Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4088. 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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder \Aromaticity\Benzene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.19648 1.61163 0.42663 C 1.19868 1.61163 0.42663 C 1.89621 2.81938 0.42663 C 1.19856 4.02789 0.42543 C -0.19626 4.02781 0.42495 C -0.89387 2.81961 0.42595 H -0.74624 0.65931 0.42708 H 1.74818 0.65912 0.42795 H 2.99589 2.81946 0.42727 H 1.74876 4.98003 0.42537 H -0.74639 4.98009 0.424 H -1.99347 2.81979 0.42577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,11) 1.0998 estimate D2E/DX2 ! ! R12 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196484 1.611629 0.426631 2 6 0 1.198676 1.611629 0.426631 3 6 0 1.896214 2.819380 0.426631 4 6 0 1.198560 4.027889 0.425432 5 6 0 -0.196265 4.027811 0.424953 6 6 0 -0.893866 2.819605 0.425949 7 1 0 -0.746243 0.659312 0.427081 8 1 0 1.748184 0.659116 0.427946 9 1 0 2.995894 2.819460 0.427265 10 1 0 1.748760 4.980032 0.425373 11 1 0 -0.746387 4.980092 0.424000 12 1 0 -1.993470 2.819788 0.425769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 11 12 11 H 0.000000 12 H 2.494420 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0307482098 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -232.257529056 A.U. after 12 cycles NFock= 12 Conv=0.24D-09 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18956 -10.18929 -10.18929 -10.18874 -10.18873 Alpha occ. eigenvalues -- -10.18847 -0.84760 -0.73971 -0.73968 -0.59596 Alpha occ. eigenvalues -- -0.59592 -0.51587 -0.45422 -0.43943 -0.41518 Alpha occ. eigenvalues -- -0.41516 -0.36088 -0.33865 -0.33858 -0.24752 Alpha occ. eigenvalues -- -0.24749 Alpha virt. eigenvalues -- 0.00263 0.00268 0.08634 0.14124 0.14126 Alpha virt. eigenvalues -- 0.16237 0.17955 0.17957 0.18678 0.29985 Alpha virt. eigenvalues -- 0.29990 0.31903 0.31911 0.46638 0.52632 Alpha virt. eigenvalues -- 0.54779 0.55101 0.56220 0.59294 0.60075 Alpha virt. eigenvalues -- 0.60077 0.60078 0.60087 0.62381 0.62384 Alpha virt. eigenvalues -- 0.66652 0.66653 0.74180 0.81174 0.81176 Alpha virt. eigenvalues -- 0.82131 0.83689 0.83693 0.91675 0.93739 Alpha virt. eigenvalues -- 0.93747 0.95809 1.08052 1.08056 1.12986 Alpha virt. eigenvalues -- 1.12990 1.20096 1.26111 1.30052 1.40786 Alpha virt. eigenvalues -- 1.40786 1.42579 1.42584 1.42911 1.42917 Alpha virt. eigenvalues -- 1.74099 1.76077 1.80538 1.87578 1.90670 Alpha virt. eigenvalues -- 1.90674 1.97189 1.97195 1.97920 1.97926 Alpha virt. eigenvalues -- 2.02762 2.07655 2.07664 2.29598 2.29613 Alpha virt. eigenvalues -- 2.34416 2.34426 2.35487 2.39938 2.40316 Alpha virt. eigenvalues -- 2.40330 2.44633 2.44640 2.48721 2.48732 Alpha virt. eigenvalues -- 2.50794 2.58529 2.58532 2.60303 2.65982 Alpha virt. eigenvalues -- 2.75511 2.80092 2.80098 3.03107 3.03117 Alpha virt. eigenvalues -- 3.18483 3.20473 3.21851 3.21860 3.37152 Alpha virt. eigenvalues -- 3.48283 3.48286 3.93324 4.13212 4.16286 Alpha virt. eigenvalues -- 4.16291 4.43750 4.43752 4.82376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804140 0.549905 -0.036557 -0.040334 -0.036558 0.550223 2 C 0.549905 4.804061 0.550256 -0.036548 -0.040331 -0.036550 3 C -0.036557 0.550256 4.804235 0.549784 -0.036547 -0.040327 4 C -0.040334 -0.036548 0.549784 4.804313 0.550210 -0.036551 5 C -0.036558 -0.040331 -0.036547 0.550210 4.804141 0.549899 6 C 0.550223 -0.036550 -0.040327 -0.036551 0.549899 4.804116 7 H 0.366792 -0.041294 0.004699 0.000582 0.004699 -0.041299 8 H -0.041301 0.366784 -0.041304 0.004698 0.000583 0.004699 9 H 0.004697 -0.041286 0.366785 -0.041286 0.004694 0.000582 10 H 0.000583 0.004696 -0.041287 0.366781 -0.041278 0.004695 11 H 0.004698 0.000582 0.004694 -0.041293 0.366775 -0.041292 12 H -0.041296 0.004699 0.000582 0.004698 -0.041298 0.366792 7 8 9 10 11 12 1 C 0.366792 -0.041301 0.004697 0.000583 0.004698 -0.041296 2 C -0.041294 0.366784 -0.041286 0.004696 0.000582 0.004699 3 C 0.004699 -0.041304 0.366785 -0.041287 0.004694 0.000582 4 C 0.000582 0.004698 -0.041286 0.366781 -0.041293 0.004698 5 C 0.004699 0.000583 0.004694 -0.041278 0.366775 -0.041298 6 C -0.041299 0.004699 0.000582 0.004695 -0.041292 0.366792 7 H 0.633829 -0.006332 -0.000180 0.000015 -0.000180 -0.006332 8 H -0.006332 0.633865 -0.006334 -0.000180 0.000015 -0.000180 9 H -0.000180 -0.006334 0.633800 -0.006321 -0.000180 0.000015 10 H 0.000015 -0.000180 -0.006321 0.633790 -0.006327 -0.000180 11 H -0.000180 0.000015 -0.000180 -0.006327 0.633843 -0.006332 12 H -0.006332 -0.000180 0.000015 -0.000180 -0.006332 0.633831 Mulliken charges: 1 1 C -0.084992 2 C -0.084974 3 C -0.085014 4 C -0.085055 5 C -0.084990 6 C -0.084988 7 H 0.085002 8 H 0.084987 9 H 0.085013 10 H 0.085015 11 H 0.084996 12 H 0.085001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000010 2 C 0.000013 3 C -0.000001 4 C -0.000041 5 C 0.000006 6 C 0.000013 Electronic spatial extent (au): = 1716.4559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5317 YY= -31.5342 ZZ= -38.6014 XY= 0.0004 XZ= 0.0035 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3574 YY= 2.3549 ZZ= -4.7123 XY= 0.0004 XZ= 0.0035 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.4048 YYY= -266.7482 ZZZ= -49.3399 XYY= -15.8004 XXY= -88.9036 XXZ= -13.4272 XZZ= -19.3424 YZZ= -108.8477 YYZ= -13.4571 XYZ= 0.0082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.3316 YYYY= -1776.1244 ZZZZ= -82.0256 XXXY= -133.6535 XXXZ= -20.2075 YYYX= -133.6603 YYYZ= -113.6922 ZZZX= -24.7615 ZZZY= -139.0381 XXYY= -349.1890 XXZZ= -76.1873 YYZZ= -373.4238 XXYZ= -37.8413 YYXZ= -6.7160 ZZXY= -54.5399 N-N= 2.030307482098D+02 E-N=-9.433547755309D+02 KE= 2.298533320303D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004768710 -0.008465735 -0.000014745 2 6 0.004730450 -0.008622686 0.000121166 3 6 0.009680226 0.000386578 -0.000048253 4 6 0.005122907 0.008193352 0.000032776 5 6 -0.005011969 0.008475065 0.000011870 6 6 -0.009723841 0.000106491 -0.000055607 7 1 0.004336078 0.007506967 0.000001325 8 1 -0.004325607 0.007537749 -0.000045580 9 1 -0.008715161 -0.000004399 -0.000007808 10 1 -0.004388174 -0.007530794 -0.000016830 11 1 0.004399847 -0.007574098 0.000015680 12 1 0.008663954 -0.000008491 0.000006006 ------------------------------------------------------------------- Cartesian Forces: Max 0.009723841 RMS 0.005334118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008759301 RMS 0.002921865 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-1.35659375D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00786522 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00099 0.00000 0.00214 0.00214 2.63861 R2 2.63584 0.00112 0.00000 0.00242 0.00242 2.63827 R3 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R4 2.63562 0.00122 0.00000 0.00261 0.00261 2.63823 R5 2.07805 -0.00869 0.00000 -0.02567 -0.02567 2.05238 R6 2.63697 0.00078 0.00000 0.00167 0.00167 2.63865 R7 2.07809 -0.00872 0.00000 -0.02574 -0.02574 2.05235 R8 2.63584 0.00112 0.00000 0.00238 0.00238 2.63822 R9 2.07809 -0.00872 0.00000 -0.02575 -0.02575 2.05235 R10 2.63643 0.00101 0.00000 0.00218 0.00218 2.63861 R11 2.07825 -0.00876 0.00000 -0.02588 -0.02588 2.05237 R12 2.07795 -0.00866 0.00000 -0.02559 -0.02559 2.05236 A1 2.09437 -0.00001 0.00000 -0.00001 -0.00001 2.09436 A2 2.09435 0.00000 0.00000 -0.00001 -0.00001 2.09434 A3 2.09447 0.00001 0.00000 0.00002 0.00002 2.09449 A4 2.09455 -0.00003 0.00000 -0.00012 -0.00012 2.09443 A5 2.09406 0.00004 0.00000 0.00019 0.00019 2.09425 A6 2.09458 -0.00001 0.00000 -0.00007 -0.00007 2.09451 A7 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439 A8 2.09462 -0.00002 0.00000 -0.00007 -0.00007 2.09454 A9 2.09427 -0.00001 0.00000 -0.00003 -0.00003 2.09425 A10 2.09429 0.00003 0.00000 0.00007 0.00007 2.09436 A11 2.09407 0.00002 0.00000 0.00017 0.00017 2.09423 A12 2.09483 -0.00005 0.00000 -0.00024 -0.00024 2.09459 A13 2.09448 -0.00001 0.00000 -0.00004 -0.00004 2.09444 A14 2.09459 -0.00002 0.00000 -0.00012 -0.00012 2.09448 A15 2.09411 0.00002 0.00000 0.00016 0.00016 2.09427 A16 2.09440 -0.00001 0.00000 0.00000 0.00000 2.09439 A17 2.09453 0.00000 0.00000 -0.00004 -0.00004 2.09449 A18 2.09426 0.00001 0.00000 0.00005 0.00005 2.09430 D1 0.00056 -0.00002 0.00000 -0.00067 -0.00067 -0.00010 D2 3.14078 0.00002 0.00000 0.00086 0.00086 -3.14155 D3 -3.14112 -0.00001 0.00000 -0.00065 -0.00065 3.14142 D4 -0.00091 0.00002 0.00000 0.00088 0.00088 -0.00003 D5 0.00026 -0.00001 0.00000 -0.00036 -0.00036 -0.00010 D6 3.14140 0.00001 0.00000 0.00024 