Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3144. 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 28-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4 .chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28221 0.73356 -0.00008 C 1.28225 -0.7335 -0.00012 C 0.17723 -1.43002 -0.29616 C 0.1772 1.43003 0.29608 H 2.20589 1.25004 -0.24766 H 2.206 -1.24993 0.24728 H 0.19601 -2.51783 -0.29123 H 0.1959 2.51784 0.29106 C -1.2251 0.7797 0.00022 H -1.78404 1.15233 0.86947 H -1.78443 1.15257 -0.86868 C -1.22507 -0.77976 0.00002 H -1.78421 -1.15244 -0.86909 H -1.78415 -1.15263 0.86907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 estimate D2E/DX2 ! ! R2 R(1,4) 1.3393 estimate D2E/DX2 ! ! R3 R(1,5) 1.0868 estimate D2E/DX2 ! ! R4 R(2,3) 1.3393 estimate D2E/DX2 ! ! R5 R(2,6) 1.0868 estimate D2E/DX2 ! ! R6 R(3,7) 1.088 estimate D2E/DX2 ! ! R7 R(3,12) 1.5739 estimate D2E/DX2 ! ! R8 R(4,8) 1.088 estimate D2E/DX2 ! ! R9 R(4,9) 1.5738 estimate D2E/DX2 ! ! R10 R(9,10) 1.0986 estimate D2E/DX2 ! ! R11 R(9,11) 1.0986 estimate D2E/DX2 ! ! R12 R(9,12) 1.5595 estimate D2E/DX2 ! ! R13 R(12,13) 1.0986 estimate D2E/DX2 ! ! R14 R(12,14) 1.0986 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.3346 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.3713 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.2941 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.3345 estimate D2E/DX2 ! ! A5 A(1,2,6) 118.3713 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.2942 estimate D2E/DX2 ! ! A7 A(2,3,7) 120.3132 estimate D2E/DX2 ! ! A8 A(2,3,12) 118.5972 estimate D2E/DX2 ! ! A9 A(7,3,12) 115.3169 estimate D2E/DX2 ! ! A10 A(1,4,8) 120.3132 estimate D2E/DX2 ! ! A11 A(1,4,9) 118.599 estimate D2E/DX2 ! ! A12 A(8,4,9) 115.3151 estimate D2E/DX2 ! ! A13 A(4,9,10) 99.4637 estimate D2E/DX2 ! ! A14 A(4,9,11) 117.5221 estimate D2E/DX2 ! ! A15 A(4,9,12) 114.4073 estimate D2E/DX2 ! ! A16 A(10,9,11) 104.5759 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.8347 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8356 estimate D2E/DX2 ! ! A19 A(3,12,9) 114.4068 estimate D2E/DX2 ! ! A20 A(3,12,13) 99.4656 estimate D2E/DX2 ! ! A21 A(3,12,14) 117.5212 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.8361 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.8342 estimate D2E/DX2 ! ! A24 A(13,12,14) 104.5761 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 30.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -150.0029 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -149.998 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 29.9991 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.9979 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -28.0035 estimate D2E/DX2 ! ! D7 D(5,1,4,8) 0.0001 estimate D2E/DX2 ! ! D8 D(5,1,4,9) 151.9945 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 179.9961 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -28.0089 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -0.0009 estimate D2E/DX2 ! ! D12 D(6,2,3,12) 151.994 estimate D2E/DX2 ! ! D13 D(2,3,12,9) 26.1276 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 143.0916 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -104.9109 estimate D2E/DX2 ! ! D16 D(7,3,12,9) 179.4853 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -63.5508 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 48.4467 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 143.0841 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -104.9196 estimate D2E/DX2 ! ! D21 D(1,4,9,12) 26.1228 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -63.5584 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 48.4379 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 179.4803 estimate D2E/DX2 ! ! D25 D(4,9,12,3) -23.8333 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -134.668 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 110.8424 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -134.6651 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 114.5002 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 0.0106 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 110.8457 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 0.0109 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -114.4787 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282209 0.733562 -0.000082 2 6 0 1.282245 -0.733501 -0.000117 3 6 0 0.177235 -1.430023 -0.296157 4 6 0 0.177198 1.430032 0.296085 5 1 0 2.205888 1.250041 -0.247663 6 1 0 2.205999 -1.249935 0.247280 7 1 0 0.196010 -2.517830 -0.291226 8 1 0 0.195895 2.517840 0.291057 9 6 0 -1.225104 0.779700 0.000216 10 1 0 -1.784043 1.152331 0.869473 11 1 0 -1.784433 1.152571 -0.868684 12 6 0 -1.225067 -0.779759 0.000015 13 1 0 -1.784212 -1.152442 -0.869086 14 1 0 -1.784150 -1.152631 0.869074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467063 0.000000 3 C 2.447392 1.339340 0.000000 4 C 1.339341 2.447395 2.920730 0.000000 5 H 1.086844 2.202007 3.361626 2.107995 0.000000 6 H 2.202007 1.086844 2.107994 3.361642 2.548499 7 H 3.440370 2.109142 1.087980 3.991353 4.270639 8 H 2.109144 3.440371 3.991339 1.087980 2.436720 9 C 2.507737 2.928579 2.633869 1.573823 3.471941 10 H 3.214560 3.703332 3.445846 2.062124 4.144525 11 H 3.214705 3.703538 3.293284 2.298187 4.039533 12 C 2.928579 2.507739 1.573852 2.633852 3.994106 13 H 3.703393 3.214619 2.062176 3.445856 4.698829 14 H 3.703473 3.214645 2.298203 3.293228 4.789607 6 7 8 9 10 6 H 0.000000 7 H 2.436719 0.000000 8 H 4.270662 5.069223 0.000000 9 C 3.994111 3.602528 2.263837 0.000000 10 H 4.698770 4.328732 2.473729 1.098578 0.000000 11 H 4.789671 4.210399 2.670329 1.098576 1.738157 12 C 3.471947 2.263885 3.602499 1.559459 2.191206 13 H 4.144582 2.473760 4.328710 2.191224 2.886965 14 H 4.039478 2.670412 4.210349 2.191198 2.304962 11 12 13 14 11 H 0.000000 12 C 2.191216 0.000000 13 H 2.305013 1.098577 0.000000 14 H 2.886825 1.098577 1.738160 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.270953 0.730074 -0.077664 2 6 0 1.271717 -0.728740 0.077695 3 6 0 0.167096 -1.453263 -0.143005 4 6 0 0.165552 1.453433 0.142964 5 1 0 2.194411 1.217894 -0.378474 6 1 0 2.195691 -1.215593 0.378486 7 1 0 0.186411 -2.534419 -0.022878 8 1 0 0.183711 2.534599 0.022743 9 6 0 -1.236383 0.774707 -0.082486 10 1 0 -1.795634 1.237030 0.742360 11 1 0 -1.795771 1.053160 -0.986044 12 6 0 -1.235572 -0.776000 0.082495 13 1 0 -1.794405 -1.238928 -0.742294 14 1 0 -1.794596 -1.055007 0.986108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9082347 4.8918517 2.5526750 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.5782664877 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.15D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.377352361 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0106 ********************************************************************** 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18921 -10.18903 -10.18375 -10.18375 -10.18154 Alpha occ. eigenvalues -- -10.18122 -0.82115 -0.73300 -0.73171 -0.61046 Alpha occ. eigenvalues -- -0.58382 -0.49427 -0.47808 -0.44082 -0.41171 Alpha occ. eigenvalues -- -0.41135 -0.37893 -0.35129 -0.33723 -0.32051 Alpha occ. eigenvalues -- -0.27198 -0.20565 Alpha virt. eigenvalues -- -0.02537 0.05771 0.10826 0.12873 0.12930 Alpha virt. eigenvalues -- 0.14792 0.16574 0.16934 0.19556 0.22162 Alpha virt. eigenvalues -- 0.23845 0.24964 0.26341 0.35462 0.38701 Alpha virt. eigenvalues -- 0.45194 0.49270 0.53671 0.55963 0.56590 Alpha virt. eigenvalues -- 0.58092 0.59479 0.63178 0.63806 0.64837 Alpha virt. eigenvalues -- 0.67528 0.67847 0.69339 0.73074 0.75170 Alpha virt. eigenvalues -- 0.82511 0.84922 0.86048 0.86187 0.87664 Alpha virt. eigenvalues -- 0.88909 0.90087 0.93297 0.94629 0.96373 Alpha virt. eigenvalues -- 0.98306 1.01179 1.11291 1.13806 1.22004 Alpha virt. eigenvalues -- 1.23146 1.31195 1.41564 1.48189 1.49193 Alpha virt. eigenvalues -- 1.61586 1.66600 1.68733 1.70950 1.79155 Alpha virt. eigenvalues -- 1.86816 1.87693 1.93271 1.96828 1.99495 Alpha virt. eigenvalues -- 2.00526 2.07897 2.15576 2.16214 2.23595 Alpha virt. eigenvalues -- 2.25947 2.26391 2.33285 2.39765 2.45634 Alpha virt. eigenvalues -- 2.53652 2.54797 2.60730 2.65614 2.69829 Alpha virt. eigenvalues -- 2.73148 2.90757 3.09696 4.07930 4.16190 Alpha virt. eigenvalues -- 4.16594 4.35930 4.41033 4.54815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.853499 0.413763 -0.033148 0.663502 0.362248 -0.047115 2 C 0.413763 4.853501 0.663499 -0.033148 -0.047115 0.362246 3 C -0.033148 0.663499 4.942710 -0.026429 0.005122 -0.049418 4 C 0.663502 -0.033148 -0.026429 4.942703 -0.049416 0.005122 5 H 0.362248 -0.047115 0.005122 -0.049416 0.607190 -0.004679 6 H -0.047115 0.362246 -0.049418 0.005122 -0.004679 0.607196 7 H 0.005575 -0.037429 0.353594 0.000209 -0.000174 -0.008551 8 H -0.037428 0.005575 0.000209 0.353594 -0.008551 -0.000174 9 C -0.034774 -0.027302 -0.028454 0.368295 0.006428 0.000097 10 H 0.003049 0.000963 0.002583 -0.050015 -0.000256 0.000022 11 H -0.003973 0.000671 0.001758 -0.023310 -0.000066 0.000004 12 C -0.027304 -0.034772 0.368291 -0.028455 0.000097 0.006428 13 H 0.000963 0.003049 -0.050009 0.002583 0.000022 -0.000256 14 H 0.000671 -0.003975 -0.023310 0.001758 0.000004 -0.000066 7 8 9 10 11 12 1 C 0.005575 -0.037428 -0.034774 0.003049 -0.003973 -0.027304 2 C -0.037429 0.005575 -0.027302 0.000963 0.000671 -0.034772 3 C 0.353594 0.000209 -0.028454 0.002583 0.001758 0.368291 4 C 0.000209 0.353594 0.368295 -0.050015 -0.023310 -0.028455 5 H -0.000174 -0.008551 0.006428 -0.000256 -0.000066 0.000097 6 H -0.008551 -0.000174 0.000097 0.000022 0.000004 0.006428 7 H 0.611426 0.000013 0.003369 -0.000084 -0.000156 -0.050245 8 H 0.000013 0.611429 -0.050248 0.000855 -0.001720 0.003369 9 C 0.003369 -0.050248 5.039898 0.360448 0.376938 0.353096 10 H -0.000084 0.000855 0.360448 0.626139 -0.043941 -0.031104 11 H -0.000156 -0.001720 0.376938 -0.043941 0.576967 -0.034410 12 C -0.050245 0.003369 0.353096 -0.031104 -0.034410 5.039897 13 H 0.000855 -0.000084 -0.031101 0.002764 -0.011179 0.360447 14 H -0.001719 -0.000156 -0.034413 -0.011180 0.005834 0.376941 13 14 1 C 0.000963 0.000671 2 C 0.003049 -0.003975 3 C -0.050009 -0.023310 4 C 0.002583 0.001758 5 H 0.000022 0.000004 6 H -0.000256 -0.000066 7 H 0.000855 -0.001719 8 H -0.000084 -0.000156 9 C -0.031101 -0.034413 10 H 0.002764 -0.011180 11 H -0.011179 0.005834 12 C 0.360447 0.376941 13 H 0.626134 -0.043942 14 H -0.043942 0.576971 Mulliken charges: 1 1 C -0.119528 2 C -0.119527 3 C -0.126998 4 C -0.126994 5 H 0.129146 6 H 0.129144 7 H 0.123319 8 H 0.123318 9 C -0.302279 10 H 0.139756 11 H 0.156584 12 C -0.302276 13 H 0.139753 14 H 0.156583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009618 2 C 0.009617 3 C -0.003679 4 C -0.003677 9 C -0.005939 12 C -0.005940 Electronic spatial extent (au): = 524.2464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3145 Y= -0.0002 Z= 0.0000 Tot= 0.3145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2904 YY= -34.8055 ZZ= -38.3786 XY= 0.0002 XZ= 0.0004 YZ= -0.8426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5345 YY= 1.0193 ZZ= -2.5538 XY= 0.0002 XZ= 0.0004 YZ= -0.8426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6534 YYY= -0.0001 ZZZ= 0.0002 XYY= 0.1251 XXY= 0.0019 XXZ= 0.0011 XZZ= -3.0385 YZZ= -0.0016 YYZ= -0.0018 XYZ= -1.1790 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -323.0246 YYYY= -312.2838 ZZZZ= -56.6202 XXXY= 0.0014 XXXZ= 0.0076 YYYX= -0.0062 YYYZ= -2.2676 ZZZX= 0.0006 ZZZY= -1.6798 XXYY= -108.1146 XXZZ= -63.1183 YYZZ= -68.2333 XXYZ= -4.6099 YYXZ= -0.0037 ZZXY= 0.0029 N-N= 2.155782664877D+02 E-N=-9.708243503577D+02 KE= 2.309383604246D+02 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 0.004432851 0.001037524 0.016685911 2 6 0.004436107 -0.001035886 -0.016687944 3 6 -0.023933117 0.006557226 0.053724398 4 6 -0.023931750 -0.006555366 -0.053721649 5 1 0.006054801 -0.000416577 0.012841653 6 1 0.006052898 0.000417140 -0.012841833 7 1 -0.000078048 -0.000966099 -0.001880626 8 1 -0.000075119 0.000966694 0.001882844 9 6 0.012335440 0.002148631 0.046422229 10 1 -0.013738633 -0.006885827 -0.002545275 11 1 0.014922707 0.007710335 -0.003219641 12 6 0.012333011 -0.002152822 -0.046422560 13 1 -0.013735198 0.006885676 0.002547663 14 1 0.014924050 -0.007710649 0.003214831 ------------------------------------------------------------------- Cartesian Forces: Max 0.053724398 RMS 0.018066312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019825681 RMS 0.007232943 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00305 0.00957 0.01415 0.01758 0.01987 Eigenvalues --- 0.02280 0.02333 0.03321 0.03433 0.05350 Eigenvalues --- 0.05540 0.09000 0.09507 0.10339 0.12393 Eigenvalues --- 0.14347 0.14354 0.16000 0.16000 0.19556 Eigenvalues --- 0.20017 0.22025 0.25381 0.25522 0.26518 Eigenvalues --- 0.33840 0.33840 0.33840 0.33840 0.35047 Eigenvalues --- 0.35047 0.35180 0.35180 0.35248 0.54769 Eigenvalues --- 0.55880 RFO step: Lambda=-3.68220629D-02 EMin= 3.05072166D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05688180 RMS(Int)= 0.00379598 Iteration 2 RMS(Cart)= 0.00366979 RMS(Int)= 0.00249248 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00249247 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00249247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77235 0.00123 0.00000 0.00270 0.00209 2.77444 R2 2.53099 0.00363 0.00000 0.00771 0.00746 2.53845 R3 2.05384 0.00202 0.00000 0.00520 0.00520 2.05904 R4 2.53099 0.00364 0.00000 0.00772 0.00746 2.53845 R5 2.05384 0.00202 0.00000 0.00521 0.00521 2.05904 R6 2.05598 0.00096 0.00000 0.00247 0.00247 2.05845 R7 2.97415 -0.01983 0.00000 -0.07055 -0.07034 2.90381 R8 2.05599 0.00096 0.00000 0.00247 0.00247 2.05845 R9 2.97409 -0.01981 0.00000 -0.07051 -0.07030 2.90379 R10 2.07601 0.00264 0.00000 0.00704 0.00704 2.08305 R11 2.07601 -0.00243 0.00000 -0.00649 -0.00649 2.06952 R12 2.94695 -0.00322 0.00000 -0.01004 -0.00944 2.93751 R13 2.07601 0.00264 0.00000 0.00703 0.00703 2.08304 R14 2.07601 -0.00243 0.00000 -0.00649 -0.00649 2.06952 A1 2.11769 -0.00602 0.00000 -0.00384 -0.00776 2.10993 A2 2.06597 0.00140 0.00000 -0.00625 -0.00438 2.06159 A3 2.09953 0.00462 0.00000 0.01009 0.01204 2.11157 A4 2.11769 -0.00602 0.00000 -0.00384 -0.00776 2.10993 A5 2.06597 0.00140 0.00000 -0.00625 -0.00438 2.06159 A6 2.09953 0.00462 0.00000 0.01009 0.01204 2.11157 A7 2.09986 -0.00208 0.00000 0.00127 -0.00231 2.09755 A8 2.06991 0.00962 0.00000 0.06077 0.05591 2.12582 A9 2.01266 -0.00312 0.00000 0.00475 0.00180 2.01446 A10 2.09986 -0.00208 0.00000 0.00126 -0.00232 2.09754 A11 2.06994 0.00962 0.00000 0.06075 0.05589 2.12583 A12 2.01263 -0.00312 0.00000 0.00477 0.00182 2.01445 A13 1.73597 0.01138 0.00000 0.11703 0.11711 1.85308 A14 2.05115 -0.01319 0.00000 -0.12448 -0.12187 1.92927 A15 1.99678 0.00069 0.00000 0.01515 0.01025 2.00703 A16 1.82519 -0.00015 0.00000 0.00688 0.01039 1.83558 A17 1.91698 -0.00438 0.00000 -0.01346 -0.01556 1.90142 A18 1.91699 0.00611 0.00000 0.01399 0.01081 1.92780 A19 1.99678 0.00069 0.00000 0.01516 0.01025 2.00703 A20 1.73600 0.01138 0.00000 0.11701 0.11709 1.85309 A21 2.05113 -0.01319 0.00000 -0.12449 -0.12188 1.92926 A22 1.91700 -0.00438 0.00000 -0.01346 -0.01556 1.90144 A23 1.91697 0.00611 0.00000 0.01400 0.01082 1.92779 A24 1.82520 -0.00014 0.00000 0.00689 0.01039 1.83559 D1 0.52360 -0.01125 0.00000 -0.18606 -0.18226 0.34134 D2 -2.61804 -0.01052 0.00000 -0.17053 -0.16773 -2.78577 D3 -2.61796 -0.01052 0.00000 -0.17055 -0.16775 -2.78571 D4 0.52358 -0.00978 0.00000 -0.15501 -0.15322 0.37037 D5 -3.14156 -0.00142 0.00000 0.00915 0.00935 -3.13221 D6 -0.48875 0.00778 0.00000 0.16204 0.16451 -0.32424 D7 0.00000 -0.00217 0.00000 -0.00666 -0.00558 -0.00558 D8 2.65280 0.00703 0.00000 0.14622 0.14958 2.80239 D9 3.14153 -0.00142 0.00000 0.00917 0.00937 -3.13229 D10 -0.48885 0.00778 0.00000 0.16204 0.16452 -0.32433 D11 -0.00002 -0.00217 0.00000 -0.00666 -0.00558 -0.00559 D12 2.65280 0.00703 0.00000 0.14621 0.14957 2.80237 D13 0.45601 -0.01036 0.00000 -0.16463 -0.16622 0.28979 D14 2.49742 -0.00847 0.00000 -0.10462 -0.10377 2.39365 D15 -1.83104 -0.00663 0.00000 -0.07135 -0.07656 -1.90760 D16 3.13261 -0.00155 0.00000 -0.02117 -0.02002 3.11259 D17 -1.10917 0.00034 0.00000 0.03884 0.04243 -1.06674 D18 0.84555 0.00218 0.00000 0.07211 0.06964 0.91520 D19 2.49729 -0.00847 0.00000 -0.10460 -0.10375 2.39354 D20 -1.83119 -0.00662 0.00000 -0.07132 -0.07653 -1.90772 D21 0.45593 -0.01036 0.00000 -0.16463 -0.16622 0.28971 D22 -1.10930 0.00034 0.00000 0.03886 0.04245 -1.06685 D23 0.84540 0.00219 0.00000 0.07214 0.06967 0.91508 D24 3.13252 -0.00155 0.00000 -0.02117 -0.02002 3.11250 D25 -0.41597 0.01312 0.00000 0.16726 0.16489 -0.25108 D26 -2.35040 0.00144 0.00000 0.02301 0.02221 -2.32819 D27 1.93456 0.00065 0.00000 0.01443 0.01251 1.94707 D28 -2.35035 0.00144 0.00000 0.02298 0.02219 -2.32816 D29 1.99840 -0.01023 0.00000 -0.12127 -0.12050 1.87791 D30 0.00018 -0.01102 0.00000 -0.12984 -0.13020 -0.13002 D31 1.93462 0.00065 0.00000 0.01441 0.01249 1.94711 D32 0.00019 -0.01102 0.00000 -0.12984 -0.13019 -0.13000 D33 -1.99803 -0.01182 0.00000 -0.13841 -0.13990 -2.13793 Item Value Threshold Converged? Maximum Force 0.019826 0.000450 NO RMS Force 0.007233 0.000300 NO Maximum Displacement 0.178606 0.001800 NO RMS Displacement 0.057017 0.001200 NO Predicted change in Energy=-2.754805D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292293 0.733983 0.013983 2 6 0 1.292327 -0.733916 -0.014193 3 6 0 0.156328 -1.419692 -0.223103 4 6 0 0.156290 1.419706 0.223042 5 1 0 2.236812 1.250868 -0.153164 6 1 0 2.236905 -1.250754 0.152765 7 1 0 0.168133 -2.508869 -0.233092 8 1 0 0.168038 2.508885 0.232948 9 6 0 -1.225469 0.776746 0.026704 10 1 0 -1.841169 1.105585 0.879844 11 1 0 -1.719177 1.190001 -0.859191 12 6 0 -1.225432 -0.776808 -0.026468 13 1 0 -1.841315 -1.105702 -0.879451 14 1 0 -1.718894 -1.190075 0.859559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468170 0.000000 3 C 2.446414 1.343289 0.000000 4 C 1.343288 2.446415 2.874235 0.000000 5 H 1.089598 2.202438 3.386029 2.120992 0.000000 6 H 2.202438 1.089599 2.120995 3.386038 2.520258 7 H 3.441057 2.112389 1.089287 3.954984 4.292021 8 H 2.112385 3.441055 3.954977 1.089287 2.451839 9 C 2.518157 2.936505 2.606934 1.536621 3.499218 10 H 3.272061 3.741906 3.403456 2.126007 4.209292 11 H 3.168491 3.672142 3.276068 2.177469 4.018958 12 C 2.936505 2.518154 1.536628 2.606930 4.014306 13 H 3.741947 3.272095 2.126020 3.403470 4.765714 14 H 3.672090 3.168434 2.177462 3.276038 4.757249 6 7 8 9 10 6 H 0.000000 7 H 2.451849 0.000000 8 H 4.292030 5.039350 0.000000 9 C 4.014309 3.578391 2.232645 0.000000 10 H 4.765676 4.282546 2.534687 1.102302 0.000000 11 H 4.757302 4.199473 2.548294 1.095143 1.745352 12 C 3.499218 2.232655 3.578384 1.554464 2.178058 13 H 4.209322 2.534667 4.282543 2.178072 2.825759 14 H 4.018904 2.548328 4.199459 2.192145 2.299003 11 12 13 14 11 H 0.000000 12 C 2.192157 0.000000 13 H 2.299039 1.102300 0.000000 14 H 2.935790 1.095143 1.745355 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.283929 0.732441 -0.049933 2 6 0 1.283992 -0.732327 0.049958 3 6 0 0.148026 -1.433734 -0.098483 4 6 0 0.147895 1.433747 0.098448 5 1 0 2.228455 1.232812 -0.261413 6 1 0 2.228564 -1.232618 0.261423 7 1 0 0.159851 -2.519635 -0.013487 8 1 0 0.159622 2.519644 0.013372 9 6 0 -1.233834 0.776083 -0.041224 10 1 0 -1.849622 1.178024 0.779946 11 1 0 -1.727465 1.110527 -0.959817 12 6 0 -1.233764 -0.776192 0.041233 13 1 0 -1.849560 -1.178206 -0.779891 14 1 0 -1.727304 -1.110661 0.959866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9858291 4.9030846 2.5609099 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.3637496083 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.57D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003848 -0.000001 0.000241 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.404321902 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0105 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 -0.001760146 0.000589899 0.010537742 2 6 -0.001759819 -0.000590833 -0.010539269 3 6 -0.008039319 0.001641656 0.028917260 4 6 -0.008042745 -0.001640151 -0.028915433 5 1 0.000516521 -0.000019376 0.009066569 6 1 0.000514523 0.000019631 -0.009066475 7 1 0.000478791 -0.000038911 -0.001433670 8 1 0.000479381 0.000038742 0.001435265 9 6 0.007807032 0.001345735 0.027158818 10 1 -0.003704917 -0.001447617 -0.003632529 11 1 0.004704910 0.003263333 -0.002595742 12 6 0.007805189 -0.001346549 -0.027158560 13 1 -0.003704311 0.001448104 0.003632215 14 1 0.004704908 -0.003263662 0.002593807 ------------------------------------------------------------------- Cartesian Forces: Max 0.028917260 RMS 0.009689574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010375878 RMS 0.003319291 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.70D-02 DEPred=-2.75D-02 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 6.98D-01 DXNew= 5.0454D-01 2.0925D+00 Trust test= 9.79D-01 RLast= 6.