Entering Link 1 = C:\G09W\l1.exe PID= 1956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\Optimisation benzene_cma209_6-31 gpd.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-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; ------------------------------ Optimisation Benzene (6-31gpd) ------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.62295 -0.34426 0. C 2.01811 -0.34426 0. C 2.71565 0.86349 0. C 2.01799 2.072 -0.0012 C 0.62317 2.07192 -0.00168 C -0.07443 0.86371 -0.00068 H 0.07319 -1.29658 0.00045 H 2.56762 -1.29678 0.00132 H 3.81533 0.86357 0.00063 H 2.56819 3.02414 -0.00126 H 0.07305 3.0242 -0.00263 H -1.17404 0.8639 -0.00086 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 0.622951 -0.344262 0.000000 2 6 0 2.018111 -0.344262 0.000000 3 6 0 2.715649 0.863489 0.000000 4 6 0 2.017995 2.071998 -0.001199 5 6 0 0.623170 2.071920 -0.001678 6 6 0 -0.074431 0.863714 -0.000682 7 1 0 0.073192 -1.296579 0.000450 8 1 0 2.567619 -1.296775 0.001315 9 1 0 3.815329 0.863569 0.000634 10 1 0 2.568195 3.024141 -0.001258 11 1 0 0.073048 3.024201 -0.002631 12 1 0 -1.174035 0.863897 -0.000862 --------------------------------------------------------------------- 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) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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 One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=27462760. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.257538722 A.U. after 11 cycles Convg = 0.3521D-08 -V/T = 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18956 -10.18930 -10.18929 -10.18874 -10.18873 Alpha occ. eigenvalues -- -10.18847 -0.84760 -0.73972 -0.73968 -0.59596 Alpha occ. eigenvalues -- -0.59592 -0.51587 -0.45422 -0.43943 -0.41518 Alpha occ. eigenvalues -- -0.41517 -0.36089 -0.33865 -0.33858 -0.24752 Alpha occ. eigenvalues -- -0.24748 Alpha virt. eigenvalues -- 0.00263 0.00268 0.08635 0.14123 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 0.52629 Alpha virt. eigenvalues -- 0.54779 0.55100 0.56220 0.59294 0.60074 Alpha virt. eigenvalues -- 0.60077 0.60078 0.60086 0.62381 0.62385 Alpha virt. eigenvalues -- 0.66651 0.66653 0.74179 0.81174 0.81176 Alpha virt. eigenvalues -- 0.82131 0.83689 0.83694 0.91674 0.93740 Alpha virt. eigenvalues -- 0.93748 0.95809 1.08051 1.08056 1.12987 Alpha virt. eigenvalues -- 1.12992 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 1.80537 1.87578 1.90670 Alpha virt. eigenvalues -- 1.90674 1.97189 1.97195 1.97920 1.97926 Alpha virt. eigenvalues -- 2.02761 2.07656 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 2.80091 2.80098 3.03107 3.03117 Alpha virt. eigenvalues -- 3.18482 3.20473 3.21851 3.21860 3.37152 Alpha virt. eigenvalues -- 3.48283 3.48287 3.93324 4.13213 4.16286 Alpha virt. eigenvalues -- 4.16291 4.43750 4.43753 4.82376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804136 0.549891 -0.036558 -0.040337 -0.036554 0.550229 2 C 0.549891 4.804057 0.550263 -0.036545 -0.040333 -0.036551 3 C -0.036558 0.550263 4.804248 0.549790 -0.036548 -0.040325 4 C -0.040337 -0.036545 0.549790 4.804309 0.550196 -0.036552 5 C -0.036554 -0.040333 -0.036548 0.550196 4.804137 0.549906 6 C 0.550229 -0.036551 -0.040325 -0.036552 0.549906 4.804129 7 H 0.366793 -0.041296 0.004699 0.000582 0.004699 -0.041298 8 H -0.041303 0.366786 -0.041303 0.004698 0.000583 