0.00024 -3.14154 D7 -3.14124 -0.00001 0.00000 -0.00037 -0.00037 3.14157 D8 -0.00010 0.00001 0.00000 0.00022 0.00022 0.00012 D9 -0.00099 0.00003 0.00000 0.00120 0.00120 0.00021 D10 3.14093 0.00002 0.00000 0.00082 0.00082 -3.14144 D11 -3.14120 -0.00001 0.00000 -0.00033 -0.00033 -3.14153 D12 0.00072 -0.00002 0.00000 -0.00071 -0.00071 0.00001 D13 0.00060 -0.00002 0.00000 -0.00070 -0.00070 -0.00011 D14 -3.14153 0.00000 0.00000 -0.00016 -0.00016 3.14149 D15 -3.14132 -0.00001 0.00000 -0.00032 -0.00032 3.14154 D16 -0.00026 0.00000 0.00000 0.00022 0.00022 -0.00005 D17 0.00023 -0.00001 0.00000 -0.00032 -0.00032 -0.00009 D18 -3.14158 0.00000 0.00000 0.00009 0.00009 -3.14149 D19 -3.14083 -0.00002 0.00000 -0.00086 -0.00086 3.14150 D20 0.00054 -0.00001 0.00000 -0.00045 -0.00045 0.00009 D21 -0.00066 0.00002 0.00000 0.00085 0.00085 0.00019 D22 3.14138 0.00001 0.00000 0.00025 0.00025 -3.14155 D23 3.14116 0.00001 0.00000 0.00044 0.00044 -3.14159 D24 0.00001 0.00000 0.00000 -0.00016 -0.00016 -0.00014 Item Value Threshold Converged? Maximum Force 0.008759 0.000015 NO RMS Force 0.002922 0.000010 NO Maximum Displacement 0.023644 0.000060 NO RMS Displacement 0.007865 0.000040 NO Predicted change in Energy=-6.810123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197079 1.610546 0.426707 2 6 0 1.199211 1.610515 0.427217 3 6 0 1.897325 2.819525 0.426543 4 6 0 1.199238 4.028805 0.425607 5 6 0 -0.196847 4.028833 0.425213 6 6 0 -0.895066 2.819654 0.425647 7 1 0 -0.740076 0.669969 0.427066 8 1 0 1.742085 0.669857 0.428003 9 1 0 2.983382 2.819624 0.426797 10 1 0 1.742470 4.969239 0.425179 11 1 0 -0.739938 4.969359 0.424390 12 1 0 -1.981130 2.819821 0.425297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.418297 1.396091 0.000000 4 C 2.792433 2.418290 1.396311 0.000000 5 C 2.418288 2.792355 2.418261 1.396085 0.000000 6 C 1.396112 2.418267 2.792392 2.418296 1.396290 7 H 1.086062 2.155333 3.402422 3.878495 3.402509 8 H 2.155285 1.086071 2.155267 3.402531 3.878426 9 H 3.402529 2.155276 1.086057 2.155293 3.402359 10 H 3.878488 3.402376 2.155285 1.086056 2.155299 11 H 3.402401 3.878420 3.402492 2.155237 1.086065 12 H 2.155269 3.402498 3.878456 3.402409 2.155314 6 7 8 9 10 6 C 0.000000 7 H 2.155265 0.000000 8 H 3.402381 2.482162 0.000000 9 H 3.878449 4.299437 2.482402 0.000000 10 H 3.402545 4.964550 4.299383 2.482078 0.000000 11 H 2.155296 4.299391 4.964491 4.299358 2.482408 12 H 1.086064 2.482353 4.299382 4.964513 4.299442 11 12 11 H 0.000000 12 H 2.482152 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6908759 5.6906886 2.8453911 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2653455579 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\Benzene.chk" B after Tr= -0.000005 -0.000029 0.000241 Rot= 1.000000 0.000013 0.000028 0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -232.258202377 A.U. after 10 cycles NFock= 10 Conv=0.28D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093408 0.000021437 -0.000002518 2 6 -0.000096225 -0.000021048 -0.000014039 3 6 -0.000059802 0.000107239 0.000010676 4 6 0.000067146 -0.000117635 -0.000000284 5 6 -0.000063636 -0.000071071 -0.000014938 6 6 0.000056159 0.000073530 0.000014708 7 1 -0.000100558 -0.000166052 0.000003634 8 1 0.000104435 -0.000158788 0.000000397 9 1 0.000198165 -0.000012887 0.000002714 10 1 0.000085555 0.000179621 -0.000001334 11 1 -0.000091533 0.000171326 0.000004220 12 1 -0.000193113 -0.000005672 -0.000003236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198165 RMS 0.000091083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199003 RMS 0.000082313 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.73D-04 DEPred=-6.81D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.0454D-01 1.8982D-01 Trust test= 9.89D-01 RLast= 6.