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00923 0.01341 0.01524 0.01962 Eigenvalues --- 0.02197 0.02346 0.03437 0.03765 0.05249 Eigenvalues --- 0.05556 0.09452 0.09686 0.09776 0.12366 Eigenvalues --- 0.15229 0.15285 0.15999 0.16077 0.20512 Eigenvalues --- 0.21062 0.22017 0.23653 0.25365 0.26691 Eigenvalues --- 0.33840 0.33840 0.33840 0.34015 0.35047 Eigenvalues --- 0.35047 0.35180 0.35246 0.35283 0.54626 Eigenvalues --- 0.56554 RFO step: Lambda=-5.53046225D-03 EMin= 2.72660657D-03 Quartic linear search produced a step of 0.84355. Iteration 1 RMS(Cart)= 0.06010106 RMS(Int)= 0.01818497 Iteration 2 RMS(Cart)= 0.01821784 RMS(Int)= 0.00451053 Iteration 3 RMS(Cart)= 0.00033867 RMS(Int)= 0.00450370 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00450370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77444 0.00083 0.00176 0.00286 0.00173 2.77616 R2 2.53845 -0.00316 0.00629 -0.01494 -0.01011 2.52833 R3 2.05904 -0.00095 0.00439 -0.00959 -0.00520 2.05384 R4 2.53845 -0.00316 0.00630 -0.01495 -0.01012 2.52833 R5 2.05904 -0.00095 0.00439 -0.00959 -0.00520 2.05384 R6 2.05845 0.00006 0.00208 -0.00197 0.00012 2.05857 R7 2.90381 -0.01038 -0.05934 -0.00852 -0.06668 2.83712 R8 2.05845 0.00006 0.00208 -0.00197 0.00011 2.05857 R9 2.90379 -0.01037 -0.05930 -0.00854 -0.06666 2.83713 R10 2.08305 -0.00117 0.00594 -0.01264 -0.00671 2.07634 R11 2.06952 0.00121 -0.00547 0.01233 0.00686 2.07638 R12 2.93751 0.00166 -0.00796 0.01882 0.01385 2.95136 R13 2.08304 -0.00117 0.00593 -0.01264 -0.00670 2.07634 R14 2.06952 0.00121 -0.00547 0.01233 0.00686 2.07638 A1 2.10993 -0.00047 -0.00654 0.02441 0.00773 2.11766 A2 2.06159 0.00090 -0.00369 0.00327 0.00445 2.06605 A3 2.11157 -0.00043 0.01016 -0.02770 -0.01243 2.09914 A4 2.10993 -0.00047 -0.00654 0.02441 0.00773 2.11766 A5 2.06159 0.00090 -0.00369 0.00327 0.00446 2.06605 A6 2.11157 -0.00043 0.01016 -0.02770 -0.01243 2.09914 A7 2.09755 -0.00072 -0.00195 0.01008 0.00096 2.09851 A8 2.12582 0.00147 0.04716 -0.01474 0.01769 2.14351 A9 2.01446 0.00072 0.00152 0.02583 0.02078 2.03524 A10 2.09754 -0.00072 -0.00195 0.01009 0.00096 2.09850 A11 2.12583 0.00147 0.04715 -0.01475 0.01767 2.14351 A12 2.01445 0.00072 0.00154 0.02582 0.02079 2.03524 A13 1.85308 0.00325 0.09879 -0.03685 0.06096 1.91404 A14 1.92927 -0.00452 -0.10281 0.02768 -0.07274 1.85654 A15 2.00703 0.00048 0.00864 0.00488 0.00833 2.01536 A16 1.83558 -0.00023 0.00876 -0.01503 -0.00217 1.83341 A17 1.90142 -0.00012 -0.01312 0.02982 0.01335 1.91477 A18 1.92780 0.00123 0.00912 -0.01297 -0.00748 1.92032 A19 2.00703 0.00048 0.00865 0.00488 0.00834 2.01536 A20 1.85309 0.00325 0.09877 -0.03683 0.06096 1.91405 A21 1.92926 -0.00452 -0.10281 0.02769 -0.07273 1.85653 A22 1.90144 -0.00012 -0.01313 0.02981 0.01333 1.91477 A23 1.92779 0.00123 0.00913 -0.01297 -0.00748 1.92031 A24 1.83559 -0.00023 0.00877 -0.01504 -0.00218 1.83341 D1 0.34134 -0.00626 -0.15375 -0.13765 -0.28547 0.05587 D2 -2.78577 -0.00582 -0.14149 -0.13517 -0.27215 -3.05793 D3 -2.78571 -0.00582 -0.14150 -0.13520 -0.27219 -3.05790 D4 0.37037 -0.00539 -0.12925 -0.13272 -0.25888 0.11149 D5 -3.13221 0.00025 0.00789 0.01395 0.02328 -3.10893 D6 -0.32424 0.00562 0.13877 0.09436 0.23609 -0.08815 D7 -0.00558 -0.00018 -0.00471 0.01170 0.00990 0.00432 D8 2.80239 0.00518 0.12618 0.09211 0.22272 3.02510 D9 -3.13229 0.00025 0.00790 0.01398 0.02332 -3.10897 D10 -0.32433 0.00562 0.13878 0.09441 0.23614 -0.08819 D11 -0.00559 -0.00018 -0.00471 0.01170 0.00990 0.00431 D12 2.80237 0.00518 0.12617 0.09213 0.22272 3.02509 D13 0.28979 -0.00534 -0.14022 -0.00521 -0.14746 0.14234 D14 2.39365 -0.00288 -0.08753 0.00915 -0.07773 2.31592 D15 -1.90760 -0.00358 -0.06458 -0.01488 -0.08571 -1.99331 D16 3.11259 -0.00048 -0.01689 0.06927 0.05462 -3.11598 D17 -1.06674 0.00198 0.03579 0.08363 0.12435 -0.94240 D18 0.91520 0.00128 0.05875 0.05959 0.11637 1.03156 D19 2.39354 -0.00288 -0.08752 0.00920 -0.07767 2.31587 D20 -1.90772 -0.00358 -0.06455 -0.01483 -0.08564 -1.99336 D21 0.28971 -0.00534 -0.14021 -0.00516 -0.14741 0.14230 D22 -1.06685 0.00198 0.03581 0.08367 0.12441 -0.94245 D23 0.91508 0.00128 0.05877 0.05963 0.11644 1.03151 D24 3.11250 -0.00048 -0.01689 0.06931 0.05466 -3.11602 D25 -0.25108 0.00482 0.13910 -0.04430 0.09179 -0.15928 D26 -2.32819 0.00043 0.01874 -0.02186 -0.00430 -2.33249 D27 1.94707 0.00010 0.01055 -0.01366 -0.00510 1.94197 D28 -2.32816 0.00043 0.01871 -0.02185 -0.00431 -2.33248 D29 1.87791 -0.00396 -0.10165 0.00059 -0.10041 1.77750 D30 -0.13002 -0.00429 -0.10983 0.00879 -0.10121 -0.23122 D31 1.94711 0.00010 0.01054 -0.01367 -0.00513 1.94198 D32 -0.13000 -0.00429 -0.10983 0.00877 -0.10122 -0.23123 D33 -2.13793 -0.00463 -0.11801 0.01697 -0.10202 -2.23995 Item Value Threshold Converged? Maximum Force 0.010376 0.000450 NO RMS Force 0.003319 0.000300 NO Maximum Displacement 0.382950 0.001800 NO RMS Displacement 0.076046 0.001200 NO Predicted change in Energy=-1.086635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280031 0.732093 0.060221 2 6 0 1.280061 -0.732025 -0.060456 3 6 0 0.137708 -1.422823 -0.149324 4 6 0 0.137659 1.422835 0.149284 5 1 0 2.234792 1.251276 0.049458 6 1 0 2.234852 -1.251158 -0.049883 7 1 0 0.157470 -2.510432 -0.207602 8 1 0 0.157378 2.510446 0.207522 9 6 0 -1.213449 0.780533 0.022845 10 1 0 -1.865431 1.127517 0.836344 11 1 0 -1.663357 1.183676 -0.894955 12 6 0 -1.213407 -0.780597 -0.022607 13 1 0 -1.865548 -1.127626 -0.835959 14 1 0 -1.663090 -1.183758 0.895295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469083 0.000000 3 C 2.447953 1.337935 0.000000 4 C 1.337935 2.447957 2.861282 0.000000 5 H 1.086847 2.203878 3.404128 2.106505 0.000000 6 H 2.203880 1.086847 2.106506 3.404133 2.504405 7 H 3.441778 2.108220 1.089348 3.949474 4.304857 8 H 2.108219 3.441780 3.949472 1.089348 2.434367 9 C 2.494231 2.917595 2.590375 1.501344 3.480327 10 H 3.263842 3.762482 3.389446 2.138138 4.176882 11 H 3.127271 3.609710 3.254787 2.095541 4.011490 12 C 2.917589 2.494228 1.501340 2.590373 4.002971 13 H 3.762494 3.263856 2.138140 3.389453 4.822440 14 H 3.609681 3.127245 2.095532 3.254774 4.673149 6 7 8 9 10 6 H 0.000000 7 H 2.434370 0.000000 8 H 4.304860 5.038010 0.000000 9 C 4.002978 3.572530 2.214921 0.000000 10 H 4.822428 4.291459 2.529757 1.098753 0.000000 11 H 4.673177 4.175439 2.508157 1.098771 1.743957 12 C 3.480324 2.214917 3.572530 1.561791 2.191764 13 H 4.176895 2.529741 4.291462 2.191767 2.807537 14 H 4.011465 2.508163 4.175438 2.195856 2.320864 11 12 13 14 11 H 0.000000 12 C 2.195863 0.000000 13 H 2.320878 1.098753 0.000000 14 H 2.968121 1.098771 1.743955 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.275911 0.734650 0.005122 2 6 0 1.276059 -0.734397 -0.005112 3 6 0 0.133765 -1.430014 -0.041893 4 6 0 0.133480 1.430042 0.041879 5 1 0 2.230636 1.251630 -0.044558 6 1 0 2.230886 -1.251189 0.044563 7 1 0 0.153612 -2.518923 -0.018216 8 1 0 0.153114 2.518955 0.018166 9 6 0 -1.217569 0.779942 -0.036034 10 1 0 -1.869661 1.187066 0.749004 11 1 0 -1.667411 1.112890 -0.981596 12 6 0 -1.217409 -0.780184 0.036038 13 1 0 -1.869441 -1.187446 -0.748978 14 1 0 -1.667158 -1.113215 0.981615 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0092583 5.0003894 2.5829754 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.5653043813 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.07D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000001 -0.000028 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415192259 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0100 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 0.002120761 -0.002104296 0.000757666 2 6 0.002120371 0.002105184 -0.000758493 3 6 0.003017231 -0.002838410 0.003170562 4 6 0.003015785 0.002837077 -0.003171963 5 1 0.000734823 -0.000182572 0.002485460 6 1 0.000734372 0.000182768 -0.002485588 7 1 -0.000023499 0.000351567 -0.001041888 8 1 -0.000023443 -0.000351567 0.001042694 9 6 -0.003313829 -0.002692781 0.000782123 10 1 -0.000438409 0.000057187 -0.000590811 11 1 -0.002094845 -0.000629992 -0.000800140 12 6 -0.003316323 0.002693219 -0.000780741 13 1 -0.000437888 -0.000057010 0.000590614 14 1 -0.002095105 0.000629625 0.000800505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003316323 RMS 0.001819140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005943025 RMS 0.001351904 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.09D-02 DEPred=-1.09D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-01 DXNew= 8.4853D-01 2.5500D+00 Trust test= 1.00D+00 RLast= 8.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00898 0.01156 0.01361 0.01838 Eigenvalues --- 0.02053 0.02339 0.03386 0.03871 0.05220 Eigenvalues --- 0.05596 0.09787 0.09824 0.09936 0.12474 Eigenvalues --- 0.15895 0.15904 0.15996 0.16117 0.21500 Eigenvalues --- 0.21801 0.21999 0.25083 0.25355 0.26867 Eigenvalues --- 0.33840 0.33840 0.33850 0.33998 0.35047 Eigenvalues --- 0.35049 0.35180 0.35266 0.35315 0.54569 Eigenvalues --- 0.56939 RFO step: Lambda=-1.79894369D-03 EMin= 2.60120254D-03 Quartic linear search produced a step of 0.11280. Iteration 1 RMS(Cart)= 0.04824274 RMS(Int)= 0.00139407 Iteration 2 RMS(Cart)= 0.00154557 RMS(Int)= 0.00064832 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00064832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77616 -0.00132 0.00019 -0.00334 -0.00361 2.77255 R2 2.52833 0.00275 -0.00114 0.00553 0.00414 2.53247 R3 2.05384 0.00053 -0.00059 0.00164 0.00105 2.05489 R4 2.52833 0.00275 -0.00114 0.00553 0.00414 2.53247 R5 2.05384 0.00053 -0.00059 0.00164 0.00105 2.05489 R6 2.05857 -0.00030 0.00001 -0.00103 -0.00102 2.05755 R7 2.83712 0.00594 -0.00752 0.03032 0.02299 2.86011 R8 2.05857 -0.00030 0.00001 -0.00103 -0.00102 2.05755 R9 2.83713 0.00594 -0.00752 0.03031 0.02298 2.86011 R10 2.07634 -0.00016 -0.00076 -0.00055 -0.00131 2.07503 R11 2.07638 0.00130 0.00077 0.00419 0.00497 2.08134 R12 2.95136 -0.00165 0.00156 -0.00810 -0.00603 2.94532 R13 2.07634 -0.00016 -0.00076 -0.00055 -0.00131 2.07503 R14 2.07638 0.00130 0.00077 0.00419 0.00497 2.08134 A1 2.11766 -0.00031 0.00087 0.00003 -0.00079 2.11687 A2 2.06605 -0.00013 0.00050 -0.00192 -0.00059 2.06546 A3 2.09914 0.00044 -0.00140 0.00208 0.00152 2.10066 A4 2.11766 -0.00031 0.00087 0.00004 -0.00079 2.11687 A5 2.06605 -0.00014 0.00050 -0.00192 -0.00059 2.06546 A6 2.09914 0.00044 -0.00140 0.00208 0.00152 2.10066 A7 2.09851 -0.00055 0.00011 0.00150 0.00050 2.09900 A8 2.14351 0.00101 0.00200 0.00375 0.00311 2.14662 A9 2.03524 -0.00037 0.00234 0.00045 0.00171 2.03695 A10 2.09850 -0.00056 0.00011 0.00150 0.00050 2.09900 A11 2.14351 0.00101 0.00199 0.00375 0.00311 2.14662 A12 2.03524 -0.00037 0.00235 0.00045 0.00170 2.03695 A13 1.91404 0.00043 0.00688 -0.00922 -0.00232 1.91173 A14 1.85654 0.00146 -0.00820 0.03261 0.02443 1.88097 A15 2.01536 -0.00069 0.00094 -0.00647 -0.00592 2.00944 A16 1.83341 -0.00043 -0.00025 -0.00701 -0.00718 1.82623 A17 1.91477 -0.00009 0.00151 -0.00514 -0.00387 1.91089 A18 1.92032 -0.00063 -0.00084 -0.00396 -0.00481 1.91551 A19 2.01536 -0.00069 0.00094 -0.00647 -0.00592 2.00944 A20 1.91405 0.00043 0.00688 -0.00922 -0.00232 1.91173 A21 1.85653 0.00146 -0.00820 0.03261 0.02444 1.88097 A22 1.91477 -0.00009 0.00150 -0.00514 -0.00388 1.91089 A23 1.92031 -0.00063 -0.00084 -0.00396 -0.00480 1.91551 A24 1.83341 -0.00043 -0.00025 -0.00701 -0.00718 1.82623 D1 0.05587 -0.00180 -0.03220 -0.08037 -0.11219 -0.05632 D2 -3.05793 -0.00170 -0.03070 -0.08840 -0.11877 3.10649 D3 -3.05790 -0.00170 -0.03070 -0.08842 -0.11879 3.10650 D4 0.11149 -0.00160 -0.02920 -0.09645 -0.12537 -0.01388 D5 -3.10893 0.00032 0.00263 -0.01879 -0.01590 -3.12483 D6 -0.08815 0.00114 0.02663 0.03908 0.06591 -0.02224 D7 0.00432 0.00021 0.00112 -0.01065 -0.00920 -0.00488 D8 3.02510 0.00103 0.02512 0.04722 0.07261 3.09771 D9 -3.10897 0.00032 0.00263 -0.01876 -0.01587 -3.12484 D10 -0.08819 0.00114 0.02664 0.03910 0.06594 -0.02225 D11 0.00431 0.00021 0.00112 -0.01064 -0.00920 -0.00489 D12 3.02509 0.00103 0.02512 0.04722 0.07261 3.09770 D13 0.14234 0.00012 -0.01663 0.03581 0.01917 0.16151 D14 2.31592 -0.00017 -0.00877 0.01637 0.00764 2.32356 D15 -1.99331 0.00029 -0.00967 0.02063 0.01081 -1.98250 D16 -3.11598 0.00089 0.00616 0.09177 0.09818 -3.01779 D17 -0.94240 0.00060 0.01403 0.07233 0.08665 -0.85574 D18 1.03156 0.00106 0.01313 0.07660 0.08982 1.12139 D19 2.31587 -0.00017 -0.00876 0.01640 0.00768 2.32354 D20 -1.99336 0.00029 -0.00966 0.02066 0.01084 -1.98251 D21 0.14230 0.00012 -0.01663 0.03583 0.01919 0.16150 D22 -0.94245 0.00060 0.01403 0.07237 0.08670 -0.85575 D23 1.03151 0.00106 0.01313 0.07663 0.08986 1.12137 D24 -3.11602 0.00089 0.00617 0.09180 0.09821 -3.01780 D25 -0.15928 -0.00050 0.01035 -0.06960 -0.05915 -0.21843 D26 -2.33249 -0.00048 -0.00049 -0.04803 -0.04843 -2.38092 D27 1.94197 0.00045 -0.00058 -0.03441 -0.03495 1.90702 D28 -2.33248 -0.00048 -0.00049 -0.04804 -0.04844 -2.38092 D29 1.77750 -0.00045 -0.01133 -0.02647 -0.03773 1.73977 D30 -0.23122 0.00047 -0.01142 -0.01285 -0.02425 -0.25547 D31 1.94198 0.00045 -0.00058 -0.03441 -0.03496 1.90702 D32 -0.23123 0.00047 -0.01142 -0.01284 -0.02425 -0.25547 D33 -2.23995 0.00140 -0.01151 0.00078 -0.01077 -2.25071 Item Value Threshold Converged? Maximum Force 0.005943 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.191537 0.001800 NO RMS Displacement 0.048182 0.001200 NO Predicted change in Energy=-1.127915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287880 0.728706 0.084643 2 6 0 1.287905 -0.728637 -0.084896 3 6 0 0.143142 -1.423705 -0.133183 4 6 0 0.143089 1.423713 0.133149 5 1 0 2.244905 1.240734 0.150800 6 1 0 2.244945 -1.240611 -0.151240 7 1 0 0.162981 -2.506692 -0.243870 8 1 0 0.162892 2.506702 0.243823 9 6 0 -1.218961 0.779216 -0.008743 10 1 0 -1.886482 1.154463 0.778239 11 1 0 -1.665694 1.140736 -0.948326 12 6 0 -1.218916 -0.779281 0.008985 13 1 0 -1.886579 -1.154566 -0.777858 14 1 0 -1.665437 -1.140823 0.948660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467171 0.000000 3 C 2.447601 1.340125 0.000000 4 C 1.340125 2.447602 2.859847 0.000000 5 H 1.087403 2.202231 3.405480 2.109840 0.000000 6 H 2.202232 1.087403 2.109840 3.405481 2.499661 7 H 3.441093 2.110025 1.088809 3.948496 4.305040 8 H 2.110025 3.441093 3.948496 1.088809 2.438464 9 C 2.509089 2.926397 2.593005 1.513503 3.498117 10 H 3.277029 3.790488 3.405439 2.146578 4.179651 11 H 3.156009 3.600529 3.242330 2.126349 4.063356 12 C 2.926394 2.509090 1.513505 2.593002 4.012310 13 H 3.790490 3.277036 2.146581 3.405439 4.865083 14 H 3.600521 3.156004 2.126350 3.242325 4.647491 6 7 8 9 10 6 H 0.000000 7 H 2.438465 0.000000 8 H 4.305040 5.037059 0.000000 9 C 4.012313 3.572428 2.226548 0.000000 10 H 4.865080 4.318456 2.512785 1.098060 0.000000 11 H 4.647500 4.140537 2.575036 1.101400 1.740678 12 C 3.498118 2.226550 3.572426 1.558599 2.185581 13 H 4.179659 2.512785 4.318455 2.185581 2.784431 14 H 4.063351 2.575042 4.140534 2.191464 2.312194 11 12 13 14 11 H 0.000000 12 C 2.191466 0.000000 13 H 2.312198 1.098060 0.000000 14 H 2.967165 1.101400 1.740678 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282043 0.732999 0.030256 2 6 0 1.282089 -0.732924 -0.030253 3 6 0 0.137333 -1.429670 -0.026744 4 6 0 0.137246 1.429677 0.026740 5 1 0 2.239060 1.248543 0.058183 6 1 0 2.239137 -1.248408 -0.058179 7 1 0 0.157186 -2.517892 -0.056449 8 1 0 0.157035 2.517901 0.056435 9 6 0 -1.224789 0.776387 -0.066886 10 1 0 -1.892390 1.209208 0.689890 11 1 0 -1.671428 1.066907 -1.030833 12 6 0 -1.224742 -0.776460 0.066888 13 1 0 -1.892324 -1.209322 -0.689882 14 1 0 -1.671356 -1.067004 1.030839 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0116690 4.9498313 2.5729638 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0895479118 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.07D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002020 0.000001 0.000035 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.416358545 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0102 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 -0.000446526 -0.000287028 -0.000838479 2 6 -0.000446775 0.000287388 0.000838612 3 6 -0.001432943 -0.000091895 -0.001062243 4 6 -0.001431881 0.000091838 0.001062658 5 1 0.000047244 0.000014571 0.000737523 6 1 0.000047219 -0.000014624 -0.000737693 7 1 -0.000124670 0.000107978 -0.000022346 8 1 -0.000124602 -0.000107868 0.000022574 9 6 0.001029210 -0.000216960 -0.001929083 10 1 0.000411644 0.000516039 0.000020118 11 1 0.000515168 -0.000048738 0.000023028 12 6 0.001029585 0.000216577 0.001928966 13 1 0.000411934 -0.000515968 -0.000020291 14 1 0.000515391 0.000048691 -0.000023344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929083 RMS 0.000699688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001793040 RMS 0.000429179 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.17D-03 DEPred=-1.13D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.4270D+00 1.1384D+00 Trust test= 1.03D+00 RLast= 3.79D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00897 0.01203 0.01341 0.01714 Eigenvalues --- 0.02065 0.02340 0.03403 0.03936 0.05240 Eigenvalues --- 0.05656 0.09713 0.09724 0.10128 0.12450 Eigenvalues --- 0.15980 0.15989 0.15998 0.16135 0.21477 Eigenvalues --- 0.21782 0.22000 0.25336 0.26421 0.29201 Eigenvalues --- 0.33840 0.33840 0.33918 0.34105 0.35043 Eigenvalues --- 0.35047 0.35180 0.35266 0.35312 0.54532 Eigenvalues --- 0.57299 RFO step: Lambda=-6.28500740D-04 EMin= 2.16339217D-03 Quartic linear search produced a step of 0.20633. Iteration 1 RMS(Cart)= 0.05931711 RMS(Int)= 0.00159191 Iteration 2 RMS(Cart)= 0.00206711 RMS(Int)= 0.00052366 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00052366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77255 -0.00001 -0.00075 0.00038 -0.00007 2.77248 R2 2.53247 -0.00021 0.00085 0.00015 0.00116 2.53363 R3 2.05489 0.00009 0.00022 0.00049 0.00070 2.05560 R4 2.53247 -0.00021 0.00085 0.00015 0.00116 2.53363 R5 2.05489 0.00009 0.00022 0.00049 0.00070 2.05560 R6 2.05755 -0.00011 -0.00021 -0.00037 -0.00058 2.05697 R7 2.86011 -0.00179 0.00474 -0.00840 -0.00378 2.85633 R8 2.05755 -0.00011 -0.00021 -0.00037 -0.00058 2.05697 R9 2.86011 -0.00179 0.00474 -0.00839 -0.00377 2.85633 R10 2.07503 -0.00006 -0.00027 -0.00014 -0.00041 2.07463 R11 2.08134 -0.00024 0.00102 -0.00067 0.00036 2.08170 R12 2.94532 0.00001 -0.00124 -0.00143 -0.00298 2.94234 R13 2.07503 -0.00006 -0.00027 -0.00014 -0.00041 2.07462 R14 2.08134 -0.00024 0.00102 -0.00067 0.00036 2.08170 A1 2.11687 0.00012 -0.00016 -0.00118 -0.00227 2.11460 A2 2.06546 0.00000 -0.00012 0.00082 0.00115 2.06660 A3 2.10066 -0.00012 0.00031 0.00046 0.00122 2.10189 A4 2.11687 0.00012 -0.00016 -0.00118 -0.00226 2.11461 A5 2.06546 0.00000 -0.00012 0.00082 0.00114 2.06660 A6 2.10066 -0.00012 0.00031 0.00046 0.00122 2.10189 A7 2.09900 0.00037 0.00010 0.00331 0.00387 2.10287 A8 2.14662 -0.00052 0.00064 -0.00492 -0.00583 2.14079 A9 2.03695 0.00014 0.00035 0.00150 0.00231 2.03926 A10 2.09900 0.00037 0.00010 0.00331 0.00387 2.10287 A11 2.14662 -0.00052 0.00064 -0.00493 -0.00583 2.14079 A12 2.03695 0.00014 0.00035 0.00151 0.00231 2.03926 A13 1.91173 -0.00080 -0.00048 -0.00851 -0.00842 1.90330 A14 1.88097 -0.00004 0.00504 0.00315 0.00884 1.88981 A15 2.00944 0.00032 -0.00122 -0.00470 -0.00789 2.00155 A16 1.82623 0.00012 -0.00148 0.00342 0.00170 1.82793 A17 1.91089 0.00022 -0.00080 0.00079 0.00055 1.91144 A18 1.91551 0.00015 -0.00099 0.00668 0.00614 1.92166 A19 2.00944 0.00032 -0.00122 -0.00470 -0.00789 2.00155 A20 1.91173 -0.00080 -0.00048 -0.00851 -0.00843 1.90330 A21 1.88097 -0.00004 0.00504 0.00315 0.00884 1.88981 A22 1.91089 0.00022 -0.00080 0.00079 0.00054 1.91144 A23 1.91551 0.00015 -0.00099 0.00668 0.00615 1.92166 A24 1.82623 0.00012 -0.00148 0.00343 0.00171 1.82793 D1 -0.05632 -0.00034 -0.02315 -0.04825 -0.07126 -0.12758 D2 3.10649 -0.00042 -0.02451 -0.05351 -0.07795 3.02854 D3 3.10650 -0.00042 -0.02451 -0.05351 -0.07796 3.02854 D4 -0.01388 -0.00050 -0.02587 -0.05877 -0.08465 -0.09853 D5 -3.12483 0.00019 -0.00328 0.00593 0.00256 -3.12228 D6 -0.02224 0.00003 0.01360 0.00261 0.01620 -0.00604 D7 -0.00488 0.00027 -0.00190 0.01131 0.00938 0.00450 D8 3.09771 0.00011 0.01498 0.00799 0.02303 3.12074 D9 -3.12484 0.00019 -0.00327 0.00594 0.00257 -3.12227 D10 -0.02225 0.00003 0.01360 0.00262 0.01622 -0.00603 D11 -0.00489 0.00027 -0.00190 0.01131 0.00939 0.00450 D12 3.09770 0.00011 0.01498 0.00799 0.02304 3.12074 D13 0.16151 0.00049 0.00396 0.07863 0.08237 0.24388 D14 2.32356 0.00039 0.00158 0.06936 0.07070 2.39426 D15 -1.98250 0.00010 0.00223 0.07076 0.07305 -1.90945 D16 -3.01779 0.00034 0.02026 0.07547 0.09560 -2.92220 D17 -0.85574 0.00024 0.01788 0.06619 0.08392 -0.77182 D18 1.12139 -0.00004 0.01853 0.06759 0.08628 1.20766 D19 2.32354 0.00039 0.00158 0.06937 0.07072 2.39426 D20 -1.98251 0.00010 0.00224 0.07077 0.07307 -1.90944 D21 0.16150 0.00049 0.00396 0.07864 0.08239 0.24388 D22 -0.85575 0.00024 0.01789 0.06621 0.08394 -0.77181 D23 1.12137 -0.00004 0.01854 0.06760 0.08629 1.20767 D24 -3.01780 0.00034 0.02026 0.07547 0.09561 -2.92219 D25 -0.21843 -0.00085 -0.01220 -0.11367 -0.12580 -0.34423 D26 -2.38092 -0.00020 -0.00999 -0.09949 -0.10931 -2.49024 D27 1.90702 -0.00055 -0.00721 -0.10771 -0.11507 1.79195 D28 -2.38092 -0.00020 -0.01000 -0.09950 -0.10932 -2.49024 D29 1.73977 0.00044 -0.00778 -0.08532 -0.09283 1.64694 D30 -0.25547 0.00009 -0.00500 -0.09354 -0.09859 -0.35406 D31 1.90702 -0.00055 -0.00721 -0.10771 -0.11508 1.79195 D32 -0.25547 0.00009 -0.00500 -0.09354 -0.09859 -0.35406 D33 -2.25071 -0.00026 -0.00222 -0.10175 -0.10435 -2.35506 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.172092 0.001800 NO RMS Displacement 0.059489 0.001200 NO Predicted change in Energy=-3.789146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283208 0.724821 0.113029 2 6 0 1.283225 -0.724749 -0.113288 3 6 0 0.138246 -1.421457 -0.147916 4 6 0 0.138198 1.421466 0.147890 5 1 0 2.238838 1.228885 0.239315 6 1 0 2.238856 -1.228760 -0.239764 7 1 0 0.152069 -2.499374 -0.298722 8 1 0 0.151992 2.499382 0.298697 9 6 0 -1.214944 0.776997 -0.047857 10 1 0 -1.918191 1.189839 0.687172 11 1 0 -1.611468 1.096004 -1.024842 12 6 0 -1.214892 -0.777063 0.048099 13 1 0 -1.918261 -1.189942 -0.686792 14 1 0 -1.611206 -1.096093 1.025162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467132 0.000000 3 C 2.446537 1.340738 0.000000 4 C 1.340737 2.446536 2.858271 0.000000 5 H 1.087775 2.203227 3.403931 2.111429 0.000000 6 H 2.203227 1.087775 2.111429 3.403930 2.503904 7 H 3.441577 2.112627 1.088502 3.946218 4.306274 8 H 2.112626 3.441576 3.946218 1.088502 2.443893 9 C 2.503871 2.915540 2.583474 1.511506 3.495036 10 H 3.285550 3.815160 3.427123 2.138507 4.181266 11 H 3.132359 3.539113 3.188747 2.131327 4.054701 12 C 2.915541 2.503871 1.511506 2.583474 3.998580 13 H 3.815160 3.285548 2.138506 3.427123 4.897945 14 H 3.539118 3.132363 2.131328 3.188749 4.565733 6 7 8 9 10 6 H 0.000000 7 H 2.443894 0.000000 8 H 4.306273 5.034329 0.000000 9 C 3.998578 3.558969 2.226033 0.000000 10 H 4.897946 4.343760 2.480217 1.097844 0.000000 11 H 4.565728 4.069896 2.613621 1.101589 1.741803 12 C 3.495036 2.226033 3.558970 1.557019 2.184433 13 H 4.181264 2.480217 4.343760 2.184432 2.747933 14 H 4.054704 2.613619 4.069897 2.194734 2.331086 11 12 13 14 11 H 0.000000 12 C 2.194733 0.000000 13 H 2.331084 1.097844 0.000000 14 H 3.001301 1.101589 1.741803 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.278663 0.731597 0.053433 2 6 0 1.278639 -0.731637 -0.053434 3 6 0 0.133633 -1.428801 -0.031017 4 6 0 0.133680 1.428797 0.031019 5 1 0 2.234302 1.244274 0.138120 6 1 0 2.234261 -1.244345 -0.138120 7 1 0 0.147425 -2.515446 -0.093056 8 1 0 0.147506 2.515441 0.093063 9 6 0 -1.219471 0.770512 -0.111440 10 1 0 -1.922773 1.242176 0.587246 11 1 0 -1.615884 1.008467 -1.111305 12 6 0 -1.219496 -0.770473 0.111439 13 1 0 -1.922810 -1.242114 -0.587250 14 1 0 -1.615920 -1.008417 1.111303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0159732 4.9671484 2.5885250 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.3288587382 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.12D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002753 0.000000 0.000023 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.416990798 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0102 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 -0.000336087 0.000164807 -0.000856608 2 6 -0.000335837 -0.000165098 0.000856766 3 6 -0.000457049 0.000015573 -0.001968055 4 6 -0.000456957 -0.000015258 0.001968183 5 1 -0.000117677 -0.000027101 -0.000179293 6 1 -0.000117644 0.000026996 0.000179286 7 1 0.000274018 -0.000039135 0.000049960 8 1 0.000273946 0.000039129 -0.000050102 9 6 0.000187634 -0.000762747 -0.000786945 10 1 -0.000340976 -0.000165292 -0.000335931 11 1 0.000789856 -0.000383189 -0.000425651 12 6 0.000187915 0.000762767 0.000786889 13 1 -0.000341059 0.000165262 0.000336034 14 1 0.000789917 0.000383288 0.000425466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968183 RMS 