Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6592. 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 23-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\CYCLOHEXADIENE_OPTIMISATION_B3L YP.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- CYCLOHEXADIENE_OPTIMISATION_B3LYP --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.09114 0.33654 -0.31181 C -0.00067 2.93726 0.38087 H 1.46586 -0.65971 -0.42121 H -0.40449 3.92262 0.48532 C 1.90994 1.33454 0.10185 H 2.95163 1.14401 0.25513 C 1.34087 2.7484 0.3344 H 2.0036 3.5773 0.47083 C -0.37382 0.65798 -0.65365 H -0.40633 1.03171 -1.65573 H -0.97398 -0.22475 -0.57951 C -0.93514 1.71714 0.31487 H -1.01015 1.30314 1.29868 H -1.90562 2.0116 -0.02623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.07 estimate D2E/DX2 ! ! R2 R(1,5) 1.3556 estimate D2E/DX2 ! ! R3 R(1,9) 1.5383 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,7) 1.3556 estimate D2E/DX2 ! ! R6 R(2,12) 1.5383 estimate D2E/DX2 ! ! R7 R(5,6) 1.07 estimate D2E/DX2 ! ! R8 R(5,7) 1.5417 estimate D2E/DX2 ! ! R9 R(7,8) 1.07 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5411 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(3,1,5) 120.3409 estimate D2E/DX2 ! ! A2 A(3,1,9) 120.3553 estimate D2E/DX2 ! ! A3 A(5,1,9) 119.2886 estimate D2E/DX2 ! ! A4 A(4,2,7) 120.3409 estimate D2E/DX2 ! ! A5 A(4,2,12) 120.3553 estimate D2E/DX2 ! ! A6 A(7,2,12) 119.2886 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.0436 estimate D2E/DX2 ! ! A8 A(1,5,7) 119.8834 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0688 estimate D2E/DX2 ! ! A10 A(2,7,5) 119.8834 estimate D2E/DX2 ! ! A11 A(2,7,8) 120.0436 estimate D2E/DX2 ! ! A12 A(5,7,8) 120.0688 estimate D2E/DX2 ! ! A13 A(1,9,10) 108.0614 estimate D2E/DX2 ! ! A14 A(1,9,11) 110.2656 estimate D2E/DX2 ! ! A15 A(1,9,12) 110.5385 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.6334 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.722 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.6117 estimate D2E/DX2 ! ! A19 A(2,12,9) 110.5385 estimate D2E/DX2 ! ! A20 A(2,12,13) 108.0614 estimate D2E/DX2 ! ! A21 A(2,12,14) 110.2656 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.722 estimate D2E/DX2 ! ! A23 A(9,12,14) 108.6117 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.6334 estimate D2E/DX2 ! ! D1 D(3,1,5,6) 4.2843 estimate D2E/DX2 ! ! D2 D(3,1,5,7) -176.4621 estimate D2E/DX2 ! ! D3 D(9,1,5,6) -174.2995 estimate D2E/DX2 ! ! D4 D(9,1,5,7) 4.9542 estimate D2E/DX2 ! ! D5 D(3,1,9,10) -95.8362 estimate D2E/DX2 ! ! D6 D(3,1,9,11) 23.975 estimate D2E/DX2 ! ! D7 D(3,1,9,12) 144.0834 estimate D2E/DX2 ! ! D8 D(5,1,9,10) 82.7473 estimate D2E/DX2 ! ! D9 D(5,1,9,11) -157.4415 estimate D2E/DX2 ! ! D10 D(5,1,9,12) -37.3331 estimate D2E/DX2 ! ! D11 D(4,2,7,5) -176.4621 estimate D2E/DX2 ! ! D12 D(4,2,7,8) 4.2843 estimate D2E/DX2 ! ! D13 D(12,2,7,5) 4.9542 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -174.2995 estimate D2E/DX2 ! ! D15 D(4,2,12,9) 144.0834 estimate D2E/DX2 ! ! D16 D(4,2,12,13) -95.8362 estimate D2E/DX2 ! ! D17 D(4,2,12,14) 23.975 estimate D2E/DX2 ! ! D18 D(7,2,12,9) -37.3331 estimate D2E/DX2 ! ! D19 D(7,2,12,13) 82.7473 estimate D2E/DX2 ! ! D20 D(7,2,12,14) -157.4415 estimate D2E/DX2 ! ! D21 D(1,5,7,2) 12.8327 estimate D2E/DX2 ! ! D22 D(1,5,7,8) -167.9138 estimate D2E/DX2 ! ! D23 D(6,5,7,2) -167.9138 estimate D2E/DX2 ! ! D24 D(6,5,7,8) 11.3396 estimate D2E/DX2 ! ! D25 D(1,9,12,2) 51.5413 estimate D2E/DX2 ! ! D26 D(1,9,12,13) -67.5379 estimate D2E/DX2 ! ! D27 D(1,9,12,14) 172.6366 estimate D2E/DX2 ! ! D28 D(10,9,12,2) -67.5379 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 173.3829 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 53.5574 estimate D2E/DX2 ! ! D31 D(11,9,12,2) 172.6366 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 53.5574 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -66.2681 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 1.091138 0.336538 -0.311813 2 6 0 -0.000674 2.937262 0.380869 3 1 0 1.465860 -0.659713 -0.421206 4 1 0 -0.404489 3.922617 0.485317 5 6 0 1.909943 1.334543 0.101853 6 1 0 2.951626 1.144009 0.255126 7 6 0 1.340872 2.748395 0.334401 8 1 0 2.003599 3.577298 0.470830 9 6 0 -0.373818 0.657983 -0.653650 10 1 0 -0.406326 1.031715 -1.655731 11 1 0 -0.973976 -0.224748 -0.579512 12 6 0 -0.935136 1.717140 0.314872 13 1 0 -1.010150 1.303137 1.298678 14 1 0 -1.905621 2.011603 -0.026230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.904416 0.000000 3 H 1.070000 3.966394 0.000000 4 H 3.966394 1.070000 5.031674 0.000000 5 C 1.355572 2.509386 2.108994 3.493103 0.000000 6 H 2.105908 3.456536 2.432764 4.363159 1.070000 7 C 2.509386 1.355572 3.493103 2.108994 1.541719 8 H 3.456536 2.105908 4.363159 2.432764 2.274833 9 C 1.538270 2.530727 2.274812 3.457748 2.498816 10 H 2.128798 2.818405 2.808925 3.597417 2.923338 11 H 2.156710 3.444991 2.483355 4.319585 3.348527 12 C 2.530727 1.538270 3.457748 2.274812 2.878581 13 H 2.818405 2.128798 3.597417 2.808925 3.155997 14 H 3.444991 2.156710 4.319585 2.483355 3.877285 6 7 8 9 10 6 H 0.000000 7 C 2.274833 0.000000 8 H 2.620339 1.070000 0.000000 9 C 3.481476 2.878581 3.929245 0.000000 10 H 3.865207 3.155997 4.099999 1.070000 0.000000 11 H 4.240338 3.877285 4.942138 1.070000 1.749050 12 C 3.929245 2.498816 3.481476 1.541079 2.152377 13 H 4.099999 2.923338 3.865207 2.152377 3.027674 14 H 4.942138 3.348527 4.240338 2.138308 2.421434 11 12 13 14 11 H 0.000000 12 C 2.138308 0.000000 13 H 2.421434 1.070000 0.000000 14 H 2.485025 1.070000 1.749050 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 1.450683 0.100160 0.066536 2 6 0 -1.450683 0.100159 -0.066536 3 1 0 2.501641 0.084431 0.266883 4 1 0 -2.501641 0.084430 -0.266883 5 6 0 0.763699 1.268134 0.104822 6 1 0 1.282391 2.189608 0.268359 7 6 0 -0.763700 1.268133 -0.104822 8 1 0 -1.282392 2.189607 -0.268359 9 6 0 0.709697 -1.197064 -0.300104 10 1 0 0.650628 -1.255194 -1.366889 11 1 0 1.240100 -2.046217 0.077403 12 6 0 -0.709696 -1.197064 0.300104 13 1 0 -0.650627 -1.255195 1.366889 14 1 0 -1.240099 -2.046218 -0.077403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030837 2.6467008 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 217.1701763010 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= 1.77D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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) = -233.410067210 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0102 ********************************************************************** 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 -- -10.18381 -10.18362 -10.18193 -10.18192 -10.17940 Alpha occ. eigenvalues -- -10.17920 -0.82214 -0.73218 -0.72969 -0.61469 Alpha occ. eigenvalues -- -0.57715 -0.49736 -0.49561 -0.44093 -0.41208 Alpha occ. eigenvalues -- -0.40441 -0.38406 -0.36991 -0.32699 -0.31226 Alpha occ. eigenvalues -- -0.29025 -0.20880 Alpha virt. eigenvalues -- -0.01617 0.07914 0.10772 0.14546 0.14601 Alpha virt. eigenvalues -- 0.16434 0.16929 0.17186 0.19715 0.21287 Alpha virt. eigenvalues -- 0.22137 0.24483 0.26869 0.33252 0.37307 Alpha virt. eigenvalues -- 0.45561 0.49068 0.53778 0.55738 0.57558 Alpha virt. eigenvalues -- 0.57632 0.59216 0.61216 0.63263 0.63327 Alpha virt. eigenvalues -- 0.64273 0.66279 0.72869 0.73252 0.76590 Alpha virt. eigenvalues -- 0.82451 0.85375 0.86770 0.88287 0.89691 Alpha virt. eigenvalues -- 0.92233 0.93205 0.94314 0.96095 0.98004 Alpha virt. eigenvalues -- 1.03998 1.06319 1.11863 1.15229 1.27195 Alpha virt. eigenvalues -- 1.32781 1.40396 1.42801 1.49672 1.51051 Alpha virt. eigenvalues -- 1.54126 1.64477 1.68536 1.71332 1.83419 Alpha virt. eigenvalues -- 1.88967 1.89898 1.91478 1.95036 1.99412 Alpha virt. eigenvalues -- 2.04558 2.04818 2.14943 2.19571 2.19682 Alpha virt. eigenvalues -- 2.22805 2.30780 2.39360 2.41074 2.49749 Alpha virt. eigenvalues -- 2.51184 2.54395 2.58958 2.66924 2.67887 Alpha virt. eigenvalues -- 2.73244 2.90225 3.09371 4.07988 4.16443 Alpha virt. eigenvalues -- 4.17693 4.38394 4.38683 4.57504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945360 -0.036475 0.362910 0.000302 0.657546 -0.050632 2 C -0.036475 4.945360 0.000302 0.362910 -0.029819 0.004691 3 H 0.362910 0.000302 0.595547 0.000014 -0.037844 -0.007605 4 H 0.000302 0.362910 0.000014 0.595547 0.004428 -0.000141 5 C 0.657546 -0.029819 -0.037844 0.004428 4.854519 0.361654 6 H -0.050632 0.004691 -0.007605 -0.000141 0.361654 0.607886 7 C -0.029819 0.657546 0.004428 -0.037844 0.419318 -0.043628 8 H 0.004691 -0.050632 -0.000141 -0.007605 -0.043628 -0.003170 9 C 0.371270 -0.029731 -0.048637 0.003386 -0.038224 0.006188 10 H -0.039715 0.001918 0.002926 0.000203 -0.007971 -0.000160 11 H -0.029926 0.004356 -0.004266 -0.000157 0.003812 -0.000158 12 C -0.029731 0.371270 0.003386 -0.048637 -0.023939 -0.000029 13 H 0.001918 -0.039715 0.000203 0.002926 0.003631 -0.000009 14 H 0.004356 -0.029926 -0.000157 -0.004266 0.000769 0.000009 7 8 9 10 11 12 1 C -0.029819 0.004691 0.371270 -0.039715 -0.029926 -0.029731 2 C 0.657546 -0.050632 -0.029731 0.001918 0.004356 0.371270 3 H 0.004428 -0.000141 -0.048637 0.002926 -0.004266 0.003386 4 H -0.037844 -0.007605 0.003386 0.000203 -0.000157 -0.048637 5 C 0.419318 -0.043628 -0.038224 -0.007971 0.003812 -0.023939 6 H -0.043628 -0.003170 0.006188 -0.000160 -0.000158 -0.000029 7 C 4.854519 0.361654 -0.023939 0.003631 0.000769 -0.038224 8 H 0.361654 0.607886 -0.000029 -0.000009 0.000009 0.006188 9 C -0.023939 -0.000029 5.011240 0.366790 0.365549 0.385147 10 H 0.003631 -0.000009 0.366790 0.585717 -0.034605 -0.037960 11 H 0.000769 0.000009 0.365549 -0.034605 0.597772 -0.036099 12 C -0.038224 0.006188 0.385147 -0.037960 -0.036099 5.011240 13 H -0.007971 -0.000160 -0.037960 0.006808 -0.005170 0.366790 14 H 0.003812 -0.000158 -0.036099 -0.005170 -0.001510 0.365549 13 14 1 C 0.001918 0.004356 2 C -0.039715 -0.029926 3 H 0.000203 -0.000157 4 H 0.002926 -0.004266 5 C 0.003631 0.000769 6 H -0.000009 0.000009 7 C -0.007971 0.003812 8 H -0.000160 -0.000158 9 C -0.037960 -0.036099 10 H 0.006808 -0.005170 11 H -0.005170 -0.001510 12 C 0.366790 0.365549 13 H 0.585717 -0.034605 14 H -0.034605 0.597772 Mulliken charges: 1 1 C -0.132055 2 C -0.132055 3 H 0.128936 4 H 0.128936 5 C -0.124254 6 H 0.125104 7 C -0.124254 8 H 0.125104 9 C -0.294950 10 H 0.157596 11 H 0.139624 12 C -0.294950 13 H 0.157596 14 H 0.139624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003119 2 C -0.003119 5 C 0.000850 7 C 0.000850 9 C 0.002269 12 C 0.002269 Electronic spatial extent (au): = 511.9023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3865 Z= 0.0000 Tot= 0.3865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3742 YY= -34.2445 ZZ= -38.3961 XY= 0.0000 XZ= 0.7288 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2974 YY= 1.4271 ZZ= -2.7245 XY= 0.0000 XZ= 0.7288 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.3139 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0833 XXZ= 0.0000 XZZ= 0.0000 YZZ= -2.8282 YYZ= 0.0000 XYZ= 0.7009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -298.3544 YYYY= -302.7659 ZZZZ= -62.6343 XXXY= 0.0000 XXXZ= 6.5528 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.5781 ZZZY= 0.0000 XXYY= -101.4600 XXZZ= -67.8738 YYZZ= -65.5694 XXYZ= 0.0000 YYXZ= 3.0963 ZZXY= 0.0000 N-N= 2.171701763010D+02 E-N=-9.741294259418D+02 KE= 2.310560688383D+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 -0.005307177 0.029670090 0.004894872 2 6 0.016661292 -0.025417531 -0.002964996 3 1 0.003830402 -0.011345380 -0.005252964 4 1 -0.006074304 0.010504957 0.004871565 5 6 -0.034080274 0.021778868 0.001499056 6 1 0.011847715 0.000850437 0.005027302 7 6 -0.009828506 -0.038224461 -0.008962306 8 1 0.010425751 0.007491868 -0.001241443 9 6 0.021804033 0.002672053 0.030481443 10 1 -0.003110513 0.005109424 -0.019872997 11 1 -0.009968759 -0.015014668 -0.002922760 12 6 0.026068888 0.015258271 -0.022344409 13 1 -0.004714996 -0.008040393 0.018542890 14 1 -0.017553551 0.004706465 -0.001755254 ------------------------------------------------------------------- Cartesian Forces: Max 0.038224461 RMS 0.015558755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037115575 RMS 0.007857505 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 --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-1.44903158D-02 EMin= 4.85562860D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03299480 RMS(Int)= 0.00078922 Iteration 2 RMS(Cart)= 0.00070952 RMS(Int)= 0.00014745 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00014745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01244 0.00000 0.03216 0.03216 2.05417 R2 2.56166 -0.01362 0.00000 -0.02611 -0.02614 2.53552 R3 2.90691 -0.01147 0.00000 -0.03535 -0.03538 2.87153 R4 2.02201 0.01244 0.00000 0.03216 0.03216 2.05417 R5 2.56166 -0.01362 0.00000 -0.02611 -0.02614 2.53552 R6 2.90691 -0.01147 0.00000 -0.03535 -0.03538 2.87153 R7 2.02201 0.01210 0.00000 0.03129 0.03129 2.05330 R8 2.91343 -0.03712 0.00000 -0.12997 -0.12997 2.78345 R9 2.02201 0.01210 0.00000 0.03129 0.03129 2.05330 R10 2.02201 0.02050 0.00000 0.05299 0.05299 2.07500 R11 2.02201 0.01777 0.00000 0.04595 0.04595 2.06796 R12 2.91222 -0.00358 0.00000 -0.00719 -0.00709 2.90513 R13 2.02201 0.02050 0.00000 0.05299 0.05299 2.07500 R14 2.02201 0.01777 0.00000 0.04595 0.04595 2.06796 A1 2.10034 0.00071 0.00000 0.00235 0.00248 2.10283 A2 2.10060 -0.00254 0.00000 -0.01623 -0.01608 2.08451 A3 2.08198 0.00180 0.00000 0.01361 0.01328 2.09526 A4 2.10034 0.00071 0.00000 0.00235 0.00248 2.10283 A5 2.10060 -0.00254 0.00000 -0.01623 -0.01608 2.08451 A6 2.08198 0.00180 0.00000 0.01361 0.01328 2.09526 A7 2.09516 0.00246 0.00000 0.01876 0.01885 2.11400 A8 2.09236 0.00264 0.00000 0.00575 0.00539 2.09775 A9 2.09560 -0.00511 0.00000 -0.02474 -0.02465 2.07095 A10 2.09236 0.00264 0.00000 0.00575 0.00539 2.09775 A11 2.09516 0.00246 0.00000 0.01876 0.01885 2.11400 A12 2.09560 -0.00511 0.00000 -0.02474 -0.02465 2.07095 A13 1.88603 0.00068 0.00000 0.00004 -0.00001 1.88602 A14 1.92450 0.00240 0.00000 0.01291 0.01283 1.93733 A15 1.92926 -0.00441 0.00000 -0.00571 -0.00607 1.92319 A16 1.91346 -0.00279 0.00000 -0.02833 -0.02821 1.88525 A17 1.91501 0.00066 0.00000 -0.00881 -0.00869 1.90632 A18 1.89563 0.00340 0.00000 0.02913 0.02906 1.92469 A19 1.92926 -0.00441 0.00000 -0.00571 -0.00607 1.92319 A20 1.88603 0.00068 0.00000 0.00004 -0.00001 1.88602 A21 1.92450 0.00240 0.00000 0.01291 0.01283 1.93733 A22 1.91501 0.00066 0.00000 -0.00881 -0.00869 1.90632 A23 1.89563 0.00340 0.00000 0.02913 0.02906 1.92469 A24 1.91346 -0.00279 0.00000 -0.02833 -0.02821 1.88525 D1 0.07477 -0.00139 0.00000 -0.04421 -0.04423 0.03054 D2 -3.07984 -0.00271 0.00000 -0.06477 -0.06502 3.13832 D3 -3.04210 0.00000 0.00000 -0.03172 -0.03171 -3.07381 D4 0.08647 -0.00132 0.00000 -0.05228 -0.05250 0.03397 D5 -1.67266 0.00084 0.00000 0.04198 0.04189 -1.63077 D6 0.41844 -0.00073 0.00000 0.01511 0.01502 0.43347 D7 2.51473 0.00222 0.00000 0.05611 0.05603 2.57076 D8 1.44421 -0.00051 0.00000 0.02976 0.02976 1.47397 D9 -2.74787 -0.00207 0.00000 0.00289 0.00289 -2.74498 D10 -0.65159 0.00088 0.00000 0.04389 0.04390 -0.60768 D11 -3.07984 -0.00271 0.00000 -0.06477 -0.06502 3.13832 D12 0.07477 -0.00139 0.00000 -0.04421 -0.04423 0.03054 D13 0.08647 -0.00132 0.00000 -0.05228 -0.05250 0.03397 D14 -3.04210 0.00000 0.00000 -0.03172 -0.03171 -3.07381 D15 2.51473 0.00222 0.00000 0.05611 0.05603 2.57076 D16 -1.67266 0.00084 0.00000 0.04198 0.04189 -1.63077 D17 0.41844 -0.00073 0.00000 0.01511 0.01502 0.43347 D18 -0.65159 0.00088 0.00000 0.04389 0.04390 -0.60768 D19 1.44421 -0.00051 0.00000 0.02976 0.02976 1.47397 D20 -2.74787 -0.00207 0.00000 0.00289 0.00289 -2.74498 D21 0.22397 0.00331 0.00000 0.06282 0.06238 0.28636 D22 -2.93065 0.00205 0.00000 0.04257 0.04242 -2.88823 D23 -2.93065 0.00205 0.00000 0.04257 0.04242 -2.88823 D24 0.19791 0.00078 0.00000 0.02233 0.02246 0.22038 D25 0.89957 -0.00376 0.00000 -0.04807 -0.04825 0.85131 D26 -1.17876 -0.00229 0.00000 -0.03906 -0.03919 -1.21794 D27 3.01308 -0.00135 0.00000 -0.01701 -0.01704 2.99603 D28 -1.17876 -0.00229 0.00000 -0.03906 -0.03919 -1.21794 D29 3.02610 -0.00081 0.00000 -0.03004 -0.03012 2.99599 D30 0.93475 0.00012 0.00000 -0.00800 -0.00797 0.92678 D31 3.01308 -0.00135 0.00000 -0.01701 -0.01704 2.99603 D32 0.93475 0.00012 0.00000 -0.00800 -0.00797 0.92678 D33 -1.15660 0.00106 0.00000 0.01405 0.01417 -1.14243 Item Value Threshold Converged? Maximum Force 0.037116 0.000450 NO RMS Force 0.007858 0.000300 NO Maximum Displacement 0.097642 0.001800 NO RMS Displacement 0.033195 0.001200 NO Predicted change in Energy=-7.917065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084877 0.367581 -0.306978 2 6 0 0.016172 2.910184 0.377833 3 1 0 1.479380 -0.635116 -0.450427 4 1 0 -0.387618 3.909403 0.519704 5 6 0 1.882264 1.357854 0.121743 6 1 0 2.939315 1.187537 0.306796 7 6 0 1.341922 2.715111 0.309985 8 1 0 2.037762 3.541954 0.422874 9 6 0 -0.369461 0.652903 -0.642427 10 1 0 -0.414269 1.023448 -1.675085 11 1 0 -0.971687 -0.258902 -0.583576 12 6 0 -0.932032 1.725015 0.304918 13 1 0 -1.026719 1.302223 1.313866 14 1 0 -1.927058 2.038584 -0.025421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841817 0.000000 3 H 1.087020 3.923792 0.000000 4 H 3.923792 1.087020 5.007942 0.000000 5 C 1.341741 2.440822 2.112256 3.438189 0.000000 6 H 2.118487 3.393717 2.454967 4.303762 1.086558 7 C 2.440822 1.341741 3.438189 2.112256 1.472940 8 H 3.393717 2.118487 