0.004699 9 H 0.004697 -0.041286 0.366785 -0.041285 0.004694 0.000582 10 H 0.000583 0.004695 -0.041287 0.366782 -0.041280 0.004695 11 H 0.004698 0.000582 0.004694 -0.041294 0.366776 -0.041291 12 H -0.041295 0.004699 0.000582 0.004698 -0.041298 0.366792 7 8 9 10 11 12 1 C 0.366793 -0.041303 0.004697 0.000583 0.004698 -0.041295 2 C -0.041296 0.366786 -0.041286 0.004695 0.000582 0.004699 3 C 0.004699 -0.041303 0.366785 -0.041287 0.004694 0.000582 4 C 0.000582 0.004698 -0.041285 0.366782 -0.041294 0.004698 5 C 0.004699 0.000583 0.004694 -0.041280 0.366776 -0.041298 6 C -0.041298 0.004699 0.000582 0.004695 -0.041291 0.366792 7 H 0.633831 -0.006332 -0.000180 0.000015 -0.000180 -0.006332 8 H -0.006332 0.633867 -0.006333 -0.000180 0.000015 -0.000180 9 H -0.000180 -0.006333 0.633791 -0.006321 -0.000180 0.000015 10 H 0.000015 -0.000180 -0.006321 0.633793 -0.006327 -0.000180 11 H -0.000180 0.000015 -0.000180 -0.006327 0.633846 -0.006332 12 H -0.006332 -0.000180 0.000015 -0.000180 -0.006332 0.633821 Mulliken atomic charges: 1 1 C -0.084980 2 C -0.084962 3 C -0.085041 4 C -0.085043 5 C -0.084978 6 C -0.085015 7 H 0.084999 8 H 0.084985 9 H 0.085021 10 H 0.085012 11 H 0.084994 12 H 0.085010 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000019 2 C 0.000022 3 C -0.000020 4 C -0.000031 5 C 0.000015 6 C -0.000006 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 832.5772 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= -31.5318 YY= -31.5335 ZZ= -38.6020 XY= 0.0004 XZ= 0.0040 YZ= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3573 YY= 2.3556 ZZ= -4.7129 XY= 0.0004 XZ= 0.0040 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -124.9195 YYY= -81.7175 ZZZ= 0.0661 XYY= -41.6416 XXY= -27.2303 XXZ= 0.0314 XZZ= -50.9772 YZZ= -33.3438 YYZ= 0.0113 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -601.7477 YYYY= -413.0033 ZZZZ= -39.9823 XXXY= -107.8758 XXXZ= 0.0864 YYYX= -107.9062 YYYZ= 0.0909 ZZZX= 0.0509 ZZZY= 0.1442 XXYY= -169.1136 XXZZ= -128.0948 YYZZ= -89.5752 XXYZ= 0.0373 YYXZ= 0.0160 ZZXY= -44.0325 N-N= 2.030307482098D+02 E-N=-9.433547334454D+02 KE= 2.298533063036D+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 -0.004755698 -0.008452433 -0.000015064 2 6 0.004717429 -0.008609376 0.000120909 3 6 0.009691492 0.000386549 -0.000048379 4 6 0.005109986 0.008180030 0.000033195 5 6 -0.004999012 0.008461832 0.000012154 6 6 -0.009735123 0.000106464 -0.000055621 7 1 0.004334948 0.007509982 0.000001354 8 1 -0.004324473 0.007540788 -0.000045496 9 1 -0.008718170 -0.000004395 -0.000007863 10 1 -0.004387052 -0.007533819 -0.000016821 11 1 0.004398735 -0.007577144 0.000015621 12 1 0.008666939 -0.000008478 0.000006011 ------------------------------------------------------------------- Cartesian Forces: Max 0.009735123 RMS 0.005332242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008761382 RMS 0.002922231 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=-1.35703763D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00787437 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000200 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 0.00098 0.00000 0.00212 0.00212 2.63859 R2 2.63584 0.00111 0.00000 0.00240 0.00240 2.63824 R3 2.07796 -0.00867 0.00000 -0.02561 -0.02561 2.05235 R4 2.63562 0.00120 0.00000 0.00258 0.00258 2.63820 R5 2.07805 -0.00869 0.00000 -0.02568 -0.02568 2.05237 R6 2.63697 0.00077 