0.000598692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001109007 RMS 0.000302457 Search for a local minimum. Step number 5 out of a maximum of 81 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 4 5 DE= -6.32D-04 DEPred=-3.79D-04 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 1.9146D+00 1.3862D+00 Trust test= 1.67D+00 RLast= 4.62D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00015 0.00899 0.01344 0.01552 0.02034 Eigenvalues --- 0.02342 0.02818 0.03443 0.04184 0.05240 Eigenvalues --- 0.05668 0.09659 0.09892 0.11372 0.12387 Eigenvalues --- 0.15995 0.15999 0.16077 0.16467 0.21468 Eigenvalues --- 0.21591 0.21997 0.25303 0.26152 0.33068 Eigenvalues --- 0.33840 0.33840 0.33946 0.34790 0.35047 Eigenvalues --- 0.35133 0.35180 0.35263 0.36565 0.54466 Eigenvalues --- 0.57269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.55273275D-04. DidBck=F Rises=F RFO-DIIS coefs: 5.88014 -4.88014 Iteration 1 RMS(Cart)= 0.15672318 RMS(Int)= 0.96443726 Iteration 2 RMS(Cart)= 0.14632268 RMS(Int)= 0.84747528 Iteration 3 RMS(Cart)= 0.14518550 RMS(Int)= 0.73425321 Iteration 4 RMS(Cart)= 0.14493796 RMS(Int)= 0.62708800 Iteration 5 RMS(Cart)= 0.13839780 RMS(Int)= 0.52946706 Iteration 6 RMS(Cart)= 0.12370398 RMS(Int)= 0.44474079 Iteration 7 RMS(Cart)= 0.11159613 RMS(Int)= 0.37442721 Iteration 8 RMS(Cart)= 0.09941064 RMS(Int)= 0.31984369 Iteration 9 RMS(Cart)= 0.08017301 RMS(Int)= 0.28188136 Iteration 10 RMS(Cart)= 0.05990364 RMS(Int)= 0.25951210 Iteration 11 RMS(Cart)= 0.03930867 RMS(Int)= 0.24918250 Iteration 12 RMS(Cart)= 0.02538187 RMS(Int)= 0.24576545 Iteration 13 RMS(Cart)= 0.01933794 RMS(Int)= 0.24558296 Iteration 14 RMS(Cart)= 0.01388627 RMS(Int)= 0.24621965 Iteration 15 RMS(Cart)= 0.01184452 RMS(Int)= 0.24708746 Iteration 16 RMS(Cart)= 0.01094374 RMS(Int)= 0.24806778 Iteration 17 RMS(Cart)= 0.01021357 RMS(Int)= 0.24912350 Iteration 18 RMS(Cart)= 0.00950189 RMS(Int)= 0.25022782 Iteration 19 RMS(Cart)= 0.00875459 RMS(Int)= 0.25133088 Iteration 20 RMS(Cart)= 0.00796206 RMS(Int)= 0.25242224 Iteration 21 RMS(Cart)= 0.00723945 RMS(Int)= 0.25349196 Iteration 22 RMS(Cart)= 0.00657543 RMS(Int)= 0.25452216 Iteration 23 RMS(Cart)= 0.00590056 RMS(Int)= 0.25541828 Iteration 24 RMS(Cart)= 0.00440675 RMS(Int)= 0.25610492 Iteration 25 RMS(Cart)= 0.00288738 RMS(Int)= 0.25659075 Iteration 26 RMS(Cart)= 0.00198679 RMS(Int)= 0.25693217 Iteration 27 RMS(Cart)= 0.00137688 RMS(Int)= 0.25717029 Iteration 28 RMS(Cart)= 0.00095792 RMS(Int)= 0.25733574 Iteration 29 RMS(Cart)= 0.00066862 RMS(Int)= 0.25745048 Iteration 30 RMS(Cart)= 0.00046832 RMS(Int)= 0.25753003 Iteration 31 RMS(Cart)= 0.00032944 RMS(Int)= 0.25758521 Iteration 32 RMS(Cart)= 0.00023321 RMS(Int)= 0.25762353 Iteration 33 RMS(Cart)= 0.00016704 RMS(Int)= 0.25765017 Iteration 34 RMS(Cart)= 0.00012263 RMS(Int)= 0.25766874 Iteration 35 RMS(Cart)= 0.00009479 RMS(Int)= 0.25768170 Iteration 36 RMS(Cart)= 0.00008024 RMS(Int)= 0.25769077 Iteration 37 RMS(Cart)= 0.00007623 RMS(Int)= 0.25769713 Iteration 38 RMS(Cart)= 0.00007986 RMS(Int)= 0.25770162 Iteration 39 RMS(Cart)= 0.00008862 RMS(Int)= 0.25770480 Iteration 40 RMS(Cart)= 0.00010103 RMS(Int)= 0.25770706 Iteration 41 RMS(Cart)= 0.00011647 RMS(Int)= 0.25770870 Iteration 42 RMS(Cart)= 0.00013486 RMS(Int)= 0.25770990 Iteration 43 RMS(Cart)= 0.00015642 RMS(Int)= 0.25771082 Iteration 44 RMS(Cart)= 0.00018155 RMS(Int)= 0.25771156 Iteration 45 RMS(Cart)= 0.00021077 RMS(Int)= 0.25771220 Iteration 46 RMS(Cart)= 0.00024471 RMS(Int)= 0.25771281 Iteration 47 RMS(Cart)= 0.00028413 RMS(Int)= 0.25771345 Iteration 48 RMS(Cart)= 0.00032991 RMS(Int)= 0.25771419 Iteration 49 RMS(Cart)= 0.00038306 RMS(Int)= 0.25771509 Iteration 50 RMS(Cart)= 0.00044477 RMS(Int)= 0.25771625 Iteration 51 RMS(Cart)= 0.00051643 RMS(Int)= 0.25771775 Iteration 52 RMS(Cart)= 0.00059962 RMS(Int)= 0.25771975 Iteration 53 RMS(Cart)= 0.00069621 RMS(Int)= 0.25772241 Iteration 54 RMS(Cart)= 0.00080835 RMS(Int)= 0.25772599 Iteration 55 RMS(Cart)= 0.00093853 RMS(Int)= 0.25773079 Iteration 56 RMS(Cart)= 0.00108966 RMS(Int)= 0.25773726 Iteration 57 RMS(Cart)= 0.00126508 RMS(Int)= 0.25774597 Iteration 58 RMS(Cart)= 0.00146869 RMS(Int)= 0.25775771 Iteration 59 RMS(Cart)= 0.00170497 RMS(Int)= 0.25777352 Iteration 60 RMS(Cart)= 0.00197912 RMS(Int)= 0.25779483 Iteration 61 RMS(Cart)= 0.00229712 RMS(Int)= 0.25782353 Iteration 62 RMS(Cart)= 0.00266586 RMS(Int)= 0.25786221 Iteration 63 RMS(Cart)= 0.00309322 RMS(Int)= 0.25791429 Iteration 64 RMS(Cart)= 0.00358823 RMS(Int)= 0.25798443 Iteration 65 RMS(Cart)= 0.00416109 RMS(Int)= 0.25807884 Iteration 66 RMS(Cart)= 0.00482327 RMS(Int)= 0.25820584 Iteration 67 RMS(Cart)= 0.00558753 RMS(Int)= 0.25837655 Iteration 68 RMS(Cart)= 0.00646773 RMS(Int)= 0.25860582 Iteration 69 RMS(Cart)= 0.00747862 RMS(Int)= 0.25891329 Iteration 70 RMS(Cart)= 0.00863520 RMS(Int)= 0.25932491 Iteration 71 RMS(Cart)= 0.00998140 RMS(Int)= 0.25986892 Iteration 72 RMS(Cart)= 0.01160689 RMS(Int)= 0.26057053 Iteration 73 RMS(Cart)= 0.01343250 RMS(Int)= 0.26148700 Iteration 74 RMS(Cart)= 0.01544855 RMS(Int)= 0.26269341 Iteration 75 RMS(Cart)= 0.01768553 RMS(Int)= 0.26427413 Iteration 76 RMS(Cart)= 0.02012552 RMS(Int)= 0.26632573 Iteration 77 RMS(Cart)= 0.02274840 RMS(Int)= 0.26896864 Iteration 78 RMS(Cart)= 0.02171455 RMS(Int)= 0.27211448 Iteration 79 RMS(Cart)= 0.02085056 RMS(Int)= 0.27563726 Iteration 80 RMS(Cart)= 0.01964728 RMS(Int)= 0.27940628 Iteration 81 RMS(Cart)= 0.01480547 RMS(Int)= 0.28278240 Iteration 82 RMS(Cart)= 0.01105728 RMS(Int)= 0.28560075 Iteration 83 RMS(Cart)= 0.00817312 RMS(Int)= 0.28790355 Iteration 84 RMS(Cart)= 0.00612937 RMS(Int)= 0.28972302 Iteration 85 RMS(Cart)= 0.00442015 RMS(Int)= 0.29110532 Iteration 86 RMS(Cart)= 0.00319693 RMS(Int)= 0.29215969 Iteration 87 RMS(Cart)= 0.00240517 RMS(Int)= 0.29297115 Iteration 88 RMS(Cart)= 0.00186915 RMS(Int)= 0.29360107 Iteration 89 RMS(Cart)= 0.00147861 RMS(Int)= 0.29409337 Iteration 90 RMS(Cart)= 0.00111374 RMS(Int)= 0.29445866 Iteration 91 RMS(Cart)= 0.00081881 RMS(Int)= 0.29472337 Iteration 92 RMS(Cart)= 0.00061285 RMS(Int)= 0.29491715 Iteration 93 RMS(Cart)= 0.00047031 RMS(Int)= 0.29505980 Iteration 94 RMS(Cart)= 0.00036790 RMS(Int)= 0.29516547 Iteration 95 RMS(Cart)= 0.00029331 RMS(Int)= 0.29524422 Iteration 96 RMS(Cart)= 0.00023813 RMS(Int)= 0.29530327 Iteration 97 RMS(Cart)= 0.00019661 RMS(Int)= 0.29534783 Iteration 98 RMS(Cart)= 0.00016472 RMS(Int)= 0.29538168 Iteration 99 RMS(Cart)= 0.00013968 RMS(Int)= 0.29540756 Iteration100 RMS(Cart)= 0.00011957 RMS(Int)= 0.29542750 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 3.76D+00 DCOld= 1.00D+10 DXMaxT= 1.39D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.15476121 RMS(Int)= 0.88301246 Iteration 2 RMS(Cart)= 0.14478684 RMS(Int)= 0.76643792 Iteration 3 RMS(Cart)= 0.14376810 RMS(Int)= 0.65367904 Iteration 4 RMS(Cart)= 0.14344498 RMS(Int)= 0.54713851 Iteration 5 RMS(Cart)= 0.13707082 RMS(Int)= 0.45049447 Iteration 6 RMS(Cart)= 0.12285219 RMS(Int)= 0.36762853 Iteration 7 RMS(Cart)= 0.10994181 RMS(Int)= 0.30103757 Iteration 8 RMS(Cart)= 0.09278217 RMS(Int)= 0.25344126 Iteration 9 RMS(Cart)= 0.07228191 RMS(Int)= 0.22580447 Iteration 10 RMS(Cart)= 0.04570400 RMS(Int)= 0.21446366 Iteration 11 RMS(Cart)= 0.02389480 RMS(Int)= 0.21129194 Iteration 12 RMS(Cart)= 0.01440275 RMS(Int)= 0.21120941 Iteration 13 RMS(Cart)= 0.01102237 RMS(Int)= 0.21178864 Iteration 14 RMS(Cart)= 0.00904750 RMS(Int)= 0.21251505 Iteration 15 RMS(Cart)= 0.00699973 RMS(Int)= 0.21315107 Iteration 16 RMS(Cart)= 0.00533467 RMS(Int)= 0.21358564 Iteration 17 RMS(Cart)= 0.00406115 RMS(Int)= 0.21390024 Iteration 18 RMS(Cart)= 0.00317622 RMS(Int)= 0.21414082 Iteration 19 RMS(Cart)= 0.00252250 RMS(Int)= 0.21433081 Iteration 20 RMS(Cart)= 0.00202593 RMS(Int)= 0.21448381 Iteration 21 RMS(Cart)= 0.00163994 RMS(Int)= 0.21460850 Iteration 22 RMS(Cart)= 0.00133484 RMS(Int)= 0.21471087 Iteration 23 RMS(Cart)= 0.00109073 RMS(Int)= 0.21479528 Iteration 24 RMS(Cart)= 0.00089371 RMS(Int)= 0.21486507 Iteration 25 RMS(Cart)= 0.00073371 RMS(Int)= 0.21492286 Iteration 26 RMS(Cart)= 0.00060321 RMS(Int)= 0.21497074 Iteration 27 RMS(Cart)= 0.00049644 RMS(Int)= 0.21501041 Iteration 28 RMS(Cart)= 0.00040890 RMS(Int)= 0.21504329 Iteration 29 RMS(Cart)= 0.00033704 RMS(Int)= 0.21507053 Iteration 30 RMS(Cart)= 0.00027801 RMS(Int)= 0.21509308 Iteration 31 RMS(Cart)= 0.00022954 RMS(Int)= 0.21511175 Iteration 32 RMS(Cart)= 0.00018979 RMS(Int)= 0.21512721 Iteration 33 RMS(Cart)= 0.00015732 RMS(Int)= 0.21513999 Iteration 34 RMS(Cart)= 0.00013097 RMS(Int)= 0.21515056 Iteration 35 RMS(Cart)= 0.00010990 RMS(Int)= 0.21515930 Iteration 36 RMS(Cart)= 0.00009347 RMS(Int)= 0.21516653 Iteration 37 RMS(Cart)= 0.00008130 RMS(Int)= 0.21517251 Iteration 38 RMS(Cart)= 0.00007313 RMS(Int)= 0.21517745 Iteration 39 RMS(Cart)= 0.00006876 RMS(Int)= 0.21518153 Iteration 40 RMS(Cart)= 0.00006790 RMS(Int)= 0.21518492 Iteration 41 RMS(Cart)= 0.00007015 RMS(Int)= 0.21518772 Iteration 42 RMS(Cart)= 0.00007506 RMS(Int)= 0.21519004 Iteration 43 RMS(Cart)= 0.00008221 RMS(Int)= 0.21519198 Iteration 44 RMS(Cart)= 0.00009136 RMS(Int)= 0.21519360 Iteration 45 RMS(Cart)= 0.00010236 RMS(Int)= 0.21519496 Iteration 46 RMS(Cart)= 0.00011521 RMS(Int)= 0.21519612 Iteration 47 RMS(Cart)= 0.00013000 RMS(Int)= 0.21519713 Iteration 48 RMS(Cart)= 0.00014689 RMS(Int)= 0.21519801 Iteration 49 RMS(Cart)= 0.00016610 RMS(Int)= 0.21519881 Iteration 50 RMS(Cart)= 0.00018788 RMS(Int)= 0.21519956 Iteration 51 RMS(Cart)= 0.00021257 RMS(Int)= 0.21520030 Iteration 52 RMS(Cart)= 0.00024052 RMS(Int)= 0.21520106 Iteration 53 RMS(Cart)= 0.00027217 RMS(Int)= 0.21520188 Iteration 54 RMS(Cart)= 0.00030799 RMS(Int)= 0.21520281 Iteration 55 RMS(Cart)= 0.00034853 RMS(Int)= 0.21520389 Iteration 56 RMS(Cart)= 0.00039441 RMS(Int)= 0.21520519 Iteration 57 RMS(Cart)= 0.00044633 RMS(Int)= 0.21520678 Iteration 58 RMS(Cart)= 0.00050508 RMS(Int)= 0.21520876 Iteration 59 RMS(Cart)= 0.00057156 RMS(Int)= 0.21521125 Iteration 60 RMS(Cart)= 0.00064679 RMS(Int)= 0.21521439 Iteration 61 RMS(Cart)= 0.00073190 RMS(Int)= 0.21521839 Iteration 62 RMS(Cart)= 0.00082821 RMS(Int)= 0.21522347 Iteration 63 RMS(Cart)= 0.00093718 RMS(Int)= 0.21522997 Iteration 64 RMS(Cart)= 0.00106045 RMS(Int)= 0.21523826 Iteration 65 RMS(Cart)= 0.00119991 RMS(Int)= 0.21524887 Iteration 66 RMS(Cart)= 0.00135765 RMS(Int)= 0.21526243 Iteration 67 RMS(Cart)= 0.00153606 RMS(Int)= 0.21527979 Iteration 68 RMS(Cart)= 0.00173780 RMS(Int)= 0.21530199 Iteration 69 RMS(Cart)= 0.00196587 RMS(Int)= 0.21533041 Iteration 70 RMS(Cart)= 0.00222365 RMS(Int)= 0.21536678 Iteration 71 RMS(Cart)= 0.00251489 RMS(Int)= 0.21541330 Iteration 72 RMS(Cart)= 0.00279900 RMS(Int)= 0.21546833 Iteration 73 RMS(Cart)= 0.00310051 RMS(Int)= 0.21553987 Iteration 74 RMS(Cart)= 0.00348560 RMS(Int)= 0.21563438 Iteration 75 RMS(Cart)= 0.00393776 RMS(Int)= 0.21575810 Iteration 76 RMS(Cart)= 0.00445590 RMS(Int)= 0.21591859 Iteration 77 RMS(Cart)= 0.00504379 RMS(Int)= 0.21612549 Iteration 78 RMS(Cart)= 0.00570733 RMS(Int)= 0.21639112 Iteration 79 RMS(Cart)= 0.00645333 RMS(Int)= 0.21673111 Iteration 80 RMS(Cart)= 0.00728880 RMS(Int)= 0.21716513 Iteration 81 RMS(Cart)= 0.00822032 RMS(Int)= 0.21771773 Iteration 82 RMS(Cart)= 0.00925336 RMS(Int)= 0.21841919 Iteration 83 RMS(Cart)= 0.01039123 RMS(Int)= 0.21930638 Iteration 84 RMS(Cart)= 0.01140651 RMS(Int)= 0.22040699 Iteration 85 RMS(Cart)= 0.01245714 RMS(Int)= 0.22174741 Iteration 86 RMS(Cart)= 0.01349720 RMS(Int)= 0.22336756 Iteration 87 RMS(Cart)= 0.01452410 RMS(Int)= 0.22530632 Iteration 88 RMS(Cart)= 0.01552026 RMS(Int)= 0.22760003 Iteration 89 RMS(Cart)= 0.01593364 RMS(Int)= 0.23024811 Iteration 90 RMS(Cart)= 0.01214484 RMS(Int)= 0.23280112 Iteration 91 RMS(Cart)= 0.00970049 RMS(Int)= 0.23501519 Iteration 92 RMS(Cart)= 0.00761682 RMS(Int)= 0.23687910 Iteration 93 RMS(Cart)= 0.00598046 RMS(Int)= 0.23842056 Iteration 94 RMS(Cart)= 0.00455890 RMS(Int)= 0.23966348 Iteration 95 RMS(Cart)= 0.00345907 RMS(Int)= 0.24065353 Iteration 96 RMS(Cart)= 0.00267557 RMS(Int)= 0.24144336 Iteration 97 RMS(Cart)= 0.00208828 RMS(Int)= 0.24207275 Iteration 98 RMS(Cart)= 0.00163910 RMS(Int)= 0.24257398 Iteration 99 RMS(Cart)= 0.00129200 RMS(Int)= 0.24297295 Iteration100 RMS(Cart)= 0.00102135 RMS(Int)= 0.24329042 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 3.60D+00 DCOld= 1.00D+10 DXMaxT= 1.39D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.15282153 RMS(Int)= 0.80159152 Iteration 2 RMS(Cart)= 0.14328095 RMS(Int)= 0.68540849 Iteration 3 RMS(Cart)= 0.14238211 RMS(Int)= 0.57314040 Iteration 4 RMS(Cart)= 0.14198369 RMS(Int)= 0.46733207 Iteration 5 RMS(Cart)= 0.13576409 RMS(Int)= 0.37202583 Iteration 6 RMS(Cart)= 0.12069079 RMS(Int)= 0.29227926 Iteration 7 RMS(Cart)= 0.10588868 RMS(Int)= 0.23149607 Iteration 8 RMS(Cart)= 0.08428204 RMS(Int)= 0.19516108 Iteration 9 RMS(Cart)= 0.05380438 RMS(Int)= 0.18127370 Iteration 10 RMS(Cart)= 0.02324514 RMS(Int)= 0.17806150 Iteration 11 RMS(Cart)= 0.01305414 RMS(Int)= 0.17797677 Iteration 12 RMS(Cart)= 0.00782399 RMS(Int)= 0.17827516 Iteration 13 RMS(Cart)= 0.00530559 RMS(Int)= 0.17852114 Iteration 14 RMS(Cart)= 0.00371940 RMS(Int)= 0.17870833 Iteration 15 RMS(Cart)= 0.00261596 RMS(Int)= 0.17884932 Iteration 16 RMS(Cart)= 0.00184285 RMS(Int)= 0.17895398 Iteration 17 RMS(Cart)= 0.00130019 RMS(Int)= 0.17903070 Iteration 18 RMS(Cart)= 0.00091833 RMS(Int)= 0.17908640 Iteration 19 RMS(Cart)= 0.00064911 RMS(Int)= 0.17912656 Iteration 20 RMS(Cart)= 0.00045905 RMS(Int)= 0.17915537 Iteration 21 RMS(Cart)= 0.00032475 RMS(Int)= 0.17917595 Iteration 22 RMS(Cart)= 0.00022979 RMS(Int)= 0.17919062 Iteration 23 RMS(Cart)= 0.00016263 RMS(Int)= 0.17920105 Iteration 24 RMS(Cart)= 0.00011512 RMS(Int)= 0.17920847 Iteration 25 RMS(Cart)= 0.00008151 RMS(Int)= 0.17921373 Iteration 26 RMS(Cart)= 0.00005774 RMS(Int)= 0.17921746 Iteration 27 RMS(Cart)= 0.00004094 RMS(Int)= 0.17922010 Iteration 28 RMS(Cart)= 0.00002909 RMS(Int)= 0.17922198 Iteration 29 RMS(Cart)= 0.00002078 RMS(Int)= 0.17922330 Iteration 30 RMS(Cart)= 0.00001501 RMS(Int)= 0.17922424 Iteration 31 RMS(Cart)= 0.00001109 RMS(Int)= 0.17922491 Iteration 32 RMS(Cart)= 0.00000856 RMS(Int)= 0.17922538 Iteration 33 RMS(Cart)= 0.00000707 RMS(Int)= 0.17922572 Iteration 34 RMS(Cart)= 0.00000635 RMS(Int)= 0.17922595 Iteration 35 RMS(Cart)= 0.00000614 RMS(Int)= 0.17922612 Iteration 36 RMS(Cart)= 0.00000623 RMS(Int)= 0.17922624 Iteration 37 RMS(Cart)= 0.00000651 RMS(Int)= 0.17922632 Iteration 38 RMS(Cart)= 0.00000689 RMS(Int)= 0.17922638 Iteration 39 RMS(Cart)= 0.00000733 RMS(Int)= 0.17922643 Iteration 40 RMS(Cart)= 0.00000783 RMS(Int)= 0.17922646 Iteration 41 RMS(Cart)= 0.00000837 RMS(Int)= 0.17922648 Iteration 42 RMS(Cart)= 0.00000895 RMS(Int)= 0.17922649 Iteration 43 RMS(Cart)= 0.00000958 RMS(Int)= 0.17922651 Iteration 44 RMS(Cart)= 0.00001025 RMS(Int)= 0.17922652 Iteration 45 RMS(Cart)= 0.00001097 RMS(Int)= 0.17922652 Iteration 46 RMS(Cart)= 0.00001174 RMS(Int)= 0.17922653 Iteration 47 RMS(Cart)= 0.00001256 RMS(Int)= 0.17922653 Iteration 48 RMS(Cart)= 0.00001344 RMS(Int)= 0.17922654 Iteration 49 RMS(Cart)= 0.00001438 RMS(Int)= 0.17922654 Iteration 50 RMS(Cart)= 0.00001539 RMS(Int)= 0.17922655 Iteration 51 RMS(Cart)= 0.00001647 RMS(Int)= 0.17922655 Iteration 52 RMS(Cart)= 0.00001762 RMS(Int)= 0.17922656 Iteration 53 RMS(Cart)= 0.00001886 RMS(Int)= 0.17922657 Iteration 54 RMS(Cart)= 0.00002018 RMS(Int)= 0.17922657 Iteration 55 RMS(Cart)= 0.00002159 RMS(Int)= 0.17922658 Iteration 56 RMS(Cart)= 0.00002311 RMS(Int)= 0.17922659 Iteration 57 RMS(Cart)= 0.00002473 RMS(Int)= 0.17922660 Iteration 58 RMS(Cart)= 0.00002646 RMS(Int)= 0.17922661 Iteration 59 RMS(Cart)= 0.00002831 RMS(Int)= 0.17922663 Iteration 60 RMS(Cart)= 0.00003030 RMS(Int)= 0.17922664 Iteration 61 RMS(Cart)= 0.00003242 RMS(Int)= 0.17922666 Iteration 62 RMS(Cart)= 0.00003470 RMS(Int)= 0.17922668 Iteration 63 RMS(Cart)= 0.00003713 RMS(Int)= 0.17922670 Iteration 64 RMS(Cart)= 0.00003973 RMS(Int)= 0.17922673 Iteration 65 RMS(Cart)= 0.00004251 RMS(Int)= 0.17922676 Iteration 66 RMS(Cart)= 0.00004549 RMS(Int)= 0.17922680 Iteration 67 RMS(Cart)= 0.00004868 RMS(Int)= 0.17922684 Iteration 68 RMS(Cart)= 0.00005210 RMS(Int)= 0.17922688 Iteration 69 RMS(Cart)= 0.00005575 RMS(Int)= 0.17922693 Iteration 70 RMS(Cart)= 0.00005965 RMS(Int)= 0.17922699 Iteration 71 RMS(Cart)= 0.00006384 RMS(Int)= 0.17922706 Iteration 72 RMS(Cart)= 0.00006831 RMS(Int)= 0.17922714 Iteration 73 RMS(Cart)= 0.00007310 RMS(Int)= 0.17922723 Iteration 74 RMS(Cart)= 0.00007822 RMS(Int)= 0.17922733 Iteration 75 RMS(Cart)= 0.00008370 RMS(Int)= 0.17922745 Iteration 76 RMS(Cart)= 0.00008957 RMS(Int)= 0.17922759 Iteration 77 RMS(Cart)= 0.00009585 RMS(Int)= 0.17922774 Iteration 78 RMS(Cart)= 0.00010257 RMS(Int)= 0.17922792 Iteration 79 RMS(Cart)= 0.00010975 RMS(Int)= 0.17922813 Iteration 80 RMS(Cart)= 0.00011745 RMS(Int)= 0.17922836 Iteration 81 RMS(Cart)= 0.00012568 RMS(Int)= 0.17922863 Iteration 82 RMS(Cart)= 0.00013449 RMS(Int)= 0.17922893 Iteration 83 RMS(Cart)= 0.00014391 RMS(Int)= 0.17922928 Iteration 84 RMS(Cart)= 0.00015400 RMS(Int)= 0.17922968 Iteration 85 RMS(Cart)= 0.00016479 RMS(Int)= 0.17923014 Iteration 86 RMS(Cart)= 0.00017634 RMS(Int)= 0.17923067 Iteration 87 RMS(Cart)= 0.00018870 RMS(Int)= 0.17923127 Iteration 88 RMS(Cart)= 0.00020192 RMS(Int)= 0.17923196 Iteration 89 RMS(Cart)= 0.00021607 RMS(Int)= 0.17923275 Iteration 90 RMS(Cart)= 0.00023121 RMS(Int)= 0.17923366 Iteration 91 RMS(Cart)= 0.00024742 RMS(Int)= 0.17923469 Iteration 92 RMS(Cart)= 0.00026475 RMS(Int)= 0.17923588 Iteration 93 RMS(Cart)= 0.00028330 RMS(Int)= 0.17923724 Iteration 94 RMS(Cart)= 0.00030315 RMS(Int)= 0.17923879 Iteration 95 RMS(Cart)= 0.00032439 RMS(Int)= 0.17924057 Iteration 96 RMS(Cart)= 0.00034712 RMS(Int)= 0.17924261 Iteration 97 RMS(Cart)= 0.00037143 RMS(Int)= 0.17924495 Iteration 98 RMS(Cart)= 0.00039745 RMS(Int)= 0.17924762 Iteration 99 RMS(Cart)= 0.00042529 RMS(Int)= 0.17925068 Iteration100 RMS(Cart)= 0.00045507 RMS(Int)= 0.17925419 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 3.36D+00 DCOld= 1.00D+10 DXMaxT= 1.39D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.15090500 RMS(Int)= 0.72017534 Iteration 2 RMS(Cart)= 0.14180512 RMS(Int)= 0.60439096 Iteration 3 RMS(Cart)= 0.14102697 RMS(Int)= 0.49265774 Iteration 4 RMS(Cart)= 0.14055365 RMS(Int)= 0.38776295 Iteration 5 RMS(Cart)= 0.13447792 RMS(Int)= 0.29447224 Iteration 6 RMS(Cart)= 0.11533332 RMS(Int)= 0.21953875 Iteration 7 RMS(Cart)= 0.09657442 RMS(Int)= 0.16990075 Iteration 8 RMS(Cart)= 0.06657813 RMS(Int)= 0.15017843 Iteration 9 RMS(Cart)= 0.02687756 RMS(Int)= 0.14706657 Iteration 10 RMS(Cart)= 0.00977242 RMS(Int)= 0.14689682 Iteration 11 RMS(Cart)= 0.00464832 RMS(Int)= 0.14690410 Iteration 12 RMS(Cart)= 0.00250332 RMS(Int)= 0.14692444 Iteration 13 RMS(Cart)= 0.00134949 RMS(Int)= 0.14693830 Iteration 14 RMS(Cart)= 0.00074438 RMS(Int)= 0.14694660 Iteration 15 RMS(Cart)= 0.00041256 RMS(Int)= 0.14695144 Iteration 16 RMS(Cart)= 0.00022906 RMS(Int)= 0.14695424 Iteration 17 RMS(Cart)= 0.00012733 RMS(Int)= 0.14695584 Iteration 18 RMS(Cart)= 0.00007084 RMS(Int)= 0.14695675 Iteration 19 RMS(Cart)= 0.00003944 RMS(Int)= 0.14695727 Iteration 20 RMS(Cart)= 0.00002197 RMS(Int)= 0.14695756 Iteration 21 RMS(Cart)= 0.00001225 RMS(Int)= 0.14695773 Iteration 22 RMS(Cart)= 0.00000683 RMS(Int)= 0.14695782 Iteration 23 RMS(Cart)= 0.00000382 RMS(Int)= 0.14695787 Iteration 24 RMS(Cart)= 0.00000215 RMS(Int)= 0.14695790 Iteration 25 RMS(Cart)= 0.00000123 RMS(Int)= 0.14695792 Iteration 26 RMS(Cart)= 0.00000074 RMS(Int)= 0.14695793 ITry= 4 IFail=0 DXMaxC= 3.09D+00 DCOld= 1.00D+10 DXMaxT= 1.39D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.14901251 RMS(Int)= 0.63876528 Iteration 2 RMS(Cart)= 0.14035948 RMS(Int)= 0.52339183 Iteration 3 RMS(Cart)= 0.13970211 RMS(Int)= 0.41226757 Iteration 4 RMS(Cart)= 0.13915444 RMS(Int)= 0.30862246 Iteration 5 RMS(Cart)= 0.13063531 RMS(Int)= 0.21894641 Iteration 6 RMS(Cart)= 0.10740258 RMS(Int)= 0.15285367 Iteration 7 RMS(Cart)= 0.07993671 RMS(Int)= 0.12256610 Iteration 8 RMS(Cart)= 0.03342040 RMS(Int)= 0.11886665 Iteration 9 RMS(Cart)= 0.00589745 RMS(Int)= 0.11889384 Iteration 10 RMS(Cart)= 0.00073326 RMS(Int)= 0.11887917 Iteration 11 RMS(Cart)= 0.00028009 RMS(Int)= 0.11886935 Iteration 12 RMS(Cart)= 0.00013631 RMS(Int)= 0.11886312 Iteration 13 RMS(Cart)= 0.00006479 RMS(Int)= 0.11885995 Iteration 14 RMS(Cart)= 0.00003111 RMS(Int)= 0.11885838 Iteration 15 RMS(Cart)= 0.00001481 RMS(Int)= 0.11885763 Iteration 16 RMS(Cart)= 0.00000705 RMS(Int)= 0.11885728 Iteration 17 RMS(Cart)= 0.00000335 RMS(Int)= 0.11885711 Iteration 18 RMS(Cart)= 0.00000159 RMS(Int)= 0.11885702 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.11885699 ITry= 5 IFail=0 DXMaxC= 2.81D+00 DCOld= 3.09D+00 DXMaxT= 1.39D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77248 -0.00004 -0.00037 0.00467 0.04296 2.81544 R2 2.53363 -0.00044 0.00565 0.01544 0.06368 2.59730 R3 2.05560 -0.00014 0.00343 0.00599 0.00703 2.06262 R4 2.53363 -0.00044 0.00566 0.01544 0.06370 2.59732 R5 2.05560 -0.00014 0.00343 0.00600 0.00703 2.06263 R6 2.05697 0.00004 -0.00283 -0.00557 -0.00618 2.05080 R7 2.85633 -0.00036 -0.01844 -0.02276 -0.05173 2.80460 R8 2.05697 0.00004 -0.00283 -0.00557 -0.00617 2.05080 R9 2.85633 -0.00036 -0.01842 -0.02274 -0.05170 2.80463 R10 2.07463 -0.00007 -0.00199 -0.00536 -0.00520 2.06942 R11 2.08170 -0.00002 0.00174 0.00779 0.00641 2.08811 R12 2.94234 -0.00111 -0.01456 -0.07280 -0.15040 2.79194 R13 2.07462 -0.00007 -0.00199 -0.00536 -0.00521 2.06942 R14 2.08170 -0.00002 0.00174 0.00778 0.00641 2.08811 A1 2.11460 0.00015 -0.01106 -0.03953 -0.16285 1.95175 A2 2.06660 -0.00006 0.00559 0.01777 0.07864 2.14524 A3 2.10189 -0.00009 0.00597 0.02238 0.07491 2.17679 A4 2.11461 0.00015 -0.01104 -0.03950 -0.16278 1.95183 A5 2.06660 -0.00006 0.00558 0.01775 0.07860 2.14520 A6 2.10189 -0.00009 0.00597 0.02237 0.07488 2.17676 A7 2.10287 -0.00005 0.01890 0.04802 0.13589 2.23876 A8 2.14079 -0.00047 -0.02844 -0.10239 -0.31611 1.82468 A9 2.03926 0.00051 0.01128 0.05523 0.16812 2.20738 A10 2.10287 -0.00005 0.01890 0.04803 0.13590 2.23877 A11 2.14079 -0.00047 -0.02844 -0.10241 -0.31613 1.82466 A12 2.03926 0.00051 0.01128 0.05523 0.16813 2.20739 A13 1.90330 -0.00008 -0.04111 -0.03953 0.09812 2.00143 A14 1.88981 0.00003 0.04314 0.10434 0.18325 2.07306 A15 2.00155 0.00025 -0.03851 -0.14617 -0.49906 1.50249 A16 1.82793 0.00023 0.00832 0.03602 -0.02686 1.80107 A17 1.91144 -0.00027 0.00266 0.00876 0.19587 2.10730 A18 1.92166 -0.00017 0.02998 0.05298 0.06671 1.98837 A19 2.00155 0.00025 -0.03852 -0.14619 -0.49908 1.50246 A20 1.90330 -0.00008 -0.04113 -0.03957 0.09807 2.00137 A21 1.88981 0.00003 0.04314 0.10436 0.18329 2.07309 A22 1.91144 -0.00027 0.00265 0.00874 0.19583 2.10727 A23 1.92166 -0.00017 0.03000 0.05302 0.06676 1.98842 A24 1.82793 0.00023 0.00833 0.03603 -0.02684 1.80109 D1 -0.12758 0.00017 -0.34778 -0.87209 -0.71531 -0.84289 D2 3.02854 0.00013 -0.38042 -0.92116 -0.87045 2.15809 