4.303762 2.454967 2.210239 9 C 1.519550 2.506983 2.261431 3.457697 2.480157 10 H 2.132912 2.821263 2.799380 3.625816 2.935044 11 H 2.167589 3.455904 2.483344 4.351221 3.355058 12 C 2.506983 1.519550 3.457697 2.261431 2.844051 13 H 2.821263 2.132912 3.625816 2.799380 3.144270 14 H 3.455904 2.167589 4.351221 2.483344 3.872465 6 7 8 9 10 6 H 0.000000 7 C 2.210239 0.000000 8 H 2.523797 1.086558 0.000000 9 C 3.483512 2.844051 3.908479 0.000000 10 H 3.898884 3.144270 4.093502 1.098041 0.000000 11 H 4.263905 3.872465 4.951387 1.094316 1.773845 12 C 3.908479 2.480157 3.483512 1.537327 2.163489 13 H 4.093502 2.935044 3.898884 2.163489 3.063762 14 H 4.951387 3.355058 4.263905 2.174148 2.457727 11 12 13 14 11 H 0.000000 12 C 2.174148 0.000000 13 H 2.457727 1.098041 0.000000 14 H 2.550042 1.094316 1.773845 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 0.106937 -1.419445 0.064470 2 6 0 0.106937 1.419445 -0.064470 3 1 0 0.101916 -2.492811 0.236146 4 1 0 0.101916 2.492811 -0.236146 5 6 0 1.254792 -0.726814 0.118869 6 1 0 2.202476 -1.224124 0.306445 7 6 0 1.254792 0.726814 -0.118869 8 1 0 2.202476 1.224124 -0.306445 9 6 0 -1.191976 -0.713274 -0.286503 10 1 0 -1.267392 -0.663338 -1.380812 11 1 0 -2.055516 -1.272040 0.087136 12 6 0 -1.191976 0.713274 0.286503 13 1 0 -1.267392 0.663338 1.380812 14 1 0 -2.055516 1.272040 -0.087136 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0788039 5.0421201 2.7083078 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 218.9410908668 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= 1.53D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\CYCLOHEXADIENE_OPTIMISATION_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707105 0.001748 0.001748 0.707105 Ang= 90.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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) = -233.418166734 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 -0.002270458 -0.001941447 0.000047742 2 6 -0.002843410 0.000026098 -0.000916955 3 1 -0.000206255 -0.000477929 -0.001895793 4 1 -0.001003987 0.000024645 0.001690086 5 6 -0.001167195 0.005446982 0.000256491 6 1 0.000535019 -0.000582218 0.000969401 7 6 0.002734994 -0.004859779 0.000009990 8 1 0.000289028 0.000890857 -0.000829336 9 6 0.005069442 -0.000298253 0.007233646 10 1 -0.002036238 -0.000724851 -0.003238042 11 1 -0.000567296 -0.000573575 -0.001460745 12 6 0.005514557 0.004262384 -0.005434666 13 1 -0.002852868 -0.001106314 0.002407033 14 1 -0.001195335 -0.000086600 0.001161148 ------------------------------------------------------------------- Cartesian Forces: Max 0.007233646 RMS 0.002595868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002886702 RMS 0.001020208 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= -8.10D-03 DEPred=-7.92D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1173D-01 Trust test= 1.02D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00811 0.00876 0.01274 0.01451 Eigenvalues --- 0.01607 0.01936 0.03856 0.04173 0.05471 Eigenvalues --- 0.05949 0.08686 0.08847 0.08965 0.11682 Eigenvalues --- 0.15887 0.15987 0.15994 0.16117 0.20094 Eigenvalues --- 0.20495 0.22000 0.26952 0.27510 0.27803 Eigenvalues --- 0.28029 0.35892 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37544 0.50872 Eigenvalues --- 0.54054 RFO step: Lambda=-8.65726933D-04 EMin= 4.72711682D-03 Quartic linear search produced a step of 0.10815. Iteration 1 RMS(Cart)= 0.03396244 RMS(Int)= 0.00072822 Iteration 2 RMS(Cart)= 0.00080391 RMS(Int)= 0.00015409 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05417 0.00062 0.00348 -0.00107 0.00241 2.05658 R2 2.53552 0.00228 -0.00283 0.00672 0.00395 2.53948 R3 2.87153 -0.00229 -0.00383 -0.00550 -0.00940 2.86214 R4 2.05417 0.00062 0.00348 -0.00107 0.00241 2.05658 R5 2.53552 0.00228 -0.00283 0.00672 0.00395 2.53948 R6 2.87153 -0.00229 -0.00383 -0.00550 -0.00940 2.86214 R7 2.05330 0.00078 0.00338 -0.00051 0.00287 2.05617 R8 2.78345 -0.00262 -0.01406 0.00120 -0.01273 2.77073 R9 2.05330 0.00078 0.00338 -0.00051 0.00287 2.05617 R10 2.07500 0.00289 0.00573 0.00379 0.00952 2.08451 R11 2.06796 0.00071 0.00497 -0.00203 0.00294 2.07090 R12 2.90513 0.00029 -0.00077 0.00304 0.00220 2.90732 R13 2.07500 0.00289 0.00573 0.00379 0.00952 2.08451 R14 2.06796 0.00071 0.00497 -0.00203 0.00294 2.07090 A1 2.10283 0.00140 0.00027 0.00513 0.00543 2.10825 A2 2.08451 -0.00051 -0.00174 -0.00593 -0.00763 2.07689 A3 2.09526 -0.00090 0.00144 -0.00015 0.00079 2.09605 A4 2.10283 0.00140 0.00027 0.00513 0.00543 2.10825 A5 2.08451 -0.00051 -0.00174 -0.00593 -0.00763 2.07689 A6 2.09526 -0.00090 0.00144 -0.00015 0.00079 2.09605 A7 2.11400 -0.00046 0.00204 -0.00692 -0.00485 2.10916 A8 2.09775 0.00042 0.00058 0.00669 0.00707 2.10482 A9 2.07095 0.00005 -0.00267 0.00078 -0.00186 2.06909 A10 2.09775 0.00042 0.00058 0.00669 0.00707 2.10482 A11 2.11400 -0.00046 0.00204 -0.00692 -0.00485 2.10916 A12 2.07095 0.00005 -0.00267 0.00078 -0.00186 2.06909 A13 1.88602 0.00038 0.00000 0.00590 0.00591 1.89193 A14 1.93733 -0.00025 0.00139 -0.00180 -0.00030 1.93703 A15 1.92319 0.00078 -0.00066 0.01888 0.01759 1.94078 A16 1.88525 -0.00115 -0.00305 -0.02253 -0.02563 1.85962 A17 1.90632 -0.00041 -0.00094 -0.00042 -0.00134 1.90498 A18 1.92469 0.00059 0.00314 -0.00075 0.00243 1.92712 A19 1.92319 0.00078 -0.00066 0.01888 0.01759 1.94078 A20 1.88602 0.00038 0.00000 0.00590 0.00591 1.89193 A21 1.93733 -0.00025 0.00139 -0.00180 -0.00030 1.93703 A22 1.90632 -0.00041 -0.00094 -0.00042 -0.00134 1.90498 A23 1.92469 0.00059 0.00314 -0.00075 0.00243 1.92712 A24 1.88525 -0.00115 -0.00305 -0.02253 -0.02563 1.85962 D1 0.03054 -0.00071 -0.00478 -0.04001 -0.04489 -0.01435 D2 3.13832 -0.00038 -0.00703 -0.02100 -0.02816 3.11017 D3 -3.07381 -0.00041 -0.00343 -0.01012 -0.01353 -3.08733 D4 0.03397 -0.00007 -0.00568 0.00889 0.00321 0.03718 D5 -1.63077 0.00111 0.00453 0.08180 0.08625 -1.54452 D6 0.43347 -0.00019 0.00162 0.05697 0.05853 0.49200 D7 2.57076 0.00092 0.00606 0.06779 0.07377 2.64453 D8 1.47397 0.00085 0.00322 0.05246 0.05572 1.52969 D9 -2.74498 -0.00046 0.00031 0.02762 0.02800 -2.71697 D10 -0.60768 0.00066 0.00475 0.03845 0.04324 -0.56444 D11 3.13832 -0.00038 -0.00703 -0.02100 -0.02816 3.11017 D12 0.03054 -0.00071 -0.00478 -0.04001 -0.04489 -0.01435 D13 0.03397 -0.00007 -0.00568 0.00889 0.00321 0.03718 D14 -3.07381 -0.00041 -0.00343 -0.01012 -0.01353 -3.08733 D15 2.57076 0.00092 0.00606 0.06779 0.07377 2.64453 D16 -1.63077 0.00111 0.00453 0.08180 0.08625 -1.54452 D17 0.43347 -0.00019 0.00162 0.05697 0.05853 0.49200 D18 -0.60768 0.00066 0.00475 0.03845 0.04324 -0.56444 D19 1.47397 0.00085 0.00322 0.05246 0.05572 1.52969 D20 -2.74498 -0.00046 0.00031 0.02762 0.02800 -2.71697 D21 0.28636 -0.00020 0.00675 -0.03559 -0.02898 0.25737 D22 -2.88823 0.00012 0.00459 -0.01720 -0.01269 -2.90091 D23 -2.88823 0.00012 0.00459 -0.01720 -0.01269 -2.90091 D24 0.22038 0.00043 0.00243 0.00119 0.00361 0.22398 D25 0.85131 -0.00016 -0.00522 -0.05490 -0.06031 0.79100 D26 -1.21794 -0.00085 -0.00424 -0.07313 -0.07743 -1.29537 D27 2.99603 0.00045 -0.00184 -0.04489 -0.04684 2.94919 D28 -1.21794 -0.00085 -0.00424 -0.07313 -0.07743 -1.29537 D29 2.99599 -0.00154 -0.00326 -0.09136 -0.09455 2.90143 D30 0.92678 -0.00024 -0.00086 -0.06312 -0.06396 0.86282 D31 2.99603 0.00045 -0.00184 -0.04489 -0.04684 2.94919 D32 0.92678 -0.00024 -0.00086 -0.06312 -0.06396 0.86282 D33 -1.14243 0.00106 0.00153 -0.03487 -0.03337 -1.17580 Item Value Threshold Converged? Maximum Force 0.002887 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.117126 0.001800 NO RMS Displacement 0.033866 0.001200 NO Predicted change in Energy=-5.928828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092932 0.367898 -0.311970 2 6 0 0.020648 2.914560 0.384955 3 1 0 1.496378 -0.625750 -0.497120 4 1 0 -0.383114 3.908090 0.570051 5 6 0 1.887805 1.365226 0.111587 6 1 0 2.947660 1.196207 0.290608 7 6 0 1.347629 2.711951 0.322053 8 1 0 2.044540 3.538950 0.441633 9 6 0 -0.364440 0.638309 -0.623241 10 1 0 -0.441665 0.961467 -1.675089 11 1 0 -0.961240 -0.276369 -0.533110 12 6 0 -0.932234 1.741413 0.286551 13 1 0 -1.085898 1.331777 1.299154 14 1 0 -1.916152 2.064049 -0.072258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.849735 0.000000 3 H 1.088294 3.935687 0.000000 4 H 3.935687 1.088294 5.022653 0.000000 5 C 1.343833 2.441607 2.118425 3.439974 0.000000 6 H 2.118776 3.395445 2.458914 4.304237 1.088076 7 C 2.441607 1.343833 3.439974 2.118425 1.466205 8 H 3.395445 2.118776 4.304237 2.458914 2.204217 9 C 1.514577 2.519140 2.253086 3.480770 2.478101 10 H 2.136681 2.876123 2.768191 3.704951 2.963387 11 H 2.164164 3.462511 2.482590 4.365878 3.350751 12 C 2.519140 1.514577 3.480770 2.253086 2.850395 13 H 2.876123 2.136681 3.704951 2.768191 3.202240 