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33710 0.33718 Eigenvalues --- 0.33719 0.33723 0.33726 0.34632 0.42113 Eigenvalues --- 0.42129 0.46347 0.46443 0.46463 0.46468 RFO step: Lambda=-3.87532517D-07 EMin= 2.15190311D-02 Quartic linear search produced a step of -0.01950. Iteration 1 RMS(Cart)= 0.00030684 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63861 0.00010 -0.00004 0.00025 0.00021 2.63882 R2 2.63827 0.00018 -0.00005 0.00043 0.00038 2.63865 R3 2.05236 0.00019 0.00050 0.00004 0.00054 2.05289 R4 2.63823 0.00019 -0.00005 0.00046 0.00041 2.63864 R5 2.05238 0.00019 0.00050 0.00002 0.00052 2.05290 R6 2.63865 0.00009 -0.00003 0.00022 0.00019 2.63883 R7 2.05235 0.00020 0.00050 0.00004 0.00055 2.05290 R8 2.63822 0.00020 -0.00005 0.00047 0.00042 2.63864 R9 2.05235 0.00020 0.00050 0.00005 0.00055 2.05290 R10 2.63861 0.00010 -0.00004 0.00025 0.00021 2.63881 R11 2.05237 0.00019 0.00050 0.00003 0.00054 2.05290 R12 2.05236 0.00019 0.00050 0.00003 0.00053 2.05290 A1 2.09436 0.00001 0.00000 0.00003 0.00003 2.09439 A2 2.09434 0.00000 0.00000 0.00001 0.00001 2.09435 A3 2.09449 -0.00001 0.00000 -0.00004 -0.00004 2.09445 A4 2.09443 -0.00001 0.00000 -0.00003 -0.00003 2.09440 A5 2.09425 0.00001 0.00000 0.00009 0.00009 2.09433 A6 2.09451 -0.00001 0.00000 -0.00006 -0.00005 2.09446 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09454 -0.00001 0.00000 -0.00008 -0.00008 2.09446 A9 2.09425 0.00001 0.00000 0.00008 0.00008 2.09433 A10 2.09436 0.00001 0.00000 0.00003 0.00003 2.09439 A11 2.09423 0.00001 0.00000 0.00009 0.00008 2.09432 A12 2.09459 -0.00002 0.00000 -0.00012 -0.00012 2.09448 A13 2.09444 -0.00001 0.00000 -0.00004 -0.00004 2.09440 A14 2.09448 0.00000 0.00000 -0.00002 -0.00002 2.09446 A15 2.09427 0.00001 0.00000 0.00006 0.00006 2.09433 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09449 -0.00001 0.00000 -0.00004 -0.00004 2.09445 A18 2.09430 0.00001 0.00000 0.00003 0.00003 2.09434 D1 -0.00010 0.00000 0.00001 0.00012 0.00013 0.00003 D2 -3.14155 0.00000 -0.00002 -0.00004 -0.00005 3.14158 D3 3.14142 0.00000 0.00001 0.00019 0.00020 -3.14157 D4 -0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00002 D5 -0.00010 0.00000 0.00001 0.00010 0.00011 0.00001 D6 -3.14154 0.00000 0.00000 -0.00004 -0.00005 -3.14159 D7 3.14157 0.00000 0.00001 0.00003 0.00004 -3.14157 D8 0.00012 0.00000 0.00000 -0.00011 -0.00012 0.00000 D9 0.00021 -0.00001 -0.00002 -0.00023 -0.00025 -0.00005 D10 -3.14144 0.00000 -0.00002 -0.00015 -0.00016 3.14158 D11 -3.14153 0.00000 0.00001 -0.00008 -0.00007 3.14158 D12 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D13 -0.00011 0.00000 0.00001 0.00012 0.00014 0.00003 D14 3.14149 0.00000 0.00000 0.00012 0.00012 -3.14158 D15 3.14154 0.00000 0.00001 0.00004 0.00005 3.14158 D16 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D17 -0.00009 0.00000 0.00001 0.00010 0.00010 0.00001 D18 -3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14158 D19 3.14150 0.00000 0.00002 0.00011 0.00012 -3.14157 D20 0.00009 0.00000 0.00001 -0.00011 -0.00010 0.00000 D21 0.00019 -0.00001 -0.00002 -0.00021 -0.00023 -0.00003 D22 -3.14155 0.00000 0.00000 -0.00006 -0.00007 3.14157 D23 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D24 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00001 Item Value Threshold Converged? Maximum Force 0.000199 0.000015 NO RMS Force 0.000082 0.000010 NO Maximum Displacement 0.000854 0.000060 NO RMS Displacement 0.000307 0.000040 NO Predicted change in Energy=-4.777048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197129 1.610411 0.426689 2 6 0 1.199274 1.610345 0.427120 3 6 0 1.897488 2.819547 0.426597 4 6 0 1.199343 4.028908 0.425583 5 6 0 -0.196965 4.028973 0.425127 6 6 0 -0.895225 2.819690 0.425702 7 1 0 -0.740300 0.669608 0.427119 8 1 0 1.742344 0.669480 0.427900 9 1 0 2.983834 2.819565 0.426943 10 1 0 1.742636 4.969642 0.425161 11 1 0 -0.740153 4.969771 0.424354 12 1 0 -1.981571 2.819808 0.425367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396403 0.000000 3 C 2.418559 1.396306 0.000000 4 C 2.792716 2.418563 1.396410 0.000000 5 C 2.418563 2.792714 2.418563 1.396309 0.000000 6 C 1.396315 2.418563 2.792713 2.418559 1.396400 7 H 1.086345 2.155675 3.402964 3.879062 3.403021 8 H 2.155668 1.086348 2.155657 3.403029 3.879062 9 H 3.403025 2.155660 1.086346 2.155671 3.402963 10 H 3.879062 3.402957 2.155664 1.086345 2.155669 11 H 3.402966 3.879062 3.403030 2.155660 1.086348 12 H 2.155662 3.403025 3.879059 3.402961 2.155667 6 7 8 9 10 6 C 0.000000 7 H 2.155657 0.000000 8 H 3.402966 2.482644 0.000000 9 H 3.879060 4.300174 2.482773 0.000000 10 H 3.403029 4.965407 4.300162 2.482620 0.000000 11 H 2.155666 4.300164 4.965410 4.300170 2.482788 12 H 1.086346 2.482764 4.300170 4.965406 4.300175 