D3 3.02854 0.00013 -0.38046 -0.92125 -0.87052 2.15801 D4 -0.09853 0.00009 -0.41310 -0.97032 -1.02567 -1.12420 D5 -3.12228 0.00009 0.01247 0.06756 -0.06997 3.09094 D6 -0.00604 -0.00025 0.07907 0.10980 0.11696 0.11092 D7 0.00450 0.00013 0.04579 0.11765 0.08857 0.09307 D8 3.12074 -0.00021 0.11239 0.15989 0.27549 -2.88695 D9 -3.12227 0.00009 0.01254 0.06771 -0.06983 3.09108 D10 -0.00603 -0.00025 0.07915 0.10996 0.11710 0.11107 D11 0.00450 0.00013 0.04582 0.11771 0.08863 0.09313 D12 3.12074 -0.00021 0.11243 0.15996 0.27556 -2.88688 D13 0.24388 0.00044 0.40199 1.25214 0.90454 1.14841 D14 2.39426 0.00020 0.34501 1.12863 0.88630 -3.00263 D15 -1.90945 0.00045 0.35650 1.20498 1.04674 -0.86271 D16 -2.92220 0.00010 0.46652 1.29296 1.08674 -1.83546 D17 -0.77182 -0.00013 0.40954 1.16944 1.06850 0.29668 D18 1.20766 0.00012 0.42103 1.24579 1.22894 2.43660 D19 2.39426 0.00020 0.34512 1.12885 0.88653 -3.00239 D20 -1.90944 0.00045 0.35661 1.20519 1.04696 -0.86248 D21 0.24388 0.00044 0.40207 1.25229 0.90471 1.14860 D22 -0.77181 -0.00013 0.40964 1.16964 1.06873 0.29692 D23 1.20767 0.00012 0.42113 1.24599 1.22916 2.43682 D24 -2.92219 0.00010 0.46659 1.29309 1.08691 -1.83529 D25 -0.34423 -0.00059 -0.61392 -1.84572 -1.54914 -1.89337 D26 -2.49024 -0.00046 -0.53346 -1.69517 -1.43628 2.35667 D27 1.79195 -0.00050 -0.56156 -1.77301 -1.59372 0.19823 D28 -2.49024 -0.00046 -0.53350 -1.69525 -1.43636 2.35658 D29 1.64694 -0.00033 -0.45305 -1.54469 -1.32350 0.32343 D30 -0.35406 -0.00037 -0.48115 -1.62253 -1.48095 -1.83501 D31 1.79195 -0.00050 -0.56158 -1.77306 -1.59376 0.19819 D32 -0.35406 -0.00037 -0.48113 -1.62250 -1.48090 -1.83496 D33 -2.35506 -0.00040 -0.50923 -1.70034 -1.63834 2.28978 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 2.810166 0.001800 NO RMS Displacement 0.865242 0.001200 NO Predicted change in Energy=-7.176939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074287 0.568810 0.480968 2 6 0 1.074147 -0.568661 -0.481251 3 6 0 -0.090044 -1.296021 -0.412658 4 6 0 -0.090012 1.296011 0.412741 5 1 0 1.849724 0.706222 1.236727 6 1 0 1.849367 -0.706020 -1.237247 7 1 0 -0.388352 -2.145832 -1.018104 8 1 0 -0.388291 2.145734 1.018331 9 6 0 -0.955347 0.527836 -0.516664 10 1 0 -1.884329 1.033791 -0.799904 11 1 0 -0.538101 0.204606 -1.487444 12 6 0 -0.955258 -0.527902 0.516884 13 1 0 -1.884190 -1.033917 0.800172 14 1 0 -0.537930 -0.204700 1.487634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489867 0.000000 3 C 2.373147 1.374445 0.000000 4 C 1.374435 2.373076 2.720278 0.000000 5 H 1.091493 2.275587 3.239159 2.188466 0.000000 6 H 2.275566 1.091496 2.188462 3.239102 2.848680 7 H 3.428675 2.216886 1.085234 3.739333 4.269364 8 H 2.216886 3.428616 3.739298 1.085236 2.669944 9 C 2.261938 2.307034 2.021390 1.484147 3.312798 10 H 3.257338 3.379641 2.966048 2.181476 4.265949 11 H 2.570425 2.051758 1.899421 2.236661 3.657108 12 C 2.307189 2.261951 1.484132 2.021424 3.147882 13 H 3.379824 3.257341 2.181425 2.966099 4.142558 14 H 2.052057 2.570558 2.236669 1.899515 2.567806 6 7 8 9 10 6 H 0.000000 7 H 2.669919 0.000000 8 H 4.269337 4.750222 0.000000 9 C 3.147707 2.778745 2.301164 0.000000 10 H 4.142306 3.520733 2.603945 1.095090 0.000000 11 H 2.567458 2.401513 3.173221 1.104982 1.724120 12 C 3.312797 2.301146 2.778710 1.477431 2.244101 13 H 4.265916 2.603846 3.520723 2.244076 2.614509 14 H 3.657251 3.173183 2.401494 2.174409 2.929075 11 12 13 14 11 H 0.000000 12 C 2.174377 0.000000 13 H 2.929007 1.095088 0.000000 14 H 3.003101 1.104978 1.724129 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.708854 -1.109843 0.230092 2 6 0 -0.708170 -1.110204 -0.230067 3 6 0 -1.355819 0.053845 0.108518 4 6 0 1.355791 0.054599 -0.108461 5 1 0 1.122305 -1.885053 0.877752 6 1 0 -1.121192 -1.885650 -0.877723 7 1 0 -2.371648 0.351808 -0.130321 8 1 0 2.371411 0.353222 0.130450 9 6 0 0.292749 0.919523 -0.678146 10 1 0 0.653594 1.848542 -1.131948 11 1 0 -0.373714 0.501953 -1.454321 12 6 0 -0.293302 0.919470 0.678079 13 1 0 -0.654746 1.848364 1.131656 14 1 0 0.373376 0.502466 1.454368 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9010432 5.3613434 3.6610046 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 231.9599684728 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.64D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.702540 0.081168 -0.081121 0.702331 Ang= 90.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.232735893 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0069 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 0.022112581 0.047165854 -0.017071169 2 6 0.022156524 -0.047194096 0.017073879 3 6 0.087787816 -0.019012344 0.037406575 4 6 0.087759102 0.019013661 -0.037424242 5 1 0.001659277 0.002796493 -0.005700811 6 1 0.001661102 -0.002800113 0.005701295 7 1 -0.001005046 0.001867937 0.001590041 8 1 -0.001005386 -0.001867029 -0.001593806 9 6 -0.084544614 0.096960702 -0.007983043 10 1 -0.011723599 0.004693896 0.014142674 11 1 -0.014312112 0.020774501 0.012744843 12 6 -0.084526517 -0.096949935 0.007987467 13 1 -0.011722150 -0.004690756 -0.014132865 14 1 -0.014296979 -0.020758771 -0.012740838 ------------------------------------------------------------------- Cartesian Forces: Max 0.096960702 RMS 0.037979319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100439589 RMS 0.033191213 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 1.84D-01 DEPred=-7.18D-02 R=-2.57D+00 Trust test=-2.57D+00 RLast= 6.15D+00 DXMaxT set to 6.93D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55857. Iteration 1 RMS(Cart)= 0.21162216 RMS(Int)= 0.28585330 Iteration 2 RMS(Cart)= 0.15757251 RMS(Int)= 0.17273158 Iteration 3 RMS(Cart)= 0.12527014 RMS(Int)= 0.07391107 Iteration 4 RMS(Cart)= 0.06449040 RMS(Int)= 0.02919828 Iteration 5 RMS(Cart)= 0.00316656 RMS(Int)= 0.02905966 Iteration 6 RMS(Cart)= 0.00003656 RMS(Int)= 0.02905964 Iteration 7 RMS(Cart)= 0.00000116 RMS(Int)= 0.02905964 Iteration 8 RMS(Cart)= 0.00000003 RMS(Int)= 0.02905964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81544 0.03105 -0.02400 0.00000 -0.03778 2.77766 R2 2.59730 0.02974 -0.03557 0.00000 -0.04713 2.55018 R3 2.06262 -0.00242 -0.00392 0.00000 -0.00392 2.05870 R4 2.59732 0.02972 -0.03558 0.00000 -0.04714 2.55019 R5 2.06263 -0.00242 -0.00393 0.00000 -0.00393 2.05870 R6 2.05080 -0.00207 0.00345 0.00000 0.00345 2.05424 R7 2.80460 0.04540 0.02889 0.00000 0.03273 2.83734 R8 2.05080 -0.00208 0.00345 0.00000 0.00345 2.05425 R9 2.80463 0.04537 0.02888 0.00000 0.03272 2.83735 R10 2.06942 0.00846 0.00291 0.00000 0.00291 2.07233 R11 2.08811 -0.02268 -0.00358 0.00000 -0.00358 2.08453 R12 2.79194 0.09539 0.08401 0.00000 0.11001 2.90195 R13 2.06942 0.00845 0.00291 0.00000 0.00291 2.07233 R14 2.08811 -0.02266 -0.00358 0.00000 -0.00358 2.08453 A1 1.95175 0.03301 0.09097 0.00000 0.12922 2.08098 A2 2.14524 -0.01847 -0.04393 0.00000 -0.06137 2.08387 A3 2.17679 -0.01800 -0.04184 0.00000 -0.05913 2.11767 A4 1.95183 0.03298 0.09092 0.00000 0.12918 2.08100 A5 2.14520 -0.01844 -0.04390 0.00000 -0.06135 2.08385 A6 2.17676 -0.01799 -0.04183 0.00000 -0.05911 2.11765 A7 2.23876 -0.02073 -0.07590 0.00000 -0.10194 2.13682 A8 1.82468 0.03245 0.17657 0.00000 0.23492 2.05960 A9 2.20738 -0.01366 -0.09391 0.00000 -0.12131 2.08607 A10 2.23877 -0.02074 -0.07591 0.00000 -0.10195 2.13682 A11 1.82466 0.03246 0.17658 0.00000 0.23494 2.05960 A12 2.20739 -0.01366 -0.09391 0.00000 -0.12131 2.08607 A13 2.00143 0.01509 -0.05481 0.00000 -0.08900 1.91243 A14 2.07306 -0.06432 -0.10236 0.00000 -0.13718 1.93588 A15 1.50249 0.06691 0.27876 0.00000 0.38532 1.88781 A16 1.80107 0.01368 0.01500 0.00000 0.03822 1.83929 A17 2.10730 -0.00664 -0.10940 0.00000 -0.15680 1.95051 A18 1.98837 -0.02793 -0.03726 0.00000 -0.05011 1.93826 A19 1.50246 0.06695 0.27877 0.00000 0.38533 1.88779 A20 2.00137 0.01509 -0.05478 0.00000 -0.08897 1.91241 A21 2.07309 -0.06434 -0.10238 0.00000 -0.13720 1.93589 A22 2.10727 -0.00666 -0.10938 0.00000 -0.15677 1.95050 A23 1.98842 -0.02794 -0.03729 0.00000 -0.05014 1.93828 A24 1.80109 0.01369 0.01499 0.00000 0.03821 1.83930 D1 -0.84289 0.04635 0.39955 0.00000 0.37532 -0.46756 D2 2.15809 0.01956 0.48621 0.00000 0.47706 2.63515 D3 2.15801 0.01955 0.48625 0.00000 0.47709 2.63511 D4 -1.12420 -0.00723 0.57291 0.00000 0.57883 -0.54537 D5 3.09094 -0.03401 0.03908 0.00000 0.06116 -3.13108 D6 0.11092 -0.02121 -0.06533 0.00000 -0.06024 0.05068 D7 0.09307 -0.00671 -0.04947 0.00000 -0.04286 0.05021 D8 -2.88695 0.00609 -0.15388 0.00000 -0.16426 -3.05121 D9 3.09108 -0.03399 0.03901 0.00000 0.06109 -3.13101 D10 0.11107 -0.02120 -0.06541 0.00000 -0.06031 0.05076 D11 0.09313 -0.00670 -0.04950 0.00000 -0.04289 0.05024 D12 -2.88688 0.00609 -0.15392 0.00000 -0.16429 -3.05118 D13 1.14841 -0.03963 -0.50525 0.00000 -0.46165 0.68677 D14 -3.00263 -0.01050 -0.49506 0.00000 -0.46363 2.81692 D15 -0.86271 -0.03406 -0.58468 0.00000 -0.58013 -1.44285 D16 -1.83546 -0.02615 -0.60702 0.00000 -0.58040 -2.41586 D17 0.29668 0.00298 -0.59683 0.00000 -0.58238 -0.28570 D18 2.43660 -0.02058 -0.68645 0.00000 -0.69888 1.73772 D19 -3.00239 -0.01052 -0.49519 0.00000 -0.46377 2.81703 D20 -0.86248 -0.03407 -0.58480 0.00000 -0.58026 -1.44274 D21 1.14860 -0.03966 -0.50534 0.00000 -0.46175 0.68684 D22 0.29692 0.00297 -0.59696 0.00000 -0.58251 -0.28559 D23 2.43682 -0.02059 -0.68657 0.00000 -0.69901 1.73782 D24 -1.83529 -0.02617 -0.60711 0.00000 -0.58050 -2.41579 D25 -1.89337 0.10044 0.86530 0.00000 0.86745 -1.02592 D26 2.35667 0.04184 0.80226 0.00000 0.79400 -3.13251 D27 0.19823 0.05587 0.89021 0.00000 0.90400 1.10222 D28 2.35658 0.04185 0.80231 0.00000 0.79405 -3.13255 D29 0.32343 -0.01675 0.73927 0.00000 0.72060 1.04404 D30 -1.83501 -0.00272 0.82721 0.00000 0.83060 -1.00441 D31 0.19819 0.05587 0.89023 0.00000 0.90402 1.10220 D32 -1.83496 -0.00273 0.82719 0.00000 0.83057 -1.00439 D33 2.28978 0.01130 0.91513 0.00000 0.94056 -3.05284 Item Value Threshold Converged? Maximum Force 0.100440 0.000450 NO RMS Force 0.033191 0.000300 NO Maximum Displacement 1.713366 0.001800 NO RMS Displacement 0.537068 0.001200 NO Predicted change in Energy=-1.943152D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228050 0.681489 0.275116 2 6 0 1.228007 -0.681391 -0.275414 3 6 0 0.082429 -1.394667 -0.269139 4 6 0 0.082418 1.394674 0.269151 5 1 0 2.142170 1.081588 0.712305 6 1 0 2.142043 -1.081442 -0.712824 7 1 0 0.025630 -2.409790 -0.653845 8 1 0 0.025627 2.409774 0.653922 9 6 0 -1.160646 0.727642 -0.244896 10 1 0 -2.043500 1.274902 0.106771 11 1 0 -1.206410 0.775009 -1.346015 12 6 0 -1.160566 -0.727712 0.245156 13 1 0 -2.043445 -1.275013 -0.106382 14 1 0 -1.206138 -0.775108 1.346279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469872 0.000000 3 C 2.432917 1.349501 0.000000 4 C 1.349497 2.432894 2.840807 0.000000 5 H 1.089416 2.217967 3.367136 2.130021 0.000000 6 H 2.217958 1.089417 2.130018 3.367118 2.590307 7 H 3.444530 2.139225 1.087060 3.915239 4.305325 8 H 2.139225 3.444515 3.915232 1.087061 2.499449 9 C 2.445079 2.773440 2.459678 1.501461 3.456892 10 H 3.329192 3.830914 3.433290 2.135471 4.233660 11 H 2.926330 3.032107 2.743768 2.157272 3.942545 12 C 2.773488 2.445081 1.501454 2.459697 3.794715 13 H 3.830943 3.329168 2.135450 3.433300 4.872699 14 H 3.032216 2.926386 2.157275 2.743818 3.880774 6 7 8 9 10 6 H 0.000000 7 H 2.499439 0.000000 8 H 4.305322 4.993841 0.000000 9 C 3.794667 3.379048 2.246037 0.000000 10 H 4.872665 4.293808 2.422518 1.096629 0.000000 11 H 3.880655 3.484245 2.861838 1.103087 1.749628 12 C 3.456889 2.246029 3.379048 1.535646 2.192986 13 H 4.233622 2.422500 4.293806 2.192977 2.558809 14 H 3.942596 2.861805 3.484261 2.189102 2.537735 11 12 13 14 11 H 0.000000 12 C 2.189086 0.000000 13 H 2.537697 1.096628 0.000000 14 H 3.106656 1.103085 1.749632 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.723854 -1.231985 0.164190 2 6 0 -0.708838 -1.240657 -0.164204 3 6 0 -1.419097 -0.099344 -0.045503 4 6 0 1.420198 -0.082130 0.045534 5 1 0 1.193500 -2.143234 0.532818 6 1 0 -1.167403 -2.157530 -0.532839 7 1 0 -2.482559 -0.049009 -0.265078 8 1 0 2.482960 -0.018876 0.265164 9 6 0 0.672844 1.156383 -0.356873 10 1 0 1.263416 2.042860 -0.096149 11 1 0 0.545452 1.201245 -1.451660 12 6 0 -0.686833 1.148156 0.356862 13 1 0 -1.288116 2.027379 0.096060 14 1 0 -0.560021 1.194628 1.451648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1576202 5.0718376 2.8049066 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.2015618341 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.65D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709075 0.015929 -0.015829 0.704776 Ang= 89.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994897 -0.000338 0.100854 -0.002877 Ang= -11.58 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.413847829 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0100 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 -0.002606384 0.004813223 0.001138099 2 6 -0.002595400 -0.004817782 -0.001137163 3 6 0.010717498 0.003320432 -0.001623528 4 6 0.010710909 -0.003318657 0.001620253 5 1 0.000647674 0.000972073 -0.004427357 6 1 0.000648608 -0.000973156 0.004427782 7 1 0.001988418 -0.000343153 0.000399768 8 1 0.001988027 0.000342997 -0.000401602 9 6 -0.010867480 0.003860301 0.006629473 10 1 -0.001503041 -0.002256311 0.001420470 11 1 0.001626712 -0.002940237 0.000255567 12 6 -0.010876164 -0.003856099 -0.006628725 13 1 -0.001505104 0.002256039 -0.001418551 14 1 0.001625727 0.002940329 -0.000254486 ------------------------------------------------------------------- Cartesian Forces: Max 0.010876164 RMS 0.004268614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009029102 RMS 0.002519352 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 7 5 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54655. Iteration 1 RMS(Cart)= 0.14145036 RMS(Int)= 0.06219275 Iteration 2 RMS(Cart)= 0.06058063 RMS(Int)= 0.00458523 Iteration 3 RMS(Cart)= 0.00228155 RMS(Int)= 0.00415863 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00415863 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00415863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77766 0.00128 -0.00283 0.00000 -0.00564 2.77202 R2 2.55018 -0.00374 -0.00905 0.00000 -0.01077 2.53941 R3 2.05870 -0.00088 -0.00170 0.00000 -0.00170 2.05700 R4 2.55019 -0.00374 -0.00905 0.00000 -0.01077 2.53942 R5 2.05870 -0.00088 -0.00170 0.00000 -0.00170 2.05700 R6 2.05424 0.00008 0.00149 0.00000 0.00149 2.05573 R7 2.83734 0.00903 0.01038 0.00000 0.01146 2.84879 R8 2.05425 0.00007 0.00149 0.00000 0.00149 2.05574 R9 2.83735 0.00902 0.01037 0.00000 0.01145 2.84880 R10 2.07233 0.00054 0.00126 0.00000 0.00126 2.07358 R11 2.08453 -0.00045 -0.00155 0.00000 -0.00155 2.08298 R12 2.90195 -0.00274 0.02208 0.00000 0.02562 2.92757 R13 2.07233 0.00054 0.00126 0.00000 0.00126 2.07358 R14 2.08453 -0.00045 -0.00155 0.00000 -0.00155 2.08298 A1 2.08098 0.00105 0.01838 0.00000 0.02395 2.10492 A2 2.08387 -0.00094 -0.00944 0.00000 -0.01206 2.07181 A3 2.11767 -0.00011 -0.00862 0.00000 -0.01125 2.10642 A4 2.08100 0.00104 0.01837 0.00000 0.02393 2.10494 A5 2.08385 -0.00093 -0.00943 0.00000 -0.01205 2.07180 A6 2.11765 -0.00011 -0.00862 0.00000 -0.01124 2.10641 A7 2.13682 -0.00267 -0.01855 0.00000 -0.02310 2.11372 A8 2.05960 0.00148 0.04437 0.00000 0.05392 2.11352 A9 2.08607 0.00121 -0.02559 0.00000 -0.03014 2.05593 A10 2.13682 -0.00267 -0.01856 0.00000 -0.02310 2.11373 A11 2.05960 0.00148 0.04438 0.00000 0.05392 2.11352 A12 2.08607 0.00121 -0.02559 0.00000 -0.03014 2.05594 A13 1.91243 0.00356 -0.00499 0.00000 -0.00968 1.90275 A14 1.93588 -0.00154 -0.02518 0.00000 -0.03076 1.90512 A15 1.88781 0.00021 0.06216 0.00000 0.07841 1.96622 A16 1.83929 0.00160 -0.00621 0.00000 -0.00373 1.83556 A17 1.95051 -0.00105 -0.02135 0.00000 -0.02723 1.92328 A18 1.93826 -0.00271 -0.00907 0.00000 -0.01205 1.92620 A19 1.88779 0.00021 0.06217 0.00000 0.07841 1.96621 A20 1.91241 0.00356 -0.00498 0.00000 -0.00967 1.90274 A21 1.93589 -0.00154 -0.02519 0.00000 -0.03077 1.90512 A22 1.95050 -0.00105 -0.02135 0.00000 -0.02723 1.92327 A23 1.93828 -0.00271 -0.00908 0.00000 -0.01207 1.92621 A24 1.83930 0.00160 -0.00621 0.00000 -0.00373 1.83557 D1 -0.46756 0.00373 0.18582 0.00000 0.18397 -0.28360 D2 2.63515 0.00353 0.21501 0.00000 0.21441 2.84956 D3 2.63511 0.00353 0.21503 0.00000 0.21443 2.84954 D4 -0.54537 0.00333 0.24422 0.00000 0.24488 -0.30049 D5 -3.13108 -0.00057 0.00481 0.00000 0.00683 -3.12426 D6 0.05068 -0.00103 -0.03100 0.00000 -0.03040 0.02028 D7 0.05021 -0.00034 -0.02498 0.00000 -0.02425 0.02596 D8 -3.05121 -0.00081 -0.06079 0.00000 -0.06148 -3.11269 D9 -3.13101 -0.00057 0.00478 0.00000 0.00679 -3.12422 D10 0.05076 -0.00103 -0.03104 0.00000 -0.03044 0.02032 D11 0.05024 -0.00035 -0.02500 0.00000 -0.02427 0.02597 D12 -3.05118 -0.00081 -0.06081 0.00000 -0.06150 -3.11267 D13 0.68677 -0.00223 -0.24206 0.00000 -0.23831 0.44846 D14 2.81692 -0.00123 -0.23100 0.00000 -0.22775 2.58917 D15 -1.44285 0.00195 -0.25502 0.00000 -0.25489 -1.69774 D16 -2.41586 -0.00259 -0.27674 0.00000 -0.27442 -2.69028 D17 -0.28570 -0.00158 -0.26569 0.00000 -0.26387 -0.54957 D18 1.73772 0.00160 -0.28970 0.00000 -0.29101 1.44671 D19 2.81703 -0.00123 -0.23106 0.00000 -0.22780 2.58923 D20 -1.44274 0.00195 -0.25507 0.00000 -0.25494 -1.69769 D21 0.68684 -0.00223 -0.24210 0.00000 -0.23835 0.44850 D22 -0.28559 -0.00158 -0.26574 0.00000 -0.26392 -0.54952 D23 1.73782 0.00160 -0.28975 0.00000 -0.29106 1.44676 D24 -2.41579 -0.00259 -0.27678 0.00000 -0.27446 -2.69025 D25 -1.02592 0.00629 0.37257 0.00000 0.37237 -0.65354 D26 -3.13251 0.00239 0.35103 0.00000 0.34981 -2.78270 D27 1.10222 0.00282 0.37697 0.00000 0.37859 1.48082 D28 -3.13255 0.00239 0.35105 0.00000 0.34983 -2.78272 D29 1.04404 -0.00151 0.32951 0.00000 0.32727 1.37131 D30 -1.00441 -0.00108 0.35545 0.00000 0.35605 -0.64836 D31 1.10220 0.00282 0.37698 0.00000 0.37861 1.48081 D32 -1.00439 -0.00108 0.35544 0.00000 0.35604 -0.64835 D33 -3.05284 -0.00065 0.38137 0.00000 0.38483 -2.66801 Item Value Threshold Converged? Maximum Force 0.009029 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 0.649348 0.001800 NO RMS Displacement 0.196805 0.001200 NO Predicted change in Energy=-3.906694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264065 0.707841 0.192106 2 6 0 1.264055 -0.707757 -0.192398 3 6 0 0.119059 -1.410843 -0.213838 4 6 0 0.119031 1.410851 0.213825 5 1 0 2.208065 1.174958 0.466953 6 1 0 2.208019 -1.174823 -0.467458 7 1 0 0.111804 -2.465052 -0.482173 8 1 0 0.111767 2.465053 0.482191 9 6 0 -1.198563 0.763678 -0.129293 10 1 0 -1.995616 1.246096 0.450390 11 1 0 -1.441085 0.973993 -1.183781 12 6 0 -1.198498 -0.763748 0.129555 13 1 0 -1.995633 -1.246204 -0.449982 14 1 0 -1.440801 -0.974088 1.184087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466889 0.000000 3 C 2.442264 1.343802 0.000000 4 C 1.343800 2.442253 2.853919 0.000000 5 H 1.088519 2.206925 3.393197 2.117495 0.000000 6 H 2.206920 1.088520 2.117494 3.393188 2.528753 7 H 3.442326 2.121258 1.087848 3.937904 4.306370 8 H 2.121258 3.442320 3.937903 1.087849 2.461512 9 C 2.484140 2.869424 2.543977 1.507520 3.482783 10 H 3.313902 3.854371 3.460112 2.134206 4.204315 11 H 3.046595 3.336002 3.010362 2.139652 4.010188 12 C 2.869443 2.484141 1.507517 2.543986 3.934093 13 H 3.854375 3.313886 2.134196 3.460114 4.936990 14 H 3.336047 3.046619 2.139653 3.010385 4.294986 6 7 8 9 10 6 H 0.000000 7 H 2.461508 0.000000 8 H 4.306367 5.023538 0.000000 9 C 3.934074 3.502326 2.232836 0.000000 10 H 4.936986 4.368468 2.434734 1.097293 0.000000 11 H 4.294937 3.838066 2.722145 1.102268 1.747014 12 C 3.482781 2.232832 3.502328 1.549204 2.185819 13 H 4.204294 2.434732 4.368468 2.185815 2.649949 14 H 4.010210 2.722128 3.838075 2.191684 2.403195 11 12 13 14 11 H 0.000000 12 C 2.191676 0.000000 13 H 2.403177 1.097293 0.000000 14 H 3.066238 1.102267 1.747017 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.264690 0.725479 0.105403 2 6 0 1.264275 -0.726182 -0.105412 3 6 0 0.119065 -1.426375 -0.041956 4 6 0 0.119870 1.426309 0.041971 5 1 0 2.208812 1.222079 0.321962 6 1 0 2.208117 -1.223313 -0.321972 7 1 0 0.111507 -2.505265 -0.181075 8 1 0 0.112909 2.505199 0.181120 9 6 0 -1.197896 0.742839 -0.220668 10 1 0 -1.994846 1.291939 0.296452 11 1 0 -1.440271 0.824400 -1.292860 12 6 0 -1.198320 -0.742172 0.220663 13 1 0 -1.995558 -1.290821 -0.296489 14 1 0 -1.440770 -0.823609 1.292848 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0338966 5.0302910 2.6561574 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2598675667 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.33D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008450 -0.000001 0.000132 Ang= 0.97 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709272 -0.010311 0.010249 -0.704785 Ang= -89.65 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418035820 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0102 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 -0.001089526 0.001933801 0.000276067 2 6 -0.001087089 -0.001936058 -0.000275913 3 6 0.002758890 0.001279720 -0.003793595 4 6 0.002757072 -0.001278061 0.003793127 5 1 -0.000018910 0.000243261 -0.002305008 6 1 -0.000018575 -0.000243674 0.002305222 7 1 0.001052867 -0.000237514 0.000322955 8 1 0.001052635 0.000237431 -0.000323888 9 6 -0.002497126 -0.001241396 0.000365344 10 1 -0.001055998 -0.001756878 -0.000301609 11 1 0.000849950 -0.001160206 -0.000908537 12 6 -0.002497001 0.001242490 -0.000365276 13 1 -0.001056940 0.001756723 0.000302333 14 1 0.000849751 0.001160360 0.000908779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003793595 RMS 0.001548850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003523945 RMS 0.001008009 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 ITU= 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00907 0.01353 0.01571 0.02102 Eigenvalues --- 0.02346 0.03244 0.03618 0.04108 0.05275 Eigenvalues --- 0.05490 0.09341 0.09610 0.11340 0.12107 Eigenvalues --- 0.16000 0.16000 0.16081 0.16328 0.20110 Eigenvalues --- 0.20791 0.21992 0.25210 0.25876 0.33524 Eigenvalues --- 0.33840 0.33840 0.33941 0.34946 0.35016 Eigenvalues --- 0.35047 0.35180 0.35223 0.40935 0.54211 Eigenvalues --- 0.57088 RFO step: Lambda=-3.77749951D-04 EMin= 9.34299224D-04 Quartic linear search produced a step of -0.00921. Iteration 1 RMS(Cart)= 0.01719538 RMS(Int)= 0.00018487 Iteration 2 RMS(Cart)= 0.00020538 RMS(Int)= 0.00002528 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77202 0.00031 0.00000 0.00068 0.00070 2.77272 R2 2.53941 -0.00184 -0.00005 -0.00100 -0.00104 2.53837 R3 2.05700 -0.00049 -0.00001 -0.00001 -0.00002 2.05698 R4 2.53942 -0.00185 -0.00005 -0.00101 -0.00105 2.53837 R5 2.05700 -0.00049 -0.00001 -0.00001 -0.00002 2.05699 R6 2.05573 0.00014 0.00001 -0.00038 -0.00037 2.05537 R7 2.84879 0.00308 0.00007 0.00172 0.00178 2.85057 R8 2.05574 0.00014 0.00001 -0.00038 -0.00037 2.05537 R9 2.84880 0.00307 0.00007 0.00172 0.00177 2.85057 R10 2.07358 -0.00016 0.00001 -0.00031 -0.00030 2.07328 R11 2.08298 0.00046 -0.00001 0.00003 0.00002 2.08301 R12 2.92757 -0.00352 