14 H 3.462511 2.164164 4.365878 2.482590 3.871982 6 7 8 9 10 6 H 0.000000 7 C 2.204217 0.000000 8 H 2.515329 1.088076 0.000000 9 C 3.480858 2.850395 3.918016 0.000000 10 H 3.925123 3.202240 4.159945 1.103077 0.000000 11 H 4.257523 3.871982 4.953938 1.095871 1.762474 12 C 3.918016 2.478101 3.480858 1.538489 2.167257 13 H 4.159945 2.963387 3.925123 2.167257 3.065662 14 H 4.953938 3.350751 4.257523 2.178102 2.441079 11 12 13 14 11 H 0.000000 12 C 2.178102 0.000000 13 H 2.441079 1.103077 0.000000 14 H 2.569397 1.095871 1.762474 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 0.110197 -1.423310 0.066599 2 6 0 0.110197 1.423310 -0.066599 3 1 0 0.110027 -2.503263 0.201081 4 1 0 0.110027 2.503263 -0.201081 5 6 0 1.257359 -0.724746 0.110371 6 1 0 2.207139 -1.222756 0.294259 7 6 0 1.257359 0.724746 -0.110371 8 1 0 2.207139 1.222756 -0.294259 9 6 0 -1.192884 -0.723916 -0.260158 10 1 0 -1.317713 -0.714521 -1.356109 11 1 0 -2.047486 -1.276306 0.146602 12 6 0 -1.192884 0.723916 0.260158 13 1 0 -1.317713 0.714520 1.356109 14 1 0 -2.047486 1.276306 -0.146602 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0644653 5.0460108 2.6898286 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 218.7374859571 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= 1.47D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\CYCLOHEXADIENE_OPTIMISATION_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002761 0.000000 0.000000 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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) = -233.418822405 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 -0.000238641 -0.000031810 -0.000428109 2 6 -0.000314438 -0.000175340 0.000334101 3 1 -0.000275047 0.000308609 -0.000223089 4 1 -0.000062594 -0.000435069 0.000165700 5 6 0.000205650 -0.000594536 0.000371223 6 1 -0.000187035 -0.000107055 -0.000116619 7 6 -0.000126842 0.000624053 -0.000357828 8 1 -0.000235407 -0.000051166 0.000044816 9 6 0.001334542 0.000550437 0.000830362 10 1 -0.000367813 -0.000732766 -0.000584029 11 1 -0.000278976 0.000146269 0.000032171 12 6 0.001542439 0.000527107 -0.000341356 13 1 -0.000900661 0.000257672 0.000368425 14 1 -0.000095177 -0.000286404 -0.000095766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542439 RMS 0.000485140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798317 RMS 0.000257412 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.56D-04 DEPred=-5.93D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 8.4853D-01 9.1246D-01 Trust test= 1.11D+00 RLast= 3.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00807 0.00871 0.01278 0.01503 Eigenvalues --- 0.01613 0.01931 0.03720 0.04044 0.05414 Eigenvalues --- 0.05507 0.08939 0.09041 0.09439 0.11860 Eigenvalues --- 0.15714 0.15958 0.15998 0.16108 0.20286 Eigenvalues --- 0.20734 0.21999 0.26896 0.27434 0.27826 Eigenvalues --- 0.28829 0.36082 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37295 0.37862 0.50950 Eigenvalues --- 0.54137 RFO step: Lambda=-1.04379312D-04 EMin= 3.73729889D-03 Quartic linear search produced a step of 0.32478. Iteration 1 RMS(Cart)= 0.02357839 RMS(Int)= 0.00033373 Iteration 2 RMS(Cart)= 0.00035560 RMS(Int)= 0.00010743 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05658 -0.00035 0.00078 -0.00158 -0.00080 2.05578 R2 2.53948 -0.00010 0.00128 -0.00168 -0.00034 2.53914 R3 2.86214 -0.00080 -0.00305 -0.00134 -0.00445 2.85768 R4 2.05658 -0.00035 0.00078 -0.00158 -0.00080 2.05578 R5 2.53948 -0.00010 0.00128 -0.00168 -0.00034 2.53914 R6 2.86214 -0.00080 -0.00305 -0.00134 -0.00445 2.85768 R7 2.05617 -0.00019 0.00093 -0.00114 -0.00021 2.05596 R8 2.77073 0.00065 -0.00413 0.00455 0.00053 2.77125 R9 2.05617 -0.00019 0.00093 -0.00114 -0.00021 2.05596 R10 2.08451 0.00037 0.00309 -0.00071 0.00238 2.08690 R11 2.07090 0.00003 0.00095 -0.00030 0.00066 2.07155 R12 2.90732 -0.00010 0.00071 0.00012 0.00075 2.90807 R13 2.08451 0.00037 0.00309 -0.00071 0.00238 2.08690 R14 2.07090 0.00003 0.00095 -0.00030 0.00066 2.07155 A1 2.10825 0.00024 0.00176 -0.00105 0.00079 2.10905 A2 2.07689 -0.00024 -0.00248 -0.00165 -0.00404 2.07284 A3 2.09605 0.00000 0.00026 0.00308 0.00303 2.09908 A4 2.10825 0.00024 0.00176 -0.00105 0.00079 2.10905 A5 2.07689 -0.00024 -0.00248 -0.00165 -0.00404 2.07284 A6 2.09605 0.00000 0.00026 0.00308 0.00303 2.09908 A7 2.10916 -0.00009 -0.00157 -0.00067 -0.00222 2.10694 A8 2.10482 -0.00013 0.00229 -0.00036 0.00182 2.10664 A9 2.06909 0.00022 -0.00060 0.00086 0.00029 2.06937 A10 2.10482 -0.00013 0.00229 -0.00036 0.00182 2.10664 A11 2.10916 -0.00009 -0.00157 -0.00067 -0.00222 2.10694 A12 2.06909 0.00022 -0.00060 0.00086 0.00029 2.06937 A13 1.89193 -0.00008 0.00192 -0.00057 0.00130 1.89323 A14 1.93703 0.00013 -0.00010 -0.00089 -0.00082 1.93621 A15 1.94078 0.00017 0.00571 0.00474 0.00999 1.95078 A16 1.85962 -0.00027 -0.00833 -0.00158 -0.00995 1.84967 A17 1.90498 0.00030 -0.00043 0.00628 0.00586 1.91084 A18 1.92712 -0.00026 0.00079 -0.00795 -0.00707 1.92005 A19 1.94078 0.00017 0.00571 0.00474 0.00999 1.95078 A20 1.89193 -0.00008 0.00192 -0.00057 0.00130 1.89323 A21 1.93703 0.00013 -0.00010 -0.00089 -0.00082 1.93621 A22 1.90498 0.00030 -0.00043 0.00628 0.00586 1.91084 A23 1.92712 -0.00026 0.00079 -0.00795 -0.00707 1.92005 A24 1.85962 -0.00027 -0.00833 -0.00158 -0.00995 1.84967 D1 -0.01435 0.00007 -0.01458 0.01184 -0.00278 -0.01713 D2 3.11017 0.00007 -0.00914 -0.00025 -0.00944 3.10073 D3 -3.08733 -0.00001 -0.00439 0.00537 0.00098 -3.08636 D4 0.03718 -0.00001 0.00104 -0.00672 -0.00568 0.03150 D5 -1.54452 0.00043 0.02801 0.02054 0.04850 -1.49602 D6 0.49200 0.00013 0.01901 0.01779 0.03678 0.52878 D7 2.64453 0.00001 0.02396 0.01029 0.03422 2.67875 D8 1.52969 0.00053 0.01810 0.02692 0.04500 1.57469 D9 -2.71697 0.00023 0.00910 0.02416 0.03328 -2.68369 D10 -0.56444 0.00011 0.01404 0.01666 0.03072 -0.53373 D11 3.11017 0.00007 -0.00914 -0.00025 -0.00944 3.10073 D12 -0.01435 0.00007 -0.01458 0.01184 -0.00278 -0.01713 D13 0.03718 -0.00001 0.00104 -0.00672 -0.00568 0.03150 D14 -3.08733 -0.00001 -0.00439 0.00537 0.00098 -3.08636 D15 2.64453 0.00001 0.02396 0.01029 0.03422 2.67875 D16 -1.54452 0.00043 0.02801 0.02054 0.04850 -1.49602 D17 0.49200 0.00013 0.01901 0.01779 0.03678 0.52878 D18 -0.56444 0.00011 0.01404 0.01666 0.03072 -0.53373 D19 1.52969 0.00053 0.01810 0.02692 0.04500 1.57469 D20 -2.71697 0.00023 0.00910 0.02416 0.03328 -2.68369 D21 0.25737 -0.00002 -0.00941 0.00114 -0.00830 0.24907 D22 -2.90091 -0.00002 -0.00412 -0.01070 -0.01484 -2.91576 D23 -2.90091 -0.00002 -0.00412 -0.01070 -0.01484 -2.91576 D24 0.22398 -0.00002 0.00117 -0.02253 -0.02138 0.20260 D25 0.79100 0.00001 -0.01959 -0.02051 -0.04018 0.75082 D26 -1.29537 -0.00019 -0.02515 -0.02677 -0.05195 -1.34732 D27 2.94919 0.00011 -0.01521 -0.02399 -0.03927 2.90992 D28 -1.29537 -0.00019 -0.02515 -0.02677 -0.05195 -1.34732 D29 2.90143 -0.00039 -0.03071 -0.03302 -0.06371 2.83772 D30 0.86282 -0.00009 -0.02077 -0.03024 -0.05104 0.81178 D31 2.94919 0.00011 -0.01521 -0.02399 -0.03927 2.90992 D32 0.86282 -0.00009 -0.02077 -0.03024 -0.05104 0.81178 D33 -1.17580 0.00022 -0.01084 -0.02746 -0.03836 -1.21417 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.080460 0.001800 NO RMS Displacement 0.023566 0.001200 NO Predicted change in Energy=-9.442084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098414 0.370515 -0.319681 2 6 0 0.023979 2.915244 0.394164 3 1 0 1.505018 -0.617843 -0.522873 4 1 0 -0.379397 3.904811 0.597905 5 6 0 1.892186 1.367836 0.105384 6 1 0 2.954666 1.200969 0.269587 7 6 0 1.350611 2.712099 0.329507 8 1 0 2.046458 3.537530 0.464170 9 6 0 -0.362037 0.630987 -0.613021 10 1 0 -0.459795 0.918890 -1.674679 11 1 0 -0.954896 -0.283166 -0.492440 12 6 0 -0.932247 1.749630 0.276737 13 1 0 -1.125941 1.352567 1.288856 14 1 0 -1.904173 2.077708 -0.109813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853003 0.000000 3 H 1.087873 3.939180 0.000000 4 H 3.939180 1.087873 5.026089 0.000000 5 C 1.343653 2.442962 2.118379 3.440772 0.000000 6 H 2.117206 3.397527 2.457143 4.305175 1.087967 7 C 2.442962 1.343653 3.440772 2.118379 1.466485 8 H 3.397527 2.117206 4.305175 2.457143 2.204563 9 C 1.512221 2.526115 2.248021 3.490640 2.478018 10 H 2.136527 2.915403 2.747489 3.753242 2.983621 11 H 2.161765 3.460359 2.482763 4.365685 3.345008 12 C 2.526115 1.512221 3.490640 2.248021 2.855267 13 H 2.915403 2.136527 3.753242 2.747489 3.241903 14 H 3.460359 2.161765 4.365685 2.482763 3.868148 6 7 8 9 10 6 H 0.000000 7 C 2.204563 0.000000 8 H 2.514403 1.087967 0.000000 9 C 3.479137 2.855267 3.925452 0.000000 10 H 3.939325 3.241903 4.208711 1.104338 0.000000 11 H 4.250649 3.868148 4.951862 1.096219 1.757199 12 C 3.925452 2.478018 3.479137 1.538886 2.172870 13 H 4.208711 2.983621 3.939325 