0.00000 0.00164 0.00164 2.63862 R7 2.07809 -0.00872 0.00000 -0.02575 -0.02575 2.05234 R8 2.63584 0.00111 0.00000 0.00236 0.00236 2.63820 R9 2.07809 -0.00872 0.00000 -0.02575 -0.02575 2.05234 R10 2.63643 0.00100 0.00000 0.00215 0.00215 2.63858 R11 2.07825 -0.00876 0.00000 -0.02589 -0.02589 2.05236 R12 2.07795 -0.00867 0.00000 -0.02560 -0.02560 2.05236 A1 2.09437 -0.00001 0.00000 0.00002 0.00002 2.09439 A2 2.09435 0.00000 0.00000 -0.00001 -0.00001 2.09434 A3 2.09447 0.00000 0.00000 -0.00001 -0.00001 2.09446 A4 2.09455 -0.00002 0.00000 -0.00009 -0.00009 2.09446 A5 2.09406 0.00003 0.00000 0.00019 0.00019 2.09425 A6 2.09458 -0.00001 0.00000 -0.00010 -0.00010 2.09448 A7 2.09429 0.00002 0.00000 0.00004 0.00004 2.09434 A8 2.09462 -0.00001 0.00000 -0.00005 -0.00005 2.09457 A9 2.09427 0.00000 0.00000 0.00000 0.00000 2.09428 A10 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439 A11 2.09407 0.00001 0.00000 0.00014 0.00014 2.09420 A12 2.09483 -0.00005 0.00000 -0.00024 -0.00024 2.09459 A13 2.09448 0.00000 0.00000 -0.00001 -0.00001 2.09446 A14 2.09459 -0.00002 0.00000 -0.00011 -0.00011 2.09448 A15 2.09411 0.00002 0.00000 0.00013 0.00013 2.09424 A16 2.09440 -0.00002 0.00000 -0.00006 -0.00006 2.09433 A17 2.09453 0.00000 0.00000 -0.00001 -0.00001 2.09452 A18 2.09426 0.00002 0.00000 0.00008 0.00008 2.09433 D1 0.00056 -0.00002 0.00000 -0.00067 -0.00067 -0.00010 D2 3.14078 0.00002 0.00000 0.00085 0.00085 -3.14156 D3 -3.14112 -0.00001 0.00000 -0.00065 -0.00065 3.14142 D4 -0.00091 0.00002 0.00000 0.00087 0.00087 -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 -0.00038 -0.00038 3.14157 D8 -0.00010 0.00000 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 -0.00032 -0.00032 -3.14152 D12 0.00072 -0.00002 0.00000 -0.00070 -0.00070 0.00001 D13 0.00060 -0.00002 0.00000 -0.00071 -0.00071 -0.00011 D14 -3.14153 0.00000 0.00000 -0.00016 -0.00016 3.14149 D15 -3.14132 -0.00001 0.00000 -0.00033 -0.00033 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 0.00010 0.00010 -3.14149 D19 -3.14083 -0.00002 0.00000 -0.00086 -0.00086 3.14149 D20 0.00054 -0.00001 0.00000 -0.00045 -0.00045 0.00010 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 0.00043 0.00043 3.14159 D24 0.00001 0.00000 0.00000 -0.00016 -0.00016 -0.00015 Item Value Threshold Converged? Maximum Force 0.008761 0.000450 NO RMS Force 0.002922 0.000300 NO Maximum Displacement 0.023609 0.001800 NO RMS Displacement 0.007874 0.001200 NO Predicted change in Energy=-6.812361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622360 -0.345314 0.000074 2 6 0 2.018641 -0.345345 0.000584 3 6 0 2.716783 0.863633 -0.000090 4 6 0 2.018669 2.072881 -0.001022 5 6 0 0.622592 2.072910 -0.001417 6 6 0 -0.075655 0.863762 -0.000985 7 1 0 0.079363 -1.285887 0.000436 8 1 0 2.561516 -1.285999 0.001374 9 1 0 3.802835 0.863733 0.000164 10 1 0 2.561900 3.013312 -0.001451 11 1 0 0.079501 3.013432 -0.002242 12 1 0 -1.161714 0.863929 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 2.418297 1.396077 0.000000 4 C 2.792373 2.418227 1.396297 0.000000 5 C 2.418224 2.792295 2.418261 1.396076 0.000000 6 C 1.396098 2.418267 2.792438 2.418297 1.396276 7 H 1.086059 2.155324 3.402415 3.878432 3.402443 8 H 2.155276 1.086068 2.155233 3.402465 3.878363 9 H 3.402531 2.155277 1.086052 2.155294 3.402361 10 H 3.878426 3.402309 2.155251 1.086053 2.155289 11 H 3.402334 3.878357 3.402484 2.155228 