0.00014 -0.00767 -0.00756 2.92001 R13 2.07358 -0.00016 0.00001 -0.00031 -0.00030 2.07328 R14 2.08298 0.00046 -0.00001 0.00003 0.00002 2.08300 A1 2.10492 0.00015 0.00009 -0.00060 -0.00051 2.10442 A2 2.07181 -0.00024 -0.00005 -0.00012 -0.00018 2.07164 A3 2.10642 0.00008 -0.00004 0.00075 0.00070 2.10712 A4 2.10494 0.00015 0.00009 -0.00061 -0.00051 2.10443 A5 2.07180 -0.00023 -0.00005 -0.00012 -0.00017 2.07163 A6 2.10641 0.00008 -0.00004 0.00075 0.00070 2.10711 A7 2.11372 -0.00104 -0.00010 -0.00063 -0.00076 2.11296 A8 2.11352 0.00003 0.00025 -0.00498 -0.00479 2.10873 A9 2.05593 0.00101 -0.00015 0.00566 0.00547 2.06141 A10 2.11373 -0.00104 -0.00010 -0.00063 -0.00076 2.11296 A11 2.11352 0.00003 0.00025 -0.00498 -0.00480 2.10872 A12 2.05594 0.00101 -0.00015 0.00566 0.00547 2.06141 A13 1.90275 0.00135 0.00001 0.00343 0.00345 1.90620 A14 1.90512 0.00028 -0.00014 0.00019 0.00005 1.90517 A15 1.96622 -0.00011 0.00033 -0.00611 -0.00588 1.96033 A16 1.83556 0.00056 -0.00007 0.00840 0.00831 1.84387 A17 1.92328 -0.00129 -0.00011 -0.00110 -0.00117 1.92210 A18 1.92620 -0.00071 -0.00004 -0.00373 -0.00377 1.92244 A19 1.96621 -0.00011 0.00033 -0.00611 -0.00588 1.96033 A20 1.90274 0.00135 0.00001 0.00343 0.00345 1.90619 A21 1.90512 0.00028 -0.00014 0.00019 0.00005 1.90517 A22 1.92327 -0.00129 -0.00011 -0.00110 -0.00117 1.92210 A23 1.92621 -0.00071 -0.00004 -0.00372 -0.00376 1.92245 A24 1.83557 0.00056 -0.00007 0.00839 0.00831 1.84388 D1 -0.28360 0.00115 0.00144 -0.00085 0.00060 -0.28300 D2 2.84956 0.00139 0.00165 0.00193 0.00359 2.85315 D3 2.84954 0.00139 0.00165 0.00193 0.00359 2.85313 D4 -0.30049 0.00163 0.00186 0.00472 0.00658 -0.29391 D5 -3.12426 0.00010 0.00002 0.00665 0.00664 -3.11762 D6 0.02028 -0.00065 -0.00024 -0.01083 -0.01105 0.00923 D7 0.02596 -0.00014 -0.00020 0.00381 0.00359 0.02955 D8 -3.11269 -0.00089 -0.00046 -0.01367 -0.01410 -3.12679 D9 -3.12422 0.00010 0.00002 0.00664 0.00664 -3.11758 D10 0.02032 -0.00065 -0.00024 -0.01084 -0.01106 0.00926 D11 0.02597 -0.00014 -0.00020 0.00381 0.00359 0.02957 D12 -3.11267 -0.00089 -0.00046 -0.01367 -0.01410 -3.12677 D13 0.44846 0.00039 -0.00188 0.03225 0.03036 0.47882 D14 2.58917 -0.00037 -0.00180 0.02916 0.02735 2.61652 D15 -1.69774 0.00117 -0.00195 0.04107 0.03913 -1.65861 D16 -2.69028 -0.00033 -0.00214 0.01533 0.01319 -2.67710 D17 -0.54957 -0.00109 -0.00205 0.01225 0.01017 -0.53939 D18 1.44671 0.00045 -0.00220 0.02416 0.02195 1.46866 D19 2.58923 -0.00037 -0.00180 0.02916 0.02734 2.61657 D20 -1.69769 0.00117 -0.00195 0.04106 0.03912 -1.65856 D21 0.44850 0.00039 -0.00189 0.03224 0.03036 0.47885 D22 -0.54952 -0.00109 -0.00205 0.01225 0.01017 -0.53934 D23 1.44676 0.00045 -0.00220 0.02416 0.02195 1.46871 D24 -2.69025 -0.00033 -0.00214 0.01533 0.01318 -2.67706 D25 -0.65354 0.00024 0.00285 -0.04123 -0.03839 -0.69194 D26 -2.78270 -0.00049 0.00269 -0.04060 -0.03791 -2.82061 D27 1.48082 0.00000 0.00287 -0.04799 -0.04513 1.43569 D28 -2.78272 -0.00049 0.00269 -0.04060 -0.03791 -2.82063 D29 1.37131 -0.00121 0.00254 -0.03998 -0.03744 1.33387 D30 -0.64836 -0.00072 0.00271 -0.04736 -0.04465 -0.69301 D31 1.48081 0.00000 0.00287 -0.04799 -0.04513 1.43568 D32 -0.64835 -0.00072 0.00271 -0.04736 -0.04465 -0.69300 D33 -2.66801 -0.00023 0.00288 -0.05475 -0.05187 -2.71988 Item Value Threshold Converged? Maximum Force 0.003524 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.051269 0.001800 NO RMS Displacement 0.017244 0.001200 NO Predicted change in Energy=-1.925150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259784 0.706216 0.198679 2 6 0 1.259774 -0.706134 -0.198969 3 6 0 0.114856 -1.408054 -0.227009 4 6 0 0.114829 1.408063 0.226996 5 1 0 2.204330 1.171451 0.474798 6 1 0 2.204284 -1.171317 -0.475301 7 1 0 0.108680 -2.461104 -0.499111 8 1 0 0.108646 2.461106 0.499127 9 6 0 -1.197960 0.760311 -0.136938 10 1 0 -2.007310 1.244902 0.423264 11 1 0 -1.414658 0.954422 -1.200133 12 6 0 -1.197893 -0.760380 0.137200 13 1 0 -2.007324 -1.245010 -0.422852 14 1 0 -1.414369 -0.954516 1.200434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467261 0.000000 3 C 2.441763 1.343249 0.000000 4 C 1.343247 2.441756 2.852479 0.000000 5 H 1.088509 2.207141 3.392975 2.117405 0.000000 6 H 2.207138 1.088510 2.117405 3.392970 2.528092 7 H 3.441492 2.120148 1.087654 3.936715 4.305311 8 H 2.120148 3.441489 3.936714 1.087655 2.460833 9 C 2.481144 2.862650 2.536416 1.508459 3.481212 10 H 3.318814 3.855847 3.458992 2.137433 4.212596 11 H 3.028353 3.303387 2.977864 2.140518 3.993691 12 C 2.862667 2.481145 1.508457 2.536424 3.926966 13 H 3.855850 3.318801 2.137425 3.458993 4.937923 14 H 3.303429 3.028377 2.140519 2.977887 4.259257 6 7 8 9 10 6 H 0.000000 7 H 2.460828 0.000000 8 H 4.305312 5.022413 0.000000 9 C 3.926951 3.495138 2.237075 0.000000 10 H 4.937921 4.366082 2.441757 1.097134 0.000000 11 H 4.259212 3.804972 2.734599 1.102279 1.752436 12 C 3.481212 2.237072 3.495140 1.545202 2.181317 13 H 4.212579 2.441756 4.366082 2.181313 2.629748 14 H 3.993712 2.734582 3.804981 2.185413 2.406868 11 12 13 14 11 H 0.000000 12 C 2.185404 0.000000 13 H 2.406849 1.097134 0.000000 14 H 3.067046 1.102279 1.752438 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.262160 0.725355 0.107997 2 6 0 1.261825 -0.725920 -0.108004 3 6 0 0.116732 -1.425482 -0.047259 4 6 0 0.117380 1.425430 0.047273 5 1 0 2.206800 1.221523 0.323225 6 1 0 2.206240 -1.222519 -0.323235 7 1 0 0.110311 -2.504472 -0.184121 8 1 0 0.111440 2.504420 0.184163 9 6 0 -1.195543 0.737200 -0.232047 10 1 0 -2.004817 1.288887 0.262342 11 1 0 -1.412103 0.795466 -1.311272 12 6 0 -1.195884 -0.736663 0.232043 13 1 0 -2.005390 -1.287980 -0.262376 14 1 0 -1.412497 -0.794845 1.311261 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0427196 5.0398407 2.6671917 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4533720609 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001405 0.000000 -0.000027 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418360162 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0101 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 -0.000251625 0.001185393 0.000400410 2 6 -0.000249900 -0.001186980 -0.000400462 3 6 0.002085036 0.000859183 -0.002541495 4 6 0.002083625 -0.000858135 0.002541102 5 1 -0.000045836 0.000190741 -0.002019203 6 1 -0.000045695 -0.000190894 0.002019521 7 1 0.000739952 -0.000259820 0.000109328 8 1 0.000739898 0.000259642 -0.000110163 9 6 -0.001963645 -0.000364796 0.001030219 10 1 -0.001109968 -0.001425645 -0.000711826 11 1 0.000546090 -0.000632758 -0.000700778 12 6 -0.001963169 0.000365516 -0.001030229 13 1 -0.001110649 0.001425479 0.000712485 14 1 0.000545887 0.000633073 0.000701090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541495 RMS 0.001153160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002718978 RMS 0.000778515 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -3.24D-04 DEPred=-1.93D-04 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.1657D+00 4.8077D-01 Trust test= 1.68D+00 RLast= 1.60D-01 DXMaxT set to 6.93D-01 ITU= 1 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00909 0.01063 0.01351 0.01692 Eigenvalues --- 0.02111 0.02347 0.03663 0.04290 0.05303 Eigenvalues --- 0.05782 0.09233 0.09264 0.09976 0.12048 Eigenvalues --- 0.15790 0.15998 0.16000 0.16124 0.19922 Eigenvalues --- 0.20663 0.21994 0.25207 0.26664 0.29913 Eigenvalues --- 0.33840 0.33840 0.33946 0.34203 0.34952 Eigenvalues --- 0.35047 0.35110 0.35180 0.35279 0.54177 Eigenvalues --- 0.57303 RFO step: Lambda=-5.53928226D-04 EMin= 1.09670557D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02816776 RMS(Int)= 0.00070948 Iteration 2 RMS(Cart)= 0.00075353 RMS(Int)= 0.00025960 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00025960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77272 0.00013 0.00141 -0.00029 0.00104 2.77376 R2 2.53837 -0.00082 -0.00209 -0.00105 -0.00316 2.53521 R3 2.05698 -0.00047 -0.00004 -0.00138 -0.00142 2.05556 R4 2.53837 -0.00083 -0.00209 -0.00105 -0.00316 2.53521 R5 2.05699 -0.00047 -0.00004 -0.00138 -0.00142 2.05556 R6 2.05537 0.00022 -0.00073 0.00093 0.00020 2.05557 R7 2.85057 0.00272 0.00355 0.00594 0.00956 2.86013 R8 2.05537 0.00022 -0.00073 0.00093 0.00020 2.05557 R9 2.85057 0.00272 0.00355 0.00593 0.00955 2.86013 R10 2.07328 -0.00017 -0.00060 -0.00051 -0.00111 2.07217 R11 2.08301 0.00046 0.00004 0.00016 0.00020 2.08320 R12 2.92001 -0.00199 -0.01512 0.00624 -0.00891 2.91110 R13 2.07328 -0.00017 -0.00060 -0.00051 -0.00111 2.07217 R14 2.08300 0.00046 0.00004 0.00016 0.00020 2.08320 A1 2.10442 0.00010 -0.00101 0.00625 0.00477 2.10918 A2 2.07164 -0.00022 -0.00035 -0.00431 -0.00454 2.06710 A3 2.10712 0.00011 0.00140 -0.00186 -0.00034 2.10678 A4 2.10443 0.00010 -0.00102 0.00624 0.00475 2.10918 A5 2.07163 -0.00021 -0.00034 -0.00431 -0.00453 2.06711 A6 2.10711 0.00011 0.00140 -0.00185 -0.00033 2.10678 A7 2.11296 -0.00082 -0.00153 -0.00657 -0.00861 2.10435 A8 2.10873 0.00019 -0.00959 0.00985 -0.00064 2.10809 A9 2.06141 0.00063 0.01094 -0.00363 0.00674 2.06814 A10 2.11296 -0.00082 -0.00152 -0.00658 -0.00861 2.10436 A11 2.10872 0.00019 -0.00959 0.00985 -0.00064 2.10808 A12 2.06141 0.00063 0.01094 -0.00363 0.00674 2.06815 A13 1.90620 0.00133 0.00690 0.01311 0.02001 1.92621 A14 1.90517 0.00008 0.00010 -0.01454 -0.01439 1.89078 A15 1.96033 -0.00017 -0.01177 0.01420 0.00203 1.96236 A16 1.84387 0.00020 0.01663 -0.00365 0.01296 1.85683 A17 1.92210 -0.00099 -0.00234 -0.00466 -0.00686 1.91524 A18 1.92244 -0.00040 -0.00753 -0.00554 -0.01324 1.90919 A19 1.96033 -0.00017 -0.01176 0.01421 0.00203 1.96236 A20 1.90619 0.00133 0.00690 0.01311 0.02002 1.92621 A21 1.90517 0.00008 0.00010 -0.01455 -0.01440 1.89078 A22 1.92210 -0.00099 -0.00234 -0.00466 -0.00686 1.91524 A23 1.92245 -0.00040 -0.00753 -0.00555 -0.01325 1.90920 A24 1.84388 0.00020 0.01662 -0.00365 0.01295 1.85683 D1 -0.28300 0.00099 0.00121 0.07215 0.07337 -0.20963 D2 2.85315 0.00119 0.00718 0.08818 0.09529 2.94844 D3 2.85313 0.00119 0.00719 0.08819 0.09531 2.94844 D4 -0.29391 0.00138 0.01316 0.10422 0.11724 -0.17667 D5 -3.11762 -0.00003 0.01328 0.00027 0.01318 -3.10444 D6 0.00923 -0.00052 -0.02211 -0.02866 -0.05067 -0.04144 D7 0.02955 -0.00023 0.00719 -0.01610 -0.00925 0.02030 D8 -3.12679 -0.00072 -0.02820 -0.04503 -0.07310 3.08330 D9 -3.11758 -0.00003 0.01327 0.00024 0.01315 -3.10443 D10 0.00926 -0.00052 -0.02211 -0.02869 -0.05070 -0.04144 D11 0.02957 -0.00023 0.00719 -0.01611 -0.00926 0.02031 D12 -3.12677 -0.00072 -0.02820 -0.04504 -0.07311 3.08330 D13 0.47882 0.00019 0.06072 -0.04845 0.01218 0.49100 D14 2.61652 -0.00024 0.05470 -0.03552 0.01919 2.63572 D15 -1.65861 0.00076 0.07825 -0.04066 0.03759 -1.62102 D16 -2.67710 -0.00030 0.02637 -0.07658 -0.05050 -2.72759 D17 -0.53939 -0.00073 0.02035 -0.06365 -0.04348 -0.58288 D18 1.46866 0.00027 0.04391 -0.06879 -0.02509 1.44357 D19 2.61657 -0.00024 0.05469 -0.03555 0.01915 2.63572 D20 -1.65856 0.00076 0.07825 -0.04070 0.03755 -1.62102 D21 0.47885 0.00019 0.06071 -0.04848 0.01215 0.49100 D22 -0.53934 -0.00073 0.02034 -0.06368 -0.04353 -0.58287 D23 1.46871 0.00027 0.04390 -0.06882 -0.02513 1.44358 D24 -2.67706 -0.00030 0.02637 -0.07660 -0.05052 -2.72759 D25 -0.69194 0.00045 -0.07678 0.08622 0.00922 -0.68272 D26 -2.82061 -0.00043 -0.07583 0.06296 -0.01297 -2.83358 D27 1.43569 0.00016 -0.09026 0.07340 -0.01698 1.41871 D28 -2.82063 -0.00043 -0.07583 0.06297 -0.01295 -2.83358 D29 1.33387 -0.00131 -0.07487 0.03971 -0.03514 1.29874 D30 -0.69301 -0.00072 -0.08930 0.05016 -0.03915 -0.73216 D31 1.43568 0.00016 -0.09026 0.07341 -0.01697 1.41871 D32 -0.69300 -0.00072 -0.08930 0.05015 -0.03916 -0.73216 D33 -2.71988 -0.00014 -0.10373 0.06060 -0.04317 -2.76305 Item Value Threshold Converged? Maximum Force 0.002719 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.131876 0.001800 NO RMS Displacement 0.028071 0.001200 NO Predicted change in Energy=-5.580794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258045 0.708974 0.189664 2 6 0 1.258047 -0.708901 -0.189941 3 6 0 0.112585 -1.404587 -0.251316 4 6 0 0.112559 1.404597 0.251289 5 1 0 2.210842 1.187525 0.405033 6 1 0 2.210823 -1.187400 -0.405516 7 1 0 0.121119 -2.463608 -0.499556 8 1 0 0.121086 2.463617 0.499533 9 6 0 -1.205706 0.760692 -0.120584 10 1 0 -2.027721 1.224182 0.437879 11 1 0 -1.401469 0.962070 -1.186593 12 6 0 -1.205636 -0.760758 0.120843 13 1 0 -2.027745 -1.224293 -0.437444 14 1 0 -1.401158 -0.962155 1.186893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467811 0.000000 3 C 2.444112 1.341577 0.000000 4 C 1.341577 2.444116 2.853791 0.000000 5 H 1.087757 2.204142 3.398899 2.115077 0.000000 6 H 2.204145 1.087757 2.115077 3.398905 2.509433 7 H 3.439899 2.113637 1.087760 3.940412 4.303021 8 H 2.113638 3.439902 3.940412 1.087760 2.450392 9 C 2.483747 2.869598 2.538388 1.513513 3.482995 10 H 3.335162 3.863578 3.459237 2.155959 4.238848 11 H 3.005188 3.295221 2.961109 2.134388 3.953845 12 C 2.869595 2.483749 1.513514 2.538389 3.943209 13 H 3.863574 3.335163 2.155960 3.459237 4.948965 14 H 3.295224 3.005192 2.134387 2.961116 4.275392 6 7 8 9 10 6 H 0.000000 7 H 2.450391 0.000000 8 H 4.303026 5.027497 0.000000 9 C 3.943211 3.507163 2.246079 0.000000 10 H 4.948969 4.369907 2.481405 1.096545 0.000000 11 H 4.275389 3.811241 2.723203 1.102384 1.760625 12 C 3.482997 2.246079 3.507163 1.540487 2.171710 13 H 4.238849 2.481405 4.369907 2.171708 2.600235 14 H 3.953847 2.723196 3.811247 2.171612 2.394508 11 12 13 14 11 H 0.000000 12 C 2.171606 0.000000 13 H 2.394499 1.096545 0.000000 14 H 3.055499 1.102384 1.760624 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.262910 0.727885 0.094064 2 6 0 1.262949 -0.727821 -0.094065 3 6 0 0.117492 -1.425512 -0.062723 4 6 0 0.117418 1.425520 0.062723 5 1 0 2.215683 1.230790 0.244142 6 1 0 2.215748 -1.230679 -0.244142 7 1 0 0.126050 -2.508107 -0.168260 8 1 0 0.125921 2.508114 0.168265 9 6 0 -1.200807 0.737954 -0.220577 10 1 0 -2.022883 1.271431 0.271362 11 1 0 -1.396450 0.796113 -1.303902 12 6 0 -1.200769 -0.738015 0.220577 13 1 0 -2.022817 -1.271533 -0.271366 14 1 0 -1.396411 -0.796192 1.303901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0511729 5.0290369 2.6586300 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3865745855 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.37D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 -0.000001 -0.000126 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418808518 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0101 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 0.001096970 -0.001300522 0.000296162 2 6 0.001095688 0.001301392 -0.000296374 3 6 -0.001154700 -0.000423053 0.000546897 4 6 -0.001154241 0.000421640 -0.000546600 5 1 -0.000038107 0.000039147 0.000108703 6 1 -0.000038136 -0.000038797 -0.000108559 7 1 -0.000375803 -0.000135961 -0.000203817 8 1 -0.000375666 0.000135977 0.000203759 9 6 0.001366990 0.000363186 0.000514098 10 1 -0.000494856 0.000041039 -0.001009231 11 1 -0.000400587 0.000801762 -0.000286055 12 6 0.001367446 -0.000363456 -0.000514477 13 1 -0.000494523 -0.000041099 0.001009283 14 1 -0.000400473 -0.000801255 0.000286212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367446 RMS 0.000669889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001304341 RMS 0.000374190 Search for a local minimum. Step number 10 out of a maximum of 81 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 8 9 10 DE= -4.48D-04 DEPred=-5.58D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.1657D+00 8.3474D-01 Trust test= 8.03D-01 RLast= 2.78D-01 DXMaxT set to 8.35D-01 ITU= 1 1 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00915 0.01165 0.01346 0.01719 Eigenvalues --- 0.02127 0.02349 0.03673 0.04287 0.05361 Eigenvalues --- 0.06025 0.09100 0.09226 0.10097 0.12036 Eigenvalues --- 0.15921 0.15948 0.15999 0.16140 0.19957 Eigenvalues --- 0.20657 0.22000 0.25232 0.26849 0.30504 Eigenvalues --- 0.33840 0.33840 0.33975 0.34097 0.35020 Eigenvalues --- 0.35047 0.35097 0.35180 0.35268 0.54213 Eigenvalues --- 0.58131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.17313013D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86797 0.13203 Iteration 1 RMS(Cart)= 0.06783746 RMS(Int)= 0.00234276 Iteration 2 RMS(Cart)= 0.00283332 RMS(Int)= 0.00065282 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00065282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77376 -0.00042 -0.00014 0.00061 0.00099 2.77475 R2 2.53521 0.00130 0.00042 0.00420 0.00492 2.54013 R3 2.05556 0.00001 0.00019 -0.00003 0.00016 2.05572 R4 2.53521 0.00130 0.00042 0.00420 0.00492 2.54013 R5 2.05556 0.00001 0.00019 -0.00003 0.00016 2.05572 R6 2.05557 0.00018 -0.00003 0.00000 -0.00002 2.05555 R7 2.86013 -0.00052 -0.00126 -0.00044 -0.00191 2.85821 R8 2.05557 0.00018 -0.00003 0.00000 -0.00002 2.05555 R9 2.86013 -0.00052 -0.00126 -0.00044 -0.00191 2.85822 R10 2.07217 -0.00013 0.00015 -0.00131 -0.00117 2.07100 R11 2.08320 0.00049 -0.00003 0.00221 0.00218 2.08538 R12 2.91110 0.00108 0.00118 -0.00851 -0.00794 2.90316 R13 2.07217 -0.00013 0.00015 -0.00131 -0.00117 2.07101 R14 2.08320 0.00049 -0.00003 0.00221 0.00218 2.08538 A1 2.10918 -0.00014 -0.00063 -0.00433 -0.00568 2.10350 A2 2.06710 0.00014 0.00060 0.00178 0.00275 2.06985 A3 2.10678 -0.00001 0.00004 0.00247 0.00289 2.10967 A4 2.10918 -0.00014 -0.00063 -0.00433 -0.00568 2.10350 A5 2.06711 0.00014 0.00060 0.00178 0.00275 2.06985 A6 2.10678 -0.00001 0.00004 0.00247 0.00289 2.10967 A7 2.10435 0.00031 0.00114 0.00434 0.00628 2.11063 A8 2.10809 0.00012 0.00008 -0.01508 -0.01632 2.09176 A9 2.06814 -0.00041 -0.00089 0.01026 0.01014 2.07829 A10 2.10436 0.00030 0.00114 0.00434 0.00627 2.11063 A11 2.10808 0.00012 0.00008 -0.01508 -0.01632 2.09176 A12 2.06815 -0.00042 -0.00089 0.01026 0.01014 2.07829 A13 1.92621 0.00019 -0.00264 0.01611 0.01429 1.94050 A14 1.89078 -0.00007 0.00190 0.00171 0.00436 1.89514 A15 1.96236 -0.00008 -0.00027 -0.02206 -0.02490 1.93746 A16 1.85683 -0.00056 -0.00171 -0.00094 -0.00305 1.85378 A17 1.91524 -0.00004 0.00091 0.00523 0.00724 1.92249 A18 1.90919 0.00053 0.00175 0.00095 0.00310 1.91229 A19 1.96236 -0.00008 -0.00027 -0.02205 -0.02490 1.93746 A20 1.92621 0.00019 -0.00264 0.01611 0.01429 1.94050 A21 1.89078 -0.00007 0.00190 0.00171 0.00436 1.89514 A22 1.91524 -0.00004 0.00091 0.00523 0.00724 1.92248 A23 1.90920 0.00053 0.00175 0.00095 0.00309 1.91229 A24 1.85683 -0.00056 -0.00171 -0.00094 -0.00305 1.85378 D1 -0.20963 -0.00031 -0.00969 -0.04565 -0.05499 -0.26462 D2 2.94844 -0.00020 -0.01258 -0.04013 -0.05256 2.89588 D3 2.94844 -0.00020 -0.01258 -0.04013 -0.05256 2.89588 D4 -0.17667 -0.00010 -0.01548 -0.03461 -0.05013 -0.22681 D5 -3.10444 -0.00001 -0.00174 0.00331 0.00131 -3.10313 D6 -0.04144 0.00010 0.00669 -0.00345 0.00319 -0.03825 D7 0.02030 -0.00011 0.00122 -0.00234 -0.00118 0.01912 D8 3.08330 0.00000 0.00965 -0.00910 0.00070 3.08400 D9 -3.10443 -0.00001 -0.00174 0.00331 0.00131 -3.10312 D10 -0.04144 0.00010 0.00669 -0.00345 0.00319 -0.03825 D11 0.02031 -0.00011 0.00122 -0.00235 -0.00118 0.01913 D12 3.08330 0.00000 0.00965 -0.00910 0.00070 3.08400 D13 0.49100 0.00013 -0.00161 0.09191 0.08972 0.58072 D14 2.63572 0.00016 -0.00253 0.09482 0.09167 2.72739 D15 -1.62102 -0.00044 -0.00496 0.10355 0.09856 -1.52246 D16 -2.72759 0.00027 0.00667 0.08506 0.09143 -2.63617 D17 -0.58288 0.00030 0.00574 0.08797 0.09338 -0.48950 D18 1.44357 -0.00030 0.00331 0.09670 0.10027 1.54383 D19 2.63572 0.00016 -0.00253 0.09482 0.09168 2.72740 D20 -1.62102 -0.00044 -0.00496 0.10355 0.09856 -1.52246 D21 0.49100 0.00013 -0.00160 0.09191 0.08972 0.58072 D22 -0.58287 0.00030 0.00575 0.08796 0.09338 -0.48949 D23 1.44358 -0.00030 0.00332 0.09669 0.10026 1.54384 D24 -2.72759 0.00027 0.00667 0.08505 0.09143 -2.63616 D25 -0.68272 -0.00029 -0.00122 -0.13199 -0.13301 -0.81573 D26 -2.83358 -0.00044 0.00171 -0.14113 -0.13917 -2.97275 D27 1.41871 -0.00006 0.00224 -0.14352 -0.14144 1.27727 D28 -2.83358 -0.00044 0.00171 -0.14113 -0.13917 -2.97275 D29 1.29874 -0.00060 0.00464 -0.15027 -0.14532 1.15342 D30 -0.73216 -0.00021 0.00517 -0.15266 -0.14760 -0.87976 D31 1.41871 -0.00006 0.00224 -0.14352 -0.14144 1.27726 D32 -0.73216 -0.00021 0.00517 -0.15266 -0.14760 -0.87976 D33 -2.76305 0.00017 0.00570 -0.15505 -0.14988 -2.91293 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.238586 0.001800 NO RMS Displacement 0.068482 0.001200 NO Predicted change in Energy=-1.856864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247238 0.700855 0.218624 2 6 0 1.247230 -0.700781 -0.218898 3 6 0 0.099437 -1.397983 -0.276369 4 6 0 0.099418 1.397992 0.276346 5 1 0 2.196280 1.165662 0.476832 6 1 0 2.196242 -1.165535 -0.477313 7 1 0 0.096136 -2.446644 -0.565326 8 1 0 0.096120 2.446650 0.565309 9 6 0 -1.196753 0.751435 -0.159049 10 1 0 -2.059162 1.236998 0.311629 11 1 0 -1.315499 0.898908 -1.246222 12 6 0 -1.196676 -0.751502 0.159306 13 1 0 -2.059158 -1.237112 -0.311190 14 1 0 -1.315182 -0.898987 1.246504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 C 2.442864 1.344181 0.000000 4 C 1.344181 2.442864 2.850082 0.000000 5 H 1.087841 2.206432 3.396518 2.119198 0.000000 6 H 2.206433 1.087841 2.119198 3.396519 2.518903 7 H 3.441854 2.119685 1.087748 3.935688 4.306442 8 H 2.119685 3.441854 3.935688 1.087748 2.461591 9 C 2.473517 2.843513 2.512742 1.512502 3.476867 10 H 3.350878 3.868938 3.456649 2.164863 4.259245 11 H 2.958483 3.190922 2.866770 2.137590 3.920799 12 C 2.843514 2.473518 1.512502 2.512744 3.910050 13 H 3.868937 3.350877 2.164862 3.456649 4.950056 14 H 3.190929 2.958487 2.137589 2.866777 4.145544 6 7 8 9 10 6 H 0.000000 7 H 2.461591 0.000000 8 H 4.306443 5.022216 0.000000 9 C 3.910049 3.473375 2.251659 0.000000 10 H 4.950057 4.357015 2.484523 1.095929 0.000000 11 H 4.145536 3.694463 2.769443 1.103537 1.759045 12 C 3.476867 2.251658 3.473375 1.536284 2.172836 13 H 4.259243 2.484521 4.357015 2.172835 2.551299 14 H 3.920803 2.769438 3.694468 2.171059 2.447433 11 12 13 14 11 H 0.000000 12 C 2.171056 0.000000 13 H 2.447427 1.095929 0.000000 14 H 3.073453 1.103537 1.759045 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.255545 0.725238 0.113950 2 6 0 1.255507 -0.725303 -0.113951 3 6 0 0.107682 -1.423372 -0.069000 4 6 0 0.107758 1.423367 0.069002 5 1 0 2.204586 1.222764 0.301535 6 1 0 2.204521 -1.222881 -0.301535 7 1 0 0.104354 -2.503010 -0.201538 8 1 0 0.104486 2.503005 0.201544 9 6 0 -1.188403 0.720153 -0.267333 10 1 0 -2.050835 1.269346 0.127202 11 1 0 -1.307027 0.707101 -1.364398 12 6 0 -1.188442 -0.720091 0.267332 13 1 0 -2.050901 -1.269237 -0.127208 14 1 0 -1.307070 -0.707038 1.364397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0648217 5.0596822 2.6984653 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.8838285257 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.49D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004505 0.000000 0.000026 Ang= 0.52 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418752136 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0102 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 -0.000093904 -0.000560002 0.000097986 