2.172870 3.068284 14 H 4.951862 3.345008 4.250649 2.173570 2.424437 11 12 13 14 11 H 0.000000 12 C 2.173570 0.000000 13 H 2.424437 1.104338 0.000000 14 H 2.573180 1.096219 1.757199 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 0.112681 -1.425013 0.065152 2 6 0 0.112681 1.425013 -0.065152 3 1 0 0.114426 -2.506153 0.185983 4 1 0 0.114426 2.506153 -0.185983 5 6 0 1.259058 -0.725392 0.107007 6 1 0 2.209682 -1.225961 0.278524 7 6 0 1.259058 0.725392 -0.107007 8 1 0 2.209682 1.225961 -0.278524 9 6 0 -1.193873 -0.729504 -0.244677 10 1 0 -1.351444 -0.751465 -1.337495 11 1 0 -2.039860 -1.272009 0.193148 12 6 0 -1.193873 0.729504 0.244677 13 1 0 -1.351444 0.751465 1.337495 14 1 0 -2.039860 1.272009 -0.193148 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0565071 5.0457463 2.6787142 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 218.6265422020 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= 1.43D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\CYCLOHEXADIENE_OPTIMISATION_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001827 0.000000 0.000000 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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) = -233.418927989 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 0.000047775 0.000311974 -0.000048352 2 6 0.000219770 -0.000211767 0.000093827 3 1 -0.000041801 -0.000008355 0.000092555 4 1 -0.000008146 -0.000010352 -0.000101045 5 6 0.000306094 -0.000532671 -0.000412822 6 1 -0.000124911 0.000040178 -0.000001822 7 6 -0.000243795 0.000556005 0.000423411 8 1 -0.000063551 -0.000110765 -0.000030211 9 6 0.000025694 -0.000134357 -0.000494731 10 1 0.000067809 -0.000141528 0.000334570 11 1 -0.000011581 -0.000061484 0.000107119 12 6 -0.000211669 0.000064702 0.000463120 13 1 0.000054788 0.000187446 -0.000313732 14 1 -0.000016477 0.000050976 -0.000111888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556005 RMS 0.000228122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422972 RMS 0.000104837 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.06D-04 DEPred=-9.44D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.4270D+00 6.0495D-01 Trust test= 1.12D+00 RLast= 2.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00294 0.00803 0.00868 0.01277 0.01501 Eigenvalues --- 0.01712 0.01928 0.03663 0.03972 0.05379 Eigenvalues --- 0.05633 0.09039 0.09144 0.09503 0.11947 Eigenvalues --- 0.15720 0.15954 0.15997 0.16136 0.20419 Eigenvalues --- 0.20980 0.21999 0.27009 0.27505 0.27836 Eigenvalues --- 0.28860 0.36587 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37341 0.37896 0.50989 Eigenvalues --- 0.54243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.27644529D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14984 -0.14984 Iteration 1 RMS(Cart)= 0.00741791 RMS(Int)= 0.00003215 Iteration 2 RMS(Cart)= 0.00003271 RMS(Int)= 0.00001771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05578 -0.00003 -0.00012 0.00008 -0.00004 2.05574 R2 2.53914 -0.00015 -0.00005 -0.00038 -0.00043 2.53871 R3 2.85768 -0.00003 -0.00067 0.00029 -0.00038 2.85730 R4 2.05578 -0.00003 -0.00012 0.00008 -0.00004 2.05574 R5 2.53914 -0.00015 -0.00005 -0.00038 -0.00043 2.53871 R6 2.85768 -0.00003 -0.00067 0.00029 -0.00038 2.85730 R7 2.05596 -0.00013 -0.00003 -0.00029 -0.00032 2.05564 R8 2.77125 0.00042 0.00008 0.00092 0.00101 2.77226 R9 2.05596 -0.00013 -0.00003 -0.00029 -0.00032 2.05564 R10 2.08690 -0.00036 0.00036 -0.00113 -0.00077 2.08612 R11 2.07155 0.00007 0.00010 0.00026 0.00036 2.07192 R12 2.90807 0.00024 0.00011 0.00120 0.00130 2.90937 R13 2.08690 -0.00036 0.00036 -0.00113 -0.00077 2.08612 R14 2.07155 0.00007 0.00010 0.00026 0.00036 2.07192 A1 2.10905 -0.00003 0.00012 -0.00077 -0.00063 2.10841 A2 2.07284 -0.00007 -0.00061 -0.00078 -0.00137 2.07148 A3 2.09908 0.00011 0.00045 0.00168 0.00209 2.10117 A4 2.10905 -0.00003 0.00012 -0.00077 -0.00063 2.10841 A5 2.07284 -0.00007 -0.00061 -0.00078 -0.00137 2.07148 A6 2.09908 0.00011 0.00045 0.00168 0.00209 2.10117 A7 2.10694 0.00005 -0.00033 0.00023 -0.00010 2.10684 A8 2.10664 -0.00005 0.00027 0.00034 0.00058 2.10722 A9 2.06937 0.00000 0.00004 -0.00042 -0.00037 2.06900 A10 2.10664 -0.00005 0.00027 0.00034 0.00058 2.10722 A11 2.10694 0.00005 -0.00033 0.00023 -0.00010 2.10684 A12 2.06937 0.00000 0.00004 -0.00042 -0.00037 2.06900 A13 1.89323 -0.00007 0.00020 -0.00095 -0.00076 1.89248 A14 1.93621 0.00004 -0.00012 -0.00056 -0.00065 1.93555 A15 1.95078 -0.00002 0.00150 0.00128 0.00271 1.95348 A16 1.84967 0.00002 -0.00149 0.00065 -0.00085 1.84883 A17 1.91084 0.00005 0.00088 -0.00033 0.00055 1.91139 A18 1.92005 -0.00002 -0.00106 -0.00014 -0.00118 1.91887 A19 1.95078 -0.00002 0.00150 0.00128 0.00271 1.95348 A20 1.89323 -0.00007 0.00020 -0.00095 -0.00076 1.89248 A21 1.93621 0.00004 -0.00012 -0.00056 -0.00065 1.93555 A22 1.91084 0.00005 0.00088 -0.00033 0.00055 1.91139 A23 1.92005 -0.00002 -0.00106 -0.00014 -0.00118 1.91887 A24 1.84967 0.00002 -0.00149 0.00065 -0.00085 1.84883 D1 -0.01713 0.00003 -0.00042 0.00014 -0.00027 -0.01740 D2 3.10073 0.00013 -0.00141 0.00755 0.00613 3.10686 D3 -3.08636 -0.00001 0.00015 -0.00193 -0.00179 -3.08815 D4 0.03150 0.00009 -0.00085 0.00547 0.00462 0.03612 D5 -1.49602 0.00000 0.00727 0.00153 0.00880 -1.48723 D6 0.52878 0.00000 0.00551 0.00145 0.00697 0.53575 D7 2.67875 0.00000 0.00513 0.00178 0.00691 2.68565 D8 1.57469 0.00004 0.00674 0.00357 0.01031 1.58500 D9 -2.68369 0.00004 0.00499 0.00348 0.00848 -2.67521 D10 -0.53373 0.00004 0.00460 0.00381 0.00842 -0.52531 D11 3.10073 0.00013 -0.00141 0.00755 0.00613 3.10686 D12 -0.01713 0.00003 -0.00042 0.00014 -0.00027 -0.01740 D13 0.03150 0.00009 -0.00085 0.00547 0.00462 0.03612 D14 -3.08636 -0.00001 0.00015 -0.00193 -0.00179 -3.08815 D15 2.67875 0.00000 0.00513 0.00178 0.00691 2.68565 D16 -1.49602 0.00000 0.00727 0.00153 0.00880 -1.48723 D17 0.52878 0.00000 0.00551 0.00145 0.00697 0.53575 D18 -0.53373 0.00004 0.00460 0.00381 0.00842 -0.52531 D19 1.57469 0.00004 0.00674 0.00357 0.01031 1.58500 D20 -2.68369 0.00004 0.00499 0.00348 0.00848 -2.67521 D21 0.24907 -0.00014 -0.00124 -0.01061 -0.01186 0.23721 D22 -2.91576 -0.00004 -0.00222 -0.00336 -0.00558 -2.92134 D23 -2.91576 -0.00004 -0.00222 -0.00336 -0.00558 -2.92134 D24 0.20260 0.00007 -0.00320 0.00390 0.00069 0.20330 D25 0.75082 -0.00011 -0.00602 -0.00867 -0.01470 0.73612 D26 -1.34732 -0.00004 -0.00778 -0.00808 -0.01586 -1.36318 D27 2.90992 -0.00009 -0.00588 -0.00859 -0.01448 2.89543 D28 -1.34732 -0.00004 -0.00778 -0.00808 -0.01586 -1.36318 D29 2.83772 0.00003 -0.00955 -0.00749 -0.01703 2.82070 D30 0.81178 -0.00001 -0.00765 -0.00800 -0.01565 0.79613 D31 2.90992 -0.00009 -0.00588 -0.00859 -0.01448 2.89543 D32 0.81178 -0.00001 -0.00765 -0.00800 -0.01565 0.79613 D33 -1.21417 -0.00006 -0.00575 -0.00851 -0.01427 -1.22844 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.023825 0.001800 NO RMS Displacement 0.007416 0.001200 NO Predicted change in Energy=-7.822895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100033 0.371947 -0.322910 2 6 0 0.025107 2.914841 0.397859 3 1 0 1.507275 -0.615705 -0.528124 4 1 0 -0.377950 3.904060 0.603785 5 6 0 1.894367 1.369284 0.100349 6 1 0 2.957274 1.202876 0.261103 7 6 0 1.351625 2.711847 0.335086 8 1 0 2.047065 3.536827 0.473201 9 6 0 -0.362184 0.628140 -0.610112 10 1 0 -0.465478 0.906534 -1.673354 11 1 0 -0.952474 -0.286574 -0.479833 12 6 0 -0.933330 1.752017 0.273619 13 1 0 -1.137511 1.358461 1.284599 14 1 0 -1.900970 2.083224 -0.121464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853293 0.000000 3 H 1.087849 3.939419 0.000000 4 H 3.939419 1.087849 5.026289 0.000000 5 C 1.343428 2.443643 2.117783 3.441216 0.000000 6 H 2.116804 3.398106 2.456138 4.305525 1.087797 7 C 2.443643 1.343428 3.441216 2.117783 1.467019 8 H 3.398106 2.116804 4.305525 2.456138 2.204671 9 C 1.512018 2.528834 2.246942 3.493630 2.479128 10 H 2.135488 2.926414 2.742356 3.765394 2.988148 11 H 2.161263 3.460501 2.482140 4.366432 3.344096 12 C 2.528834 1.512018 3.493630 2.246942 2.858737 13 H 2.926414 2.135488 3.765394 2.742356 3.254974 14 H 3.460501 2.161263 4.366432 2.482140 3.868268 6 7 8 9 10 6 H 0.000000 7 C 2.204671 0.000000 8 H 2.514118 1.087797 0.000000 9 C 3.479675 2.858737 3.929187 0.000000 10 H 3.942736 3.254974 4.223626 1.103929 0.000000 11 H 4.248949 3.868268 4.952161 1.096410 1.756464 12 C 3.929187 2.479128 3.479675 1.539573 2.173576 13 H 4.223626 2.988148 3.942736 2.173576 3.066816 14 H 4.952161 3.344096 4.248949 2.173456 2.419422 11 12 13 14 11 H 0.000000 12 C 2.173456 0.000000 13 H 2.419422 1.103929 0.000000 14 H 2.577599 1.096410 1.756464 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H8)] New FWG=C02 [X(C6H8)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046445 -1.425890 -0.113587 2 6 0 0.046445 1.425890 -0.113587 3 1 0 -0.009937 -2.513125 -0.115849 4 1 0 0.009937 2.513125 -0.115849 5 6 0 0.046445 -0.732038 -1.260207 6 1 0 0.176128 -1.244659 -2.210841 7 6 0 -0.046445 0.732038 -1.260207 8 1 0 -0.176128 1.244659 -2.210841 9 6 0 -0.295612 -0.710764 1.195118 10 1 0 -1.385618 -0.656812 1.361351 11 1 0 0.109225 -1.284163 2.037398 12 6 0 0.295612 0.710764 1.195118 13 1 0 1.385618 0.656812 1.361351 14 1 0 -0.109225 1.284163 2.037398 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545211 5.0419451 2.6738392 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5631814918 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\CYCLOHEXADIENE_OPTIMISATION_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.706587 -0.027113 -0.706587 0.027113 Ang= -90.08 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=24192598. 