11 12 11 H 0.000000 12 H 2.482632 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6893264 5.6893112 2.8446594 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2374541136 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\Benzene.chk" B after Tr= -0.000010 0.000001 -0.000027 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -232.258202832 A.U. after 9 cycles NFock= 9 Conv=0.12D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041917 -0.000001494 -0.000000660 2 6 -0.000045429 -0.000011508 0.000003838 3 6 -0.000018258 0.000049804 -0.000004192 4 6 0.000033682 -0.000042128 0.000001113 5 6 -0.000029469 -0.000031017 0.000002524 6 6 0.000018207 0.000036664 -0.000001811 7 1 -0.000002769 0.000002712 0.000000063 8 1 0.000003054 0.000004668 -0.000000594 9 1 -0.000001781 -0.000005302 0.000000621 10 1 -0.000006263 0.000002322 -0.000000337 11 1 0.000005663 -0.000000050 -0.000000449 12 1 0.000001447 -0.000004672 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049804 RMS 0.000019298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044845 RMS 0.000010011 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.55D-07 DEPred=-4.78D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.66D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.02163 0.15834 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.21993 0.22000 0.22000 0.33707 0.33717 Eigenvalues --- 0.33718 0.33722 0.33726 0.34725 0.42113 Eigenvalues --- 0.42130 0.44658 0.46449 0.46467 0.50831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97554 0.02446 Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63882 -0.00004 -0.00001 -0.00008 -0.00008 2.63874 R2 2.63865 0.00000 -0.00001 0.00001 0.00000 2.63866 R3 2.05289 0.00000 -0.00001 0.00002 0.00000 2.05290 R4 2.63864 0.00001 -0.00001 0.00003 0.00002 2.63866 R5 2.05290 0.00000 -0.00001 0.00001 0.00000 2.05290 R6 2.63883 -0.00004 0.00000 -0.00009 -0.00009 2.63874 R7 2.05290 0.00000 -0.00001 0.00002 0.00000 2.05290 R8 2.63864 0.00000 -0.00001 0.00003 0.00002 2.63866 R9 2.05290 0.00000 -0.00001 0.00002 0.00000 2.05290 R10 2.63881 -0.00004 -0.00001 -0.00007 -0.00008 2.63874 R11 2.05290 0.00000 -0.00001 0.00001 0.00000 2.05290 R12 2.05290 0.00000 -0.00001 0.00002 0.00000 2.05290 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09435 0.00000 0.00000 0.00002 0.00002 2.09437 A3 2.09445 0.00000 0.00000 -0.00003 -0.00002 2.09442 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09433 0.00001 0.00000 0.00004 0.00003 2.09437 A6 2.09446 0.00000 0.00000 -0.00003 -0.00003 2.09442 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09446 -0.00001 0.00000 -0.00004 -0.00003 2.09443 A9 2.09433 0.00001 0.00000 0.00004 0.00003 2.09436 A10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A11 2.09432 0.00001 0.00000 0.00004 0.00004 2.09436 A12 2.09448 -0.00001 0.00000 -0.00005 -0.00004 2.09443 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09446 0.00000 0.00000 -0.00003 -0.00003 2.09443 A15 2.09433 0.00001 0.00000 0.00003 0.00003 2.09436 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09445 0.00000 0.00000 -0.00003 -0.00003 2.09442 A18 2.09434 0.00000 0.00000 0.00003 0.00003 2.09437 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D9 -0.00005 0.00000 0.00001 0.00005 0.00006 0.00001 D10 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D13 0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00001 D14 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D15 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00000 D17 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 D18 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D19 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D21 -0.00003 0.00000 0.00001 0.00004 0.00004 0.00001 D22 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000045 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.000058 0.000060 YES RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-6.369317D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197109 1.610421 0.426691 2 6 0 1.199251 1.610352 0.427138 3 6 0 1.897469 2.819563 0.426580 4 6 0 1.199350 4.028883 0.425587 5 6 0 -0.196967 4.028951 0.425145 6 6 0 -0.895206 2.819703 0.425692 7 1 0 -0.740306 0.669630 0.427119 8 1 0 1.742350 0.669505 