alpha virt. eigenvalues -- 0.19865 0.21270 0.21637 0.22022 0.22194 Alpha virt. eigenvalues -- 0.22481 0.22689 0.22953 0.23021 0.24102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139995 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165847 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.950142 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.940588 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.171989 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847770 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853322 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849026 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.350242 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.359275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848722 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854106 0.000000 0.000000 0.000000 14 H 0.000000 0.842336 0.000000 0.000000 15 H 0.000000 0.000000 0.841951 0.000000 16 H 0.000000 0.000000 0.000000 0.849141 Mulliken charges: 1 1 C -0.139995 2 C -0.165847 3 C 0.049858 4 C 0.059412 5 C -0.171989 6 C -0.135547 7 H 0.152230 8 H 0.146678 9 H 0.150974 10 C -0.350242 11 C -0.359275 12 H 0.151278 13 H 0.145894 14 H 0.157664 15 H 0.158049 16 H 0.150859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006684 2 C -0.014873 3 C 0.049858 4 C 0.059412 5 C -0.020711 6 C 0.010347 10 C -0.039964 11 C -0.050752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3082 Y= 0.0274 Z= 0.3441 Tot= 0.4627 N-N= 1.867652709849D+02 E-N=-3.233907907216D+02 KE=-2.478438942953D+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 -0.003021175 0.008863674 0.001388253 2 6 0.009317520 -0.000630997 -0.005686300 3 6 -0.026598648 0.030304263 0.003615721 4 6 -0.036527035 -0.017229385 0.006661884 5 6 0.008150389 -0.002458085 -0.005665222 6 6 -0.004637440 -0.008647379 0.002302553 7 1 0.000285817 -0.002208837 0.002249300 8 1 0.000260697 0.000017111 -0.000094719 9 1 0.000003300 -0.000365868 0.000300333 10 6 0.023751365 -0.008583791 0.003616199 11 6 0.037463193 -0.002829604 0.018910018 12 1 -0.000104579 -0.000113423 -0.000165224 13 1 -0.000299771 0.000386646 0.000270710 14 1 -0.004784213 0.003106036 -0.014060012 15 1 -0.001229057 -0.002195615 -0.008452749 16 1 -0.002030363 0.002585254 -0.005190745 ------------------------------------------------------------------- Cartesian Forces: Max 0.037463193 RMS 0.011642319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028294257 RMS 0.006057743 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 --- 0.01303 0.01571 0.01687 0.01831 0.01901 Eigenvalues --- 0.02025 0.02086 0.02187 0.02390 0.02454 Eigenvalues --- 0.02496 0.02549 0.02923 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21998 0.22425 0.24365 0.24705 Eigenvalues --- 0.24840 0.34735 0.34788 0.34892 0.35073 Eigenvalues --- 0.35287 0.35314 0.35456 0.35552 0.35559 Eigenvalues --- 0.35614 0.36956 0.38042 0.50513 0.51132 Eigenvalues --- 0.51698 0.53350 RFO step: Lambda=-1.59028890D-02 EMin= 1.30266433D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04297877 RMS(Int)= 0.01427467 Iteration 2 RMS(Cart)= 0.01405772 RMS(Int)= 0.00404434 Iteration 3 RMS(Cart)= 0.00055509 RMS(Int)= 0.00400705 Iteration 4 RMS(Cart)= 0.00000293 RMS(Int)= 0.00400705 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00400705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55860 -0.00420 0.00000 -0.00789 -0.00792 2.55067 R2 2.73674 0.00678 0.00000 0.01591 0.01578 2.75252 R3 2.05556 0.00027 0.00000 0.00074 0.00074 2.05630 R4 2.75785 0.00699 0.00000 0.01862 0.01870 2.77655 R5 2.06108 -0.00039 0.00000 -0.00106 -0.00106 2.06002 R6 2.75888 0.01860 0.00000 0.04929 0.04942 2.80829 R7 2.58740 -0.02502 0.00000 -0.04746 -0.04746 2.53993 R8 2.76078 0.00645 0.00000 0.01726 0.01729 2.77807 R9 2.59351 -0.02829 0.00000 -0.05430 -0.05430 2.53920 R10 2.55913 -0.00502 0.00000 -0.00940 -0.00949 2.54964 R11 2.05851 0.00012 0.00000 0.00032 0.00032 2.05883 R12 2.06020 -0.00055 0.00000 -0.00151 -0.00151 2.05870 R13 2.04777 -0.00268 0.00000 -0.00722 -0.00722 2.04054 R14 2.04788 -0.00395 0.00000 -0.01063 -0.01063 2.03725 R15 2.05211 -0.00453 0.00000 -0.01228 -0.01228 2.03983 R16 2.04690 -0.00216 0.00000 -0.00579 -0.00579 2.04111 A1 2.09776 0.00272 0.00000 0.00812 0.00805 2.10581 A2 2.12722 -0.00131 0.00000 -0.00375 -0.00374 2.12348 A3 2.05820 -0.00141 0.00000 -0.00435 -0.00434 2.05386 A4 2.12401 0.00079 0.00000 0.00249 0.00266 2.12667 A5 2.11749 -0.00035 0.00000 -0.00097 -0.00105 2.11644 A6 2.04164 -0.00044 0.00000 -0.00154 -0.00163 2.04001 A7 2.06153 -0.00379 0.00000 -0.01054 -0.01087 2.05066 A8 2.10270 -0.00377 0.00000 -0.01283 -0.01370 2.08900 A9 2.11150 0.00782 0.00000 0.03103 0.03026 2.14176 A10 2.05133 -0.00200 0.00000 -0.00477 -0.00471 2.04662 A11 2.12210 0.00586 0.00000 0.02261 0.02226 2.14436 A12 2.10305 -0.00372 0.00000 -0.01361 -0.01399 2.08906 A13 2.12255 0.00111 0.00000 0.00371 0.00377 2.12632 A14 2.04212 -0.00054 0.00000 -0.00176 -0.00179 2.04033 A15 2.11835 -0.00057 0.00000 -0.00197 -0.00200 2.11636 A16 2.10880 0.00120 0.00000 0.00158 0.00146 2.11025 A17 2.05321 -0.00063 0.00000 -0.00099 -0.00096 2.05225 A18 2.12118 -0.00056 0.00000 -0.00058 -0.00055 2.12063 A19 2.13195 0.00101 0.00000 0.00919 0.00719 2.13915 A20 2.16626 -0.00091 0.00000 -0.00175 -0.00374 2.16252 A21 1.97737 0.00045 0.00000 0.00604 0.00405 1.98142 A22 2.14391 0.00330 0.00000 0.04894 0.02946 2.17337 A23 2.12500 0.00169 0.00000 0.03981 0.02033 2.14533 A24 1.94669 0.00075 0.00000 0.03675 0.01725 1.96394 D1 0.01990 -0.00067 0.00000 -0.01515 -0.01500 0.00490 D2 -3.13256 -0.00076 0.00000 -0.01702 -0.01679 3.13384 D3 -3.12387 -0.00019 0.00000 -0.00370 -0.00371 -3.12757 D4 0.00686 -0.00028 0.00000 -0.00558 -0.00550 0.00136 D5 0.00482 -0.00005 0.00000 -0.00250 -0.00258 0.00224 D6 -3.13772 0.00041 0.00000 0.00888 0.00874 -3.12898 D7 -3.13469 -0.00051 0.00000 -0.01350 -0.01343 3.13507 D8 0.00596 -0.00005 0.00000 -0.00212 -0.00211 0.00385 D9 -0.02853 0.00101 0.00000 0.02350 0.02321 -0.00532 D10 -3.04046 -0.00177 0.00000 -0.04509 -0.04430 -3.08476 D11 3.12348 0.00109 0.00000 0.02529 0.02492 -3.13478 D12 0.11155 -0.00169 0.00000 -0.04330 -0.04259 0.06896 D13 0.01317 -0.00048 0.00000 -0.01410 -0.01404 -0.00088 D14 -3.00473 -0.00144 0.00000 -0.05186 -0.05226 -3.05699 D15 3.02442 0.00140 0.00000 0.05143 0.05213 3.07655 D16 0.00652 0.00044 0.00000 0.01367 0.01391 0.02044 D17 0.10321 -0.00048 0.00000 -0.00286 -0.00258 0.10063 D18 -2.89727 -0.00566 0.00000 -0.12793 -0.12767 -3.02494 D19 -2.90498 -0.00244 0.00000 -0.07020 -0.07046 -2.97543 D20 0.37773 -0.00761 0.00000 -0.19527 -0.19555 0.18218 D21 0.01043 -0.00030 0.00000 -0.00282 -0.00259 0.00785 D22 3.13271 -0.00031 0.00000 -0.00367 -0.00352 3.12919 D23 3.02974 0.00136 0.00000 0.03720 0.03704 3.06679 D24 -0.13117 0.00135 0.00000 0.03635 0.03611 -0.09506 D25 -0.50485 0.01289 0.00000 0.30231 0.30272 -0.20214 D26 3.05635 -0.00430 0.00000 -0.07857 -0.07873 2.97762 D27 2.76406 0.01175 0.00000 0.26273 0.26288 3.02694 D28 0.04208 -0.00544 0.00000 -0.11816 -0.11857 -0.07649 D29 -0.02004 0.00055 0.00000 0.01149 0.01133 -0.00872 D30 3.12254 0.00007 0.00000 -0.00034 -0.00044 3.12210 D31 -3.14148 0.00056 0.00000 0.01237 0.01229 -3.12918 D32 0.00110 0.00009 0.00000 0.00054 0.00053 0.00163 Item Value Threshold Converged? Maximum Force 0.028294 0.000450 NO RMS Force 0.006058 0.000300 NO Maximum Displacement 0.242043 0.001800 NO RMS Displacement 0.052470 0.001200 NO Predicted change in Energy=-1.030179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994304 0.258768 -0.604269 2 6 0 2.131993 1.196659 -0.158596 3 6 0 0.870969 0.837876 0.504657 4 6 0 0.567511 -0.607989 0.665391 5 6 0 1.554947 -1.565138 0.145766 6 6 0 2.697166 -1.158368 -0.446054 7 1 0 0.166818 2.844228 0.621270 8 1 0 3.933419 0.527851 -1.083565 9 1 0 2.347669 2.259874 -0.265385 10 6 0 0.013578 1.805335 0.872681 11 6 0 -0.594348 -1.057582 1.168830 12 1 0 1.332239 -2.623469 0.277350 13 1 0 3.433618 -1.872283 -0.813189 14 1 0 -1.328408 -0.437853 1.661027 15 1 0 -0.877810 1.629988 1.453113 16 1 0 -0.877536 -2.099756 1.151229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349757 0.000000 3 C 2.464474 1.469289 0.000000 4 C 2.872739 2.526522 1.486085 0.000000 5 C 2.441502 2.837805 2.524105 1.470093 0.000000 6 C 1.456570 2.438894 2.867723 2.464479 1.349214 7 H 4.022589 2.680408 2.129525 3.475673 4.647097 8 H 1.088148 2.132605 3.463691 3.959585 3.398380 9 H 2.130119 1.090114 2.189906 3.501421 3.927871 10 C 3.668511 2.433454 1.344075 2.484742 3.776812 11 C 4.213677 3.778438 2.486170 1.343689 2.433873 12 H 3.441948 3.927217 3.499336 2.190330 1.089486 13 H 2.185868 3.397223 3.955863 3.463988 2.131511 14 H 4.929776 4.237574 2.793195 2.148196 3.446813 15 H 4.594163 3.441554 2.141318 2.778129 4.223304 16 H 4.861640 4.651801 3.479225 2.132971 2.685841 6 7 8 9 10 6 C 0.000000 7 H 4.854134 0.000000 8 H 2.185881 4.739129 0.000000 9 H 3.440810 2.425642 2.486750 0.000000 10 C 4.210016 1.079810 4.563333 2.636244 0.000000 11 C 3.667706 4.012894 5.299768 4.660253 2.941695 12 H 2.129052 5.601089 4.306860 5.017241 4.659140 13 H 1.089415 5.913977 2.466484 4.307447 5.297518 14 H 4.600454 3.753512 6.012669 4.949984 2.730258 15 H 4.915508 1.804880 5.549537 3.708600 1.078064 16 H 4.026911 5.080798 5.919789 5.604919 4.015147 11 12 13 14 15 11 C 0.000000 12 H 2.637892 0.000000 13 H 4.562526 2.483818 0.000000 14 H 1.079429 3.710865 5.554838 0.000000 15 H 2.717389 4.935447 5.999204 2.126555 0.000000 16 H 1.080107 2.433320 4.743072 1.795856 3.741941 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 1.849082 0.722463 -0.013309 2 6 0 0.691668 1.416675 0.004258 3 6 0 -0.614814 0.745135 0.035044 4 6 0 -0.622426 -0.740924 0.039369 5 6 0 0.680550 -1.421100 0.011295 6 6 0 1.841582 -0.734079 -0.008336 7 1 0 -1.733109 2.545954 -0.168285 8 1 0 2.815276 1.222902 -0.023119 9 1 0 0.685804 2.506767 0.007960 10 6 0 -1.740960 1.477162 -0.014622 11 6 0 -1.752603 -1.464475 -0.029003 12 1 0 0.668429 -2.510409 0.026670 13 1 0 2.804535 -1.243529 -0.011000 14 1 0 -2.746390 -1.059216 0.086404 15 1 0 -2.730543 1.067177 0.107278 16 1 0 -1.756473 -2.534787 -0.174081 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2110937 2.3657334 1.3631272 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 186.7268780450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000020 0.000245 -0.002959 Ang= 0.34 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) = 0.890861841380E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001580795 0.002507426 0.001136493 2 6 0.004237072 -0.002987597 -0.002666455 3 6 -0.002873471 0.000494345 0.000235268 4 6 -0.003346423 0.000486326 -0.002448750 5 6 0.004716248 0.000895366 -0.001576576 6 6 -0.001059137 -0.002072262 0.000954357 7 1 0.000350440 0.000822824 0.002671093 8 1 0.000201789 -0.000495707 -0.000343148 9 1 -0.000475814 -0.000106993 0.000142995 10 6 0.001735001 0.000589196 0.001774421 11 6 0.000796882 -0.001331362 0.004281628 12 1 -0.000619807 0.000034774 -0.000074238 13 1 0.000036896 0.000630894 -0.000434242 14 1 -0.000806992 0.001261055 -0.003304745 15 1 -0.002025827 -0.000301680 -0.002270482 16 1 0.000713938 -0.000426607 0.001922381 ------------------------------------------------------------------- Cartesian Forces: Max 0.004716248 RMS 0.001857604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003638332 RMS 0.001195217 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= -9.32D-03 DEPred=-1.03D-02 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 5.0454D-01 1.5526D+00 Trust test= 9.05D-01 RLast= 5.