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) = -233.418909847 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000075419 0.000174149 0.000055384 2 6 0.000181273 -0.000078008 -0.000011754 3 1 0.000001822 -0.000011851 -0.000039365 4 1 -0.000017744 0.000005887 0.000036659 5 6 -0.000002246 -0.000267437 0.000301942 6 1 -0.000007114 0.000028726 -0.000056344 7 6 -0.000085150 0.000234704 -0.000316796 8 1 -0.000003033 -0.000032527 0.000054620 9 6 -0.000098284 -0.000100939 -0.000348129 10 1 0.000044013 -0.000042178 0.000133114 11 1 0.000051274 0.000002782 0.000049279 12 6 -0.000235734 -0.000024164 0.000291356 13 1 0.000042957 0.000074752 -0.000118332 14 1 0.000052547 0.000036103 -0.000031632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348129 RMS 0.000133643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152127 RMS 0.000049900 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 2 3 4 5 DE= 1.81D-05 DEPred=-7.82D-06 R=-2.32D+00 Trust test=-2.32D+00 RLast= 5.78D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00237 0.00802 0.00883 0.01277 0.01554 Eigenvalues --- 0.01928 0.02153 0.03649 0.04156 0.05373 Eigenvalues --- 0.05547 0.09038 0.09170 0.09659 0.11969 Eigenvalues --- 0.15685 0.15956 0.15998 0.16136 0.20465 Eigenvalues --- 0.20784 0.21999 0.27033 0.27546 0.27843 Eigenvalues --- 0.28179 0.35845 0.37213 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37276 0.37948 0.51004 Eigenvalues --- 0.54050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.36832349D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80133 0.25773 -0.05906 Iteration 1 RMS(Cart)= 0.00081513 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000483 ClnCor: largest displacement from symmetrization is 9.91D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05574 0.00002 -0.00004 0.00004 0.00000 2.05574 R2 2.53871 -0.00009 0.00006 -0.00021 -0.00014 2.53857 R3 2.85730 0.00006 -0.00019 0.00041 0.00022 2.85752 R4 2.05574 0.00002 -0.00004 0.00004 0.00000 2.05574 R5 2.53871 -0.00009 0.00006 -0.00021 -0.00014 2.53857 R6 2.85730 0.00006 -0.00019 0.00041 0.00022 2.85752 R7 2.05564 -0.00002 0.00005 -0.00016 -0.00011 2.05553 R8 2.77226 0.00008 -0.00017 0.00056 0.00040 2.77266 R9 2.05564 -0.00002 0.00005 -0.00016 -0.00011 2.05553 R10 2.08612 -0.00014 0.00029 -0.00074 -0.00044 2.08568 R11 2.07192 -0.00003 -0.00003 -0.00005 -0.00008 2.07184 R12 2.90937 0.00015 -0.00021 0.00084 0.00063 2.91000 R13 2.08612 -0.00014 0.00029 -0.00074 -0.00044 2.08568 R14 2.07192 -0.00003 -0.00003 -0.00005 -0.00008 2.07184 A1 2.10841 -0.00002 0.00017 -0.00030 -0.00013 2.10829 A2 2.07148 -0.00005 0.00003 -0.00033 -0.00029 2.07119 A3 2.10117 0.00008 -0.00024 0.00064 0.00040 2.10157 A4 2.10841 -0.00002 0.00017 -0.00030 -0.00013 2.10829 A5 2.07148 -0.00005 0.00003 -0.00033 -0.00029 2.07119 A6 2.10117 0.00008 -0.00024 0.00064 0.00040 2.10157 A7 2.10684 0.00002 -0.00011 0.00024 0.00013 2.10697 A8 2.10722 -0.00003 -0.00001 -0.00022 -0.00024 2.10698 A9 2.06900 0.00000 0.00009 -0.00005 0.00004 2.06904 A10 2.10722 -0.00003 -0.00001 -0.00022 -0.00024 2.10698 A11 2.10684 0.00002 -0.00011 0.00024 0.00013 2.10697 A12 2.06900 0.00000 0.00009 -0.00005 0.00004 2.06904 A13 1.89248 0.00001 0.00023 -0.00029 -0.00006 1.89242 A14 1.93555 0.00000 0.00008 -0.00050 -0.00041 1.93515 A15 1.95348 -0.00007 0.00005 -0.00007 -0.00004 1.95345 A16 1.84883 0.00001 -0.00042 0.00076 0.00034 1.84916 A17 1.91139 0.00003 0.00024 0.00002 0.00026 1.91165 A18 1.91887 0.00003 -0.00018 0.00011 -0.00006 1.91880 A19 1.95348 -0.00007 0.00005 -0.00007 -0.00004 1.95345 A20 1.89248 0.00001 0.00023 -0.00029 -0.00006 1.89242 A21 1.93555 0.00000 0.00008 -0.00050 -0.00041 1.93515 A22 1.91139 0.00003 0.00024 0.00002 0.00026 1.91165 A23 1.91887 0.00003 -0.00018 0.00011 -0.00006 1.91880 A24 1.84883 0.00001 -0.00042 0.00076 0.00034 1.84916 D1 -0.01740 0.00002 -0.00011 0.00135 0.00124 -0.01616 D2 3.10686 -0.00008 -0.00178 -0.00095 -0.00273 3.10413 D3 -3.08815 0.00004 0.00041 0.00114 0.00155 -3.08660 D4 0.03612 -0.00006 -0.00125 -0.00117 -0.00242 0.03370 D5 -1.48723 0.00001 0.00112 0.00081 0.00193 -1.48530 D6 0.53575 0.00002 0.00079 0.00128 0.00207 0.53782 D7 2.68565 0.00000 0.00065 0.00102 0.00166 2.68732 D8 1.58500 -0.00001 0.00061 0.00102 0.00163 1.58663 D9 -2.67521 0.00000 0.00028 0.00149 0.00178 -2.67344 D10 -0.52531 -0.00001 0.00014 0.00123 0.00137 -0.52394 D11 3.10686 -0.00008 -0.00178 -0.00095 -0.00273 3.10413 D12 -0.01740 0.00002 -0.00011 0.00135 0.00124 -0.01616 D13 0.03612 -0.00006 -0.00125 -0.00117 -0.00242 0.03370 D14 -3.08815 0.00004 0.00041 0.00114 0.00155 -3.08660 D15 2.68565 0.00000 0.00065 0.00102 0.00166 2.68732 D16 -1.48723 0.00001 0.00112 0.00081 0.00193 -1.48530 D17 0.53575 0.00002 0.00079 0.00128 0.00207 0.53782 D18 -0.52531 -0.00001 0.00014 0.00123 0.00137 -0.52394 D19 1.58500 -0.00001 0.00061 0.00102 0.00163 1.58663 D20 -2.67521 0.00000 0.00028 0.00149 0.00178 -2.67344 D21 0.23721 0.00011 0.00187 0.00121 0.00307 0.24029 D22 -2.92134 0.00002 0.00023 -0.00105 -0.00081 -2.92215 D23 -2.92134 0.00002 0.00023 -0.00105 -0.00081 -2.92215 D24 0.20330 -0.00008 -0.00140 -0.00330 -0.00470 0.19860 D25 0.73612 0.00001 0.00055 -0.00141 -0.00087 0.73526 D26 -1.36318 0.00002 0.00008 -0.00102 -0.00094 -1.36412 D27 2.89543 -0.00002 0.00056 -0.00202 -0.00146 2.89397 D28 -1.36318 0.00002 0.00008 -0.00102 -0.00094 -1.36412 D29 2.82070 0.00004 -0.00038 -0.00064 -0.00102 2.81968 D30 0.79613 -0.00001 0.00010 -0.00163 -0.00154 0.79459 D31 2.89543 -0.00002 0.00056 -0.00202 -0.00146 2.89397 D32 0.79613 -0.00001 0.00010 -0.00163 -0.00154 0.79459 D33 -1.22844 -0.00006 0.00057 -0.00263 -0.00206 -1.23050 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002361 0.001800 NO RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-1.227678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100120 0.372025 -0.322916 2 6 0 0.025217 2.914837 0.397899 3 1 0 1.507632 -0.615279 -0.529280 4 1 0 -0.377759 3.903840 0.605034 5 6 0 1.894318 1.369000 0.101208 6 1 0 2.957471 1.203074 0.260441 7 6 0 1.351658 2.712126 0.334224 8 1 0 2.047140 3.536730 0.473909 9 6 0 -0.362314 0.627776 -0.610022 10 1 0 -0.465790 0.905284 -1.673234 11 1 0 -0.952050 -0.287092 -0.478679 12 6 0 -0.933629 1.752220 0.273456 13 1 0 -1.138499 1.359224 1.284258 14 1 0 -1.900666 2.084014 -0.122494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853223 0.000000 3 H 1.087852 3.939408 0.000000 4 H 3.939408 1.087852 5.026311 0.000000 5 C 1.343351 2.443599 2.117641 3.441161 0.000000 6 H 2.116767 3.398108 2.456033 4.305419 1.087741 7 C 2.443599 1.343351 3.441161 2.117641 1.467229 8 H 3.398108 2.116767 4.305419 2.456033 2.204839 9 C 1.512134 2.529176 2.246865 3.494166 2.479446 10 H 2.135369 2.927283 2.741376 3.766907 2.988945 11 H 2.161041 3.460605 2.481996 4.366710 3.343759 12 C 2.529176 1.512134 3.494166 2.246865 2.858988 13 H 2.927283 2.135369 3.766907 2.741376 3.255408 14 H 3.460605 2.161041 4.366710 2.481996 3.868228 6 7 8 9 10 6 H 0.000000 7 C 2.204839 0.000000 8 H 2.514005 1.087741 0.000000 9 C 3.479891 2.858988 3.929681 0.000000 10 H 3.942904 3.255408 4.224873 1.103694 0.000000 11 H 4.248676 3.868228 4.952190 1.096368 1.756466 12 C 3.929681 2.479446 3.479891 1.539905 2.173885 13 H 4.224873 2.988945 3.942904 2.173885 3.066816 14 H 4.952190 3.343759 4.248676 2.173670 2.419311 11 12 13 14 11 H 0.000000 12 C 2.173670 0.000000 13 H 2.419311 1.103694 0.000000 14 H 2.578543 1.096368 1.756466 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047054 -1.425836 -0.113724 2 6 0 0.047054 1.425836 -0.113724 3 1 0 -0.012201 -2.513126 -0.116177 4 1 0 0.012201 2.513126 -0.116177 5 6 0 0.047054 -0.732104 -1.260229 6 1 0 0.174923 -1.244772 -2.211018 7 6 0 -0.047054 0.732104 -1.260229 8 1 0 -0.174923 1.244772 -2.211018 9 6 0 -0.295708 -0.710903 1.195319 10 1 0 -1.385419 -0.657233 1.362023 11 1 0 0.109925 -1.284577 2.036974 