0.427914 9 1 0 2.983817 2.819544 0.426925 10 1 0 1.742605 4.969640 0.425158 11 1 0 -0.740124 4.969766 0.424369 12 1 0 -1.981554 2.819788 0.425345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396360 0.000000 3 C 2.418529 1.396316 0.000000 4 C 2.792679 2.418531 1.396361 0.000000 5 C 2.418531 2.792678 2.418529 1.396317 0.000000 6 C 1.396318 2.418529 2.792676 2.418529 1.396360 7 H 1.086348 2.155653 3.402950 3.879026 3.402979 8 H 2.155650 1.086348 2.155647 3.402980 3.879026 9 H 3.402979 2.155648 1.086348 2.155649 3.402948 10 H 3.879026 3.402948 2.155648 1.086348 2.155651 11 H 3.402950 3.879026 3.402980 2.155649 1.086348 12 H 2.155647 3.402978 3.879023 3.402949 2.155650 6 7 8 9 10 6 C 0.000000 7 H 2.155646 0.000000 8 H 3.402949 2.482656 0.000000 9 H 3.879023 4.300142 2.482722 0.000000 10 H 3.402981 4.965374 4.300137 2.482644 0.000000 11 H 2.155649 4.300137 4.965374 4.300139 2.482729 12 H 1.086348 2.482717 4.300139 4.965371 4.300142 11 12 11 H 0.000000 12 H 2.482650 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6894580 5.6894522 2.8447275 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2397141261 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\Benzene.chk" B after Tr= -0.000003 0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -232.258202841 A.U. after 7 cycles NFock= 7 Conv=0.78D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015715 -0.000010538 0.000000066 2 6 -0.000016298 -0.000012319 -0.000000645 3 6 0.000001562 0.000021157 0.000000703 4 6 0.000019281 -0.000009644 -0.000000102 5 6 -0.000018575 -0.000007712 -0.000000545 6 6 -0.000001566 0.000019115 0.000000456 7 1 -0.000000696 0.000003016 0.000000055 8 1 0.000001012 0.000003328 0.000000017 9 1 -0.000002310 -0.000002721 -0.000000030 10 1 -0.000003721 -0.000000517 -0.000000029 11 1 0.000003333 -0.000000883 0.000000119 12 1 0.000002263 -0.000002281 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021157 RMS 0.000008391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011280 RMS 0.000003698 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.34D-09 DEPred=-6.37D-09 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.21D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.02215 0.12731 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.21984 0.22000 0.22001 0.32755 0.33714 Eigenvalues --- 0.33718 0.33721 0.33726 0.33753 0.36188 Eigenvalues --- 0.42113 0.42130 0.46430 0.46465 0.54201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.47829 -0.46813 -0.01016 Iteration 1 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63874 -0.00001 -0.00004 0.00000 -0.00004 2.63870 R2 2.63866 0.00001 0.00001 0.00003 0.00003 2.63869 R3 2.05290 0.00000 0.00001 -0.00001 -0.00001 2.05289 R4 2.63866 0.00001 0.00001 0.00002 0.00004 2.63869 R5 2.05290 0.00000 0.00001 -0.00001 -0.00001 2.05289 R6 2.63874 -0.00001 -0.00004 0.00000 -0.00005 2.63870 R7 2.05290 0.00000 0.00001 -0.00001 -0.00001 2.05289 R8 2.63866 0.00001 0.00001 0.00003 0.00004 2.63869 R9 2.05290 0.00000 0.00001 -0.00001 -0.00001 2.05289 R10 2.63874 -0.00001 -0.00003 -0.00001 -0.00004 2.63870 R11 2.05290 0.00000 0.00001 -0.00001 -0.00001 2.05289 R12 2.05290 0.00000 0.00001 -0.00001 -0.00001 2.05289 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09437 0.00000 0.00001 0.00001 0.00002 2.09439 A3 2.09442 0.00000 -0.00001 -0.00001 -0.00002 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A5 2.09437 0.00000 0.00002 0.00001 0.00003 2.09439 A6 2.09442 0.00000 -0.00002 -0.00001 -0.00003 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09443 0.00000 -0.00002 -0.00001 -0.00003 2.09440 A9 2.09436 0.00000 0.00002 0.00001 0.00003 2.09439 A10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09436 0.00000 0.00002 0.00001 0.00003 2.09439 A12 2.09443 0.00000 -0.00002 -0.00001 -0.00004 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A14 2.09443 0.00000 -0.00001 -0.00001 -0.00003 2.09440 A15 2.09436 0.00000 0.00002 0.00001 0.00003 2.09439 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09442 0.00000 -0.00001 -0.00001 -0.00003 2.09440 A18 2.09437 0.00000 0.00001 0.00001 0.00003 2.09439 D1 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D2 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D3 