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01303 0.01526 0.01675 0.01825 0.01865 Eigenvalues --- 0.02023 0.02086 0.02184 0.02190 0.02392 Eigenvalues --- 0.02476 0.02494 0.03619 0.15969 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16087 0.21987 0.22374 0.24398 0.24892 Eigenvalues --- 0.25240 0.34170 0.34737 0.34792 0.34892 Eigenvalues --- 0.35074 0.35293 0.35464 0.35557 0.35580 Eigenvalues --- 0.35622 0.37066 0.37905 0.50033 0.51106 Eigenvalues --- 0.51752 0.53462 RFO step: Lambda=-2.31774459D-03 EMin= 1.30294569D-02 Quartic linear search produced a step of 0.20203. Iteration 1 RMS(Cart)= 0.05003890 RMS(Int)= 0.00297371 Iteration 2 RMS(Cart)= 0.00325319 RMS(Int)= 0.00086832 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00086827 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55067 -0.00227 -0.00160 -0.00426 -0.00601 2.54466 R2 2.75252 -0.00002 0.00319 -0.00166 0.00128 2.75380 R3 2.05630 0.00020 0.00015 0.00061 0.00076 2.05706 R4 2.77655 0.00286 0.00378 0.00741 0.01128 2.78783 R5 2.06002 -0.00021 -0.00022 -0.00062 -0.00084 2.05918 R6 2.80829 0.00036 0.00998 -0.00342 0.00681 2.81510 R7 2.53993 0.00136 -0.00959 0.00755 -0.00204 2.53789 R8 2.77807 0.00251 0.00349 0.00647 0.01010 2.78817 R9 2.53920 0.00064 -0.01097 0.00655 -0.00442 2.53479 R10 2.54964 -0.00182 -0.00192 -0.00315 -0.00517 2.54447 R11 2.05883 0.00008 0.00006 0.00025 0.00032 2.05915 R12 2.05870 -0.00024 -0.00030 -0.00068 -0.00098 2.05771 R13 2.04054 0.00022 -0.00146 0.00142 -0.00004 2.04050 R14 2.03725 0.00050 -0.00215 0.00268 0.00053 2.03778 R15 2.03983 -0.00023 -0.00248 0.00039 -0.00209 2.03773 R16 2.04111 0.00019 -0.00117 0.00119 0.00002 2.04113 A1 2.10581 0.00029 0.00163 -0.00019 0.00126 2.10707 A2 2.12348 0.00044 -0.00076 0.00431 0.00363 2.12711 A3 2.05386 -0.00072 -0.00088 -0.00414 -0.00494 2.04892 A4 2.12667 0.00110 0.00054 0.00500 0.00571 2.13237 A5 2.11644 -0.00009 -0.00021 0.00088 0.00058 2.11702 A6 2.04001 -0.00101 -0.00033 -0.00583 -0.00625 2.03376 A7 2.05066 -0.00138 -0.00220 -0.00487 -0.00713 2.04354 A8 2.08900 0.00157 -0.00277 0.00988 0.00616 2.09516 A9 2.14176 -0.00013 0.00611 -0.00243 0.00273 2.14449 A10 2.04662 -0.00069 -0.00095 -0.00137 -0.00278 2.04384 A11 2.14436 -0.00055 0.00450 -0.00272 0.00035 2.14471 A12 2.08906 0.00135 -0.00283 0.00984 0.00558 2.09464 A13 2.12632 0.00105 0.00076 0.00462 0.00561 2.13192 A14 2.04033 -0.00104 -0.00036 -0.00596 -0.00650 2.03383 A15 2.11636 0.00000 -0.00040 0.00166 0.00108 2.11743 A16 2.11025 -0.00036 0.00029 -0.00299 -0.00282 2.10744 A17 2.05225 -0.00047 -0.00019 -0.00324 -0.00338 2.04887 A18 2.12063 0.00083 -0.00011 0.00625 0.00619 2.12683 A19 2.13915 0.00144 0.00145 0.01004 0.01106 2.15020 A20 2.16252 -0.00051 -0.00076 -0.00311 -0.00429 2.15823 A21 1.98142 -0.00093 0.00082 -0.00705 -0.00667 1.97476 A22 2.17337 -0.00147 0.00595 -0.01217 -0.01017 2.16319 A23 2.14533 0.00092 0.00411 0.00637 0.00653 2.15186 A24 1.96394 0.00058 0.00349 0.00466 0.00419 1.96813 D1 0.00490 -0.00038 -0.00303 -0.01364 -0.01664 -0.01174 D2 3.13384 -0.00029 -0.00339 -0.00872 -0.01206 3.12177 D3 -3.12757 -0.00029 -0.00075 -0.01122 -0.01196 -3.13953 D4 0.00136 -0.00020 -0.00111 -0.00630 -0.00738 -0.00602 D5 0.00224 0.00002 -0.00052 0.00188 0.00135 0.00359 D6 -3.12898 0.00001 0.00177 -0.00040 0.00133 -3.12765 D7 3.13507 -0.00006 -0.00271 -0.00040 -0.00309 3.13198 D8 0.00385 -0.00007 -0.00043 -0.00269 -0.00311 0.00074 D9 -0.00532 0.00025 0.00469 0.00395 0.00852 0.00320 D10 -3.08476 -0.00076 -0.00895 -0.04129 -0.05005 -3.13482 D11 -3.13478 0.00016 0.00503 -0.00081 0.00411 -3.13067 D12 0.06896 -0.00085 -0.00860 -0.04605 -0.05447 0.01449 D13 -0.00088 0.00021 -0.00284 0.01620 0.01333 0.01245 D14 -3.05699 -0.00130 -0.01056 -0.06249 -0.07293 -3.12992 D15 3.07655 0.00132 0.01053 0.06338 0.07382 -3.13282 D16 0.02044 -0.00020 0.00281 -0.01531 -0.01245 0.00799 D17 0.10063 -0.00168 -0.00052 -0.06461 -0.06493 0.03570 D18 -3.02494 -0.00204 -0.02579 -0.05458 -0.08018 -3.10512 D19 -2.97543 -0.00270 -0.01423 -0.11225 -0.12667 -3.10211 D20 0.18218 -0.00306 -0.03951 -0.10222 -0.14192 0.04026 D21 0.00785 -0.00057 -0.00052 -0.02829 -0.02879 -0.02094 D22 3.12919 -0.00023 -0.00071 -0.01017 -0.01089 3.11830 D23 3.06679 0.00080 0.00748 0.04717 0.05462 3.12141 D24 -0.09506 0.00114 0.00729 0.06529 0.07252 -0.02254 D25 -0.20214 0.00364 0.06116 0.10538 0.16666 -0.03547 D26 2.97762 0.00251 -0.01590 0.14552 0.12974 3.10737 D27 3.02694 0.00219 0.05311 0.02540 0.07838 3.10532 D28 -0.07649 0.00106 -0.02395 0.06554 0.04146 -0.03503 D29 -0.00872 0.00046 0.00229 0.01972 0.02199 0.01327 D30 3.12210 0.00046 -0.00009 0.02203 0.02195 -3.13914 D31 -3.12918 0.00012 0.00248 0.00089 0.00332 -3.12586 D32 0.00163 0.00012 0.00011 0.00321 0.00328 0.00491 Item Value Threshold Converged? Maximum Force 0.003638 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.227435 0.001800 NO RMS Displacement 0.049919 0.001200 NO Predicted change in Energy=-1.564425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993844 0.257207 -0.609891 2 6 0 2.129434 1.192717 -0.172990 3 6 0 0.849132 0.840371 0.469706 4 6 0 0.544094 -0.609552 0.624121 5 6 0 1.556418 -1.565211 0.135413 6 6 0 2.699984 -1.161042 -0.449313 7 1 0 0.214524 2.860496 0.741623 8 1 0 3.938168 0.522746 -1.081785 9 1 0 2.348075 2.255647 -0.271780 10 6 0 0.015139 1.808679 0.882584 11 6 0 -0.590904 -1.059865 1.179296 12 1 0 1.333847 -2.622937 0.273338 13 1 0 3.442891 -1.870591 -0.810313 14 1 0 -1.357536 -0.419755 1.585883 15 1 0 -0.918452 1.618193 1.387516 16 1 0 -0.832529 -2.108964 1.266849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346575 0.000000 3 C 2.470911 1.475256 0.000000 4 C 2.876687 2.529202 1.489687 0.000000 5 C 2.437802 2.833660 2.529591 1.475439 0.000000 6 C 1.457248 2.437635 2.876787 2.470681 1.346477 7 H 4.040831 2.699052 2.134847 3.487643 4.664231 8 H 1.088551 2.132203 3.471334 3.963831 3.393209 9 H 2.127228 1.089671 2.190808 3.502335 3.923198 10 C 3.675218 2.442108 1.342994 2.488863 3.783773 11 C 4.217379 3.781937 2.487593 1.341351 2.440503 12 H 3.439610 3.923186 3.502572 2.190999 1.089654 13 H 2.183882 3.393407 3.964260 3.471433 2.132238 14 H 4.920793 4.225241 2.775455 2.139440 3.450660 15 H 4.598692 3.450480 2.138161 2.772122 4.222180 16 H 4.874633 4.663418 3.487406 2.134579 2.698682 6 7 8 9 10 6 C 0.000000 7 H 4.875306 0.000000 8 H 2.183635 4.759770 0.000000 9 H 3.439350 2.438209 2.487459 0.000000 10 C 4.219193 1.079788 4.571929 2.641009 0.000000 11 C 3.673220 4.026103 5.303738 4.662171 2.946841 12 H 2.127368 5.616067 4.302810 5.012624 4.663624 13 H 1.088895 5.934142 2.459077 4.302846 5.305885 14 H 4.599456 3.734193 6.004102 4.933583 2.710126 15 H 4.918452 1.801146 5.557356 3.718845 1.078347 16 H 4.040101 5.105655 5.933088 5.615466 4.026677 11 12 13 14 15 11 C 0.000000 12 H 2.639814 0.000000 13 H 4.570265 2.487648 0.000000 14 H 1.078322 3.717569 5.557947 0.000000 15 H 2.706038 4.929648 6.001948 2.094130 0.000000 16 H 1.080119 2.438117 4.759269 1.797454 3.730100 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 1.847931 0.729470 -0.008939 2 6 0 0.690183 1.417082 -0.000287 3 6 0 -0.622905 0.744645 0.002820 4 6 0 -0.622103 -0.745040 0.000186 5 6 0 0.691620 -1.416555 0.011062 6 6 0 1.848518 -0.727756 -0.000966 7 1 0 -1.758404 2.552164 -0.030118 8 1 0 2.814207 1.230723 -0.009292 9 1 0 0.679011 2.506622 0.012320 10 6 0 -1.751283 1.472927 0.003644 11 6 0 -1.748114 -1.473878 -0.010566 12 1 0 0.681212 -2.505963 0.031747 13 1 0 2.815523 -1.228313 0.004879 14 1 0 -2.739574 -1.050556 0.013580 15 1 0 -2.739785 1.043425 0.038603 16 1 0 -1.755282 -2.553473 -0.043436 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2108247 2.3567463 1.3592101 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 186.6355004864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000005 -0.000015 -0.002090 Ang= 0.24 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) = 0.874276150564E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 0.000331069 0.000379775 0.000387621 2 6 -0.001209292 -0.000459439 0.000159456 3 6 0.001519871 -0.001460350 -0.000494412 4 6 0.003707356 0.001299909 -0.000635629 5 6 -0.001092702 0.001009439 -0.000408248 6 6 0.000267490 -0.000547986 0.000150594 7 1 0.000090092 0.000047805 0.000791286 8 1 0.000092716 -0.000134345 -0.000259763 9 1 -0.000560844 0.000229340 -0.000145790 10 6 0.000526487 0.000132163 -0.000095732 11 6 -0.001610406 -0.001393636 0.000920027 12 1 -0.000533749 -0.000002642 0.000004477 13 1 0.000081174 0.000143733 -0.000130578 14 1 -0.000814918 0.000703502 -0.000493622 15 1 -0.001066087 0.000033799 -0.000341090 16 1 0.000271742 0.000018934 0.000591403 ------------------------------------------------------------------- Cartesian Forces: Max 0.003707356 RMS 0.000861410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002468872 RMS 0.000547519 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= -1.66D-03 DEPred=-1.56D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 8.4853D-01 1.0728D+00 Trust test= 1.06D+00 RLast= 3.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01303 0.01500 0.01674 0.01790 0.01835 Eigenvalues --- 0.02031 0.02049 0.02092 0.02188 0.02411 Eigenvalues --- 0.02475 0.02492 0.03597 0.15877 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16016 Eigenvalues --- 0.16059 0.21988 0.22412 0.24438 0.24997 Eigenvalues --- 0.25193 0.34736 0.34784 0.34888 0.35055 Eigenvalues --- 0.35215 0.35300 0.35460 0.35571 0.35583 Eigenvalues --- 0.35637 0.37277 0.37911 0.50120 0.51130 Eigenvalues --- 0.51749 0.53435 RFO step: Lambda=-1.89768622D-04 EMin= 1.30310096D-02 Quartic linear search produced a step of 0.19075. Iteration 1 RMS(Cart)= 0.01578979 RMS(Int)= 0.00026725 Iteration 2 RMS(Cart)= 0.00027379 RMS(Int)= 0.00005535 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54466 0.00028 -0.00115 0.00127 0.00010 2.54476 R2 2.75380 0.00040 0.00024 0.00155 0.00176 2.75556 R3 2.05706 0.00016 0.00015 0.00047 0.00061 2.05767 R4 2.78783 -0.00140 0.00215 -0.00568 -0.00351 2.78432 R5 2.05918 0.00012 -0.00016 0.00051 0.00035 2.05953 R6 2.81510 -0.00166 0.00130 -0.00573 -0.00439 2.81071 R7 2.53789 0.00054 -0.00039 0.00087 0.00048 2.53837 R8 2.78817 -0.00133 0.00193 -0.00535 -0.00341 2.78477 R9 2.53479 0.00247 -0.00084 0.00561 0.00476 2.53955 R10 2.54447 0.00036 -0.00099 0.00135 0.00035 2.54482 R11 2.05915 0.00011 0.00006 0.00035 0.00041 2.05956 R12 2.05771 0.00001 -0.00019 0.00011 -0.00008 2.05764 R13 2.04050 -0.00004 -0.00001 -0.00022 -0.00023 2.04027 R14 2.03778 0.00076 0.00010 0.00233 0.00243 2.04021 R15 2.03773 0.00081 -0.00040 0.00281 0.00241 2.04015 R16 2.04113 -0.00003 0.00000 -0.00018 -0.00018 2.04095 A1 2.10707 -0.00036 0.00024 -0.00115 -0.00096 2.10612 A2 2.12711 0.00036 0.00069 0.00153 0.00220 2.12931 A3 2.04892 0.00000 -0.00094 -0.00019 -0.00116 2.04776 A4 2.13237 -0.00005 0.00109 -0.00083 0.00028 2.13265 A5 2.11702 0.00052 0.00011 0.00368 0.00377 2.12079 A6 2.03376 -0.00046 -0.00119 -0.00280 -0.00402 2.02974 A7 2.04354 0.00048 -0.00136 0.00237 0.00101 2.04454 A8 2.09516 0.00019 0.00117 0.00034 0.00136 2.09652 A9 2.14449 -0.00066 0.00052 -0.00274 -0.00237 2.14212 A10 2.04384 0.00032 -0.00053 0.00132 0.00067 2.04451 A11 2.14471 -0.00066 0.00007 -0.00248 -0.00268 2.14203 A12 2.09464 0.00034 0.00106 0.00118 0.00199 2.09663 A13 2.13192 0.00001 0.00107 -0.00043 0.00067 2.13259 A14 2.03383 -0.00048 -0.00124 -0.00290 -0.00417 2.02965 A15 2.11743 0.00048 0.00021 0.00333 0.00351 2.12094 A16 2.10744 -0.00040 -0.00054 -0.00095 -0.00152 2.10592 A17 2.04887 0.00000 -0.00064 -0.00041 -0.00106 2.04781 A18 2.12683 0.00040 0.00118 0.00146 0.00263 2.12946 A19 2.15020 0.00026 0.00211 0.00073 0.00284 2.15304 A20 2.15823 0.00007 -0.00082 0.00092 0.00009 2.15832 A21 1.97476 -0.00033 -0.00127 -0.00165 -0.00293 1.97183 A22 2.16319 -0.00035 -0.00194 -0.00134 -0.00333 2.15986 A23 2.15186 0.00021 0.00124 0.00078 0.00197 2.15383 A24 1.96813 0.00015 0.00080 0.00057 0.00132 1.96945 D1 -0.01174 0.00016 -0.00317 0.01172 0.00855 -0.00319 D2 3.12177 0.00028 -0.00230 0.01874 0.01645 3.13822 D3 -3.13953 -0.00010 -0.00228 -0.00522 -0.00751 3.13614 D4 -0.00602 0.00003 -0.00141 0.00179 0.00039 -0.00563 D5 0.00359 -0.00004 0.00026 -0.00215 -0.00189 0.00170 D6 -3.12765 -0.00019 0.00025 -0.01254 -0.01227 -3.13993 D7 3.13198 0.00021 -0.00059 0.01406 0.01346 -3.13774 D8 0.00074 0.00006 -0.00059 0.00367 0.00308 0.00382 D9 0.00320 -0.00008 0.00163 -0.00625 -0.00465 -0.00144 D10 -3.13482 -0.00005 -0.00955 0.00254 -0.00702 3.14135 D11 -3.13067 -0.00021 0.00078 -0.01298 -0.01219 3.14032 D12 0.01449 -0.00017 -0.01039 -0.00418 -0.01456 -0.00007 D13 0.01245 -0.00009 0.00254 -0.00779 -0.00525 0.00720 D14 -3.12992 0.00010 -0.01391 0.01536 0.00148 -3.12844 D15 -3.13282 -0.00012 0.01408 -0.01685 -0.00281 -3.13563 D16 0.00799 0.00006 -0.00237 0.00631 0.00393 0.01192 D17 0.03570 -0.00065 -0.01239 -0.02244 -0.03480 0.00089 D18 -3.10512 -0.00070 -0.01529 -0.02374 -0.03901 3.13905 D19 -3.10211 -0.00061 -0.02416 -0.01313 -0.03732 -3.13943 D20 0.04026 -0.00066 -0.02707 -0.01443 -0.04153 -0.00127 D21 -0.02094 0.00021 -0.00549 0.01743 0.01194 -0.00901 D22 3.11830 0.00022 -0.00208 0.01558 0.01350 3.13179 D23 3.12141 0.00003 0.01042 -0.00503 0.00539 3.12680 D24 -0.02254 0.00004 0.01383 -0.00687 0.00695 -0.01559 D25 -0.03547 0.00060 0.03179 0.00788 0.03968 0.00421 D26 3.10737 0.00046 0.02475 0.00305 0.02782 3.13518 D27 3.10532 0.00080 0.01495 0.03168 0.04661 -3.13126 D28 -0.03503 0.00065 0.00791 0.02685 0.03475 -0.00028 D29 0.01327 -0.00015 0.00419 -0.01283 -0.00864 0.00463 D30 -3.13914 0.00001 0.00419 -0.00198 0.00222 -3.13692 D31 -3.12586 -0.00017 0.00063 -0.01089 -0.01027 -3.13612 D32 0.00491 0.00000 0.00063 -0.00004 0.00059 0.00550 Item Value Threshold Converged? Maximum Force 0.002469 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.064447 0.001800 NO RMS Displacement 0.015783 0.001200 NO Predicted change in Energy=-1.394120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997860 0.257449 -0.605902 2 6 0 2.129701 1.191705 -0.173609 3 6 0 0.852455 0.838306 0.470328 4 6 0 0.549352 -0.609361 0.627275 5 6 0 1.557033 -1.564567 0.133553 6 6 0 2.703510 -1.161829 -0.446870 7 1 0 0.226051 2.858041 0.775727 8 1 0 3.938712 0.522121 -1.085897 9 1 0 2.337186 2.256057 -0.282657 10 6 0 0.017179 1.804554 0.886251 11 6 0 -0.588499 -1.057210 1.184693 12 1 0 1.325094 -2.621442 0.264085 13 1 0 3.444169 -1.870258 -0.814507 14 1 0 -1.369042 -0.410811 1.556791 15 1 0 -0.932362 1.610815 1.362118 16 1 0 -0.822270 -2.105430 1.298877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346630 0.000000 3 C 2.469500 1.473399 0.000000 4 C 2.875288 2.526412 1.487362 0.000000 5 C 2.437729 2.831843 2.526588 1.473635 0.000000 6 C 1.458178 2.437838 2.875448 2.469697 1.346662 7 H 4.044120 2.702184 2.136581 3.485605 4.662978 8 H 1.088874 2.133807 3.470849 3.962697 3.393187 9 H 2.129650 1.089856 2.186648 3.497849 3.921611 10 C 3.674849 2.441646 1.343247 2.485411 3.780038 11 C 4.218594 3.780372 2.485889 1.343871 2.442461 12 H 3.441372 3.921614 3.497968 2.186813 1.089871 13 H 2.183997 3.393257 3.962840 3.471104 2.133904 14 H 4.918704 4.219424 2.770513 2.140948 3.452343 15 H 4.599060 3.451136 2.139540 2.768512 4.217762 16 H 4.879014 4.664059 3.486657 2.137900 2.703996 6 7 8 9 10 6 C 0.000000 7 H 4.877695 0.000000 8 H 2.183979 4.765083 0.000000 9 H 3.441381 2.437099 2.493314 0.000000 10 C 4.218177 1.079666 4.573011 2.636785 0.000000 11 C 3.675632 4.019942 5.305234 4.657304 2.940341 12 H 2.129779 5.611988 4.305280 5.011312 4.656949 13 H 1.088854 5.936492 2.457987 4.305200 5.304817 14 H 4.600475 3.720185 6.002201 4.922588 2.697976 15 H 4.917272 1.800374 5.559262 3.716391 1.079635 16 H 4.045880 5.099873 5.937855 5.613019 4.020312 11 12 13 14 15 11 C 0.000000 12 H 2.637457 0.000000 13 H 4.573867 2.493616 0.000000 14 H 1.079600 3.717035 5.560579 0.000000 15 H 2.695937 4.920751 6.000799 2.077392 0.000000 16 H 1.080024 2.438900 4.766991 1.799226 3.718413 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849296 0.728331 -0.005200 2 6 0 0.691275 1.415639 -0.002555 3 6 0 -0.620142 0.744027 0.002597 4 6 0 -0.620808 -0.743334 0.002902 5 6 0 0.690241 -1.416186 0.007467 6 6 0 1.848852 -0.729835 0.000973 7 1 0 -1.761043 2.550494 0.003231 8 1 0 2.816775 1.227885 -0.014040 9 1 0 0.675628 2.505381 -0.003958 10 6 0 -1.749733 1.470890 0.005374 11 6 0 -1.751594 -1.469423 -0.007494 12 1 0 0.673549 -2.505886 0.017211 13 1 0 2.816000 -1.230062 0.000062 14 1 0 -2.741228 -1.038161 -0.020597 15 1 0 -2.739239 1.039048 0.006882 16 1 0 -1.764775 -2.549352 -0.013169 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2189391 2.3552599 1.3601199 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 186.6680665807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000002 0.000498 Ang= -0.06 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) = 0.872974148104E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037069 -0.000058656 -0.000307267 2 6 -0.000057810 0.000117036 0.000101476 3 6 0.000329148 -0.000366306 0.000007921 4 6 -0.000339924 -0.000224875 -0.000052696 5 6 -0.000142422 0.000037488 0.000411277 6 6 0.000066543 -0.000009681 -0.000070061 7 1 -0.000024517 -0.000043283 0.000101129 8 1 -0.000003668 -0.000039327 0.000180530 9 1 0.000045301 0.000098773 -0.000088223 10 6 -0.000168761 0.000403344 -0.000156260 11 6 0.000058799 -0.000327769 -0.000730612 12 1 -0.000029735 -0.000103024 -0.000129240 13 1 -0.000021908 0.000069055 0.000095110 14 1 0.000101216 0.000185758 0.000296587 15 1 -0.000115561 0.000039978 0.000186676 16 1 0.000266230 0.000221490 0.000153654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730612 RMS 0.000205831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520542 RMS 0.000131408 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 2 3 4 DE= -1.30D-04 DEPred=-1.39D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.4270D+00 3.4998D-01 Trust test= 9.34D-01 RLast= 1.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01303 0.01369 0.01674 0.01817 0.01865 Eigenvalues --- 0.02036 0.02073 0.02113 0.02196 0.02423 Eigenvalues --- 0.02475 0.02492 0.03844 0.15835 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16015 Eigenvalues --- 0.16098 0.21990 0.22430 0.24444 0.24999 Eigenvalues --- 0.25277 0.34715 0.34784 0.34881 0.34982 Eigenvalues --- 0.35142 0.35301 0.35505 0.35523 0.35588 Eigenvalues --- 0.35683 0.37234 0.37916 0.50206 0.51651 Eigenvalues --- 0.51746 0.53457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.32480791D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94355 0.05645 Iteration 1 RMS(Cart)= 0.00291276 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54476 0.00012 -0.00001 0.00026 0.00025 2.54501 R2 2.75556 0.00002 -0.00010 0.00032 0.00022 2.75578 R3 2.05767 -0.00009 -0.00003 -0.00020 -0.00023 2.05744 R4 2.78432 0.00007 0.00020 -0.00016 0.00004 2.78436 R5 2.05953 0.00011 -0.00002 0.00035 0.00033 2.05986 R6 2.81071 0.00014 0.00025 0.00022 0.00047 2.81118 R7 2.53837 0.00052 -0.00003 0.00067 0.00064 2.53901 R8 2.78477 -0.00017 0.00019 -0.00080 -0.00061 2.78416 R9 2.53955 -0.00050 -0.00027 -0.00086 -0.00112 2.53842 R10 2.54482 0.00007 -0.00002 0.00015 0.00013 2.54496 R11 2.05956 0.00009 -0.00002 0.00028 0.00026 2.05982 R12 2.05764 -0.00009 0.00000 -0.00026 -0.00025 2.05738 R13 2.04027 -0.00006 0.00001 -0.00023 -0.00022 2.04005 R14 2.04021 0.00018 -0.00014 0.00061 0.00047 2.04069 R15 2.04015 0.00014 -0.00014 0.00054 0.00040 2.04055 R16 2.04095 -0.00026 0.00001 -0.00075 -0.00074 2.04021 A1 2.10612 0.00002 0.00005 0.00007 0.00012 2.10623 A2 2.12931 0.00001 -0.00012 0.00018 0.00006 2.12937 A3 2.04776 -0.00003 0.00007 -0.00024 -0.00018 2.04758 A4 2.13265 -0.00009 -0.00002 -0.00039 -0.00041 2.13224 A5 2.12079 -0.00001 -0.00021 0.00017 -0.00004 2.12075 A6 2.02974 0.00011 0.00023 0.00022 0.00045 2.03019 A7 2.04454 0.00000 -0.00006 0.00012 0.00006 2.04460 A8 2.09652 -0.00006 -0.00008 -0.00033 -0.00040 2.09612 A9 2.14212 0.00007 0.00013 0.00021 0.00034 2.14246 A10 2.04451 0.00009 -0.00004 0.00038 0.00034 2.04485 A11 2.14203 0.00006 0.00015 0.00020 0.00034 2.14237 A12 2.09663 -0.00015 -0.00011 -0.00055 -0.00067 2.09596 A13 2.13259 -0.00007 -0.00004 -0.00034 -0.00037 2.13222 A14 2.02965 0.00009 0.00024 0.00020 0.00043 2.03009 A15 2.12094 -0.00002 -0.00020 0.00014 -0.00006 2.12088 A16 2.10592 0.00006 0.00009 0.00016 0.00025 2.10617 A17 2.04781 -0.00004 0.00006 -0.00026 -0.00020 2.04761 A18 2.12946 -0.00002 -0.00015 0.00009 -0.00005 2.12940 A19 2.15304 0.00003 -0.00016 0.00031 0.00015 2.15319 A20 2.15832 0.00006 -0.00001 0.00038 0.00038 2.15869 A21 1.97183 -0.00009 0.00017 -0.00068 -0.00052 1.97131 A22 2.15986 -0.00009 0.00019 -0.00060 -0.00043 2.15944 A23 2.15383 -0.00007 -0.00011 -0.00030 -0.00043 2.15340 A24 1.96945 0.00016 -0.00007 0.00099 0.00090 1.97035 D1 -0.00319 0.00000 -0.00048 0.00089 0.00041 -0.00279 D2 3.13822 -0.00003 -0.00093 0.00033 -0.00060 3.13762 D3 3.13614 0.00010 0.00042 0.00377 0.00420 3.14034 D4 -0.00563 0.00008 -0.00002 0.00321 0.00319 -0.00244 D5 0.00170 0.00003 0.00011 0.00123 0.00133 0.00303 D6 -3.13993 0.00006 0.00069 0.00120 0.00189 -3.13804 D7 -3.13774 -0.00007 -0.00076 -0.00153 -0.00229 -3.14002 D8 0.00382 -0.00004 -0.00017 -0.00156 -0.00173 0.00209 D9 -0.00144 -0.00004 0.00026 -0.00250 -0.00224 -0.00368 D10 3.14135 -0.00006 0.00040 -0.00422 -0.00382 3.13753 D11 3.14032 -0.00002 0.00069 -0.00197 -0.00128 3.13904 D12 -0.00007 -0.00004 0.00082 -0.00369 -0.00287 -0.00294 D13 0.00720 0.00006 0.00030 0.00207 0.00237 0.00957 D14 -3.12844 -0.00006 -0.00008 -0.00318 -0.00326 -3.13170 D15 -3.13563 0.00007 0.00016 0.00384 0.00400 -3.13162 D16 0.01192 -0.00004 -0.00022 -0.00141 -0.00163 0.01029 D17 0.00089 -0.00006 0.00196 -0.00411 -0.00214 -0.00125 D18 3.13905 0.00011 0.00220 0.00014 0.00234 3.14139 D19 -3.13943 -0.00008 0.00211 -0.00593 -0.00382 3.13993 D20 -0.00127 0.00009 0.00234 -0.00168 0.00066 -0.00061 D21 -0.00901 -0.00003 -0.00067 -0.00012 -0.00079 -0.00980 D22 3.13179 0.00000 -0.00076 0.00131 0.00055 3.13234 D23 3.12680 0.00008 -0.00030 0.00499 0.00469 3.13148 D24 -0.01559 0.00011 -0.00039 0.00642 0.00603 -0.00956 D25 0.00421 -0.00021 -0.00224 -0.00071 -0.00295 0.00126 D26 3.13518 0.00028 -0.00157 0.01082 0.00925 -3.13875 D27 -3.13126 -0.00032 -0.00263 -0.00612 -0.00875 -3.14001 D28 -0.00028 0.00016 -0.00196 0.00541 0.00345 0.00317 D29 0.00463 -0.00001 0.00049 -0.00158 -0.00109 0.00355 D30 -3.13692 -0.00004 -0.00013 -0.00155 -0.00167 -3.13860 D31 -3.13612 -0.00005 0.00058 -0.00308 -0.00250 -3.13863 D32 0.00550 -0.00007 -0.00003 -0.00305 -0.00308 0.00242 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.008252 0.001800 NO RMS Displacement 0.002913 0.001200 NO Predicted change in Energy=-6.580629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997533 0.257392 -0.605991 2 6 0 2.128579 1.191982 -0.175607 3 6 0 0.850914 0.838359 0.467420 4 6 0 0.547161 -0.609587 0.622908 5 6 0 1.555582 -1.564861 0.131796 6 6 0 2.703349 -1.161944 -0.446114 7 1 0 0.227736 2.858454 0.779033 8 1 0 3.940435 0.521726 -1.081852 9 1 0 2.336346 2.256432 -0.284891 10 6 0 0.016713 1.805093 0.885467 11 6 0 -0.588844 -1.057758 1.182393 12 1 0 1.322982 -2.621932 0.260706 13 1 0 3.445524 -1.870216 -0.810588 14 1 0 -1.366851 -0.411185 1.560077 15 1 0 -0.932469 1.611981 1.362870 16 1 0 -0.818560 -2.105796 1.302629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346763 0.000000 3 C 2.469354 1.473418 0.000000 4 C 2.875094 2.526689 1.487612 0.000000 5 C 2.438065 2.832491 2.526790 1.473313 0.000000 6 C 1.458294 2.438135 2.875287 2.469221 1.346734 7 H 4.044204 2.702160 2.136876 3.486218 4.663455 8 H 1.088752 2.133857 3.470683 3.962371 3.393274 9 H 2.129891 1.090030 2.187101 3.498478 3.922436 10 C 3.674930 2.441672 1.343588 2.486161 3.780573 11 C 4.217824 3.780196 2.485830 1.343276 2.441203 12 H 3.441772 3.922409 3.498456 2.186921 1.090009 13 H 2.183866 3.393317 3.962535 3.470533 2.133825 14 H 4.917997 4.219096 2.770152 2.140349 3.451315 15 H 4.599591 3.451568 2.140275 2.769876 4.218799 16 H 4.877504 4.663276 3.486081 2.136786 2.701853 6 7 8 9 10 6 C 0.000000 7 H 4.877832 0.000000 8 H 2.183870 4.765220 0.000000 9 H 3.441799 2.437335 2.493483 0.000000 10 C 4.218345 1.079550 4.573070 2.637071 0.000000 11 C 3.674429 4.020723 5.304333 4.657630 2.941221 12 H 2.129923 5.612741 4.305358 5.012287 4.657813 13 H 1.088721 5.936444 2.457622 4.305329 5.304832 14 H 4.599454 3.720655 6.001450 4.922779 2.698377 15 H 4.917952 1.800177 5.559723 3.716932 1.079886 16 H 4.043859 5.100261 5.936131 5.612725 4.020791 11 12 13 14 15 11 C 0.000000 12 H 2.636519 0.000000 13 H 4.572548 2.493579 0.000000 14 H 1.079813 3.716312 