12 6 0 0.295708 0.710903 1.195319 13 1 0 1.385419 0.657233 1.362023 14 1 0 -0.109925 1.284577 2.036974 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0540304 5.0412379 2.6734597 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5532866410 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\CYCLOHEXADIENE_OPTIMISATION_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000136 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418910744 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000008388 0.000085926 0.000059752 2 6 0.000078386 -0.000053426 -0.000045003 3 1 -0.000008316 -0.000035257 0.000011608 4 1 -0.000025123 0.000022733 -0.000017291 5 6 -0.000027377 0.000000356 -0.000051283 6 1 0.000008408 0.000001342 0.000022930 7 6 -0.000034137 -0.000023395 0.000040827 8 1 0.000013502 0.000006864 -0.000019206 9 6 -0.000006875 -0.000033079 -0.000085589 10 1 0.000009327 -0.000001718 0.000021269 11 1 0.000012288 -0.000007749 0.000024136 12 6 -0.000050965 0.000011416 0.000075758 13 1 0.000011711 0.000009598 -0.000017693 14 1 0.000010784 0.000016391 -0.000020214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085926 RMS 0.000035356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035806 RMS 0.000013801 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -8.96D-07 DEPred=-1.23D-06 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 7.1352D-01 3.3356D-02 Trust test= 7.30D-01 RLast= 1.11D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00267 0.00802 0.00888 0.01277 0.01564 Eigenvalues --- 0.01928 0.02560 0.03651 0.03971 0.05355 Eigenvalues --- 0.05373 0.09047 0.09170 0.09684 0.11968 Eigenvalues --- 0.15609 0.15956 0.15998 0.16098 0.19888 Eigenvalues --- 0.20472 0.21999 0.27032 0.27288 0.27841 Eigenvalues --- 0.28518 0.35318 0.37216 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37300 0.38022 0.51003 Eigenvalues --- 0.53620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.43219871D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00520 0.02484 -0.04774 0.01769 Iteration 1 RMS(Cart)= 0.00024230 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 1.32D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05574 0.00003 0.00001 0.00006 0.00007 2.05581 R2 2.53857 -0.00004 -0.00001 -0.00007 -0.00008 2.53849 R3 2.85752 -0.00001 0.00007 -0.00005 0.00002 2.85754 R4 2.05574 0.00003 0.00001 0.00006 0.00007 2.05581 R5 2.53857 -0.00004 -0.00001 -0.00007 -0.00008 2.53849 R6 2.85752 -0.00001 0.00007 -0.00005 0.00002 2.85754 R7 2.05553 0.00001 -0.00001 0.00003 0.00002 2.05555 R8 2.77266 -0.00003 0.00002 -0.00013 -0.00011 2.77255 R9 2.05553 0.00001 -0.00001 0.00003 0.00002 2.05555 R10 2.08568 -0.00002 -0.00007 -0.00001 -0.00008 2.08560 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07182 R12 2.91000 0.00002 0.00003 0.00009 0.00012 2.91012 R13 2.08568 -0.00002 -0.00007 -0.00001 -0.00008 2.08560 R14 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07182 A1 2.10829 0.00001 -0.00003 0.00009 0.00005 2.10834 A2 2.07119 -0.00003 0.00003 -0.00020 -0.00017 2.07102 A3 2.10157 0.00002 0.00001 0.00011 0.00013 2.10169 A4 2.10829 0.00001 -0.00003 0.00009 0.00005 2.10834 A5 2.07119 -0.00003 0.00003 -0.00020 -0.00017 2.07102 A6 2.10157 0.00002 0.00001 0.00011 0.00013 2.10169 A7 2.10697 0.00001 0.00004 0.00005 0.00009 2.10706 A8 2.10698 0.00000 -0.00002 -0.00006 -0.00007 2.10691 A9 2.06904 -0.00001 -0.00002 0.00001 -0.00001 2.06903 A10 2.10698 0.00000 -0.00002 -0.00006 -0.00007 2.10691 A11 2.10697 0.00001 0.00004 0.00005 0.00009 2.10706 A12 2.06904 -0.00001 -0.00002 0.00001 -0.00001 2.06903 A13 1.89242 0.00000 -0.00005 0.00014 0.00009 1.89251 A14 1.93515 0.00000 -0.00001 -0.00015 -0.00016 1.93498 A15 1.95345 -0.00002 -0.00010 -0.00013 -0.00022 1.95323 A16 1.84916 0.00001 0.00015 0.00009 0.00024 1.84941 A17 1.91165 0.00001 -0.00009 0.00014 0.00006 1.91171 A18 1.91880 0.00000 0.00009 -0.00007 0.00002 1.91882 A19 1.95345 -0.00002 -0.00010 -0.00013 -0.00022 1.95323 A20 1.89242 0.00000 -0.00005 0.00014 0.00009 1.89251 A21 1.93515 0.00000 -0.00001 -0.00015 -0.00016 1.93498 A22 1.91165 0.00001 -0.00009 0.00014 0.00006 1.91171 A23 1.91880 0.00000 0.00009 -0.00007 0.00002 1.91882 A24 1.84916 0.00001 0.00015 0.00009 0.00024 1.84941 D1 -0.01616 0.00000 0.00005 -0.00022 -0.00017 -0.01634 D2 3.10413 0.00000 0.00034 0.00000 0.00034 3.10447 D3 -3.08660 0.00000 -0.00006 -0.00016 -0.00023 -3.08682 D4 0.03370 0.00001 0.00023 0.00006 0.00029 0.03398 D5 -1.48530 -0.00001 -0.00058 0.00004 -0.00054 -1.48584 D6 0.53782 0.00000 -0.00043 0.00015 -0.00028 0.53754 D7 2.68732 -0.00001 -0.00039 -0.00015 -0.00053 2.68678 D8 1.58663 -0.00001 -0.00048 0.00000 -0.00048 1.58615 D9 -2.67344 0.00000 -0.00032 0.00011 -0.00022 -2.67366 D10 -0.52394 -0.00001 -0.00028 -0.00019 -0.00048 -0.52441 D11 3.10413 0.00000 0.00034 0.00000 0.00034 3.10447 D12 -0.01616 0.00000 0.00005 -0.00022 -0.00017 -0.01634 D13 0.03370 0.00001 0.00023 0.00006 0.00029 0.03398 D14 -3.08660 0.00000 -0.00006 -0.00016 -0.00023 -3.08682 D15 2.68732 -0.00001 -0.00039 -0.00015 -0.00053 2.68678 D16 -1.48530 -0.00001 -0.00058 0.00004 -0.00054 -1.48584 D17 0.53782 0.00000 -0.00043 0.00015 -0.00028 0.53754 D18 -0.52394 -0.00001 -0.00028 -0.00019 -0.00048 -0.52441 D19 1.58663 -0.00001 -0.00048 0.00000 -0.00048 1.58615 D20 -2.67344 0.00000 -0.00032 0.00011 -0.00022 -2.67366 D21 0.24029 0.00000 -0.00019 0.00004 -0.00016 0.24013 D22 -2.92215 0.00001 0.00009 0.00025 0.00034 -2.92181 D23 -2.92215 0.00001 0.00009 0.00025 0.00034 -2.92181 D24 0.19860 0.00001 0.00037 0.00047 0.00085 0.19944 D25 0.73526 0.00000 0.00026 0.00018 0.00045 0.73570 D26 -1.36412 0.00000 0.00044 -0.00001 0.00043 -1.36369 D27 2.89397 -0.00001 0.00025 -0.00016 0.00009 2.89406 D28 -1.36412 0.00000 0.00044 -0.00001 0.00043 -1.36369 D29 2.81968 0.00001 0.00061 -0.00019 0.00042 2.82010 D30 0.79459 -0.00001 0.00042 -0.00035 0.00008 0.79467 D31 2.89397 -0.00001 0.00025 -0.00016 0.00009 2.89406 D32 0.79459 -0.00001 0.00042 -0.00035 0.00008 0.79467 D33 -1.23050 -0.00002 0.00024 -0.00050 -0.00026 -1.23076 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-6.031259D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3434 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5121 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3434 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5121 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0877 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4672 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1037 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5399 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1037 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(3,1,5) 120.796 -DE/DX = 0.0 ! ! A2 A(3,1,9) 118.6706 -DE/DX = 0.0 ! ! A3 A(5,1,9) 120.4109 -DE/DX = 0.0 ! ! A4 A(4,2,7) 120.796 -DE/DX = 0.0 ! ! A5 A(4,2,12) 118.6706 -DE/DX = 0.0 ! ! A6 A(7,2,12) 120.4109 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.7205 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.7212 -DE/DX = 0.0 ! ! A9 A(6,5,7) 118.5473 -DE/DX = 0.0 ! ! A10 A(2,7,5) 120.7212 -DE/DX = 0.0 ! ! A11 A(2,7,8) 120.7205 -DE/DX = 0.0 ! ! A12 A(5,7,8) 118.5473 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.4274 -DE/DX = 0.0 ! ! A14 A(1,9,11) 110.8757 -DE/DX = 0.0 ! ! A15 A(1,9,12) 111.9244 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9492 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5297 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9394 -DE/DX = 0.0 ! ! A19 A(2,12,9) 111.9244 -DE/DX = 0.0 ! ! A20 A(2,12,13) 108.4274 -DE/DX = 0.0 ! ! A21 A(2,12,14) 110.8757 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5297 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9394 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9492 -DE/DX = 0.0 ! ! D1 D(3,1,5,6) -0.9261 -DE/DX = 0.0 ! ! D2 D(3,1,5,7) 177.8535 -DE/DX = 0.0 ! ! D3 D(9,1,5,6) -176.849 -DE/DX = 0.0 ! ! D4 D(9,1,5,7) 1.9306 -DE/DX = 0.0 ! ! D5 D(3,1,9,10) -85.1014 -DE/DX = 0.0 ! ! D6 D(3,1,9,11) 30.8147 -DE/DX = 0.0 ! ! D7 D(3,1,9,12) 153.972 -DE/DX = 0.0 ! ! D8 D(5,1,9,10) 90.9072 -DE/DX = 0.0 ! ! D9 D(5,1,9,11) -153.1767 -DE/DX = 0.0 ! ! D10 D(5,1,9,12) -30.0194 -DE/DX = 0.0 ! ! D11 D(4,2,7,5) 177.8535 -DE/DX = 0.0 ! ! D12 D(4,2,7,8) -0.9261 -DE/DX = 0.0 ! ! D13 D(12,2,7,5) 1.9306 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -176.849 -DE/DX = 0.0 ! ! D15 D(4,2,12,9) 153.972 -DE/DX = 0.0 ! ! D16 D(4,2,12,13) -85.1014 -DE/DX = 0.0 ! ! D17 D(4,2,12,14) 30.8147 -DE/DX = 0.0 ! ! D18 D(7,2,12,9) -30.0194 -DE/DX = 0.0 ! ! D19 D(7,2,12,13) 90.9072 -DE/DX = 0.0 ! ! D20 D(7,2,12,14) -153.1767 -DE/DX = 0.0 ! ! D21 D(1,5,7,2) 13.7674 -DE/DX = 0.0 ! ! D22 D(1,5,7,8) -167.427 -DE/DX = 0.0 ! ! D23 