1.086062 12 H 2.155271 3.402500 3.878498 3.402411 2.155315 6 7 8 9 10 6 C 0.000000 7 H 2.155232 0.000000 8 H 3.402374 2.482153 0.000000 9 H 3.878490 4.299432 2.482383 0.000000 10 H 3.402537 4.964484 4.299312 2.482058 0.000000 11 H 2.155262 4.299320 4.964425 4.299353 2.482399 12 H 1.086060 2.482334 4.299377 4.964550 4.299436 11 12 11 H 0.000000 12 H 2.482132 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): 5.6910664 5.6906838 2.8454375 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2669406151 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=27461884. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258211856 A.U. after 10 cycles Convg = 0.1847D-08 -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 0.000099645 0.000024564 -0.000002692 2 6 -0.000102476 -0.000017865 -0.000014115 3 6 -0.000060584 0.000107229 0.000010797 4 6 0.000060878 -0.000120739 -0.000000303 5 6 -0.000057385 -0.000074329 -0.000014905 6 6 0.000056955 0.000073547 0.000014833 7 1 -0.000102536 -0.000171860 0.000003516 8 1 0.000106412 -0.000164616 0.000000279 9 1 0.000202509 -0.000012889 0.000002732 10 1 0.000087534 0.000185455 -0.000001244 11 1 -0.000093525 0.000177174 0.000004319 12 1 -0.000197426 -0.000005670 -0.000003217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202509 RMS 0.000093384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204373 RMS 0.000083996 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= 9.88D-01 SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.0454D-01 1.8985D-01 Trust test= 9.88D-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 0.34653 0.42113 Eigenvalues --- 0.42129 0.46348 0.46443 0.46464 0.46468 RFO step: Lambda=-3.94261150D-07 EMin= 2.15190319D-02 Quartic linear search produced a step of -0.02007. Iteration 1 RMS(Cart)= 0.00031262 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 2.63859 0.00010 -0.00004 0.00025 0.00021 2.63880 R2 2.63824 0.00018 -0.00005 0.00044 0.00039 2.63863 R3 2.05235 0.00020 0.00051 0.00004 0.00055 2.05291 R4 2.63820 0.00020 -0.00005 0.00047 0.00041 2.63862 R5 2.05237 0.00020 0.00052 0.00002 0.00054 2.05291 R6 2.63862 0.00009 -0.00003 0.00023 0.00019 2.63881 R7 2.05234 0.00020 0.00052 0.00004 0.00056 2.05290 R8 2.63820 0.00020 -0.00005 0.00046 0.00042 2.63862 R9 2.05234 0.00020 0.00052 0.00005 0.00056 2.05291 R10 2.63858 0.00010 -0.00004 0.00026 0.00022 2.63879 R11 2.05236 0.00020 0.00052 0.00003 0.00055 2.05291 R12 2.05236 0.00020 0.00051 0.00003 0.00054 2.05290 A1 2.09439 0.00001 0.00000 0.00003 0.00003 2.09442 A2 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A3 2.09446 -0.00001 0.00000 -0.00004 -0.00003 2.09442 A4 2.09446 -0.00001 0.00000 -0.00003 -0.00003 2.09443 A5 2.09425 0.00001 0.00000 0.00008 0.00008 2.09433 A6 2.09448 -0.00001 0.00000 -0.00005 -0.00005 2.09443 A7 2.09434 0.00000 0.00000 0.00000 0.00000 2.09433 A8 2.09457 -0.00001 0.00000 -0.00008 -0.00008 2.09449 A9 2.09428 0.00001 0.00000 0.00008 0.00008 2.09436 A10 2.09439 0.00001 0.00000 0.00004 0.00003 2.09442 A11 2.09420 0.00001 0.00000 0.00009 0.00009 2.09429 A12 2.09459 -0.00002 0.00000 -0.00013 -0.00012 2.09447 A13 2.09446 -0.00001 0.00000 -0.00004 -0.00004 2.09443 A14 2.09448 0.00000 0.00000 -0.00003 -0.00003 2.09445 A15 2.09424 0.00001 0.00000 0.00007 0.00007 2.09431 A16 2.09433 0.00000 0.00000 0.00000 0.00000 2.09434 A17 2.09452 -0.00001 0.00000 -0.00004 -0.00004 