5.559477 0.000000 15 H 2.697805 4.922179 6.001369 2.078648 0.000000 16 H 1.079634 2.436842 4.764829 1.799614 3.720009 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 1.848664 0.729429 -0.004736 2 6 0 0.690268 1.416370 -0.003868 3 6 0 -0.620642 0.743723 0.000788 4 6 0 -0.620239 -0.743888 -0.000312 5 6 0 0.690766 -1.416102 0.006585 6 6 0 1.848935 -0.728847 0.002455 7 1 0 -1.762648 2.549824 0.008559 8 1 0 2.815898 1.229247 -0.009337 9 1 0 0.674257 2.506281 -0.005493 10 6 0 -1.750786 1.470342 0.006215 11 6 0 -1.749782 -1.470847 -0.007580 12 1 0 0.674937 -2.505966 0.014726 13 1 0 2.816313 -1.228334 0.004805 14 1 0 -2.739944 -1.040113 -0.014290 15 1 0 -2.740516 1.038397 0.009635 16 1 0 -1.761413 -2.550417 -0.005886 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175540 2.3560855 1.3601442 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 186.6677416038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000318 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872916901562E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 0.000015504 -0.000031641 0.000040486 2 6 0.000020688 -0.000015902 0.000043560 3 6 -0.000023960 -0.000096260 -0.000044421 4 6 0.000256824 0.000291592 -0.000067154 5 6 0.000049753 -0.000022078 -0.000033965 6 6 0.000011845 0.000049895 -0.000049460 7 1 -0.000042410 -0.000015387 -0.000033769 8 1 -0.000027919 -0.000017609 0.000022128 9 1 -0.000004967 -0.000006320 -0.000085502 10 6 0.000072197 -0.000009201 0.000038582 11 6 -0.000276257 -0.000231948 0.000277391 12 1 0.000015710 -0.000030569 -0.000070787 13 1 0.000006820 0.000023344 0.000036670 14 1 -0.000033859 0.000084942 -0.000007635 15 1 -0.000021625 0.000002319 0.000017923 16 1 -0.000018343 0.000024821 -0.000084050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291592 RMS 0.000095011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395891 RMS 0.000060095 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 2 3 4 5 DE= -5.72D-06 DEPred=-6.58D-06 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 1.4270D+00 6.0033D-02 Trust test= 8.70D-01 RLast= 2.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01285 0.01304 0.01675 0.01836 0.01892 Eigenvalues --- 0.02036 0.02080 0.02159 0.02226 0.02282 Eigenvalues --- 0.02474 0.02496 0.04461 0.15656 0.15911 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16076 0.21986 0.22365 0.24478 0.25004 Eigenvalues --- 0.25399 0.34339 0.34760 0.34830 0.34920 Eigenvalues --- 0.35121 0.35238 0.35439 0.35563 0.35603 Eigenvalues --- 0.35721 0.37314 0.38216 0.49807 0.51739 Eigenvalues --- 0.53254 0.55575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.09419968D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87622 0.11628 0.00750 Iteration 1 RMS(Cart)= 0.00097667 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 -0.00004 -0.00003 0.00000 -0.00004 2.54498 R2 2.75578 -0.00009 -0.00004 -0.00020 -0.00024 2.75554 R3 2.05744 -0.00004 0.00002 -0.00015 -0.00012 2.05732 R4 2.78436 0.00002 0.00002 0.00001 0.00004 2.78439 R5 2.05986 0.00000 -0.00004 0.00008 0.00004 2.05989 R6 2.81118 -0.00010 -0.00003 -0.00023 -0.00025 2.81093 R7 2.53901 -0.00001 -0.00008 0.00023 0.00015 2.53916 R8 2.78416 0.00013 0.00010 0.00014 0.00024 2.78440 R9 2.53842 0.00040 0.00010 0.00056 0.00066 2.53908 R10 2.54496 0.00000 -0.00002 0.00005 0.00003 2.54498 R11 2.05982 0.00002 -0.00004 0.00010 0.00007 2.05989 R12 2.05738 -0.00002 0.00003 -0.00011 -0.00008 2.05731 R13 2.04005 -0.00002 0.00003 -0.00008 -0.00005 2.04000 R14 2.04069 0.00003 -0.00008 0.00020 0.00012 2.04081 R15 2.04055 0.00007 -0.00007 0.00030 0.00023 2.04078 R16 2.04021 -0.00003 0.00009 -0.00022 -0.00013 2.04008 A1 2.10623 0.00001 -0.00001 0.00002 0.00001 2.10625 A2 2.12937 0.00000 -0.00002 0.00007 0.00005 2.12941 A3 2.04758 -0.00001 0.00003 -0.00009 -0.00006 2.04752 A4 2.13224 0.00000 0.00005 -0.00010 -0.00005 2.13220 A5 2.12075 -0.00004 -0.00002 -0.00020 -0.00022 2.12053 A6 2.03019 0.00003 -0.00003 0.00029 0.00027 2.03046 A7 2.04460 0.00003 -0.00002 0.00013 0.00012 2.04472 A8 2.09612 0.00002 0.00004 0.00002 0.00006 2.09618 A9 2.14246 -0.00005 -0.00002 -0.00016 -0.00018 2.14228 A10 2.04485 -0.00004 -0.00005 -0.00004 -0.00009 2.04476 A11 2.14237 -0.00003 -0.00002 -0.00009 -0.00011 2.14226 A12 2.09596 0.00007 0.00007 0.00014 0.00020 2.09617 A13 2.13222 -0.00001 0.00004 -0.00009 -0.00005 2.13217 A14 2.03009 0.00006 -0.00002 0.00038 0.00036 2.03045 A15 2.12088 -0.00005 -0.00002 -0.00029 -0.00031 2.12056 A16 2.10617 0.00001 -0.00002 0.00009 0.00007 2.10624 A17 2.04761 -0.00002 0.00003 -0.00013 -0.00009 2.04752 A18 2.12940 0.00001 -0.00001 0.00004 0.00003 2.12943 A19 2.15319 0.00002 -0.00004 0.00015 0.00011 2.15330 A20 2.15869 0.00000 -0.00005 0.00008 0.00003 2.15872 A21 1.97131 -0.00002 0.00009 -0.00023 -0.00014 1.97117 A22 2.15944 -0.00006 0.00008 -0.00046 -0.00038 2.15905 A23 2.15340 0.00002 0.00004 0.00001 0.00005 2.15345 A24 1.97035 0.00004 -0.00012 0.00046 0.00034 1.97069 D1 -0.00279 0.00003 -0.00011 0.00159 0.00148 -0.00131 D2 3.13762 0.00005 -0.00005 0.00210 0.00205 3.13967 D3 3.14034 0.00001 -0.00046 0.00113 0.00067 3.14101 D4 -0.00244 0.00003 -0.00040 0.00163 0.00124 -0.00120 D5 0.00303 -0.00001 -0.00015 -0.00013 -0.00029 0.00275 D6 -3.13804 -0.00001 -0.00014 -0.00023 -0.00038 -3.13841 D7 -3.14002 0.00001 0.00018 0.00031 0.00049 -3.13953 D8 0.00209 0.00001 0.00019 0.00021 0.00040 0.00249 D9 -0.00368 -0.00002 0.00031 -0.00140 -0.00109 -0.00477 D10 3.13753 -0.00001 0.00053 -0.00153 -0.00101 3.13652 D11 3.13904 -0.00004 0.00025 -0.00188 -0.00163 3.13741 D12 -0.00294 -0.00003 0.00046 -0.00201 -0.00155 -0.00449 D13 0.00957 -0.00001 -0.00025 -0.00014 -0.00040 0.00917 D14 -3.13170 0.00002 0.00039 -0.00009 0.00031 -3.13140 D15 -3.13162 -0.00002 -0.00047 -0.00001 -0.00048 -3.13211 D16 0.01029 0.00001 0.00017 0.00005 0.00022 0.01051 D17 -0.00125 0.00004 0.00053 0.00075 0.00128 0.00003 D18 3.14139 0.00000 0.00000 0.00070 0.00071 -3.14109 D19 3.13993 0.00005 0.00075 0.00062 0.00137 3.14130 D20 -0.00061 0.00001 0.00023 0.00057 0.00079 0.00019 D21 -0.00980 0.00004 0.00001 0.00156 0.00157 -0.00823 D22 3.13234 0.00004 -0.00017 0.00188 0.00171 3.13406 D23 3.13148 0.00001 -0.00062 0.00150 0.00088 3.13237 D24 -0.00956 0.00001 -0.00080 0.00183 0.00103 -0.00853 D25 0.00126 0.00000 0.00007 -0.00100 -0.00094 0.00032 D26 -3.13875 -0.00009 -0.00135 -0.00079 -0.00214 -3.14089 D27 -3.14001 0.00004 0.00073 -0.00094 -0.00021 -3.14022 D28 0.00317 -0.00005 -0.00069 -0.00073 -0.00142 0.00175 D29 0.00355 -0.00003 0.00020 -0.00147 -0.00127 0.00227 D30 -3.13860 -0.00003 0.00019 -0.00137 -0.00118 -3.13977 D31 -3.13863 -0.00003 0.00039 -0.00181 -0.00142 -3.14005 D32 0.00242 -0.00003 0.00038 -0.00171 -0.00133 0.00109 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003727 0.001800 NO RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-7.721903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997917 0.257369 -0.605392 2 6 0 2.128512 1.191927 -0.175911 3 6 0 0.851066 0.838216 0.467545 4 6 0 0.547365 -0.609579 0.623254 5 6 0 1.555549 -1.564902 0.131365 6 6 0 2.703691 -1.161856 -0.445742 7 1 0 0.226937 2.858281 0.778215 8 1 0 3.940885 0.521652 -1.081000 9 1 0 2.335693 2.256339 -0.286863 10 6 0 0.016765 1.804893 0.885779 11 6 0 -0.588965 -1.057649 1.182998 12 1 0 1.322652 -2.622129 0.258748 13 1 0 3.446132 -1.869998 -0.809801 14 1 0 -1.366404 -0.410520 1.561247 15 1 0 -0.932016 1.611670 1.364079 16 1 0 -0.819649 -2.105574 1.301735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346744 0.000000 3 C 2.469321 1.473437 0.000000 4 C 2.875130 2.526680 1.487478 0.000000 5 C 2.438012 2.832456 2.526715 1.473442 0.000000 6 C 1.458168 2.438018 2.875170 2.469313 1.346748 7 H 4.044433 2.702421 2.136986 3.486077 4.663493 8 H 1.088686 2.133812 3.470618 3.962341 3.393135 9 H 2.129761 1.090049 2.187309 3.498559 3.922425 10 C 3.675009 2.441801 1.343667 2.485987 3.780544 11 C 4.218215 3.780464 2.485934 1.343625 2.441758 12 H 3.441621 3.922418 3.498569 2.187303 1.090045 13 H 2.183660 3.393129 3.962374 3.470612 2.133818 14 H 4.918098 4.219003 2.769963 2.140553 3.451806 15 H 4.599709 3.451751 2.140417 2.769718 4.218788 16 H 4.877955 4.663540 3.486124 2.137069 2.702528 6 7 8 9 10 6 C 0.000000 7 H 4.877897 0.000000 8 H 2.183666 4.765493 0.000000 9 H 3.441616 2.437945 2.493278 0.000000 10 C 4.218308 1.079522 4.573145 2.637484 0.000000 11 C 3.674948 4.020454 5.304661 4.657964 2.940985 12 H 2.129783 5.612961 4.305047 5.012324 4.658008 13 H 1.088679 5.936466 2.457300 4.305020 5.304750 14 H 4.599803 3.719803 6.001477 4.922719 2.697678 15 H 4.917954 1.800124 5.559831 3.717409 1.079949 16 H 4.044529 5.099928 5.936534 5.613030 4.020492 11 12 13 14 15 11 C 0.000000 12 H 2.637446 0.000000 13 H 4.573092 2.493323 0.000000 14 H 1.079934 3.717356 5.559895 0.000000 15 H 2.697358 4.922433 6.001329 2.077697 0.000000 16 H 1.079565 2.438054 4.765602 1.799859 3.719465 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 1.848873 0.729083 -0.004188 2 6 0 0.690617 1.416222 -0.004326 3 6 0 -0.620399 0.743744 0.000806 4 6 0 -0.620371 -0.743734 -0.000083 5 6 0 0.690644 -1.416216 0.006008 6 6 0 1.848897 -0.729069 0.002770 7 1 0 -1.762467 2.549942 0.007322 8 1 0 2.816164 1.228650 -0.008529 9 1 0 0.675039 2.506154 -0.007696 10 6 0 -1.750557 1.470486 0.006362 11 6 0 -1.750474 -1.470468 -0.007271 12 1 0 0.675042 -2.506129 0.012642 13 1 0 2.816199 -1.228609 0.005607 14 1 0 -2.740429 -1.038944 -0.013216 15 1 0 -2.740385 1.038614 0.010758 16 1 0 -1.762536 -2.549965 -0.007358 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179331 2.3556860 1.3600777 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 186.6651707343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872907277652E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 0.000011359 0.000010663 0.000008789 2 6 -0.000025467 0.000017009 0.000019445 3 6 -0.000059828 0.000041207 0.000011551 4 6 -0.000042199 0.000006684 0.000029909 5 6 -0.000031871 0.000006129 0.000002875 6 6 -0.000006137 -0.000012039 0.000005219 7 1 -0.000013196 -0.000011214 -0.000008895 8 1 0.000005684 0.000002002 0.000006397 9 1 -0.000013357 -0.000009877 -0.000027732 10 6 0.000088262 -0.000055966 -0.000014174 11 6 0.000049130 -0.000045100 0.000034074 12 1 -0.000005802 0.000007112 -0.000026765 13 1 0.000008811 -0.000005362 0.000011321 14 1 0.000015498 0.000030263 -0.000017422 15 1 0.000007203 -0.000002634 -0.000000681 16 1 0.000011911 0.000021124 -0.000033909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088262 RMS 0.000026443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108701 RMS 0.000019976 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 2 3 4 5 6 DE= -9.62D-07 DEPred=-7.72D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.67D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00955 0.01303 0.01675 0.01685 0.01836 Eigenvalues --- 0.02051 0.02070 0.02120 0.02191 0.02229 Eigenvalues --- 0.02475 0.02494 0.04245 0.15166 0.15894 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16024 Eigenvalues --- 0.16221 0.21989 0.22390 0.24463 0.25004 Eigenvalues --- 0.25510 0.34370 0.34749 0.34820 0.34917 Eigenvalues --- 0.35115 0.35414 0.35482 0.35553 0.35664 Eigenvalues --- 0.35748 0.37359 0.38563 0.51724 0.51948 Eigenvalues --- 0.53180 0.64986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.82836379D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38898 -0.34835 -0.03794 -0.00269 Iteration 1 RMS(Cart)= 0.00091852 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54498 0.00000 0.00000 0.00002 0.00001 2.54499 R2 2.75554 0.00002 -0.00008 0.00009 0.00001 2.75555 R3 2.05732 0.00000 -0.00006 0.00003 -0.00003 2.05729 R4 2.78439 -0.00002 0.00001 -0.00009 -0.00008 2.78431 R5 2.05989 -0.00001 0.00003 -0.00004 -0.00001 2.05988 R6 2.81093 -0.00002 -0.00009 -0.00006 -0.00015 2.81078 R7 2.53916 -0.00011 0.00009 -0.00027 -0.00019 2.53898 R8 2.78440 -0.00002 0.00006 -0.00014 -0.00008 2.78433 R9 2.53908 -0.00007 0.00022 -0.00031 -0.00009 2.53899 R10 2.54498 0.00000 0.00002 -0.00001 0.00001 2.54499 R11 2.05989 -0.00001 0.00004 -0.00004 