D(6,5,7,2) -167.427 -DE/DX = 0.0 ! ! D24 D(6,5,7,8) 11.3787 -DE/DX = 0.0 ! ! D25 D(1,9,12,2) 42.1271 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) -78.1586 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) 165.8123 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) -78.1586 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.5558 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.5267 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) 165.8123 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.5267 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.5024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100120 0.372025 -0.322916 2 6 0 0.025217 2.914837 0.397899 3 1 0 1.507632 -0.615279 -0.529280 4 1 0 -0.377759 3.903840 0.605034 5 6 0 1.894318 1.369000 0.101208 6 1 0 2.957471 1.203074 0.260441 7 6 0 1.351658 2.712126 0.334224 8 1 0 2.047140 3.536730 0.473909 9 6 0 -0.362314 0.627776 -0.610022 10 1 0 -0.465790 0.905284 -1.673234 11 1 0 -0.952050 -0.287092 -0.478679 12 6 0 -0.933629 1.752220 0.273456 13 1 0 -1.138499 1.359224 1.284258 14 1 0 -1.900666 2.084014 -0.122494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853223 0.000000 3 H 1.087852 3.939408 0.000000 4 H 3.939408 1.087852 5.026311 0.000000 5 C 1.343351 2.443599 2.117641 3.441161 0.000000 6 H 2.116767 3.398108 2.456033 4.305419 1.087741 7 C 2.443599 1.343351 3.441161 2.117641 1.467229 8 H 3.398108 2.116767 4.305419 2.456033 2.204839 9 C 1.512134 2.529176 2.246865 3.494166 2.479446 10 H 2.135369 2.927283 2.741376 3.766907 2.988945 11 H 2.161041 3.460605 2.481996 4.366710 3.343759 12 C 2.529176 1.512134 3.494166 2.246865 2.858988 13 H 2.927283 2.135369 3.766907 2.741376 3.255408 14 H 3.460605 2.161041 4.366710 2.481996 3.868228 6 7 8 9 10 6 H 0.000000 7 C 2.204839 0.000000 8 H 2.514005 1.087741 0.000000 9 C 3.479891 2.858988 3.929681 0.000000 10 H 3.942904 3.255408 4.224873 1.103694 0.000000 11 H 4.248676 3.868228 4.952190 1.096368 1.756466 12 C 3.929681 2.479446 3.479891 1.539905 2.173885 13 H 4.224873 2.988945 3.942904 2.173885 3.066816 14 H 4.952190 3.343759 4.248676 2.173670 2.419311 11 12 13 14 11 H 0.000000 12 C 2.173670 0.000000 13 H 2.419311 1.103694 0.000000 14 H 2.578543 1.096368 1.756466 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047054 -1.425836 -0.113724 2 6 0 0.047054 1.425836 -0.113724 3 1 0 -0.012201 -2.513126 -0.116177 4 1 0 0.012201 2.513126 -0.116177 5 6 0 0.047054 -0.732104 -1.260229 6 1 0 0.174923 -1.244772 -2.211018 7 6 0 -0.047054 0.732104 -1.260229 8 1 0 -0.174923 1.244772 -2.211018 9 6 0 -0.295708 -0.710903 1.195319 10 1 0 -1.385419 -0.657233 1.362023 11 1 0 0.109925 -1.284577 2.036974 12 6 0 0.295708 0.710903 1.195319 13 1 0 1.385419 0.657233 1.362023 14 1 0 -0.109925 1.284577 2.036974 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0540304 5.0412379 2.6734597 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18494 -10.18474 -10.18128 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83029 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48279 -0.43744 -0.41430 Alpha occ. eigenvalues -- -0.40957 -0.38580 -0.36469 -0.32816 -0.31322 Alpha occ. eigenvalues -- -0.29945 -0.20551 Alpha virt. eigenvalues -- -0.01711 0.08745 0.09760 0.13981 0.14117 Alpha virt. eigenvalues -- 0.15340 0.16861 0.17384 0.19453 0.21215 Alpha virt. eigenvalues -- 0.23452 0.25642 0.26987 0.34210 0.40902 Alpha virt. eigenvalues -- 0.48252 0.48784 0.53090 0.55212 0.58243 Alpha virt. eigenvalues -- 0.58620 0.60162 0.60872 0.63738 0.64306 Alpha virt. eigenvalues -- 0.64847 0.66196 0.72431 0.73464 0.76573 Alpha virt. eigenvalues -- 0.83400 0.85030 0.85171 0.86529 0.87672 Alpha virt. eigenvalues -- 0.90952 0.91249 0.94333 0.95275 0.96500 Alpha virt. eigenvalues -- 1.06361 1.06654 1.08587 1.16685 1.25059 Alpha virt. eigenvalues -- 1.34567 1.38555 1.41062 1.50899 1.51733 Alpha virt. eigenvalues -- 1.57944 1.59780 1.70381 1.72745 1.85270 Alpha virt. eigenvalues -- 1.86125 1.90182 1.93383 1.94351 2.00720 Alpha virt. eigenvalues -- 2.03638 2.05508 2.18123 2.18772 2.22660 Alpha virt. eigenvalues -- 2.23828 2.32800 2.38321 2.38945 2.52023 Alpha virt. eigenvalues -- 2.53035 2.56000 2.60921 2.67920 2.69184 Alpha virt. eigenvalues -- 2.74433 2.94605 3.17507 4.09912 4.16101 Alpha virt. eigenvalues -- 4.17199 4.37316 4.38665 4.60255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933954 -0.039801 0.361435 0.000276 0.665125 -0.050023 2 C -0.039801 4.933954 0.000276 0.361435 -0.032205 0.005829 3 H 0.361435 0.000276 0.600738 0.000013 -0.035840 -0.008031 4 H 0.000276 0.361435 0.000013 0.600738 0.005071 -0.000167 5 C 0.665125 -0.032205 -0.035840 0.005071 4.826617 0.361586 6 H -0.050023 0.005829 -0.008031 -0.000167 0.361586 0.615000 7 C -0.032205 0.665125 0.005071 -0.035840 0.435944 -0.047879 8 H 0.005829 -0.050023 -0.000167 -0.008031 -0.047879 -0.005110 9 C 0.371961 -0.028038 -0.051549 0.003778 -0.035382 0.006484 10 H -0.041266 0.001461 0.002536 0.000034 -0.007367 -0.000178 11 H -0.029595 0.003793 -0.004151 -0.000140 0.003135 -0.000148 12 C -0.028038 0.371961 0.003778 -0.051549 -0.027388 -0.000093 13 H 0.001461 -0.041266 0.000034 0.002536 0.003803 0.000007 14 H 0.003793 -0.029595 -0.000140 -0.004151 0.000776 0.000009 7 8 9 10 11 12 1 C -0.032205 0.005829 0.371961 -0.041266 -0.029595 -0.028038 2 C 0.665125 -0.050023 -0.028038 0.001461 0.003793 0.371961 3 H 0.005071 -0.000167 -0.051549 0.002536 -0.004151 0.003778 4 H -0.035840 -0.008031 0.003778 0.000034 -0.000140 -0.051549 5 C 0.435944 -0.047879 -0.035382 -0.007367 0.003135 -0.027388 6 H -0.047879 -0.005110 0.006484 -0.000178 -0.000148 -0.000093 7 C 4.826617 0.361586 -0.027388 0.003803 0.000776 -0.035382 8 H 0.361586 0.615000 -0.000093 0.000007 0.000009 0.006484 9 C -0.027388 -0.000093 5.031220 0.359881 0.364916 0.372856 10 H 0.003803 0.000007 0.359881 0.606528 -0.037783 -0.036871 11 H 0.000776 0.000009 0.364916 -0.037783 0.599566 -0.032881 12 C -0.035382 0.006484 0.372856 -0.036871 -0.032881 5.031220 13 H -0.007367 -0.000178 -0.036871 0.006694 -0.006996 0.359881 14 H 0.003135 -0.000148 -0.032881 -0.006996 -0.000070 0.364916 13 14 1 C 0.001461 0.003793 2 C -0.041266 -0.029595 3 H 0.000034 -0.000140 4 H 0.002536 -0.004151 5 C 0.003803 0.000776 6 H 0.000007 0.000009 7 C -0.007367 0.003135 8 H -0.000178 -0.000148 9 C -0.036871 -0.032881 10 H 0.006694 -0.006996 11 H -0.006996 -0.000070 12 C 0.359881 0.364916 13 H 0.606528 -0.037783 14 H -0.037783 0.599566 Mulliken charges: 1 1 C -0.122907 2 C -0.122907 3 H 0.125998 4 H 0.125998 5 C -0.115997 6 H 0.122715 7 C -0.115997 8 H 0.122715 9 C -0.298895 10 H 0.149517 11 H 0.139568 12 C -0.298895 13 H 0.149517 14 H 0.139568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003091 2 C 0.003091 5 C 0.006719 7 C 0.006719 9 C -0.009810 12 C -0.009810 Electronic spatial extent (au): = 508.2992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3781 Tot= 0.3781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5969 YY= -34.5299 ZZ= -34.2372 XY= -0.0807 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8089 YY= 1.2581 ZZ= 1.5508 XY= -0.0807 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.8024 XYY= 0.0000 XXY= 0.0000 XXZ= 2.7514 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1234 XYZ= 0.4648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9472 YYYY= -293.0940 ZZZZ= -305.9213 XXXY= -9.2061 XXXZ= 0.0000 YYYX= -11.3186 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6858 XXZZ= -65.9137 YYZZ= -101.4249 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.8252 N-N= 2.185532866410D+02 E-N=-9.768958480198D+02 KE= 2.310701210545D+02 Symmetry A KE= 1.181159235061D+02 Symmetry B KE= 1.129541975484D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RB3LYP|6-31G(d)|C6H8|AM2912|23-Jan -2015|0||# opt b3lyp/6-31g(d) geom=connectivity||CYCLOHEXADIENE_OPTIMI SATION_B3LYP||0,1|C,1.1001196317,0.3720246437,-0.3229159632|C,0.025216 9172,2.9148368288,0.3978991831|H,1.5076320907,-0.6152790007,-0.5292797 532|H,-0.3777591993,3.9038395143,0.605034023|C,1.8943182465,1.36900013 51,0.1012082634|H,2.957470514,1.2030739282,0.2604414164|C,1.3516582064 ,2.7121255239,0.334223733|H,2.0471398178,3.5367302291,0.473908576|C,-0 .3623140619,0.6277756875,-0.6100216081|H,-0.4657903256,0.9052842651,-1 .6732342873|H,-0.9520502006,-0.2870920831,-0.4786794137|C,-0.933629395 1,1.7522198948,0.2734557413|H,-1.1384987653,1.3592235846,1.2842583878| H,-1.9006655859,2.0840143649,-0.1224936977||Version=EM64W-G09RevD.01|S tate=1-A|HF=-233.4189107|RMSD=4.575e-009|RMSF=3.536e-005|Dipole=-0.137 558,-0.051521,-0.023381|Quadrupole=1.1058123,0.7802922,-1.8861044,0.01 55697,0.2432735,0.729661|PG=C02 [X(C6H8)]||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 23 14:47:20 2015.