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D4 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D5 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00000 D10 -3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D11 -3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D12 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 D13 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 D14 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D15 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D16 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D17 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D18 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D19 3.14159 0.00000 -0.00001 0.00002 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D21 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 D22 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000042 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-1.687647D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3963 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3963 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9999 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9985 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0015 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9983 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0017 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0001 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0018 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9981 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9999 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.998 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0021 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0018 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9982 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0001 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0016 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9983 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0003 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0001 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0006 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0002 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0002 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0003 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0003 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0002 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0002 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0001 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197109 1.610421 0.426691 2 6 0 1.199251 1.610352 0.427138 3 6 0 1.897469 2.819563 0.426580 4 6 0 1.199350 4.028883 0.425587 5 6 0 -0.196967 4.028951 0.425145 6 6 0 -0.895206 2.819703 0.425692 7 1 0 -0.740306 0.669630 0.427119 8 1 0 1.742350 0.669505 0.427914 9 1 0 2.983817 2.819544 0.426925 10 1 0 1.742605 4.969640 0.425158 11 1 0 -0.740124 4.969766 0.424369 12 1 0 -1.981554 2.819788 0.425345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396360 0.000000 3 C 2.418529 1.396316 0.000000 4 C 2.792679 2.418531 1.396361 0.000000 5 C 2.418531 2.792678 2.418529 1.396317 0.000000 6 C 1.396318 2.418529 2.792676 2.418529 1.396360 7 H 1.086348 2.155653 3.402950 3.879026 3.402979 8 H 2.155650 1.086348 2.155647 3.402980 3.879026 9 H 3.402979 2.155648 1.086348 2.155649 3.402948 10 H 3.879026 3.402948 2.155648 1.086348 2.155651 11 H 3.402950 3.879026 3.402980 2.155649 1.086348 12 H 2.155647 3.402978 3.879023 3.402949 2.155650 6 7 8 9 10 6 C 0.000000 7 H 2.155646 0.000000 8 H 3.402949 2.482656 0.000000 9 H 3.879023 4.300142 2.482722 0.000000 10 H 3.402981 4.965374 4.300137 2.482644 0.000000 11 H 2.155649 4.300137 4.965374 4.300139 2.482729 12 H 1.086348 2.482717 4.300139 4.965371 4.300142 11 12 11 H 0.000000 12 H 2.482650 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6894580 5.6894522 2.8447275 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00264 0.09108 0.14509 0.14509 Alpha virt. eigenvalues -- 0.16182 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46729 0.52701 Alpha virt. eigenvalues -- 0.54814 0.55037 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62463 