0.00000 2.05988 R12 2.05731 0.00001 -0.00004 0.00003 -0.00001 2.05730 R13 2.04000 -0.00001 -0.00003 -0.00004 -0.00007 2.03993 R14 2.04081 -0.00001 0.00007 -0.00003 0.00004 2.04085 R15 2.04078 0.00000 0.00011 -0.00003 0.00008 2.04086 R16 2.04008 -0.00003 -0.00008 -0.00009 -0.00017 2.03991 A1 2.10625 -0.00001 0.00001 -0.00003 -0.00002 2.10623 A2 2.12941 0.00000 0.00003 0.00000 0.00003 2.12944 A3 2.04752 0.00000 -0.00003 0.00003 -0.00001 2.04752 A4 2.13220 0.00000 -0.00003 -0.00002 -0.00005 2.13214 A5 2.12053 0.00000 -0.00008 0.00002 -0.00006 2.12047 A6 2.03046 0.00001 0.00011 0.00000 0.00011 2.03057 A7 2.04472 0.00001 0.00005 0.00003 0.00008 2.04480 A8 2.09618 -0.00001 0.00001 -0.00006 -0.00004 2.09614 A9 2.14228 0.00000 -0.00006 0.00003 -0.00003 2.14225 A10 2.04476 0.00000 -0.00002 0.00003 0.00001 2.04477 A11 2.14226 0.00000 -0.00004 0.00004 0.00001 2.14226 A12 2.09617 -0.00001 0.00006 -0.00008 -0.00002 2.09615 A13 2.13217 0.00000 -0.00003 0.00001 -0.00003 2.13214 A14 2.03045 0.00001 0.00015 -0.00001 0.00014 2.03058 A15 2.12056 0.00000 -0.00011 0.00001 -0.00011 2.12046 A16 2.10624 0.00000 0.00003 -0.00002 0.00001 2.10625 A17 2.04752 0.00000 -0.00005 0.00003 -0.00001 2.04751 A18 2.12943 0.00000 0.00002 -0.00001 0.00000 2.12943 A19 2.15330 0.00001 0.00006 0.00008 0.00014 2.15343 A20 2.15872 -0.00001 0.00003 -0.00008 -0.00005 2.15867 A21 1.97117 0.00000 -0.00008 0.00000 -0.00009 1.97108 A22 2.15905 -0.00004 -0.00018 -0.00029 -0.00047 2.15859 A23 2.15345 0.00000 0.00001 -0.00002 -0.00002 2.15343 A24 1.97069 0.00004 0.00017 0.00031 0.00048 1.97117 D1 -0.00131 0.00002 0.00061 0.00096 0.00157 0.00026 D2 3.13967 0.00002 0.00082 0.00084 0.00166 3.14133 D3 3.14101 0.00001 0.00041 0.00052 0.00093 -3.14125 D4 -0.00120 0.00001 0.00061 0.00040 0.00101 -0.00019 D5 0.00275 0.00000 -0.00006 -0.00001 -0.00007 0.00268 D6 -3.13841 0.00000 -0.00010 -0.00036 -0.00046 -3.13887 D7 -3.13953 0.00000 0.00013 0.00041 0.00054 -3.13899 D8 0.00249 0.00000 0.00009 0.00006 0.00015 0.00265 D9 -0.00477 -0.00001 -0.00053 -0.00086 -0.00139 -0.00616 D10 3.13652 -0.00001 -0.00057 -0.00106 -0.00163 3.13490 D11 3.13741 -0.00001 -0.00072 -0.00075 -0.00147 3.13594 D12 -0.00449 -0.00001 -0.00076 -0.00095 -0.00171 -0.00620 D13 0.00917 0.00000 -0.00007 -0.00012 -0.00019 0.00899 D14 -3.13140 0.00000 -0.00001 -0.00015 -0.00016 -3.13156 D15 -3.13211 0.00000 -0.00003 0.00009 0.00006 -3.13205 D16 0.01051 0.00000 0.00003 0.00005 0.00008 0.01059 D17 0.00003 0.00001 0.00032 0.00040 0.00071 0.00074 D18 -3.14109 0.00000 0.00026 0.00024 0.00050 -3.14059 D19 3.14130 0.00001 0.00028 0.00019 0.00046 -3.14142 D20 0.00019 0.00000 0.00022 0.00002 0.00025 0.00044 D21 -0.00823 0.00002 0.00061 0.00104 0.00165 -0.00659 D22 3.13406 0.00002 0.00073 0.00080 0.00152 3.13558 D23 3.13237 0.00001 0.00055 0.00108 0.00162 3.13399 D24 -0.00853 0.00001 0.00066 0.00084 0.00150 -0.00703 D25 0.00032 0.00000 -0.00038 0.00009 -0.00029 0.00003 D26 -3.14089 -0.00002 -0.00038 -0.00042 -0.00080 3.14149 D27 -3.14022 0.00001 -0.00031 0.00005 -0.00027 -3.14049 D28 0.00175 -0.00002 -0.00032 -0.00046 -0.00078 0.00097 D29 0.00227 -0.00002 -0.00056 -0.00101 -0.00157 0.00071 D30 -3.13977 -0.00001 -0.00052 -0.00064 -0.00116 -3.14093 D31 -3.14005 -0.00001 -0.00068 -0.00076 -0.00144 -3.14149 D32 0.00109 -0.00001 -0.00064 -0.00039 -0.00103 0.00006 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003624 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-2.249804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998177 0.257389 -0.604760 2 6 0 2.128162 1.191930 -0.176454 3 6 0 0.850947 0.838140 0.467321 4 6 0 0.547288 -0.609573 0.623117 5 6 0 1.555179 -1.564903 0.130763 6 6 0 2.703909 -1.161839 -0.445174 7 1 0 0.226731 2.858117 0.778085 8 1 0 3.941388 0.521660 -1.079858 9 1 0 2.334709 2.256316 -0.288771 10 6 0 0.016928 1.804729 0.886003 11 6 0 -0.588773 -1.057614 1.183318 12 1 0 1.321759 -2.622170 0.256831 13 1 0 3.446644 -1.869968 -0.808640 14 1 0 -1.365680 -0.410047 1.562034 15 1 0 -0.931521 1.611430 1.364980 16 1 0 -0.819716 -2.105455 1.301461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469256 1.473395 0.000000 4 C 2.875094 2.526636 1.487398 0.000000 5 C 2.438029 2.832459 2.526624 1.473402 0.000000 6 C 1.458173 2.438016 2.875070 2.469262 1.346753 7 H 4.044374 2.702363 2.136944 3.485921 4.663358 8 H 1.088671 2.133820 3.470554 3.962288 3.393131 9 H 2.129730 1.090043 2.187338 3.498533 3.922421 10 C 3.674844 2.441648 1.343568 2.485808 3.780347 11 C 4.218136 3.780366 2.485826 1.343577 2.441669 12 H 3.441595 3.922421 3.498531 2.187355 1.090042 13 H 2.183652 3.393122 3.962268 3.470561 2.133819 14 H 4.917694 4.218484 2.769441 2.140285 3.451615 15 H 4.599546 3.451617 2.140318 2.769492 4.218537 16 H 4.877809 4.663365 3.485923 2.136940 2.702380 6 7 8 9 10 6 C 0.000000 7 H 4.877788 0.000000 8 H 2.183655 4.765466 0.000000 9 H 3.441592 2.438015 2.493244 0.000000 10 C 4.218106 1.079486 4.572993 2.637448 0.000000 11 C 3.674861 4.020226 5.304567 4.657889 2.940795 12 H 2.129722 5.612873 4.304981 5.012322 4.657883 13 H 1.088674 5.936356 2.457278 4.304983 5.304542 14 H 4.599524 3.719038 6.001053 4.922179 2.697008 15 H 4.917725 1.800061 5.559682 3.717395 1.079971 16 H 4.044388 5.099610 5.936373 5.612867 4.020214 11 12 13 14 15 11 C 0.000000 12 H 2.637489 0.000000 13 H 4.573009 2.493225 0.000000 14 H 1.079978 3.717442 5.559670 0.000000 15 H 2.697086 4.922259 6.001090 2.076943 0.000000 16 H 1.079474 2.438065 4.765481 1.800107 3.719109 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848849 0.729069 -0.003562 2 6 0 0.690588 1.416214 -0.004993 3 6 0 -0.620361 0.743699 0.000554 4 6 0 -0.620384 -0.743699 -0.000245 5 6 0 0.690567 -1.416226 0.005266 6 6 0 1.848833 -0.729088 0.003315 7 1 0 -1.762488 2.549808 0.007149 8 1 0 2.816143 1.228601 -0.007357 9 1 0 0.675076 2.506136 -0.009862 10 6 0 -1.750432 1.470389 0.006665 11 6 0 -1.750471 -1.470375 -0.006880 12 1 0 0.675065 -2.506146 0.010485 13 1 0 2.816123 -1.228637 0.006790 14 1 0 -2.740257 -1.038345 -0.012145 15 1 0 -2.740254 1.038460 0.011836 16 1 0 -1.762542 -2.549781 -0.007619 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2181642 2.3558355 1.3601682 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 186.6689334417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 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) = 0.872905001603E-01 A.U. after 9 cycles NFock= 8 Conv=0.98D-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 -0.000003409 0.000006363 -0.000002644 2 6 0.000018087 0.000005618 -0.000009815 3 6 0.000009619 0.000018416 -0.000009570 4 6 -0.000002430 -0.000032354 -0.000015628 5 6 0.000013982 -0.000010868 -0.000003281 6 6 -0.000000150 -0.000007277 0.000007252 7 1 0.000001280 0.000007688 -0.000000171 8 1 0.000008878 0.000004773 -0.000001117 9 1 -0.000005560 -0.000005266 0.000002091 10 6 -0.000022903 0.000027187 0.000017496 11 6 -0.000014342 0.000004910 0.000022622 12 1 -0.000006002 0.000008034 -0.000001319 13 1 0.000004252 -0.000007508 -0.000002052 14 1 -0.000000027 -0.000010462 -0.000003788 15 1 0.000004342 0.000001344 -0.000002320 16 1 -0.000005615 -0.000010599 0.000002246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032354 RMS 0.000010975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052366 RMS 0.000010606 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 2 3 4 5 6 7 DE= -2.28D-07 DEPred=-2.25D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.11D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00789 0.01303 0.01675 0.01702 0.01836 Eigenvalues --- 0.02059 0.02076 0.02146 0.02205 0.02237 Eigenvalues --- 0.02476 0.02496 0.04248 0.15515 0.15920 Eigenvalues --- 0.15998 0.16000 0.16002 0.16012 0.16036 Eigenvalues --- 0.16311 0.21992 0.22495 0.24464 0.25004 Eigenvalues --- 0.25670 0.34736 0.34813 0.34910 0.35051 Eigenvalues --- 0.35122 0.35464 0.35484 0.35563 0.35730 Eigenvalues --- 0.36143 0.37374 0.39391 0.51737 0.53091 Eigenvalues --- 0.53345 0.65102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.35449422D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95221 0.10997 -0.04657 -0.01443 -0.00118 Iteration 1 RMS(Cart)= 0.00017379 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00001 0.00000 0.00001 0.00001 2.54500 R2 2.75555 0.00001 -0.00001 0.00005 0.00004 2.75558 R3 2.05729 0.00001 -0.00001 0.00003 0.00002 2.05731 R4 2.78431 0.00002 0.00000 0.00004 0.00004 2.78435 R5 2.05988 -0.00001 0.00001 -0.00002 -0.00002 2.05987 R6 2.81078 0.00005 -0.00001 0.00013 0.00012 2.81090 R7 2.53898 0.00004 0.00003 0.00004 0.00006 2.53904 R8 2.78433 0.00001 0.00001 0.00002 0.00002 2.78435 R9 2.53899 0.00003 0.00003 0.00003 0.00006 2.53905 R10 2.54499 0.00000 0.00000 0.00000 0.00001 2.54500 R11 2.05988 -0.00001 0.00001 -0.00003 -0.00002 2.05987 R12 2.05730 0.00001 -0.00001 0.00003 0.00002 2.05732 R13 2.03993 0.00001 0.00000 0.00002 0.00001 2.03995 R14 2.04085 -0.00001 0.00002 -0.00002 -0.00001 2.04084 R15 2.04086 -0.00001 0.00002 -0.00003 -0.00001 2.04085 R16 2.03991 0.00001 -0.00001 0.00003 0.00002 2.03992 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12944 0.00000 0.00001 -0.00002 -0.00001 2.12943 A3 2.04752 0.00000 -0.00001 0.00002 0.00001 2.04753 A4 2.13214 0.00001 -0.00001 0.00003 0.00003 2.13217 A5 2.12047 0.00000 -0.00001 0.00002 0.00001 2.12048 A6 2.03057 -0.00001 0.00001 -0.00005 -0.00004 2.03053 A7 2.04480 -0.00001 0.00001 -0.00004 -0.00003 2.04477 A8 2.09614 -0.00001 0.00000 -0.00003 -0.00003 2.09611 A9 2.14225 0.00002 -0.00001 0.00006 0.00006 2.14231 A10 2.04477 -0.00001 0.00000 -0.00002 -0.00002 2.04475 A11 2.14226 0.00002 -0.00001 0.00006 0.00005 2.14232 A12 2.09615 -0.00001 0.00001 -0.00004 -0.00003 2.09611 A13 2.13214 0.00001 -0.00001 0.00004 0.00003 2.13217 A14 2.03058 -0.00001 0.00002 -0.00007 -0.00005 2.03054 A15 2.12046 0.00000 -0.00001 0.00003 0.00002 2.12047 A16 2.10625 0.00000 0.00001 -0.00001 -0.00001 2.10624 A17 2.04751 0.00000 -0.00001 0.00003 0.00002 2.04752 A18 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A19 2.15343 0.00000 0.00001 0.00001 0.00002 2.15345 A20 2.15867 0.00000 0.00001 -0.00001 0.00000 2.15867 A21 1.97108 0.00000 -0.00002 0.00000 -0.00002 1.97107 A22 2.15859 0.00001 -0.00001 0.00002 0.00000 2.15859 A23 2.15343 0.00000 0.00000 0.00000 0.00000 2.15343 A24 1.97117 -0.00001 0.00001 -0.00002 0.00000 1.97116 D1 0.00026 0.00000 0.00003 0.00015 0.00018 0.00044 D2 3.14133 0.00000 0.00006 0.00005 0.00011 3.14143 D3 -3.14125 0.00000 0.00005 0.00013 0.00018 -3.14107 D4 -0.00019 0.00000 0.00008 0.00003 0.00011 -0.00008 D5 0.00268 0.00000 0.00000 0.00004 0.00004 0.00272 D6 -3.13887 0.00000 0.00001 -0.00007 -0.00006 -3.13893 D7 -3.13899 0.00000 -0.00002 0.00005 0.00004 -3.13895 D8 0.00265 0.00000 -0.00001 -0.00006 -0.00006 0.00258 D9 -0.00616 0.00000 -0.00004 -0.00017 -0.00021 -0.00637 D10 3.13490 0.00000 -0.00005 -0.00032 -0.00038 3.13452 D11 3.13594 0.00000 -0.00007 -0.00007 -0.00014 3.13580 D12 -0.00620 0.00000 -0.00008 -0.00023 -0.00031 -0.00650 D13 0.00899 0.00000 0.00002 0.00001 0.00003 0.00902 D14 -3.13156 0.00000 -0.00002 -0.00018 -0.00020 -3.13176 D15 -3.13205 0.00000 0.00003 0.00018 0.00020 -3.13185 D16 0.01059 0.00000 -0.00001 -0.00002 -0.00003 0.01056 D17 0.00074 0.00000 -0.00003 0.00011 0.00008 0.00082 D18 -3.14059 0.00000 0.00001 0.00007 0.00008 -3.14050 D19 -3.14142 0.00000 -0.00004 -0.00006 -0.00010 -3.14152 D20 0.00044 0.00000 0.00000 -0.00010 -0.00010 0.00034 D21 -0.00659 0.00000 0.00002 0.00017 0.00019 -0.00640 D22 3.13558 0.00000 0.00006 0.00011 0.00017 3.13575 D23 3.13399 0.00000 0.00006 0.00036 0.00041 3.13440 D24 -0.00703 0.00000 0.00009 0.00030 0.00040 -0.00663 D25 0.00003 0.00001 -0.00004 0.00027 0.00022 0.00025 D26 3.14149 0.00000 0.00008 0.00002 0.00010 -3.14159 D27 -3.14049 0.00000 -0.00008 0.00006 -0.00002 -3.14050 D28 0.00097 0.00000 0.00004 -0.00018 -0.00014 0.00084 D29 0.00071 0.00000 -0.00003 -0.00020 -0.00023 0.00048 D30 -3.14093 0.00000 -0.00004 -0.00008 -0.00012 -3.14105 D31 -3.14149 0.00000 -0.00007 -0.00014 -0.00021 3.14148 D32 0.00006 0.00000 -0.00008 -0.00003 -0.00011 -0.00005 