2.09448 A18 2.09433 0.00001 0.00000 0.00004 0.00004 2.09437 D1 -0.00010 0.00000 0.00001 0.00012 0.00013 0.00003 D2 -3.14156 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 0.00004 0.00002 -0.00002 D5 -0.00010 0.00000 0.00001 0.00011 0.00011 0.00002 D6 -3.14154 0.00000 0.00000 -0.00004 -0.00005 -3.14159 D7 3.14157 0.00000 0.00001 0.00003 0.00004 -3.14158 D8 0.00012 0.00000 0.00000 -0.00011 -0.00012 0.00000 D9 0.00021 -0.00001 -0.00002 -0.00023 -0.00026 -0.00005 D10 -3.14144 0.00000 -0.00002 -0.00015 -0.00016 3.14158 D11 -3.14152 0.00000 0.00001 -0.00008 -0.00007 3.14159 D12 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D13 -0.00011 0.00000 0.00001 0.00013 0.00014 0.00003 D14 3.14149 0.00000 0.00000 0.00012 0.00012 -3.14157 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 0.00009 0.00010 0.00001 D18 -3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14158 D19 3.14149 0.00000 0.00002 0.00010 0.00012 -3.14157 D20 0.00010 0.00000 0.00001 -0.00011 -0.00010 0.00000 D21 0.00019 -0.00001 -0.00002 -0.00021 -0.00023 -0.00004 D22 -3.14155 0.00000 -0.00001 -0.00006 -0.00007 3.14157 D23 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D24 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000870 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-4.983462D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0861 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0002 ! ! R9 R(4,10) 1.0861 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0861 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9996 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9968 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0036 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0036 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9916 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0048 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9967 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0101 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9932 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9996 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9891 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0113 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.004 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0048 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9912 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9965 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0072 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9963 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0021 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0099 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0055 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9972 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0016 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0068 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0119 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0087 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0039 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0007 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0064 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0058 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9968 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0026 