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93694 0.95831 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74990 1.75775 1.81458 1.88184 1.92334 Alpha virt. eigenvalues -- 1.92335 1.96897 1.96897 1.97796 1.97796 Alpha virt. eigenvalues -- 2.02378 2.07399 2.07399 2.29635 2.29635 Alpha virt. eigenvalues -- 2.35628 2.35628 2.36675 2.41072 2.41472 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60000 2.65760 Alpha virt. eigenvalues -- 2.77145 2.81101 2.81101 3.04871 3.04871 Alpha virt. eigenvalues -- 3.19222 3.23462 3.24751 3.24751 3.39403 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95208 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43895 4.43895 4.83051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803311 0.549446 -0.035811 -0.040485 -0.035811 0.549481 2 C 0.549446 4.803311 0.549482 -0.035811 -0.040485 -0.035811 3 C -0.035811 0.549482 4.803309 0.549446 -0.035811 -0.040485 4 C -0.040485 -0.035811 0.549446 4.803311 0.549481 -0.035811 5 C -0.035811 -0.040485 -0.035811 0.549481 4.803310 0.549446 6 C 0.549481 -0.035811 -0.040485 -0.035811 0.549446 4.803309 7 H 0.368527 -0.042224 0.004823 0.000599 0.004823 -0.042223 8 H -0.042224 0.368527 -0.042223 0.004823 0.000599 0.004823 9 H 0.004823 -0.042223 0.368527 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368527 -0.042223 0.004823 11 H 0.004823 0.000599 0.004823 -0.042223 0.368527 -0.042224 12 H -0.042223 0.004823 0.000599 0.004823 -0.042224 0.368527 7 8 9 10 11 12 1 C 0.368527 -0.042224 0.004823 0.000599 0.004823 -0.042223 2 C -0.042224 0.368527 -0.042223 0.004823 0.000599 0.004823 3 C 0.004823 -0.042223 0.368527 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368527 -0.042223 0.004823 5 C 0.004823 0.000599 0.004823 -0.042223 0.368527 -0.042224 6 C -0.042223 0.004823 0.000599 0.004823 -0.042224 0.368527 7 H 0.634472 -0.006446 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006446 0.634472 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634474 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634472 -0.006445 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006445 0.634472 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634474 Mulliken charges: 1 1 C -0.084457 2 C -0.084457 3 C -0.084455 4 C -0.084457 5 C -0.084457 6 C -0.084455 7 H 0.084457 8 H 0.084456 9 H 0.084456 10 H 0.084457 11 H 0.084456 12 H 0.084456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000001 4 C 0.000000 5 C 0.000000 6 C 0.000001 Electronic spatial extent (au): = 1715.5141 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4728 YY= -31.4728 ZZ= -38.5350 XY= 0.0000 XZ= 0.0022 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3541 ZZ= -4.7081 XY= 0.0000 XZ= 0.0022 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.3160 YYY= -266.2272 ZZZ= -49.2637 XYY= -15.7719 XXY= -88.7414 XXZ= -13.4095 XZZ= -19.3092 YZZ= -108.6588 YYZ= -13.4373 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.1646 YYYY= -1772.0781 ZZZZ= -81.8913 XXXY= -133.4132 XXXZ= -20.1900 YYYX= -133.4143 YYYZ= -113.5002 ZZZX= -24.7314 ZZZY= -138.8182 XXYY= -348.3681 XXZZ= -75.8199 YYZZ= -372.5346 XXYZ= -37.7919 YYXZ= -6.7254 ZZXY= -54.4470 N-N= 2.032397141261D+02 E-N=-9.438473246014D+02 KE= 2.299421325943D+02 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d,p)|C6H6|WJ811|18-No v-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ul trafine scf=conver=9||Title Card Required||0,1|C,-0.1971091218,1.61042 12451,0.4266905491|C,1.1992511133,1.6103523834,0.4271380442|C,1.897469 0511,2.8195631084,0.4265804579|C,1.1993498099,4.0288825661,0.425587104 5|C,-0.1969667008,4.0289513679,0.4251446129|C,-0.895206457,2.819702802 7,0.4256918366|H,-0.7403056031,0.6696297022,0.4271187516|H,1.742350434 2,0.669504662,0.4279140542|H,2.9838168147,2.8195444769,0.4269253354|H, 1.7426047559,4.9696404295,0.4251582029|H,-0.7401238349,4.9697658067,0. 4243691176|H,-1.9815541414,2.8197882892,0.425345093||Version=EM64W-G09 RevD.01|HF=-232.2582028|RMSD=7.804e-010|RMSF=8.391e-006|Dipole=-0.0000 001,0.,-0.0000004|Quadrupole=1.7501866,1.7501843,-3.5003709,0.0000144, 0.0016726,-0.0033632|PG=C01 [X(C6H6)]||@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 2 minutes 47.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 14:15:08 2013.