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.561617D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,15) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.08 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6781 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0079 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.314 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1629 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4941 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.343 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1583 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0998 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7419 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1569 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7427 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1003 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1628 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3439 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4933 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.679 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3136 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0074 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3826 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.6827 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9347 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.6779 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.3826 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9395 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0151 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9848 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9805 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0108 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1533 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8442 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8509 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1516 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3529 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.6163 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.6759 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.355 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.5149 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.4251 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.4533 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.6066 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0427 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -179.9423 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.99 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.0251 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3774 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.6555 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.5644 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.4028 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 0.0017 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -180.0058 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -179.9366 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 0.0558 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0404 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9622 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 180.0059 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998177 0.257389 -0.604760 2 6 0 2.128162 1.191930 -0.176454 3 6 0 0.850947 0.838140 0.467321 4 6 0 0.547288 -0.609573 0.623117 5 6 0 1.555179 -1.564903 0.130763 6 6 0 2.703909 -1.161839 -0.445174 7 1 0 0.226731 2.858117 0.778085 8 1 0 3.941388 0.521660 -1.079858 9 1 0 2.334709 2.256316 -0.288771 10 6 0 0.016928 1.804729 0.886003 11 6 0 -0.588773 -1.057614 1.183318 12 1 0 1.321759 -2.622170 0.256831 13 1 0 3.446644 -1.869968 -0.808640 14 1 0 -1.365680 -0.410047 1.562034 15 1 0 -0.931521 1.611430 1.364980 16 1 0 -0.819716 -2.105455 1.301461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469256 1.473395 0.000000 4 C 2.875094 2.526636 1.487398 0.000000 5 C 2.438029 2.832459 2.526624 1.473402 0.000000 6 C 1.458173 2.438016 2.875070 2.469262 1.346753 7 H 4.044374 2.702363 2.136944 3.485921 4.663358 8 H 1.088671 2.133820 3.470554 3.962288 3.393131 9 H 2.129730 1.090043 2.187338 3.498533 3.922421 10 C 3.674844 2.441648 1.343568 2.485808 3.780347 11 C 4.218136 3.780366 2.485826 1.343577 2.441669 12 H 3.441595 3.922421 3.498531 2.187355 1.090042 13 H 2.183652 3.393122 3.962268 3.470561 2.133819 14 H 4.917694 4.218484 2.769441 2.140285 3.451615 15 H 4.599546 3.451617 2.140318 2.769492 4.218537 16 H 4.877809 4.663365 3.485923 2.136940 2.702380 6 7 8 9 10 6 C 0.000000 7 H 4.877788 0.000000 8 H 2.183655 4.765466 0.000000 9 H 3.441592 2.438015 2.493244 0.000000 10 C 4.218106 1.079486 4.572993 2.637448 0.000000 11 C 3.674861 4.020226 5.304567 4.657889 2.940795 12 H 2.129722 5.612873 4.304981 5.012322 4.657883 13 H 1.088674 5.936356 2.457278 4.304983 5.304542 14 H 4.599524 3.719038 6.001053 4.922179 2.697008 15 H 4.917725 1.800061 5.559682 3.717395 1.079971 16 H 4.044388 5.099610 5.936373 5.612867 4.020214 11 12 13 14 15 11 C 0.000000 12 H 2.637489 0.000000 13 H 4.573009 2.493225 0.000000 14 H 1.079978 3.717442 5.559670 0.000000 15 H 2.697086 4.922259 6.001090 2.076943 0.000000 16 H 1.079474 2.438065 4.765481 1.800107 3.719109 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848849 0.729069 -0.003562 2 6 0 0.690588 1.416214 -0.004993 3 6 0 -0.620361 0.743699 0.000554 4 6 0 -0.620384 -0.743699 -0.000245 5 6 0 0.690567 -1.416226 0.005266 6 6 0 1.848833 -0.729088 0.003315 7 1 0 -1.762488 2.549808 0.007149 8 1 0 2.816143 1.228601 -0.007357 9 1 0 0.675076 2.506136 -0.009862 10 6 0 -1.750432 1.470389 0.006665 11 6 0 -1.750471 -1.470375 -0.006880 12 1 0 0.675065 -2.506146 0.010485 13 1 0 2.816123 -1.228637 0.006790 14 1 0 -2.740257 -1.038345 -0.012145 15 1 0 -2.740254 1.038460 0.011836 16 1 0 -1.762542 -2.549781 -0.007619 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2181642 2.3558355 1.3601682 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08635 -1.00944 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71656 -0.62563 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39636 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15762 0.17105 0.19249 0.20049 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 4.138150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 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 3.937898 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169420 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138154 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843599 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853875 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849261 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366011 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366002 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849261 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853875 0.000000 0.000000 0.000000 14 H 0.000000 0.841792 0.000000 0.000000 15 H 0.000000 0.000000 0.841792 0.000000 16 H 0.000000 0.000000 0.000000 0.843598 Mulliken charges: 1 1 C -0.138150 2 C -0.169421 3 C 0.062109 4 C 0.062102 5 C -0.169420 6 C -0.138154 7 H 0.156401 8 H 0.146125 9 H 0.150739 10 C -0.366011 11 C -0.366002 12 H 0.150739 13 H 0.146125 14 H 0.158208 15 H 0.158208 16 H 0.156402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007975 2 C -0.018682 3 C 0.062109 4 C 0.062102 5 C -0.018681 6 C 0.007971 10 C -0.051402 11 C -0.051392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0001 Z= -0.0001 Tot= 0.2468 N-N= 1.866689334417D+02 E-N=-3.231345830813D+02 KE=-2.480835966191D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C8H8|DR1615|05-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.9981766323,0.2573887739,-0.604760459|C,2.1281621837 ,1.1919301656,-0.1764538684|C,0.8509471238,0.838139921,0.4673214387|C, 0.5472876949,-0.6095729027,0.6231174146|C,1.5551787832,-1.5649030374,0 .1307625865|C,2.7039085454,-1.1618391314,-0.4451735371|H,0.2267310626, 2.8581172051,0.7780854933|H,3.9413881064,0.5216598856,-1.0798576783|H, 2.3347087544,2.2563157653,-0.288771143|C,0.0169278522,1.8047286389,0.8 8600278|C,-0.588773282,-1.0576142443,1.1833181503|H,1.3217588999,-2.62 21704702,0.2568305478|H,3.4466440408,-1.869968075,-0.8086398044|H,-1.3 656798804,-0.4100469062,1.5620342559|H,-0.9315206616,1.6114298146,1.36 49797627|H,-0.8197158556,-2.1054554029,1.3014610603||Version=EM64W-G09 RevD.01|State=1-A|HF=0.0872905|RMSD=9.769e-009|RMSF=1.098e-005|Dipole= 0.0846021,-0.0222506,-0.0421194|PG=C01 [X(C8H8)]||@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 16:19:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\diene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9981766323,0.2573887739,-0.604760459 C,0,2.1281621837,1.1919301656,-0.1764538684 C,0,0.8509471238,0.838139921,0.4673214387 C,0,0.5472876949,-0.6095729027,0.6231174146 C,0,1.5551787832,-1.5649030374,0.1307625865 C,0,2.7039085454,-1.1618391314,-0.4451735371 H,0,0.2267310626,2.8581172051,0.7780854933 H,0,3.9413881064,0.5216598856,-1.0798576783 H,0,2.3347087544,2.2563157653,-0.288771143 C,0,0.0169278522,1.8047286389,0.88600278 C,0,-0.588773282,-1.0576142443,1.1833181503 H,0,1.3217588999,-2.6221704702,0.2568305478 H,0,3.4466440408,-1.869968075,-0.8086398044 H,0,-1.3656798804,-0.4100469062,1.5620342559 H,0,-0.9315206616,1.6114298146,1.3649797627 H,0,-0.8197158556,-2.1054554029,1.3014610603 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4874 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6781 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0079 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.314 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1629 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4941 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.343 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1583 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.0998 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7419 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1569 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7427 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1003 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1628 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3439 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4933 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.679 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3136 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0074 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3826 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.6827 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.9347 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.6779 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.3826 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 112.9395 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0151 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9848 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9805 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0108 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1533 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8442 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8509 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1516 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3529 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.6163 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6759 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.355 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.5149 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.4251 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.4533 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.6066 