2 6 -0.000094444 0.000559953 -0.000097922 3 6 0.000652414 -0.000187823 0.001116888 4 6 0.000651827 0.000187477 -0.001117123 5 1 -0.000062476 0.000023164 -0.000008552 6 1 -0.000062332 -0.000023163 0.000008583 7 1 -0.000002076 -0.000007895 0.000009355 8 1 -0.000002146 0.000008041 -0.000009422 9 6 -0.000305945 0.000443769 0.001723945 10 1 0.000024076 0.000218083 0.000315649 11 1 -0.000211340 -0.000138330 -0.000066231 12 6 -0.000306305 -0.000443781 -0.001723892 13 1 0.000024005 -0.000218087 -0.000315597 14 1 -0.000211355 0.000138594 0.000066334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723945 RMS 0.000512854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757105 RMS 0.000215339 Search for a local minimum. Step number 11 out of a maximum of 81 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 10 11 DE= 5.64D-05 DEPred=-1.86D-04 R=-3.04D-01 Trust test=-3.04D-01 RLast= 5.52D-01 DXMaxT set to 4.17D-01 ITU= -1 1 1 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00265 0.00921 0.01153 0.01351 0.01721 Eigenvalues --- 0.02119 0.02351 0.03774 0.04582 0.05397 Eigenvalues --- 0.05890 0.08956 0.09009 0.09848 0.11849 Eigenvalues --- 0.15822 0.15947 0.15998 0.16131 0.19536 Eigenvalues --- 0.20166 0.21999 0.25206 0.26605 0.30120 Eigenvalues --- 0.33840 0.33840 0.33963 0.34054 0.34897 Eigenvalues --- 0.35047 0.35091 0.35180 0.35265 0.54072 Eigenvalues --- 0.57508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.67057990D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37975 0.52534 0.09491 Iteration 1 RMS(Cart)= 0.04337554 RMS(Int)= 0.00090926 Iteration 2 RMS(Cart)= 0.00111959 RMS(Int)= 0.00012112 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00012112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77475 -0.00041 -0.00071 -0.00091 -0.00169 2.77306 R2 2.54013 -0.00006 -0.00275 0.00082 -0.00198 2.53815 R3 2.05572 -0.00005 0.00004 -0.00016 -0.00012 2.05560 R4 2.54013 -0.00006 -0.00275 0.00082 -0.00198 2.53815 R5 2.05572 -0.00005 0.00004 -0.00016 -0.00012 2.05560 R6 2.05555 0.00001 0.00000 0.00029 0.00028 2.05583 R7 2.85821 0.00019 0.00028 -0.00047 -0.00016 2.85805 R8 2.05555 0.00001 0.00000 0.00029 0.00028 2.05583 R9 2.85822 0.00019 0.00028 -0.00047 -0.00016 2.85805 R10 2.07100 0.00021 0.00083 -0.00003 0.00080 2.07181 R11 2.08538 0.00007 -0.00137 0.00097 -0.00040 2.08499 R12 2.90316 0.00031 0.00577 0.00163 0.00751 2.91067 R13 2.07101 0.00021 0.00083 -0.00003 0.00080 2.07181 R14 2.08538 0.00007 -0.00137 0.00097 -0.00040 2.08499 A1 2.10350 0.00016 0.00307 0.00032 0.00356 2.10706 A2 2.06985 -0.00003 -0.00128 0.00018 -0.00117 2.06868 A3 2.10967 -0.00013 -0.00176 -0.00056 -0.00240 2.10728 A4 2.10350 0.00016 0.00307 0.00032 0.00356 2.10706 A5 2.06985 -0.00003 -0.00127 0.00018 -0.00117 2.06868 A6 2.10967 -0.00013 -0.00176 -0.00056 -0.00240 2.10728 A7 2.11063 0.00001 -0.00308 0.00051 -0.00266 2.10797 A8 2.09176 0.00001 0.01019 0.00048 0.01096 2.10273 A9 2.07829 -0.00001 -0.00693 -0.00088 -0.00788 2.07041 A10 2.11063 0.00001 -0.00307 0.00050 -0.00266 2.10797 A11 2.09176 0.00001 0.01018 0.00048 0.01096 2.10272 A12 2.07829 -0.00001 -0.00693 -0.00088 -0.00788 2.07041 A13 1.94050 0.00007 -0.01076 0.00329 -0.00762 1.93288 A14 1.89514 -0.00015 -0.00134 -0.00139 -0.00286 1.89228 A15 1.93746 0.00010 0.01525 0.00124 0.01696 1.95442 A16 1.85378 0.00006 0.00066 -0.00407 -0.00334 1.85044 A17 1.92249 0.00025 -0.00384 0.00036 -0.00371 1.91877 A18 1.91229 -0.00034 -0.00066 0.00028 -0.00042 1.91187 A19 1.93746 0.00010 0.01525 0.00124 0.01696 1.95441 A20 1.94050 0.00007 -0.01076 0.00329 -0.00762 1.93288 A21 1.89514 -0.00015 -0.00134 -0.00138 -0.00286 1.89228 A22 1.92248 0.00025 -0.00384 0.00036 -0.00371 1.91877 A23 1.91229 -0.00034 -0.00066 0.00027 -0.00042 1.91187 A24 1.85378 0.00006 0.00066 -0.00407 -0.00334 1.85044 D1 -0.26462 0.00011 0.02714 -0.00067 0.02642 -0.23820 D2 2.89588 0.00007 0.02356 0.00317 0.02671 2.92259 D3 2.89588 0.00007 0.02356 0.00317 0.02671 2.92259 D4 -0.22681 0.00003 0.01997 0.00701 0.02701 -0.19980 D5 -3.10313 -0.00009 -0.00206 0.00031 -0.00167 -3.10480 D6 -0.03825 0.00010 0.00283 0.00198 0.00482 -0.03343 D7 0.01912 -0.00005 0.00161 -0.00361 -0.00195 0.01717 D8 3.08400 0.00014 0.00650 -0.00194 0.00453 3.08853 D9 -3.10312 -0.00009 -0.00206 0.00031 -0.00167 -3.10479 D10 -0.03825 0.00010 0.00283 0.00198 0.00482 -0.03343 D11 0.01913 -0.00005 0.00161 -0.00361 -0.00196 0.01717 D12 3.08400 0.00014 0.00650 -0.00194 0.00453 3.08853 D13 0.58072 -0.00054 -0.05680 -0.00458 -0.06128 0.51943 D14 2.72739 -0.00010 -0.05868 -0.00089 -0.05945 2.66794 D15 -1.52246 -0.00008 -0.06470 -0.00478 -0.06946 -1.59193 D16 -2.63617 -0.00035 -0.05191 -0.00288 -0.05473 -2.69090 D17 -0.48950 0.00009 -0.05379 0.00081 -0.05290 -0.54240 D18 1.54383 0.00011 -0.05981 -0.00309 -0.06290 1.48093 D19 2.72740 -0.00010 -0.05868 -0.00089 -0.05946 2.66794 D20 -1.52246 -0.00008 -0.06470 -0.00479 -0.06946 -1.59192 D21 0.58072 -0.00054 -0.05680 -0.00458 -0.06128 0.51944 D22 -0.48949 0.00009 -0.05379 0.00080 -0.05290 -0.54239 D23 1.54384 0.00011 -0.05980 -0.00310 -0.06291 1.48094 D24 -2.63616 -0.00035 -0.05191 -0.00288 -0.05473 -2.69089 D25 -0.81573 0.00076 0.08163 0.00547 0.08712 -0.72861 D26 -2.97275 0.00043 0.08755 0.00015 0.08768 -2.88507 D27 1.27727 0.00041 0.08934 0.00471 0.09411 1.37137 D28 -2.97275 0.00043 0.08755 0.00015 0.08768 -2.88507 D29 1.15342 0.00009 0.09347 -0.00517 0.08825 1.24166 D30 -0.87976 0.00008 0.09526 -0.00061 0.09467 -0.78508 D31 1.27726 0.00041 0.08934 0.00471 0.09411 1.37137 D32 -0.87976 0.00008 0.09527 -0.00061 0.09467 -0.78508 D33 -2.91293 0.00007 0.09706 0.00395 0.10110 -2.81183 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.148065 0.001800 NO RMS Displacement 0.043283 0.001200 NO Predicted change in Energy=-1.866582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255209 0.705583 0.201232 2 6 0 1.255206 -0.705509 -0.201507 3 6 0 0.108813 -1.403088 -0.257803 4 6 0 0.108789 1.403096 0.257778 5 1 0 2.206168 1.178992 0.435358 6 1 0 2.206141 -1.178865 -0.435840 7 1 0 0.111595 -2.458103 -0.523243 8 1 0 0.111568 2.458110 0.523220 9 6 0 -1.201678 0.758176 -0.134845 10 1 0 -2.039955 1.231294 0.389979 11 1 0 -1.372463 0.941762 -1.209303 12 6 0 -1.201606 -0.758243 0.135103 13 1 0 -2.039968 -1.231408 -0.389542 14 1 0 -1.372150 -0.941842 1.209597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467440 0.000000 3 C 2.443651 1.343131 0.000000 4 C 1.343131 2.443651 2.853155 0.000000 5 H 1.087775 2.204830 3.398016 2.116780 0.000000 6 H 2.204830 1.087775 2.116780 3.398016 2.513658 7 H 3.441166 2.117296 1.087898 3.939398 4.305185 8 H 2.117296 3.441166 3.939398 1.087898 2.455853 9 C 2.480324 2.860611 2.530527 1.512415 3.480752 10 H 3.342170 3.867705 3.460750 2.159651 4.246688 11 H 2.991663 3.260950 2.932210 2.135243 3.945604 12 C 2.860612 2.480325 1.512415 2.530528 3.931407 13 H 3.867705 3.342170 2.159651 3.460750 4.951784 14 H 3.260954 2.991666 2.135243 2.932213 4.231045 6 7 8 9 10 6 H 0.000000 7 H 2.455852 0.000000 8 H 4.305185 5.026354 0.000000 9 C 3.931406 3.495710 2.246652 0.000000 10 H 4.951785 4.367469 2.480299 1.096352 0.000000 11 H 4.231041 3.772557 2.739215 1.103327 1.757008 12 C 3.480753 2.246651 3.495710 1.540259 2.173947 13 H 4.246687 2.480299 4.367469 2.173946 2.583128 14 H 3.945606 2.739212 3.772559 2.174084 2.416661 11 12 13 14 11 H 0.000000 12 C 2.174083 0.000000 13 H 2.416658 1.096352 0.000000 14 H 3.065785 1.103327 1.757008 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260683 0.726427 0.103120 2 6 0 1.260671 -0.726447 -0.103121 3 6 0 0.114260 -1.425153 -0.063743 4 6 0 0.114282 1.425152 0.063744 5 1 0 2.211634 1.227357 0.270501 6 1 0 2.211615 -1.227392 -0.270502 7 1 0 0.117032 -2.506535 -0.182604 8 1 0 0.117071 2.506533 0.182608 9 6 0 -1.196167 0.732679 -0.237264 10 1 0 -2.034482 1.273061 0.217932 11 1 0 -1.366829 0.767802 -1.326746 12 6 0 -1.196179 -0.732661 0.237263 13 1 0 -2.034501 -1.273028 -0.217935 14 1 0 -1.366844 -0.767783 1.326745 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0532230 5.0387860 2.6713531 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5210931001 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003130 0.000000 -0.000009 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418909366 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0102 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 0.000080023 -0.000218822 -0.000014065 2 6 0.000079787 0.000218857 0.000014087 3 6 -0.000063417 -0.000032229 -0.000009009 4 6 -0.000063447 0.000032048 0.000008934 5 1 -0.000019513 0.000029396 -0.000039181 6 1 -0.000019467 -0.000029374 0.000039216 7 1 -0.000035600 -0.000001205 -0.000031543 8 1 -0.000035606 0.000001251 0.000031515 9 6 0.000234571 -0.000109351 0.000171484 10 1 -0.000123644 -0.000051890 -0.000135474 11 1 -0.000072353 0.000062277 -0.000121716 12 6 0.000234600 0.000109313 -0.000171544 13 1 -0.000123602 0.000051871 0.000135524 14 1 -0.000072331 -0.000062141 0.000121772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234600 RMS 0.000102658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139424 RMS 0.000049057 Search for a local minimum. Step number 12 out of a maximum of 81 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 8 9 10 11 12 DE= -1.57D-04 DEPred=-1.87D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 7.0193D-01 1.0587D+00 Trust test= 8.42D-01 RLast= 3.53D-01 DXMaxT set to 7.02D-01 ITU= 1 -1 1 1 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00290 0.00916 0.01171 0.01348 0.01712 Eigenvalues --- 0.02125 0.02349 0.03693 0.04352 0.05363 Eigenvalues --- 0.05816 0.09043 0.09169 0.10045 0.11985 Eigenvalues --- 0.15828 0.15958 0.15998 0.16140 0.19832 Eigenvalues --- 0.20492 0.21999 0.25219 0.26873 0.30387 Eigenvalues --- 0.33840 0.33840 0.33844 0.33994 0.34848 Eigenvalues --- 0.35047 0.35095 0.35180 0.35262 0.54163 Eigenvalues --- 0.57603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.84064844D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13376 0.02008 -0.12485 -0.02900 Iteration 1 RMS(Cart)= 0.00450578 RMS(Int)= 0.00001421 Iteration 2 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77306 -0.00014 -0.00004 -0.00032 -0.00036 2.77270 R2 2.53815 0.00008 0.00040 -0.00007 0.00033 2.53848 R3 2.05560 -0.00001 -0.00003 -0.00001 -0.00004 2.05556 R4 2.53815 0.00008 0.00040 -0.00007 0.00033 2.53848 R5 2.05560 -0.00001 -0.00003 -0.00001 -0.00004 2.05556 R6 2.05583 0.00001 0.00004 -0.00005 -0.00001 2.05582 R7 2.85805 -0.00004 -0.00004 -0.00026 -0.00030 2.85775 R8 2.05583 0.00001 0.00004 -0.00005 -0.00001 2.05582 R9 2.85805 -0.00004 -0.00004 -0.00026 -0.00030 2.85775 R10 2.07181 0.00001 -0.00010 0.00010 -0.00001 2.07180 R11 2.08499 0.00014 0.00029 0.00025 0.00054 2.08553 R12 2.91067 -0.00011 -0.00048 -0.00073 -0.00121 2.90945 R13 2.07181 0.00001 -0.00010 0.00010 -0.00001 2.07180 R14 2.08499 0.00014 0.00029 0.00025 0.00054 2.08553 A1 2.10706 -0.00001 -0.00026 0.00003 -0.00024 2.10682 A2 2.06868 0.00003 0.00014 0.00017 0.00031 2.06899 A3 2.10728 -0.00002 0.00011 -0.00020 -0.00008 2.10720 A4 2.10706 -0.00001 -0.00026 0.00004 -0.00024 2.10682 A5 2.06868 0.00003 0.00014 0.00017 0.00031 2.06899 A6 2.10728 -0.00002 0.00011 -0.00020 -0.00008 2.10720 A7 2.10797 0.00004 0.00036 0.00017 0.00053 2.10850 A8 2.10273 -0.00001 -0.00106 -0.00012 -0.00122 2.10151 A9 2.07041 -0.00003 0.00070 -0.00001 0.00069 2.07109 A10 2.10797 0.00004 0.00036 0.00017 0.00053 2.10850 A11 2.10272 -0.00001 -0.00106 -0.00012 -0.00122 2.10151 A12 2.07041 -0.00003 0.00070 -0.00001 0.00069 2.07109 A13 1.93288 0.00007 0.00176 0.00028 0.00205 1.93493 A14 1.89228 0.00002 -0.00013 0.00032 0.00020 1.89248 A15 1.95442 0.00000 -0.00150 0.00016 -0.00138 1.95304 A16 1.85044 -0.00006 -0.00054 -0.00023 -0.00077 1.84967 A17 1.91877 -0.00006 0.00042 -0.00032 0.00011 1.91889 A18 1.91187 0.00003 0.00004 -0.00023 -0.00019 1.91168 A19 1.95441 0.00000 -0.00150 0.00016 -0.00138 1.95304 A20 1.93288 0.00007 0.00176 0.00028 0.00205 1.93493 A21 1.89228 0.00002 -0.00013 0.00032 0.00020 1.89248 A22 1.91877 -0.00006 0.00042 -0.00032 0.00011 1.91889 A23 1.91187 0.00003 0.00004 -0.00023 -0.00020 1.91168 A24 1.85044 -0.00006 -0.00054 -0.00023 -0.00077 1.84967 D1 -0.23820 0.00000 -0.00280 0.00025 -0.00255 -0.24075 D2 2.92259 0.00001 -0.00175 -0.00004 -0.00179 2.92080 D3 2.92259 0.00001 -0.00175 -0.00004 -0.00179 2.92080 D4 -0.19980 0.00003 -0.00070 -0.00033 -0.00104 -0.20083 D5 -3.10480 -0.00001 0.00036 -0.00078 -0.00043 -3.10523 D6 -0.03343 0.00000 -0.00033 -0.00009 -0.00042 -0.03385 D7 0.01717 -0.00002 -0.00071 -0.00048 -0.00120 0.01597 D8 3.08853 -0.00001 -0.00141 0.00021 -0.00119 3.08734 D9 -3.10479 -0.00001 0.00036 -0.00078 -0.00043 -3.10523 D10 -0.03343 0.00000 -0.00033 -0.00009 -0.00042 -0.03385 D11 0.01717 -0.00002 -0.00071 -0.00048 -0.00120 0.01597 D12 3.08853 -0.00001 -0.00141 0.00021 -0.00119 3.08734 D13 0.51943 0.00003 0.00596 -0.00009 0.00587 0.52530 D14 2.66794 0.00000 0.00671 -0.00018 0.00652 2.67445 D15 -1.59193 -0.00002 0.00696 -0.00011 0.00684 -1.58508 D16 -2.69090 0.00004 0.00528 0.00060 0.00587 -2.68502 D17 -0.54240 0.00001 0.00603 0.00050 0.00653 -0.53587 D18 1.48093 -0.00001 0.00628 0.00057 0.00685 1.48778 D19 2.66794 0.00000 0.00671 -0.00019 0.00652 2.67446 D20 -1.59192 -0.00002 0.00696 -0.00012 0.00684 -1.58508 D21 0.51944 0.00003 0.00596 -0.00009 0.00586 0.52530 D22 -0.54239 0.00001 0.00603 0.00050 0.00652 -0.53587 D23 1.48094 -0.00001 0.00628 0.00057 0.00685 1.48778 D24 -2.69089 0.00004 0.00528 0.00060 0.00587 -2.68502 D25 -0.72861 -0.00004 -0.00854 0.00012 -0.00843 -0.73704 D26 -2.88507 -0.00008 -0.01006 -0.00012 -0.01018 -2.89525 D27 1.37137 0.00001 -0.00967 0.00047 -0.00920 1.36217 D28 -2.88507 -0.00008 -0.01006 -0.00012 -0.01018 -2.89525 D29 1.24166 -0.00013 -0.01157 -0.00037 -0.01193 1.22973 D30 -0.78508 -0.00004 -0.01118 0.00023 -0.01096 -0.79604 D31 1.37137 0.00001 -0.00966 0.00047 -0.00920 1.36217 D32 -0.78508 -0.00004 -0.01118 0.00022 -0.01096 -0.79604 D33 -2.81183 0.00005 -0.01079 0.00082 -0.00998 -2.82181 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.016187 0.001800 NO RMS Displacement 0.004509 0.001200 NO Predicted change in Energy=-1.921914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254585 0.704994 0.202934 2 6 0 1.254581 -0.704921 -0.203208 3 6 0 0.108049 -1.402592 -0.259720 4 6 0 0.108025 1.402600 0.259694 5 1 0 2.205318 1.177968 0.438755 6 1 0 2.205290 -1.177841 -0.439235 7 1 0 0.110001 -2.456872 -0.528052 8 1 0 0.109976 2.456880 0.528027 9 6 0 -1.200914 0.757457 -0.137030 10 1 0 -2.042716 1.231341 0.381415 11 1 0 -1.366635 0.937552 -1.213165 12 6 0 -1.200841 -0.757524 0.137287 13 1 0 -2.042728 -1.231456 -0.380976 14 1 0 -1.366320 -0.937630 1.213458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467247 0.000000 3 C 2.443464 1.343307 0.000000 4 C 1.343307 2.443464 2.852875 0.000000 5 H 1.087754 2.204833 3.397896 2.116875 0.000000 6 H 2.204833 1.087754 2.116874 3.397896 2.514101 7 H 3.441194 2.117763 1.087893 3.939045 4.305477 8 H 2.117763 3.441194 3.939045 1.087893 2.456429 9 C 2.479476 2.858739 2.528685 1.512257 3.480053 10 H 3.343814 3.868212 3.460412 2.160980 4.248756 11 H 2.988346 3.253999 2.925752 2.135464 3.942776 12 C 2.858739 2.479476 1.512257 2.528686 3.929240 13 H 3.868212 3.343814 2.160980 3.460412 4.952088 14 H 3.253999 2.988347 2.135464 2.925753 4.222856 6 7 8 9 10 6 H 0.000000 7 H 2.456429 0.000000 8 H 4.305477 5.025959 0.000000 9 C 3.929240 3.493324 2.246946 0.000000 10 H 4.952088 4.366261 2.481436 1.096349 0.000000 11 H 4.222855 3.764565 2.742350 1.103614 1.756725 12 C 3.480053 2.246946 3.493324 1.539616 2.173462 13 H 4.248756 2.481436 4.366261 2.173462 2.578102 14 H 3.942776 2.742349 3.764566 2.173590 2.419554 11 12 13 14 11 H 0.000000 12 C 2.173590 0.000000 13 H 2.419553 1.096349 0.000000 14 H 3.066725 1.103614 1.756725 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260196 0.726187 0.104174 2 6 0 1.260193 -0.726192 -0.104174 3 6 0 0.113645 -1.424987 -0.064312 4 6 0 0.113652 1.424987 0.064312 5 1 0 2.210918 1.227087 0.272802 6 1 0 2.210912 -1.227097 -0.272802 7 1 0 0.115594 -2.506155 -0.185078 8 1 0 0.115606 2.506154 0.185079 9 6 0 -1.195264 0.731427 -0.240047 10 1 0 -2.037108 1.272132 0.208194 11 1 0 -1.360864 0.761791 -1.330744 12 6 0 -1.195268 -0.731422 0.240047 13 1 0 -2.037114 -1.272122 -0.208194 14 1 0 -1.360868 -0.761786 1.330744 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0550377 5.0411270 2.6741097 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5637303529 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000298 0.000000 -0.000003 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.418911857 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0102 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 0.000008529 -0.000039528 0.000004740 2 6 0.000008506 0.000039541 -0.000004742 3 6 -0.000001581 -0.000039752 -0.000008097 4 6 -0.000001588 0.000039686 0.000008155 5 1 -0.000000685 0.000010011 -0.000000787 6 1 -0.000000675 -0.000010003 0.000000781 7 1 0.000004713 0.000000684 0.000008492 8 1 0.000004707 -0.000000672 -0.000008519 9 6 0.000006316 -0.000009689 0.000012396 10 1 -0.000006209 0.000009977 -0.000004893 11 1 -0.000011072 0.000009485 -0.000011766 12 6 0.000006295 0.000009691 -0.000012431 13 1 -0.000006207 -0.000009972 0.000004902 14 1 -0.000011052 -0.000009457 0.000011769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039752 RMS 0.000014311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026440 RMS 0.000007540 Search for a local minimum. Step number 13 out of a maximum of 81 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 8 9 10 11 12 13 DE= -2.49D-06 DEPred=-1.92D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 1.1805D+00 1.1489D-01 Trust test= 1.30D+00 RLast= 3.83D-02 DXMaxT set to 7.02D-01 ITU= 1 1 -1 1 1 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00258 0.00916 0.01168 0.01348 0.01712 Eigenvalues --- 0.02113 0.02349 0.03697 0.04255 0.05367 Eigenvalues --- 0.05505 0.08964 0.09156 0.10039 0.11976 Eigenvalues --- 0.15754 0.15957 0.15998 0.16145 0.19866 Eigenvalues --- 0.20458 0.21999 0.25218 0.27005 0.30363 Eigenvalues --- 0.33361 0.33840 0.33840 0.33992 0.34777 Eigenvalues --- 0.35047 0.35098 0.35180 0.35266 0.54154 Eigenvalues --- 0.57345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.92757 0.10646 -0.00913 -0.02081 -0.00409 Iteration 1 RMS(Cart)= 0.00016660 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77270 -0.00001 0.00000 -0.00002 -0.00002 2.77267 R2 2.53848 0.00002 0.00002 0.00001 0.00003 2.53851 R3 2.05556 0.00000 0.00000 0.00001 0.00001 2.05557 R4 2.53848 0.00002 0.00002 0.00001 0.00003 2.53851 R5 2.05556 0.00000 0.00000 0.00001 0.00001 2.05557 R6 2.05582 0.00000 0.00001 -0.00002 -0.00001 2.05581 R7 2.85775 0.00002 0.00001 0.00005 0.00005 2.85780 R8 2.05582 0.00000 0.00001 -0.00002 -0.00001 2.05581 R9 2.85775 0.00002 0.00001 0.00005 0.00005 2.85780 R10 2.07180 0.00001 -0.00001 0.00003 0.00002 2.07182 R11 2.08553 0.00001 0.00000 0.00004 0.00005 2.08558 R12 2.90945 0.00003 0.00011 -0.00002 0.00009 2.90954 R13 2.07180 0.00001 -0.00001 0.00003 0.00002 2.07182 R14 2.08553 0.00001 0.00000 0.00004 0.00005 2.08558 A1 2.10682 0.00001 0.00002 0.00004 0.00005 2.10687 A2 2.06899 0.00000 -0.00001 0.00004 0.00003 2.06902 A3 2.10720 -0.00001 -0.00001 -0.00008 -0.00008 2.10712 A4 2.10682 0.00001 0.00002 0.00004 0.00005 2.10687 A5 2.06899 0.00000 -0.00001 0.00004 0.00003 2.06902 A6 2.10720 -0.00001 -0.00001 -0.00008 -0.00008 2.10712 A7 2.10850 0.00000 -0.00001 0.00001 0.00000 2.10850 A8 2.10151 -0.00001 0.00005 -0.00007 -0.00003 2.10148 A9 2.07109 0.00001 -0.00004 0.00006 0.00002 2.07112 A10 2.10850 0.00000 -0.00001 0.00001 0.00000 2.10850 A11 2.10151 -0.00001 0.00005 -0.00007 -0.00003 2.10148 A12 2.07109 0.00001 -0.00004 0.00006 0.00002 2.07112 A13 1.93493 0.00000 0.00003 -0.00005 -0.00001 1.93492 A14 1.89248 0.00000 -0.00006 0.00006 0.00000 1.89248 A15 1.95304 0.00000 0.00007 0.00002 0.00007 1.95310 A16 1.84967 -0.00001 -0.00008 -0.00006 -0.00014 1.84953 A17 1.91889 0.00001 0.00002 -0.00001 0.00002 1.91891 A18 1.91168 0.00000 0.00002 0.00003 0.00005 1.91173 A19 1.95304 0.00000 0.00007 0.00002 0.00007 1.95310 A20 1.93493 0.00000 0.00003 -0.00005 -0.00001 1.93492 A21 1.89248 0.00000 -0.00006 0.00006 0.00000 1.89248 A22 1.91889 0.00001 0.00002 -0.00001 0.00002 1.91891 A23 1.91168 0.00000 0.00002 0.00003 0.00005 1.91173 A24 1.84967 -0.00001 -0.00008 -0.00006 -0.00014 1.84953 D1 -0.24075 0.00000 0.00001 -0.00009 -0.00007 -0.24082 D2 2.92080 0.00000 0.00012 0.00002 0.00014 2.92094 D3 2.92080 0.00000 0.00012 0.00002 0.00014 2.92094 D4 -0.20083 0.00000 0.00023 0.00012 0.00035 -0.20049 D5 -3.10523 0.00000 0.00006 0.00018 0.00023 -3.10499 D6 -0.03385 0.00000 0.00007 0.00006 0.00012 -0.03373 D7 0.01597 0.00000 -0.00005 0.00007 0.00002 0.01599 D8 3.08734 0.00000 -0.00004 -0.00005 -0.00009 3.08726 D9 -3.10523 0.00000 0.00006 0.00018 0.00023 -3.10499 D10 -0.03385 0.00000 0.00007 0.00006 0.00012 -0.03373 D11 0.01597 0.00000 -0.00005 0.00007 0.00002 0.01599 D12 3.08734 0.00000 -0.00004 -0.00005 -0.00009 3.08726 D13 0.52530 0.00000 -0.00023 0.00000 -0.00023 0.52507 D14 2.67445 0.00000 -0.00013 -0.00003 -0.00016 2.67429 D15 -1.58508 -0.00001 -0.00025 -0.00008 -0.00034 -1.58542 D16 -2.68502 0.00000 -0.00022 -0.00011 -0.00033 -2.68536 D17 -0.53587 0.00000 -0.00013 -0.00014 -0.00027 -0.53614 D18 1.48778 -0.00001 -0.00024 -0.00020 -0.00044 1.48734 D19 2.67446 0.00000 -0.00013 -0.00003 -0.00016 2.67429 D20 -1.58508 -0.00001 -0.00025 -0.00009 -0.00034 -1.58542 D21 0.52530 0.00000 -0.00023 0.00000 -0.00023 0.52507 D22 -0.53587 0.00000 -0.00013 -0.00014 -0.00027 -0.53614 D23 1.48778 -0.00001 -0.00024 -0.00020 -0.00045 1.48734 D24 -2.68502 0.00000 -0.00022 -0.00011 -0.00033 -2.68536 D25 -0.73704 0.00000 0.00030 -0.00006 0.00024 -0.73680 D26 -2.89525 0.00000 0.00020 -0.00001 0.00020 -2.89505 D27 1.36217 0.00000 0.00028 0.00005 0.00032 1.36249 D28 -2.89525 0.00000 0.00020 -0.00001 0.00020 -2.89505 D29 1.22973 0.00000 0.00010 0.00005 0.00016 1.22988 D30 -0.79604 0.00000 0.00018 0.00010 0.00028 -0.79576 D31 1.36217 0.00000 0.00028 0.00005 0.00032 1.36249 D32 -0.79604 0.00000 0.00018 0.00010 0.00028 -0.79576 D33 -2.82181 0.00000 0.00025 0.00016 0.00041 -2.82140 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.797641D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5123 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0963 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5396 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0963 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7119 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5444 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7337 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7119 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.5444 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7337 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.8082 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4076 -DE/DX = 0.0 ! ! A9 A(7,3,12) 118.6649 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.8082 -DE/DX = 0.0 ! ! A11 A(1,4,9) 120.4076 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6649 -DE/DX = 0.0 ! ! A13 A(4,9,10) 110.8633 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.4311 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9008 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9784 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9441 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5311 -DE/DX = 0.0 ! ! A19 A(3,12,9) 111.9008 -DE/DX = 0.0 ! ! A20 A(3,12,13) 110.8633 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.4311 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9441 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5311 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9784 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -13.794 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 167.3495 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 167.3495 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -11.507 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -177.9164 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -1.9395 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.9149 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 176.8918 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) -177.9164 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -1.9395 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) 0.9149 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) 176.8918 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) 30.0975 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 153.235 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -90.8185 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) -153.8405 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -30.7029 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 85.2436 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 153.235 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -90.8184 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) 30.0975 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -30.7029 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 85.2437 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) -153.8404 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) -42.2295 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -165.8856 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 78.0465 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -165.8856 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 70.4582 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -45.6096 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 78.0465 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -45.6096 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -161.6775 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254585 0.704994 0.202934 2 6 0 1.254581 -0.704921 -0.203208 3 6 0 0.108049 -1.402592 -0.259720 4 6 0 0.108025 1.402600 0.259694 5 1 0 2.205318 1.177968 0.438755 6 1 0 2.205290 -1.177841 -0.439235 7 1 0 0.110001 -2.456872 -0.528052 8 1 0 0.109976 2.456880 0.528027 9 6 0 -1.200914 0.757457 -0.137030 10 1 0 -2.042716 1.231341 0.381415 11 1 0 -1.366635 0.937552 -1.213165 12 6 0 -1.200841 -0.757524 0.137287 13 1 0 -2.042728 -1.231456 -0.380976 14 1 0 -1.366320 -0.937630 1.213458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467247 0.000000 3 C 2.443464 1.343307 0.000000 4 C 1.343307 2.443464 2.852875 0.000000 5 H 1.087754 2.204833 3.397896 2.116875 0.000000 6 H 2.204833 1.087754 2.116874 3.397896 2.514101 7 H 3.441194 2.117763 1.087893 3.939045 4.305477 8 H 2.117763 3.441194 3.939045 1.087893 2.456429 9 C 2.479476 2.858739 2.528685 1.512257 3.480053 10 H 3.343814 3.868212 3.460412 2.160980 4.248756 11 H 2.988346 3.253999 2.925752 2.135464 3.942776 12 C 2.858739 2.479476 1.512257 2.528686 3.929240 13 H 3.868212 3.343814 2.160980 3.460412 4.952088 14 H 3.253999 2.988347 2.135464 2.925753 4.222856 6 7 8 9 10 6 H 0.000000 7 H 2.456429 0.000000 8 H 4.305477 5.025959 0.000000 9 C 3.929240 3.493324 2.246946 0.000000 10 H 4.952088 4.366261 2.481436 1.096349 0.000000 11 H 4.222855 3.764565 2.742350 1.103614 1.756725 12 C 3.480053 2.246946 3.493324 1.539616 2.173462 13 H 4.248756 2.481436 4.366261 2.173462 2.578102 14 H 3.942776 2.742349 3.764566 2.173590 2.419554 11 12 13 14 11 H 0.000000 12 C 2.173590 0.000000 13 H 2.419553 1.096349 0.000000 14 H 3.066725 1.103614 1.756725 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260196 0.726187 0.104174 2 6 0 1.260193 -0.726192 -0.104174 3 6 0 0.113645 -1.424987 -0.064312 4 6 0 0.113652 1.424987 0.064312 5 1 0 2.210918 1.227087 0.272802 6 1 0 2.210912 -1.227097 -0.272802 7 1 0 0.115594 -2.506155 -0.185078 8 1 0 0.115606 2.506154 0.185079 9 6 0 -1.195264 0.731427 -0.240047 10 1 0 -2.037108 1.272132 0.208194 11 1 0 -1.360864 0.761791 -1.330744 12 6 0 -1.195268 -0.731422 0.240047 13 1 0 -2.037114 -1.272122 -0.208194 14 1 0 -1.360868 -0.761786 1.330744 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0550377 5.0411270 2.6741097 ********************************************************************** 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18491 -10.18471 -10.18128 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48286 -0.43744 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36473 -0.32813 -0.31319 Alpha occ. eigenvalues -- -0.29944 -0.20555 Alpha virt. eigenvalues -- -0.01710 0.08741 0.09761 0.13980 0.14122 Alpha virt. eigenvalues -- 0.15346 0.16855 0.17391 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25637 0.26989 0.34215 0.40886 Alpha virt. eigenvalues -- 0.48236 0.48783 0.53099 0.55218 0.58232 Alpha virt. eigenvalues -- 0.58618 0.60158 0.60878 0.63740 0.64308 Alpha virt. eigenvalues -- 0.64830 0.66196 0.72459 0.73460 0.76571 Alpha virt. eigenvalues -- 0.83399 0.85022 0.85168 0.86528 0.87668 Alpha virt. eigenvalues -- 0.90949 0.91248 0.94336 0.95277 0.96498 Alpha virt. eigenvalues -- 1.06331 1.06651 1.08646 1.16666 1.25076 Alpha virt. eigenvalues -- 1.34534 1.38601 1.41104 1.50850 1.51745 Alpha virt. eigenvalues -- 1.57894 1.59862 1.70369 1.72761 1.85294 Alpha virt. eigenvalues -- 1.86097 1.90213 1.93355 1.94364 2.00717 Alpha virt. eigenvalues -- 2.03645 2.05495 2.18146 2.18779 2.22654 Alpha virt. eigenvalues -- 2.23830 2.32796 2.38339 2.38950 2.52028 Alpha virt. eigenvalues -- 2.53032 2.55998 2.60912 2.67935 2.69190 Alpha virt. eigenvalues -- 2.74452 2.94595 3.17488 4.09923 4.16097 Alpha virt. eigenvalues -- 4.17209 4.37333 4.38662 4.60240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826539 0.435970 -0.032212 0.665130 0.361583 -0.047883 2 C 0.435970 4.826539 0.665130 -0.032212 -0.047883 0.361583 3 C -0.032212 0.665130 4.934247 -0.039860 0.005827 -0.050018 4 C 0.665130 -0.032212 -0.039860 4.934247 -0.050018 0.005827 5 H 0.361583 -0.047883 0.005827 -0.050018 0.614976 -0.005101 6 H -0.047883 0.361583 -0.050018 0.005827 -0.005101 0.614976 7 H 0.005068 -0.035832 0.361436 0.000278 -0.000167 -0.008025 8 H -0.035832 0.005068 0.000278 0.361436 -0.008025 -0.000167 9 C -0.035438 -0.027371 -0.028058 0.371967 0.006481 -0.000093 10 H 0.003142 0.000778 0.003800 -0.029602 -0.000148 0.000009 11 H -0.007370 0.003809 0.001473 -0.041266 -0.000178 0.000007 12 C -0.027371 -0.035438 0.371967 -0.028058 -0.000093 0.006481 13 H 0.000778 0.003142 -0.029602 0.003800 0.000009 -0.000148 14 H 0.003809 -0.007370 -0.041266 0.001473 0.000007 -0.000178 7 8 9 10 11 12 1 C 0.005068 -0.035832 -0.035438 0.003142 -0.007370 -0.027371 2 C -0.035832 0.005068 -0.027371 0.000778 0.003809 -0.035438 3 C 0.361436 0.000278 -0.028058 0.003800 0.001473 0.371967 4 C 0.000278 0.361436 0.371967 -0.029602 -0.041266 -0.028058 5 H -0.000167 -0.008025 0.006481 -0.000148 -0.000178 -0.000093 6 H -0.008025 -0.000167 -0.000093 0.000009 0.000007 0.006481 7 H 0.600704 0.000013 0.003778 -0.000140 0.000036 -0.051531 8 H 0.000013 0.600704 -0.051531 -0.004164 0.002544 0.003778 9 C 0.003778 -0.051531 5.031049 0.364907 0.359881 0.372962 10 H -0.000140 -0.004164 0.364907 0.599599 -0.037729 -0.032914 11 H 0.000036 0.002544 0.359881 -0.037729 0.606466 -0.036905 12 C -0.051531 0.003778 0.372962 -0.032914 -0.036905 5.031049 13 H -0.004164 -0.000140 -0.032914 -0.000084 -0.006977 0.364907 14 H 0.002544 0.000036 -0.036905 -0.006976 0.006699 0.359881 13 14 1 C 0.000778 0.003809 2 C 0.003142 -0.007370 3 C -0.029602 -0.041266 4 C 0.003800 0.001473 5 H 0.000009 0.000007 6 H -0.000148 -0.000178 7 H -0.004164 0.002544 8 H -0.000140 0.000036 9 C -0.032914 -0.036905 10 H -0.000084 -0.006976 11 H -0.006977 0.006699 12 C 0.364907 0.359881 13 H 0.599599 -0.037729 14 H -0.037729 0.606466 Mulliken charges: 1 1 C -0.115913 2 C -0.115913 3 C -0.123142 4 C -0.123142 5 H 0.122731 6 H 0.122731 7 H 0.126005 8 H 0.126005 9 C -0.298714 10 H 0.139523 11 H 0.149511 12 C -0.298714 13 H 0.139523 14 H 0.149511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006818 2 C 0.006818 3 C 0.002862 4 C 0.002863 9 C -0.009680 12 C -0.009680 Electronic spatial extent (au): = 508.2272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2385 YY= -34.5703 ZZ= -38.5571 XY= 0.0000 XZ= 0.0000 YZ= 0.4019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5501 YY= 1.2184 ZZ= -2.7685 XY= 0.0000 XZ= 0.0000 YZ= 0.4019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8062 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2173 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6589 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8794 YYYY= -295.4333 ZZZZ= -60.8347 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1408 ZZZX= 0.0000 ZZZY= -1.8230 XXYY= -102.0967 XXZZ= -65.2248 YYZZ= -67.0400 XXYZ= 3.0018 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185637303529D+02 E-N=-9.769171889063D+02 KE= 2.310706259309D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C6H8|ZL8215|28-Nov -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,1.2545848779,0.7049944366,0.2029337 933|C,1.2545810769,-0.704921429,-0.2032081429|C,0.1080487871,-1.402592 3254,-0.2597204375|C,0.1080251136,1.4026000335,0.2596944517|H,2.205317 565,1.1779681202,0.4387547296|H,2.2052895895,-1.1778411311,-0.43923466 07|H,0.1100013331,-2.4568722131,-0.5280522349|H,0.1099756021,2.4568797 937,0.5280267066|C,-1.2009139323,0.7574571408,-0.1370295221|H,-2.04271 61677,1.2313408142,0.3814154058|H,-1.366635088,0.937552401,-1.21316451 55|C,-1.2008411282,-0.7575242127,0.1372869716|H,-2.0427283786,-1.23145 56827,-0.3809762316|H,-1.3663195005,-0.937629556,1.2134576465||Version =EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=3.804e-009|RMSF=1.431 e-005|Dipole=-0.1485025,-0.0000044,0.0000163|Quadrupole=1.1524791,0.76 83112,-1.9207903,0.0000856,-0.0003521,0.6913537|PG=C01 [X(C6H8)]||@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 21 minutes 20.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 12:38:53 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2545848779,0.7049944366,0.2029337933 C,0,1.2545810769,-0.704921429,-0.2032081429 C,0,0.1080487871,-1.4025923254,-0.2597204375 C,0,0.1080251136,1.4026000335,0.2596944517 H,0,2.205317565,1.1779681202,0.4387547296 H,0,2.2052895895,-1.1778411311,-0.4392346607 H,0,0.1100013331,-2.4568722131,-0.5280522349 H,0,0.1099756021,2.4568797937,0.5280267066 C,0,-1.2009139323,0.7574571408,-0.1370295221 H,0,-2.0427161677,1.2313408142,0.3814154058 H,0,-1.366635088,0.937552401,-1.2131645155 C,0,-1.2008411282,-0.7575242127,0.1372869716 H,0,-2.0427283786,-1.2314556827,-0.3809762316 H,0,-1.3663195005,-0.937629556,1.2134576465 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0963 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5396 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0963 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.7119 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5444 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7337 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7119 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.5444 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7337 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.8082 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.4076 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 118.6649 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 120.8082 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 120.4076 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 118.6649 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 110.8633 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 108.4311 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 111.9008 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9784 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9441 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.5311 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 111.9008 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 110.8633 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 108.4311 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.9441 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.5311 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9784 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -13.794 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 167.3495 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 167.3495 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -11.507 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -177.9164 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -1.9395 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.9149 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) 176.8918 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) -177.9164 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -1.9395 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) 0.9149 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) 176.8918 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) 30.0975 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 153.235 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -90.8185 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) -153.8405 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -30.7029 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 85.2436 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 153.235 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -90.8184 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) 30.0975 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -30.7029 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 85.2437 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) -153.8404 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) -42.2295 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -165.8856 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 78.0465 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -165.8856 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 70.4582 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -45.6096 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 78.0465 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -45.6096 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -161.6775 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254585 0.704994 0.202934 2 6 0 1.254581 -0.704921 -0.203208 3 6 0 0.108049 -1.402592 -0.259720 4 6 0 0.108025 1.402600 0.259694 5 1 0 2.205318 1.177968 0.438755 6 1 0 2.205290 -1.177841 -0.439235 7 1 0 0.110001 -2.456872 -0.528052 8 1 0 0.109976 2.456880 0.528027 9 6 0 -1.200914 0.757457 -0.137030 10 1 0 -2.042716 1.231341 0.381415 11 1 0 -1.366635 0.937552 -1.213165 12 6 0 -1.200841 -0.757524 0.137287 13 1 0 -2.042728 -1.231456 -0.380976 14 1 0 -1.366320 -0.937630 1.213458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467247 0.000000 3 C 2.443464 1.343307 0.000000 4 C 1.343307 2.443464 2.852875 0.000000 5 H 1.087754 2.204833 3.397896 2.116875 0.000000 6 H 2.204833 1.087754 2.116874 3.397896 2.514101 7 H 3.441194 2.117763 1.087893 3.939045 4.305477 8 H 2.117763 3.441194 3.939045 1.087893 2.456429 9 C 2.479476 2.858739 2.528685 1.512257 3.480053 10 H 3.343814 3.868212 3.460412 2.160980 4.248756 11 H 2.988346 3.253999 2.925752 2.135464 3.942776 12 C 2.858739 2.479476 1.512257 2.528686 3.929240 13 H 3.868212 3.343814 2.160980 3.460412 4.952088 14 H 3.253999 2.988347 2.135464 2.925753 4.222856 6 7 8 9 10 6 H 0.000000 7 H 2.456429 0.000000 8 H 4.305477 5.025959 0.000000 9 C 3.929240 3.493324 2.246946 0.000000 10 H 4.952088 4.366261 2.481436 1.096349 0.000000 11 H 4.222855 3.764565 2.742350 1.103614 1.756725 12 C 3.480053 2.246946 3.493324 1.539616 2.173462 13 H 4.248756 2.481436 4.366261 2.173462 2.578102 14 H 3.942776 2.742349 3.764566 2.173590 2.419554 11 12 13 14 11 H 0.000000 12 C 2.173590 0.000000 13 H 2.419553 1.096349 0.000000 14 H 3.066725 1.103614 1.756725 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260196 0.726187 0.104174 2 6 0 1.260193 -0.726192 -0.104174 3 6 0 0.113645 -1.424987 -0.064312 4 6 0 0.113652 1.424987 0.064312 5 1 0 2.210918 1.227087 0.272802 6 1 0 2.210912 -1.227097 -0.272802 7 1 0 0.115594 -2.506155 -0.185078 8 1 0 0.115606 2.506154 0.185079 9 6 0 -1.195264 0.731427 -0.240047 10 1 0 -2.037108 1.272132 0.208194 11 1 0 -1.360864 0.761791 -1.330744 12 6 0 -1.195268 -0.731422 0.240047 13 1 0 -2.037114 -1.272122 -0.208194 14 1 0 -1.360868 -0.761786 1.330744 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0550377 5.0411270 2.6741097 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5637303529 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\cyclohexadiene_minimium_631G_opt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.418911857 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.76D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.05D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.41D-14 3.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18491 -10.18471 -10.18128 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48286 -0.43744 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36473 -0.32813 -0.31319 Alpha occ. eigenvalues -- -0.29944 -0.20555 Alpha virt. eigenvalues -- -0.01710 0.08741 0.09761 0.13980 0.14122 Alpha virt. eigenvalues -- 0.15346 0.16855 0.17391 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25637 0.26989 0.34215 0.40886 Alpha virt. eigenvalues -- 0.48236 0.48783 0.53099 0.55218 0.58232 Alpha virt. eigenvalues -- 0.58618 0.60158 0.60878 0.63740 0.64308 Alpha virt. eigenvalues -- 0.64830 0.66196 0.72459 0.73460 0.76571 Alpha virt. eigenvalues -- 0.83399 0.85022 0.85168 0.86528 0.87668 Alpha virt. eigenvalues -- 0.90949 0.91248 0.94336 0.95277 0.96498 Alpha virt. eigenvalues -- 1.06331 1.06651 1.08646 1.16666 1.25076 Alpha virt. eigenvalues -- 1.34534 1.38601 1.41104 1.50850 1.51745 Alpha virt. eigenvalues -- 1.57894 1.59862 1.70369 1.72761 1.85294 Alpha virt. eigenvalues -- 1.86097 1.90213 1.93355 1.94364 2.00717 Alpha virt. eigenvalues -- 2.03645 2.05495 2.18146 2.18779 2.22654 Alpha virt. eigenvalues -- 2.23830 2.32796 2.38339 2.38950 2.52028 Alpha virt. eigenvalues -- 2.53032 2.55998 2.60912 2.67935 2.69190 Alpha virt. eigenvalues -- 2.74452 2.94595 3.17488 4.09923 4.16097 Alpha virt. eigenvalues -- 4.17209 4.37333 4.38662 4.60240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826539 0.435970 -0.032212 0.665130 0.361583 -0.047883 2 C 0.435970 4.826539 0.665130 -0.032212 -0.047883 0.361583 3 C -0.032212 0.665130 4.934247 -0.039860 0.005827 -0.050018 4 C 0.665130 -0.032212 -0.039860 4.934247 -0.050018 0.005827 5 H 0.361583 -0.047883 0.005827 -0.050018 0.614976 -0.005101 6 H -0.047883 0.361583 -0.050018 0.005827 -0.005101 0.614976 7 H 0.005068 -0.035832 0.361436 0.000278 -0.000167 -0.008025 8 H -0.035832 0.005068 0.000278 0.361436 -0.008025 -0.000167 9 C -0.035438 -0.027371 -0.028058 0.371967 0.006481 -0.000093 10 H 0.003142 0.000778 0.003800 -0.029602 -0.000148 0.000009 11 H -0.007370 0.003809 0.001473 -0.041266 -0.000178 0.000007 12 C -0.027371 -0.035438 0.371967 -0.028058 -0.000093 0.006481 13 H 0.000778 0.003142 -0.029602 0.003800 0.000009 -0.000148 14 H 0.003809 -0.007370 -0.041266 0.001473 0.000007 -0.000178 7 8 9 10 11 12 1 C 0.005068 -0.035832 -0.035438 0.003142 -0.007370 -0.027371 2 C -0.035832 0.005068 -0.027371 0.000778 0.003809 -0.035438 3 C 0.361436 0.000278 -0.028058 0.003800 0.001473 0.371967 4 C 0.000278 0.361436 0.371967 -0.029602 -0.041266 -0.028058 5 H -0.000167 -0.008025 0.006481 -0.000148 -0.000178 -0.000093 6 H -0.008025 -0.000167 -0.000093 0.000009 0.000007 0.006481 7 H 0.600704 0.000013 0.003778 -0.000140 0.000036 -0.051531 8 H 0.000013 0.600704 -0.051531 -0.004164 0.002544 0.003778 9 C 0.003778 -0.051531 5.031049 0.364907 0.359881 0.372962 10 H -0.000140 -0.004164 0.364907 0.599599 -0.037729 -0.032914 11 H 0.000036 0.002544 0.359881 -0.037729 0.606466 -0.036905 12 C -0.051531 0.003778 0.372962 -0.032914 -0.036905 5.031049 13 H -0.004164 -0.000140 -0.032914 -0.000084 -0.006977 0.364907 14 H 0.002544 0.000036 -0.036905 -0.006976 0.006699 0.359881 13 14 1 C 0.000778 0.003809 2 C 0.003142 -0.007370 3 C -0.029602 -0.041266 4 C 0.003800 0.001473 5 H 0.000009 0.000007 6 H -0.000148 -0.000178 7 H -0.004164 0.002544 8 H -0.000140 0.000036 9 C -0.032914 -0.036905 10 H -0.000084 -0.006976 11 H -0.006977 0.006699 12 C 0.364907 0.359881 13 H 0.599599 -0.037729 14 H -0.037729 0.606466 Mulliken charges: 1 1 C -0.115913 2 C -0.115913 3 C -0.123142 4 C -0.123142 5 H 0.122731 6 H 0.122731 7 H 0.126005 8 H 0.126005 9 C -0.298714 10 H 0.139523 11 H 0.149511 12 C -0.298714 13 H 0.139523 14 H 0.149511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006818 2 C 0.006818 3 C 0.002862 4 C 0.002862 9 C -0.009680 12 C -0.009680 APT charges: 1 1 C 0.000920 2 C 0.000920 3 C -0.029411 4 C -0.029411 5 H 0.001359 6 H 0.001359 7 H -0.002479 8 H -0.002478 9 C 0.103917 10 H -0.030994 11 H -0.043311 12 C 0.103917 13 H -0.030994 14 H -0.043311 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002278 2 C 0.002278 3 C -0.031890 4 C -0.031890 9 C 0.029611 12 C 0.029611 Electronic spatial extent (au): = 508.2272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2385 YY= -34.5703 ZZ= -38.5571 XY= 0.0000 XZ= 0.0000 YZ= 0.4019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5501 YY= 1.2184 ZZ= -2.7685 XY= 0.0000 XZ= 0.0000 YZ= 0.4019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8062 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2173 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6589 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8794 YYYY= -295.4333 ZZZZ= -60.8347 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1408 ZZZX= 0.0000 ZZZY= -1.8230 XXYY= -102.0967 XXZZ= -65.2248 YYZZ= -67.0400 XXYZ= 3.0018 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185637303529D+02 