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.005 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0061 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0057 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0055 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.011 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0027 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 179.9999 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622360 -0.345314 0.000074 2 6 0 2.018641 -0.345345 0.000584 3 6 0 2.716783 0.863633 -0.000090 4 6 0 2.018669 2.072881 -0.001022 5 6 0 0.622592 2.072910 -0.001417 6 6 0 -0.075655 0.863762 -0.000985 7 1 0 0.079363 -1.285887 0.000436 8 1 0 2.561516 -1.285999 0.001374 9 1 0 3.802835 0.863733 0.000164 10 1 0 2.561900 3.013312 -0.001451 11 1 0 0.079501 3.013432 -0.002242 12 1 0 -1.161714 0.863929 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 2.418297 1.396077 0.000000 4 C 2.792373 2.418227 1.396297 0.000000 5 C 2.418224 2.792295 2.418261 1.396076 0.000000 6 C 1.396098 2.418267 2.792438 2.418297 1.396276 7 H 1.086059 2.155324 3.402415 3.878432 3.402443 8 H 2.155276 1.086068 2.155233 3.402465 3.878363 9 H 3.402531 2.155277 1.086052 2.155294 3.402361 10 H 3.878426 3.402309 2.155251 1.086053 2.155289 11 H 3.402334 3.878357 3.402484 2.155228 1.086062 12 H 2.155271 3.402500 3.878498 3.402411 2.155315 6 7 8 9 10 6 C 0.000000 7 H 2.155232 0.000000 8 H 3.402374 2.482153 0.000000 9 H 3.878490 4.299432 2.482383 0.000000 10 H 3.402537 4.964484 4.299312 2.482058 0.000000 11 H 2.155262 4.299320 4.964425 4.299353 2.482399 12 H 1.086060 2.482334 4.299377 4.964550 4.299436 11 12 11 H 0.000000 12 H 2.482132 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): 5.6910664 5.6906838 2.8454375 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43855 -0.41657 Alpha occ. eigenvalues -- -0.41656 -0.35999 -0.33963 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09117 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16191 0.18187 0.18188 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31823 0.46726 0.52699 Alpha virt. eigenvalues -- 0.54835 0.55039 0.56116 0.59184 0.60125 Alpha virt. eigenvalues -- 0.60126 0.60152 0.60155 0.62467 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82633 0.84427 0.84428 0.92465 0.93700 Alpha virt. eigenvalues -- 0.93702 0.95846 1.07891 1.07894 1.12962 Alpha virt. eigenvalues -- 1.12966 1.20180 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40668 1.42836 1.42839 1.43163 1.43164 Alpha virt. eigenvalues -- 1.75003 1.75785 1.81489 1.88215 1.92376 Alpha virt. eigenvalues -- 1.92379 1.96916 1.96916 1.97803 1.97805 Alpha virt. eigenvalues -- 2.02384 2.07419 2.07420 2.29654 2.29656 Alpha virt. eigenvalues -- 2.35667 2.35674 2.36699 2.41104 2.41494 Alpha virt. eigenvalues -- 2.41498 2.44331 2.44333 2.49463 2.49466 Alpha virt. eigenvalues -- 2.52598 2.59337 2.60038 2.60039 2.65791 Alpha virt. eigenvalues -- 2.77198 2.81149 2.81154 3.04931 3.04936 Alpha virt. eigenvalues -- 3.19267 3.23529 3.24816 3.24817 3.39482 Alpha virt. eigenvalues -- 3.50926 3.50928 3.95295 4.13049 4.16187 Alpha virt. eigenvalues -- 4.16188 4.43906 4.43906 4.83095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803167 0.549447 -0.035801 -0.040527 -0.035801 0.549611 2 C 0.549447 4.803153 0.549626 -0.035801 -0.040531 -0.035803 3 C -0.035801 0.549626 4.803176 