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0427 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -179.9423 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.99 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 0.0251 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.3774 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.6555 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.5644 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -0.4028 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 0.0017 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 179.9942 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -179.9366 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) 0.0558 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0404 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.9622 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -179.9941 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.0033 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 2.998177 0.257389 -0.604760 2 6 0 2.128162 1.191930 -0.176454 3 6 0 0.850947 0.838140 0.467321 4 6 0 0.547288 -0.609573 0.623117 5 6 0 1.555179 -1.564903 0.130763 6 6 0 2.703909 -1.161839 -0.445174 7 1 0 0.226731 2.858117 0.778085 8 1 0 3.941388 0.521660 -1.079858 9 1 0 2.334709 2.256316 -0.288771 10 6 0 0.016928 1.804729 0.886003 11 6 0 -0.588773 -1.057614 1.183318 12 1 0 1.321759 -2.622170 0.256831 13 1 0 3.446644 -1.869968 -0.808640 14 1 0 -1.365680 -0.410047 1.562034 15 1 0 -0.931521 1.611430 1.364980 16 1 0 -0.819716 -2.105455 1.301461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469256 1.473395 0.000000 4 C 2.875094 2.526636 1.487398 0.000000 5 C 2.438029 2.832459 2.526624 1.473402 0.000000 6 C 1.458173 2.438016 2.875070 2.469262 1.346753 7 H 4.044374 2.702363 2.136944 3.485921 4.663358 8 H 1.088671 2.133820 3.470554 3.962288 3.393131 9 H 2.129730 1.090043 2.187338 3.498533 3.922421 10 C 3.674844 2.441648 1.343568 2.485808 3.780347 11 C 4.218136 3.780366 2.485826 1.343577 2.441669 12 H 3.441595 3.922421 3.498531 2.187355 1.090042 13 H 2.183652 3.393122 3.962268 3.470561 2.133819 14 H 4.917694 4.218484 2.769441 2.140285 3.451615 15 H 4.599546 3.451617 2.140318 2.769492 4.218537 16 H 4.877809 4.663365 3.485923 2.136940 2.702380 6 7 8 9 10 6 C 0.000000 7 H 4.877788 0.000000 8 H 2.183655 4.765466 0.000000 9 H 3.441592 2.438015 2.493244 0.000000 10 C 4.218106 1.079486 4.572993 2.637448 0.000000 11 C 3.674861 4.020226 5.304567 4.657889 2.940795 12 H 2.129722 5.612873 4.304981 5.012322 4.657883 13 H 1.088674 5.936356 2.457278 4.304983 5.304542 14 H 4.599524 3.719038 6.001053 4.922179 2.697008 15 H 4.917725 1.800061 5.559682 3.717395 1.079971 16 H 4.044388 5.099610 5.936373 5.612867 4.020214 11 12 13 14 15 11 C 0.000000 12 H 2.637489 0.000000 13 H 4.573009 2.493225 0.000000 14 H 1.079978 3.717442 5.559670 0.000000 15 H 2.697086 4.922259 6.001090 2.076943 0.000000 16 H 1.079474 2.438065 4.765481 1.800107 3.719109 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848849 0.729069 -0.003562 2 6 0 0.690588 1.416214 -0.004993 3 6 0 -0.620361 0.743699 0.000554 4 6 0 -0.620384 -0.743699 -0.000245 5 6 0 0.690567 -1.416226 0.005266 6 6 0 1.848833 -0.729088 0.003315 7 1 0 -1.762488 2.549808 0.007149 8 1 0 2.816143 1.228601 -0.007357 9 1 0 0.675076 2.506136 -0.009862 10 6 0 -1.750432 1.470389 0.006665 11 6 0 -1.750471 -1.470375 -0.006880 12 1 0 0.675065 -2.506146 0.010485 13 1 0 2.816123 -1.228637 0.006790 14 1 0 -2.740257 -1.038345 -0.012145 15 1 0 -2.740254 1.038460 0.011836 16 1 0 -1.762542 -2.549781 -0.007619 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2181642 2.3558355 1.3601682 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 186.6689334417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\diene.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) = 0.872905001609E-01 A.U. after 2 cycles NFock= 1 Conv=0.23D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-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= 9 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 -- -1.08635 -1.00944 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71656 -0.62563 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39636 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15762 0.17105 0.19249 0.20049 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 4.138150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 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 3.937898 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169420 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138154 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843599 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853875 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849260 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366011 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366002 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849261 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853875 0.000000 0.000000 0.000000 14 H 0.000000 0.841792 0.000000 0.000000 15 H 0.000000 0.000000 0.841792 0.000000 16 H 0.000000 0.000000 0.000000 0.843598 Mulliken charges: 1 1 C -0.138150 2 C -0.169421 3 C 0.062109 4 C 0.062102 5 C -0.169420 6 C -0.138154 7 H 0.156401 8 H 0.146125 9 H 0.150740 10 C -0.366011 11 C -0.366002 12 H 0.150739 13 H 0.146125 14 H 0.158208 15 H 0.158208 16 H 0.156402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007975 2 C -0.018682 3 C 0.062109 4 C 0.062102 5 C -0.018681 6 C 0.007971 10 C -0.051403 11 C -0.051392 APT charges: 1 1 C -0.153137 2 C -0.193720 3 C 0.072233 4 C 0.072217 5 C -0.193716 6 C -0.153145 7 H 0.221131 8 H 0.178363 9 H 0.172891 10 C -0.463318 11 C -0.463303 12 H 0.172890 13 H 0.178361 14 H 0.165533 15 H 0.165540 16 H 0.221133 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025225 2 C -0.020829 3 C 0.072233 4 C 0.072217 5 C -0.020825 6 C 0.025216 10 C -0.076647 11 C -0.076637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0001 Z= -0.0001 Tot= 0.2468 N-N= 1.866689334417D+02 E-N=-3.231345830764D+02 KE=-2.480835966249D+01 Exact polarizability: 107.316 0.000 101.896 0.001 0.132 13.026 Approx polarizability: 84.766 0.000 65.479 0.000 0.041 8.424 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3279 -3.2691 -1.6604 0.0025 0.1205 0.2398 Low frequencies --- 4.7690 194.3725 337.1368 Diagonal vibrational polarizability: 2.7064664 2.6605121 10.8015285 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 -- 4.5491 194.3725 337.1368 Red. masses -- 3.1295 3.1735 2.5155 Frc consts -- 0.0000 0.0706 0.1685 IR Inten -- 0.0000 0.8190 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 14 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 16 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2495 410.8826 419.8355 Red. masses -- 2.0942 2.2755 2.9207 Frc consts -- 0.1841 0.2263 0.3033 IR Inten -- 0.0000 9.3114 2.1095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.01 4 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 -0.13 0.01 0.00 -0.47 -0.47 -0.05 -0.01 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 -0.01 0.00 -0.45 0.22 0.02 -0.02 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 0.10 0.01 0.00 -0.45 -0.22 0.02 -0.02 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 -0.30 0.00 0.01 0.13 0.06 -0.32 0.01 15 1 0.00 0.00 0.30 0.00 0.01 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 0.13 -0.01 0.00 -0.47 0.47 -0.05 -0.01 7 8 9 A A A Frequencies -- 473.5548 553.9480 576.4636 Red. masses -- 4.7276 6.8514 1.0733 Frc consts -- 0.6246 1.2387 0.2101 IR Inten -- 0.4090 0.8628 12.3054 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 -0.01 0.01 0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 -0.01 0.01 0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 -0.18 -0.02 0.16 -0.02 -0.01 0.00 0.00 0.43 8 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 0.11 -0.01 -0.04 0.33 0.01 0.00 0.00 -0.25 10 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 0.11 -0.01 -0.04 -0.33 -0.01 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 -0.20 -0.40 0.00 0.17 0.03 -0.01 0.00 0.00 -0.48 15 1 0.20 -0.40 0.00 0.17 -0.03 0.01 0.00 0.00 -0.48 16 1 0.13 -0.18 -0.02 0.16 0.02 0.01 0.00 0.00 0.43 10 11 12 A A A Frequencies -- 594.9864 707.7080 805.4528 Red. masses -- 1.1189 2.6665 1.2634 Frc consts -- 0.2334 0.7869 0.4829 IR Inten -- 0.0005 0.0006 73.0109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6126 836.7414 895.7808 Red. masses -- 5.9891 3.4503 1.5247 Frc consts -- 2.3589 1.4233 0.7208 IR Inten -- 1.9525 0.7503 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 -0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 -0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.02 0.06 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 0.05 -0.02 0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 -0.21 -0.01 0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 -0.21 -0.01 0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 0.05 -0.02 0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.22 0.23 0.01 -0.03 0.11 0.00 0.00 0.00 0.10 15 1 -0.22 0.23 0.01 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 1 0.02 0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.5007 954.2067 958.9159 Red. masses -- 1.5681 1.5647 1.4496 Frc consts -- 0.8365 0.8394 0.7853 IR Inten -- 5.9364 2.6769 0.0368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 5 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 8 1 -0.08 0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 9 1 -0.05 -0.07 0.00 -0.11 -0.08 0.01 0.00 0.00 0.54 10 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 11 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.05 0.07 0.00 0.11 -0.08 0.01 0.00 0.00 0.54 13 1 -0.08 -0.05 0.00 0.08 0.17 -0.01 0.00 0.00 -0.42 14 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7489 1029.2033 1036.7911 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0030 187.9392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1581 1163.6218 1194.5554 Red. masses -- 1.8779 1.4188 1.0638 Frc consts -- 1.3367 1.1319 0.8944 IR Inten -- 3.3482 16.1354 3.3834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 3 6 0.01 0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 0.01 -0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 5 6 0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 6 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 -0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 8 1 0.03 -0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 9 1 0.58 -0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 10 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 0.58 0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 13 1 0.03 0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 14 1 -0.03 -0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 15 1 -0.03 0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 16 1 0.07 0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0676 1314.9844 1330.1266 Red. masses -- 1.3564 1.2501 1.1719 Frc consts -- 1.2850 1.2737 1.2216 IR Inten -- 0.0113 7.3993 33.1935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 2 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 3 6 0.07 0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 4 6 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 5 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 6 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 7 1 0.14 -0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 8 1 0.00 -0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 9 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 10 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 13 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 14 1 0.04 0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 15 1 -0.04 0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 16 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 28 29 30 A A A Frequencies -- 1354.6692 1378.1596 1415.0220 Red. masses -- 1.5157 1.7724 6.0180 Frc consts -- 1.6388 1.9834 7.0995 IR Inten -- 2.0689 4.0486 23.