E-N=-9.769171903661D+02 KE= 2.310706264226D+02 Exact polarizability: 69.198 0.000 69.196 0.000 1.588 34.742 Approx polarizability: 104.989 0.000 105.286 0.000 2.451 51.102 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 --- -13.0734 -8.8825 -5.8437 -0.0002 0.0005 0.0006 Low frequencies --- 189.0990 300.9022 480.8981 Diagonal vibrational polarizability: 0.9950527 1.1420539 3.9885533 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 -- 189.0990 300.9017 480.8981 Red. masses -- 1.7770 2.2136 2.7292 Frc consts -- 0.0374 0.1181 0.3719 IR Inten -- 0.5316 0.7632 5.2740 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 -0.02 -0.03 0.13 -0.11 -0.11 -0.04 2 6 0.02 -0.01 0.09 0.02 -0.03 0.13 0.11 -0.11 -0.04 3 6 0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 4 6 0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 5 1 0.04 0.04 -0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 6 1 0.04 -0.04 0.24 0.04 0.01 0.13 0.17 -0.06 0.15 7 1 0.06 -0.03 0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 8 1 0.06 0.03 -0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 9 6 -0.04 0.05 0.14 -0.05 0.01 0.04 -0.13 0.13 -0.07 10 1 0.07 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.19 11 1 -0.29 0.29 0.18 -0.34 0.08 0.09 -0.31 0.33 -0.03 12 6 -0.04 -0.05 -0.14 0.05 0.01 0.04 0.13 0.13 -0.07 13 1 0.07 0.00 -0.41 -0.07 0.00 0.29 0.09 0.00 0.19 14 1 -0.29 -0.28 -0.18 0.34 0.08 0.09 0.31 0.33 -0.03 4 5 6 A A A Frequencies -- 519.3567 572.5622 674.7576 Red. masses -- 2.1597 5.4053 1.2806 Frc consts -- 0.3432 1.0440 0.3435 IR Inten -- 0.2280 0.1701 51.8237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 0.05 0.04 -0.02 2 6 0.00 0.02 -0.17 0.21 0.03 0.03 -0.05 0.04 -0.02 3 6 0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 0.01 -0.06 4 6 0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 0.01 -0.06 5 1 -0.04 -0.08 0.52 0.06 0.22 0.05 0.03 -0.07 0.43 6 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 -0.03 -0.07 0.43 7 1 0.01 0.02 -0.02 -0.07 0.36 -0.19 0.10 -0.05 0.45 8 1 0.01 -0.02 0.02 -0.07 -0.36 0.19 -0.10 -0.05 0.45 9 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 0.02 -0.04 -0.01 10 1 0.13 0.05 0.23 -0.03 0.19 -0.03 0.13 -0.01 0.16 11 1 -0.31 0.07 0.04 -0.18 -0.07 -0.03 -0.19 -0.02 0.03 12 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 -0.02 -0.04 -0.01 13 1 0.13 -0.05 -0.23 -0.03 -0.19 0.03 -0.13 -0.01 0.16 14 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 0.19 -0.02 0.03 7 8 9 A A A Frequencies -- 765.1928 781.7054 858.8173 Red. masses -- 1.6611 1.4978 3.3429 Frc consts -- 0.5730 0.5393 1.4527 IR Inten -- 8.0541 0.7965 0.5484 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.02 -0.01 -0.04 0.13 0.08 0.02 0.04 2 6 -0.09 0.06 0.02 -0.01 0.04 -0.13 0.08 -0.02 -0.04 3 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 0.10 -0.13 -0.03 4 6 0.02 -0.05 0.08 -0.01 -0.05 0.03 0.10 0.13 0.03 5 1 0.13 0.06 -0.23 0.02 0.03 -0.26 0.14 -0.04 -0.05 6 1 -0.13 0.06 -0.23 0.02 -0.03 0.26 0.14 0.04 0.05 7 1 0.07 -0.02 -0.16 0.07 -0.02 0.62 0.31 -0.15 0.06 8 1 -0.07 -0.02 -0.16 0.07 0.02 -0.62 0.31 0.15 -0.06 9 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 -0.20 0.16 -0.06 10 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 -0.25 0.29 -0.30 11 1 -0.22 0.42 -0.03 0.10 0.00 0.01 0.05 0.04 -0.10 12 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 -0.20 -0.16 0.06 13 1 -0.13 -0.16 0.31 -0.03 0.01 0.04 -0.25 -0.29 0.30 14 1 0.22 0.42 -0.03 0.10 0.00 -0.01 0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.2233 971.1930 972.5892 Red. masses -- 2.2687 2.7567 1.3133 Frc consts -- 1.1766 1.5320 0.7319 IR Inten -- 5.3689 0.6524 2.1689 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 0.12 0.20 0.06 -0.02 -0.01 -0.08 2 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 0.02 -0.01 -0.08 3 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 0.01 0.03 0.07 4 6 0.08 0.14 0.03 -0.05 0.09 0.00 -0.01 0.03 0.07 5 1 0.18 -0.24 -0.08 0.04 0.38 0.05 -0.07 -0.12 0.51 6 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.05 0.07 -0.12 0.51 7 1 -0.23 0.15 0.05 -0.42 -0.11 0.11 -0.06 0.09 -0.43 8 1 0.23 0.15 0.05 -0.42 0.11 -0.11 0.06 0.09 -0.43 9 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 0.03 -0.02 0.00 10 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 0.01 -0.08 0.05 11 1 -0.13 -0.16 -0.03 -0.05 -0.12 0.04 0.02 0.08 0.01 12 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 -0.03 -0.02 0.00 13 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 -0.01 -0.08 0.05 14 1 0.13 -0.16 -0.03 -0.05 0.12 -0.04 -0.02 0.08 0.01 13 14 15 A A A Frequencies -- 989.2734 1012.6073 1053.4458 Red. masses -- 1.2516 3.2659 1.9998 Frc consts -- 0.7217 1.9730 1.3075 IR Inten -- 0.0425 2.6504 1.1048 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 2 6 0.01 -0.02 0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 3 6 -0.01 0.01 -0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 4 6 -0.01 -0.01 0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 5 1 -0.07 -0.05 0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 6 1 -0.07 0.05 -0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 7 1 0.04 -0.04 0.39 0.00 0.14 0.21 0.02 0.04 -0.14 8 1 0.04 0.04 -0.39 0.00 0.14 0.21 0.02 -0.04 0.14 9 6 0.00 0.02 0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 10 1 -0.01 0.03 -0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 11 1 0.06 0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 12 6 0.00 -0.02 -0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 13 1 -0.01 -0.03 0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 14 1 0.06 -0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 16 17 18 A A A Frequencies -- 1078.0613 1182.5618 1201.1601 Red. masses -- 1.7035 1.0322 1.1380 Frc consts -- 1.1665 0.8504 0.9674 IR Inten -- 2.0266 0.0086 4.0334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 5 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 6 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 7 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 8 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 9 6 0.06 0.13 -0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 10 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 11 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 0.38 0.47 0.00 12 6 0.06 -0.13 0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 13 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 14 1 0.21 -0.26 0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4731 1280.9205 1369.8103 Red. masses -- 1.1002 1.2137 1.2873 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9291 5.0361 0.5171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 2 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 3 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 4 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 5 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 6 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 7 1 -0.53 -0.04 0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 8 1 0.53 -0.04 0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 9 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 10 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 11 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 12 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 13 1 0.05 -0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 14 1 -0.05 0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.3606 1418.5056 1456.0236 Red. masses -- 1.5663 1.5850 1.6793 Frc consts -- 1.7559 1.8790 2.0976 IR Inten -- 2.7490 1.4569 0.0666 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 2 6 0.02 0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 3 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 4 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 5 1 0.06 -0.08 -0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 6 1 0.06 0.08 0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 7 1 -0.13 0.02 0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 8 1 -0.13 -0.02 -0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 9 6 0.05 0.14 0.03 0.10 0.06 0.00 0.01 0.00 0.00 10 1 -0.12 -0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 11 1 -0.26 -0.59 0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 12 6 0.05 -0.14 -0.03 -0.10 0.06 0.00 0.01 0.00 0.00 13 1 -0.12 0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 14 1 -0.26 0.59 -0.05 0.12 -0.13 0.03 0.10 0.01 0.00 25 26 27 A A A Frequencies -- 1498.9966 1510.5357 1659.5521 Red. masses -- 1.0805 1.1067 7.0658 Frc consts -- 1.4305 1.4878 11.4655 IR Inten -- 1.7469 2.1578 1.6142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 2 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 5 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 6 1 -0.01 -0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 7 1 0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 8 1 -0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 9 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 10 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 11 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 12 6 0.04 0.03 -0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 13 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 14 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 -0.10 0.03 -0.01 28 29 30 A A A Frequencies -- 1724.3986 2980.1858 2991.3280 Red. masses -- 5.3631 1.0749 1.0699 Frc consts -- 9.3959 5.6246 5.6406 IR Inten -- 0.5240 14.8764 63.0146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.41 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.41 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 0.02 -0.01 0.05 10 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 -0.13 0.08 0.09 11 1 -0.07 0.01 0.01 0.10 -0.01 0.69 -0.09 0.01 -0.68 12 6 0.04 0.01 0.00 -0.01 0.00 0.05 -0.02 -0.01 0.05 13 1 0.12 -0.03 -0.11 0.04 0.03 0.04 0.13 0.08 0.09 14 1 0.07 0.01 0.01 0.10 0.01 -0.69 0.09 0.01 -0.68 31 32 33 A A A Frequencies -- 3075.8557 3076.1669 3166.1374 Red. masses -- 1.0923 1.0860 1.0837 Frc consts -- 6.0885 6.0550 6.4004 IR Inten -- 25.3637 41.9718 0.2218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 7 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.43 -0.05 8 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.43 -0.05 9 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 10 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 0.02 -0.01 -0.01 11 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 12 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 13 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 -0.02 -0.01 -0.01 14 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.1823 3187.6757 3197.0814 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4420 6.5643 6.6161 IR Inten -- 7.2689 58.2593 23.5949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 2 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 3 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 5 1 0.35 0.19 0.06 0.38 0.19 0.07 0.50 0.27 0.09 6 1 0.35 -0.19 -0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 7 1 0.00 0.57 0.06 0.00 0.55 0.06 0.00 -0.40 -0.04 8 1 0.00 -0.57 -0.06 0.00 0.55 0.06 0.00 0.40 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.02 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.01834 358.00352 674.89422 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00111 Z 0.00000 -0.00111 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24260 0.24194 0.12834 Rotational constants (GHZ): 5.05504 5.04113 2.67411 Zero-point vibrational energy 322403.1 (Joules/Mol) 77.05620 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.07 432.93 691.90 747.24 823.79 (Kelvin) 970.82 1100.94 1124.70 1235.65 1349.89 1397.33 1399.34 1423.34 1456.91 1515.67 1551.09 1701.44 1728.20 1745.91 1842.96 1970.85 1984.59 2040.91 2094.89 2156.72 2173.32 2387.72 2481.02 4287.82 4303.85 4425.46 4425.91 4555.36 4565.50 4586.35 4599.88 Zero-point correction= 0.122797 (Hartree/Particle) Thermal correction to Energy= 0.127976 Thermal correction to Enthalpy= 0.128920 Thermal correction to Gibbs Free Energy= 0.094539 Sum of electronic and zero-point Energies= -233.296115 Sum of electronic and thermal Energies= -233.290936 Sum of electronic and thermal Enthalpies= -233.289992 Sum of electronic and thermal Free Energies= -233.324373 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.306 19.965 72.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.528 14.004 7.347 Vibration 1 0.633 1.855 2.237 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.327637D-43 -43.484607 -100.127007 Total V=0 0.995204D+13 12.997912 29.928799 Vib (Bot) 0.110673D-55 -55.955960 -128.843358 Vib (Bot) 1 0.105874D+01 0.024788 0.057075 Vib (Bot) 2 0.631702D+00 -0.199488 -0.459338 Vib (Bot) 3 0.347512D+00 -0.459030 -1.056957 Vib (Bot) 4 0.310979D+00 -0.507269 -1.168030 Vib (Bot) 5 0.268121D+00 -0.571670 -1.316319 Vib (V=0) 0.336170D+01 0.526559 1.212447 Vib (V=0) 1 0.167086D+01 0.222941 0.513341 Vib (V=0) 2 0.130563D+01 0.115822 0.266689 Vib (V=0) 3 0.110890D+01 0.044894 0.103372 Vib (V=0) 4 0.108882D+01 0.036956 0.085094 Vib (V=0) 5 0.106735D+01 0.028308 0.065181 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105136D+06 5.021753 11.563014 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008563 -0.000039526 0.000004746 2 6 0.000008538 0.000039539 -0.000004749 3 6 -0.000001615 -0.000039763 -0.000008092 4 6 -0.000001622 0.000039697 0.000008151 5 1 -0.000000686 0.000010011 -0.000000785 6 1 -0.000000677 -0.000010002 0.000000780 7 1 0.000004718 0.000000680 0.000008488 8 1 0.000004711 -0.000000668 -0.000008515 9 6 0.000006304 -0.000009709 0.000012401 10 1 -0.000006201 0.000009977 -0.000004895 11 1 -0.000011069 0.000009488 -0.000011768 12 6 0.000006284 0.000009710 -0.000012436 13 1 -0.000006199 -0.000009972 0.000004904 14 1 -0.000011049 -0.000009460 0.000011770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039763 RMS 0.000014313 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026429 RMS 0.000007541 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03805 0.04124 0.04526 Eigenvalues --- 0.05234 0.07531 0.08053 0.09377 0.10157 Eigenvalues --- 0.11041 0.11483 0.12466 0.12501 0.18104 Eigenvalues --- 0.18336 0.20184 0.25973 0.27281 0.28427 Eigenvalues --- 0.31778 0.31916 0.32922 0.33645 0.33925 Eigenvalues --- 0.35730 0.35763 0.35866 0.35912 0.56518 Eigenvalues --- 0.57614 Angle between quadratic step and forces= 76.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031817 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77270 -0.00001 0.00000 -0.00006 -0.00006 2.77264 R2 2.53848 0.00002 0.00000 0.00003 0.00003 2.53851 R3 2.05556 0.00000 0.00000 0.00001 0.00001 2.05557 R4 2.53848 0.00002 0.00000 0.00003 0.00003 2.53851 R5 2.05556 0.00000 0.00000 0.00001 0.00001 2.05557 R6 2.05582 0.00000 0.00000 -0.00001 -0.00001 2.05581 R7 2.85775 0.00002 0.00000 0.00004 0.00004 2.85779 R8 2.05582 0.00000 0.00000 -0.00001 -0.00001 2.05581 R9 2.85775 0.00002 0.00000 0.00004 0.00004 2.85779 R10 2.07180 0.00001 0.00000 0.00003 0.00003 2.07183 R11 2.08553 0.00001 0.00000 0.00004 0.00004 2.08557 R12 2.90945 0.00003 0.00000 0.00010 0.00010 2.90955 R13 2.07180 0.00001 0.00000 0.00003 0.00003 2.07183 R14 2.08553 0.00001 0.00000 0.00004 0.00004 2.08557 A1 2.10682 0.00001 0.00000 0.00007 0.00007 2.10689 A2 2.06899 0.00000 0.00000 0.00004 0.00004 2.06903 A3 2.10720 -0.00001 0.00000 -0.00011 -0.00011 2.10709 A4 2.10682 0.00001 0.00000 0.00007 0.00007 2.10689 A5 2.06899 0.00000 0.00000 0.00004 0.00004 2.06903 A6 2.10720 -0.00001 0.00000 -0.00011 -0.00011 2.10709 A7 2.10850 0.00000 0.00000 -0.00002 -0.00002 2.10848 A8 2.10151 -0.00001 0.00000 0.00000 0.00000 2.10151 A9 2.07109 0.00001 0.00000 0.00001 0.00001 2.07111 A10 2.10850 0.00000 0.00000 -0.00002 -0.00002 2.10848 A11 2.10151 -0.00001 0.00000 0.00000 0.00000 2.10151 A12 2.07109 0.00001 0.00000 0.00001 0.00001 2.07111 A13 1.93493 0.00000 0.00000 -0.00004 -0.00004 1.93489 A14 1.89248 0.00000 0.00000 -0.00001 -0.00001 1.89247 A15 1.95304 0.00000 0.00000 0.00013 0.00013 1.95317 A16 1.84967 -0.00001 0.00000 -0.00016 -0.00016 1.84951 A17 1.91889 0.00001 0.00000 0.00001 0.00001 1.91889 A18 1.91168 0.00000 0.00000 0.00006 0.00006 1.91174 A19 1.95304 0.00000 0.00000 0.00013 0.00013 1.95317 A20 1.93493 0.00000 0.00000 -0.00004 -0.00004 1.93489 A21 1.89248 0.00000 0.00000 -0.00001 -0.00001 1.89247 A22 1.91889 0.00001 0.00000 0.00001 0.00001 1.91889 A23 1.91168 0.00000 0.00000 0.00006 0.00006 1.91174 A24 1.84967 -0.00001 0.00000 -0.00016 -0.00016 1.84951 D1 -0.24075 0.00000 0.00000 0.00010 0.00010 -0.24065 D2 2.92080 0.00000 0.00000 0.00024 0.00024 2.92104 D3 2.92080 0.00000 0.00000 0.00024 0.00024 2.92104 D4 -0.20083 0.00000 0.00000 0.00039 0.00039 -0.20045 D5 -3.10523 0.00000 0.00000 0.00018 0.00018 -3.10504 D6 -0.03385 0.00000 0.00000 0.00009 0.00009 -0.03376 D7 0.01597 0.00000 0.00000 0.00004 0.00004 0.01601 D8 3.08734 0.00000 0.00000 -0.00006 -0.00006 3.08729 D9 -3.10523 0.00000 0.00000 0.00018 0.00018 -3.10504 D10 -0.03385 0.00000 0.00000 0.00009 0.00009 -0.03376 D11 0.01597 0.00000 0.00000 0.00004 0.00004 0.01601 D12 3.08734 0.00000 0.00000 -0.00006 -0.00006 3.08729 D13 0.52530 0.00000 0.00000 -0.00043 -0.00043 0.52487 D14 2.67445 0.00000 0.00000 -0.00036 -0.00036 2.67410 D15 -1.58508 -0.00001 0.00000 -0.00058 -0.00058 -1.58566 D16 -2.68502 0.00000 0.00000 -0.00053 -0.00053 -2.68555 D17 -0.53587 0.00000 0.00000 -0.00045 -0.00045 -0.53632 D18 1.48778 -0.00001 0.00000 -0.00067 -0.00067 1.48711 D19 2.67446 0.00000 0.00000 -0.00036 -0.00036 2.67410 D20 -1.58508 -0.00001 0.00000 -0.00058 -0.00058 -1.58566 D21 0.52530 0.00000 0.00000 -0.00043 -0.00043 0.52487 D22 -0.53587 0.00000 0.00000 -0.00045 -0.00045 -0.53632 D23 1.48778 -0.00001 0.00000 -0.00067 -0.00067 1.48711 D24 -2.68502 0.00000 0.00000 -0.00053 -0.00053 -2.68555 D25 -0.73704 0.00000 0.00000 0.00056 0.00056 -0.73648 D26 -2.89525 0.00000 0.00000 0.00051 0.00051 -2.89474 D27 1.36217 0.00000 0.00000 0.00067 0.00067 1.36283 D28 -2.89525 0.00000 0.00000 0.00051 0.00051 -2.89474 D29 1.22973 0.00000 0.00000 0.00046 0.00046 1.23019 D30 -0.79604 0.00000 0.00000 0.00062 0.00062 -0.79542 D31 1.36217 0.00000 0.00000 0.00067 0.00067 1.36283 D32 -0.79604 0.00000 0.00000 0.00062 0.00062 -0.79542 D33 -2.82181 0.00000 0.00000 0.00077 0.00077 -2.82103 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-2.031183D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5123 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0963 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5396 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0963 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7119 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5444 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7337 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7119 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.5444 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7337 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.8082 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4076 -DE/DX = 0.0 ! ! A9 A(7,3,12) 118.6649 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.8082 -DE/DX = 0.0 ! ! A11 A(1,4,9) 120.4076 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6649 -DE/DX = 0.0 ! ! A13 A(4,9,10) 110.8633 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.4311 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9008 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9784 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9441 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5311 -DE/DX = 0.0 ! ! A19 A(3,12,9) 111.9008 -DE/DX = 0.0 ! ! A20 A(3,12,13) 110.8633 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.4311 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9441 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5311 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9784 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -13.794 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 167.3495 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 167.3495 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -11.507 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -177.9164 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -1.9395 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.9149 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 176.8918 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) -177.9164 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -1.9395 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) 0.9149 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) 176.8918 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) 30.0975 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 153.235 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -90.8185 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) -153.8405 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -30.7029 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 85.2436 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 153.235 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -90.8184 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) 30.0975 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -30.7029 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 85.2437 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) -153.8404 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) -42.2295 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -165.8856 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 78.0465 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -165.8856 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 70.4582 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -45.6096 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 78.0465 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -45.6096 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -161.6775 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C6H8|ZL8215|28-Nov -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2545848779,0.7049944366,0.202933 7933|C,1.2545810769,-0.704921429,-0.2032081429|C,0.1080487871,-1.40259 23254,-0.2597204375|C,0.1080251136,1.4026000335,0.2596944517|H,2.20531 7565,1.1779681202,0.4387547296|H,2.2052895895,-1.1778411311,-0.4392346 607|H,0.1100013331,-2.4568722131,-0.5280522349|H,0.1099756021,2.456879 7937,0.5280267066|C,-1.2009139323,0.7574571408,-0.1370295221|H,-2.0427 161677,1.2313408142,0.3814154058|H,-1.366635088,0.937552401,-1.2131645 155|C,-1.2008411282,-0.7575242127,0.1372869716|H,-2.0427283786,-1.2314 556827,-0.3809762316|H,-1.3663195005,-0.937629556,1.2134576465||Versio 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Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 12:41:54 2017.