0.549451 -0.035803 -0.040519 4 C -0.040527 -0.035801 0.549451 4.803161 0.549611 -0.035801 5 C -0.035801 -0.040531 -0.035803 0.549611 4.803149 0.549463 6 C 0.549611 -0.035803 -0.040519 -0.035801 0.549463 4.803179 7 H 0.368562 -0.042251 0.004829 0.000601 0.004829 -0.042253 8 H -0.042256 0.368560 -0.042254 0.004829 0.000601 0.004829 9 H 0.004828 -0.042249 0.368562 -0.042252 0.004829 0.000600 10 H 0.000601 0.004830 -0.042255 0.368563 -0.042251 0.004828 11 H 0.004830 0.000601 0.004829 -0.042256 0.368561 -0.042255 12 H -0.042250 0.004829 0.000600 0.004829 -0.042249 0.368562 7 8 9 10 11 12 1 C 0.368562 -0.042256 0.004828 0.000601 0.004830 -0.042250 2 C -0.042251 0.368560 -0.042249 0.004830 0.000601 0.004829 3 C 0.004829 -0.042254 0.368562 -0.042255 0.004829 0.000600 4 C 0.000601 0.004829 -0.042252 0.368563 -0.042256 0.004829 5 C 0.004829 0.000601 0.004829 -0.042251 0.368561 -0.042249 6 C -0.042253 0.004829 0.000600 0.004828 -0.042255 0.368562 7 H 0.634538 -0.006456 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006456 0.634552 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634520 -0.006455 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006455 0.634539 -0.006455 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006455 0.634553 -0.006455 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006455 0.634519 Mulliken atomic charges: 1 1 C -0.084411 2 C -0.084409 3 C -0.084442 4 C -0.084408 5 C -0.084409 6 C -0.084442 7 H 0.084418 8 H 0.084411 9 H 0.084432 10 H 0.084417 11 H 0.084411 12 H 0.084433 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 C 0.000002 3 C -0.000010 4 C 0.000009 5 C 0.000002 6 C -0.000009 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 831.5240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4720 YY= -31.4732 ZZ= -38.5312 XY= 0.0005 XZ= 0.0021 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3534 YY= 2.3523 ZZ= -4.7057 XY= 0.0005 XZ= 0.0021 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -124.6827 YYY= -81.5580 ZZZ= 0.0554 XYY= -41.5615 XXY= -27.1800 XXZ= 0.0200 XZZ= -50.8830 YZZ= -33.2815 YYZ= 0.0072 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -599.9773 YYYY= -411.5682 ZZZZ= -39.8988 XXXY= -107.6814 XXXZ= 0.0383 YYYX= -107.7015 YYYZ= 0.0861 ZZZX= 0.0279 ZZZY= 0.1384 XXYY= -168.5834 XXZZ= -127.6044 YYZZ= -89.1541 XXYZ= 0.0279 YYXZ= 0.0019 ZZXY= -43.9510 N-N= 2.032669406151D+02 E-N=-9.439056011409D+02 KE= 2.299468328708D+02 1|1|UNPC-CHWS-127|FOpt|RB3LYP|6-31G(d,p)|C6H6|CMA209|25-Jan-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity nosymm||Optimisation Benzene (6 -31gpd)||0,1|C,0.6223599764,-0.3453140321,0.0000741077|C,2.0186410832, -0.3453447135,0.0005841736|C,2.7167831304,0.8636333148,-0.0000895042|C ,2.0186685134,2.0728813777,-0.0010224815|C,0.6225921234,2.0729099776,- 0.0014169856|C,-0.0756546804,0.8637622066,-0.0009848663|H,0.0793626291 ,-1.2858870156,0.0004358275|H,2.561515567,-1.285999205,0.0013739676|H, 3.8028354505,0.8637326823,0.0001640485|H,2.5619001931,3.0133117294,-0. 001451445|H,0.0795011225,3.0134322456,-0.0022424322|H,-1.1617142686,0. 863928952,-0.0013354102||Version=EM64W-G09RevC.01|HF=-232.2582119|RMSD =1.847e-009|RMSF=9.338e-005|Dipole=0.0000036,0.0000024,-0.000041|Quadr upole=1.7497169,1.7488833,-3.4986003,0.000368,0.0015451,-0.0034231|PG= C01 [X(C6H6)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 13:23:40 2013.