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 2 6 0.08 0.05 0.00 -0.07 0.01 0.00 -0.19 -0.13 0.00 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 4 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 5 6 -0.08 0.05 0.00 -0.07 -0.01 0.00 -0.19 0.13 0.00 6 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 7 1 0.34 0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 8 1 -0.15 0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 9 1 -0.20 0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 10 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 11 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 12 1 0.20 0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 13 1 0.15 0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 14 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 15 1 0.15 -0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 16 1 -0.34 0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.7685 1748.6733 1748.7151 Red. masses -- 10.1084 9.6945 9.5031 Frc consts -- 17.5328 17.4661 17.1219 IR Inten -- 0.3047 1.2799 0.9490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.00 -0.01 0.04 0.00 -0.27 0.17 0.00 2 6 0.40 -0.18 0.00 -0.02 -0.02 0.00 0.23 -0.13 0.00 3 6 -0.14 0.08 0.00 0.21 -0.21 0.00 0.43 -0.28 0.00 4 6 -0.14 -0.08 0.00 0.45 0.35 0.00 -0.16 -0.06 0.00 5 6 0.40 0.18 0.00 0.15 0.11 0.00 -0.18 -0.08 0.00 6 6 -0.31 -0.30 0.00 -0.20 -0.15 0.00 0.19 0.09 0.00 7 1 0.01 -0.06 0.00 -0.03 0.11 0.00 0.02 0.23 0.00 8 1 -0.22 0.05 0.00 -0.06 0.07 0.00 -0.07 -0.18 0.00 9 1 -0.04 -0.16 0.00 0.09 -0.03 0.00 0.07 -0.13 0.00 10 6 0.07 -0.06 0.00 -0.18 0.13 0.00 -0.38 0.23 0.00 11 6 0.07 0.06 0.00 -0.39 -0.26 0.00 0.14 0.08 0.00 12 1 -0.04 0.16 0.00 0.12 0.11 0.00 0.01 -0.07 0.00 13 1 -0.22 -0.05 0.00 -0.09 0.07 0.00 0.01 -0.18 0.00 14 1 0.03 -0.01 0.00 -0.23 0.12 0.00 0.09 -0.05 0.00 15 1 0.03 0.01 0.00 -0.10 -0.05 0.00 -0.22 -0.12 0.00 16 1 0.01 0.06 0.00 -0.01 -0.24 0.00 -0.04 0.08 0.00 34 35 36 A A A Frequencies -- 1766.0447 2726.9569 2727.0363 Red. masses -- 9.7956 1.0956 1.0942 Frc consts -- 18.0004 4.8003 4.7942 IR Inten -- 0.0359 42.9931 37.4472 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.12 0.00 -0.04 0.51 0.00 0.03 -0.41 0.00 8 1 0.03 0.20 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 9 1 0.10 0.15 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 10 6 -0.19 0.12 0.00 -0.04 -0.06 0.00 0.03 0.05 0.00 11 6 0.19 0.12 0.00 -0.03 0.05 0.00 -0.04 0.06 0.00 12 1 -0.10 0.15 0.00 0.00 0.06 0.00 0.00 0.09 0.00 13 1 -0.03 0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 14 1 0.10 -0.04 0.00 0.44 -0.16 0.00 0.54 -0.19 0.00 15 1 -0.10 -0.05 0.00 0.54 0.19 0.00 -0.43 -0.16 0.00 16 1 -0.02 0.12 0.00 -0.03 -0.41 0.00 -0.04 -0.51 0.00 37 38 39 A A A Frequencies -- 2744.9818 2748.5854 2755.6297 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7504 4.7594 4.8020 IR Inten -- 97.2494 38.7410 97.5532 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 2 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 7 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 8 1 -0.39 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.25 0.00 9 1 -0.01 0.54 0.00 -0.01 0.61 0.00 -0.01 0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.54 0.00 -0.01 -0.60 0.00 0.01 0.44 0.00 13 1 0.39 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.25 0.00 14 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 15 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 16 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.4602 2781.9187 2788.6800 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8638 4.8076 4.8319 IR Inten -- 190.8308 239.0958 115.1135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.53 0.00 8 1 0.54 0.27 0.00 0.03 0.02 0.00 0.06 0.03 0.00 9 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 12 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.54 -0.27 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 14 1 0.07 -0.03 0.00 0.43 -0.19 0.00 -0.42 0.18 0.00 15 1 0.07 0.03 0.00 -0.43 -0.19 0.00 -0.42 -0.18 0.00 16 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 -- 560.79836 766.072681326.85153 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00004 Z 0.00000 0.00004 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) 0.15445 0.11306 0.06528 Rotational constants (GHZ): 3.21816 2.35584 1.36017 Zero-point vibrational energy 325775.8 (Joules/Mol) 77.86228 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.55 279.66 485.06 555.73 591.17 (Kelvin) 604.05 681.34 797.01 829.40 856.05 1018.23 1158.87 1176.36 1203.88 1288.83 1369.00 1372.89 1379.66 1415.39 1480.79 1491.71 1581.44 1674.19 1718.70 1824.46 1891.97 1913.75 1949.06 1982.86 2035.90 2468.61 2515.95 2516.01 2540.94 3923.48 3923.59 3949.41 3954.60 3964.73 3977.44 4002.56 4012.28 Zero-point correction= 0.124081 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090527 Sum of electronic and zero-point Energies= 0.211372 Sum of electronic and thermal Energies= 0.218509 Sum of electronic and thermal Enthalpies= 0.219453 Sum of electronic and thermal Free Energies= 0.177818 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.506 87.628 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.956 Vibration 1 0.593 1.987 9.576 Vibration 2 0.635 1.848 2.186 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.447 0.924 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 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 0.229298D-41 -41.639599 -95.878721 Total V=0 0.271506D+16 15.433779 35.537589 Vib (Bot) 0.203333D-54 -54.691792 -125.932506 Vib (Bot) 1 0.455521D+02 1.658509 3.818857 Vib (Bot) 2 0.102802D+01 0.012002 0.027635 Vib (Bot) 3 0.551764D+00 -0.258246 -0.594634 Vib (Bot) 4 0.466050D+00 -0.331567 -0.763462 Vib (Bot) 5 0.430306D+00 -0.366222 -0.843258 Vib (Bot) 6 0.418286D+00 -0.378526 -0.871589 Vib (Bot) 7 0.355119D+00 -0.449626 -1.035302 Vib (Bot) 8 0.282224D+00 -0.549407 -1.265055 Vib (Bot) 9 0.265275D+00 -0.576303 -1.326987 Vib (Bot) 10 0.252257D+00 -0.598158 -1.377309 Vib (V=0) 0.240761D+03 2.381586 5.483804 Vib (V=0) 1 0.460549D+02 1.663276 3.829833 Vib (V=0) 2 0.164316D+01 0.215681 0.496624 Vib (V=0) 3 0.124461D+01 0.095033 0.218822 Vib (V=0) 4 0.118352D+01 0.073176 0.168495 Vib (V=0) 5 0.115967D+01 0.064334 0.148135 Vib (V=0) 6 0.115189D+01 0.061412 0.141406 Vib (V=0) 7 0.111328D+01 0.046603 0.107309 Vib (V=0) 8 0.107415D+01 0.031066 0.071531 Vib (V=0) 9 0.106601D+01 0.027763 0.063926 Vib (V=0) 10 0.106003D+01 0.025318 0.058297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270269D+06 5.431796 12.507172 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003410 0.000006363 -0.000002644 2 6 0.000018086 0.000005618 -0.000009816 3 6 0.000009619 0.000018418 -0.000009572 4 6 -0.000002431 -0.000032352 -0.000015629 5 6 0.000013982 -0.000010868 -0.000003282 6 6 -0.000000149 -0.000007278 0.000007252 7 1 0.000001280 0.000007688 -0.000000171 8 1 0.000008879 0.000004773 -0.000001117 9 1 -0.000005560 -0.000005267 0.000002091 10 6 -0.000022904 0.000027187 0.000017497 11 6 -0.000014342 0.000004909 0.000022622 12 1 -0.000006002 0.000008034 -0.000001318 13 1 0.000004252 -0.000007508 -0.000002051 14 1 -0.000000028 -0.000010461 -0.000003788 15 1 0.000004342 0.000001345 -0.000002321 16 1 -0.000005615 -0.000010600 0.000002247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032352 RMS 0.000010975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052366 RMS 0.000010606 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 0.02339 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10776 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14738 0.15353 0.16556 Eigenvalues --- 0.18519 0.26235 0.26378 0.26901 0.26946 Eigenvalues --- 0.27528 0.27963 0.28032 0.28087 0.37892 Eigenvalues --- 0.38728 0.39907 0.42616 0.66343 0.71791 Eigenvalues --- 0.75024 0.76611 Angle between quadratic step and forces= 88.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00535291 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00001 0.00000 0.00000 0.00000 2.54499 R2 2.75555 0.00001 0.00000 0.00002 0.00002 2.75557 R3 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R4 2.78431 0.00002 0.00000 0.00004 0.00004 2.78435 R5 2.05988 -0.00001 0.00000 -0.00002 -0.00002 2.05986 R6 2.81078 0.00005 0.00000 0.00011 0.00011 2.81088 R7 2.53898 0.00004 0.00000 0.00005 0.00005 2.53902 R8 2.78433 0.00001 0.00000 0.00003 0.00003 2.78435 R9 2.53899 0.00003 0.00000 0.00003 0.00003 2.53902 R10 2.54499 0.00000 0.00000 -0.00001 0.00000 2.54499 R11 2.05988 -0.00001 0.00000 -0.00002 -0.00002 2.05986 R12 2.05730 0.00001 0.00000 0.00003 0.00003 2.05732 R13 2.03993 0.00001 0.00000 0.00002 0.00002 2.03996 R14 2.04085 -0.00001 0.00000 -0.00003 -0.00003 2.04082 R15 2.04086 -0.00001 0.00000 -0.00004 -0.00004 2.04082 R16 2.03991 0.00001 0.00000 0.00005 0.00005 2.03996 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12944 0.00000 0.00000 -0.00002 -0.00002 2.12942 A3 2.04752 0.00000 0.00000 0.00002 0.00002 2.04754 A4 2.13214 0.00001 0.00000 0.00005 0.00005 2.13219 A5 2.12047 0.00000 0.00000 0.00002 0.00002 2.12049 A6 2.03057 -0.00001 0.00000 -0.00007 -0.00007 2.03050 A7 2.04480 -0.00001 0.00000 -0.00003 -0.00004 2.04476 A8 2.09614 -0.00001 0.00000 -0.00003 -0.00002 2.09612 A9 2.14225 0.00002 0.00000 0.00005 0.00006 2.14231 A10 2.04477 -0.00001 0.00000 -0.00001 -0.00001 2.04476 A11 2.14226 0.00002 0.00000 0.00004 0.00004 2.14231 A12 2.09615 -0.00001 0.00000 -0.00003 -0.00003 2.09612 A13 2.13214 0.00001 0.00000 0.00005 0.00005 2.13219 A14 2.03058 -0.00001 0.00000 -0.00009 -0.00009 2.03050 A15 2.12046 0.00000 0.00000 0.00004 0.00004 2.12049 A16 2.10625 0.00000 0.00000 -0.00002 -0.00002 2.10623 A17 2.04751 0.00000 0.00000 0.00003 0.00003 2.04754 A18 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A19 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A20 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97108 0.00000 0.00000 0.00002 0.00002 1.97110 A22 2.15859 0.00001 0.00000 0.00008 0.00008 2.15867 A23 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A24 1.97117 -0.00001 0.00000 -0.00007 -0.00007 1.97110 D1 0.00026 0.00000 0.00000 -0.00018 -0.00018 0.00009 D2 3.14133 0.00000 0.00000 0.00024 0.00024 3.14157 D3 -3.14125 0.00000 0.00000 -0.00024 -0.00024 -3.14149 D4 -0.00019 0.00000 0.00000 0.00018 0.00018 -0.00001 D5 0.00268 0.00000 0.00000 -0.00217 -0.00217 0.00051 D6 -3.13887 0.00000 0.00000 -0.00223 -0.00223 -3.14110 D7 -3.13899 0.00000 0.00000 -0.00211 -0.00211 -3.14110 D8 0.00265 0.00000 0.00000 -0.00216 -0.00216 0.00048 D9 -0.00616 0.00000 0.00000 0.00497 0.00497 -0.00119 D10 3.13490 0.00000 0.00000 0.00537 0.00537 3.14026 D11 3.13594 0.00000 0.00000 0.00457 0.00457 3.14051 D12 -0.00620 0.00000 0.00000 0.00497 0.00497 -0.00122 D13 0.00899 0.00000 0.00000 -0.00731 -0.00731 0.00168 D14 -3.13156 0.00000 0.00000 -0.00821 -0.00821 -3.13977 D15 -3.13205 0.00000 0.00000 -0.00772 -0.00772 -3.13977 D16 0.01059 0.00000 0.00000 -0.00862 -0.00862 0.00196 D17 0.00074 0.00000 0.00000 -0.00059 -0.00059 0.00016 D18 -3.14059 0.00000 0.00000 -0.00080 -0.00080 -3.14139 D19 -3.14142 0.00000 0.00000 -0.00016 -0.00016 -3.14158 D20 0.00044 0.00000 0.00000 -0.00038 -0.00038 0.00006 D21 -0.00659 0.00000 0.00000 0.00540 0.00540 -0.00119 D22 3.13558 0.00000 0.00000 0.00493 0.00493 3.14051 D23 3.13399 0.00000 0.00000 0.00627 0.00627 3.14026 D24 -0.00703 0.00000 0.00000 0.00581 0.00581 -0.00122 D25 0.00003 0.00001 0.00000 0.00003 0.00003 0.00006 D26 3.14149 0.00000 0.00000 0.00011 0.00011 -3.14158 D27 -3.14049 0.00000 0.00000 -0.00090 -0.00090 -3.14139 D28 0.00097 0.00000 0.00000 -0.00082 -0.00082 0.00016 D29 0.00071 0.00000 0.00000 -0.00062 -0.00062 0.00009 D30 -3.14093 0.00000 0.00000 -0.00056 -0.00056 -3.14149 D31 -3.14149 0.00000 0.00000 -0.00013 -0.00013 3.14157 D32 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 16:19:25 2017.