Entering Link 1 = C:\G09W\l1.exe PID= 3628. 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. 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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 07-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\avc110\Desktop\3RD YEAR LAB\BENZENE_631G_AVC.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 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; ---------------- BENZENE_631G_AVC ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.37581 0.55361 0.00007 C 1.02155 0.55357 0.00061 C 1.72017 1.76344 -0.00012 C 1.02157 2.9736 -0.00102 C -0.37557 2.97363 -0.00141 C -1.07429 1.76358 -0.001 H -0.91773 -0.38498 0.00043 H 1.56336 -0.38509 0.00139 H 2.80396 1.76355 0.00015 H 1.56373 3.91204 -0.00145 H -0.91759 3.91216 -0.00223 H -2.1581 1.76375 -0.00134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 estimate D2E/DX2 ! ! R2 R(1,6) 1.3971 estimate D2E/DX2 ! ! R3 R(1,7) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.3971 estimate D2E/DX2 ! ! R5 R(2,8) 1.0838 estimate D2E/DX2 ! ! R6 R(3,4) 1.3973 estimate D2E/DX2 ! ! R7 R(3,9) 1.0838 estimate D2E/DX2 ! ! R8 R(4,5) 1.3971 estimate D2E/DX2 ! ! R9 R(4,10) 1.0838 estimate D2E/DX2 ! ! R10 R(5,6) 1.3973 estimate D2E/DX2 ! ! R11 R(5,11) 1.0838 estimate D2E/DX2 ! ! R12 R(6,12) 1.0838 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9983 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9999 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0018 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.002 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9953 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0027 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9997 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0094 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.9909 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9979 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9871 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.015 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0025 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0085 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.989 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9995 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0057 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.9948 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0095 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9972 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9882 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0005 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0054 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9951 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.997 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0072 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9906 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9951 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0029 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.01 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 179.9919 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 179.9978 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0003 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.0048 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.9925 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 179.9933 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0056 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0125 estimate D2E/DX2 ! ! D22 D(4,5,6,12) -179.9977 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -179.9998 estimate D2E/DX2 ! ! D24 D(11,5,6,12) -0.01 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 -0.375805 0.553609 0.000066 2 6 0 1.021551 0.553574 0.000608 3 6 0 1.720166 1.763440 -0.000115 4 6 0 1.021571 2.973600 -0.001018 5 6 0 -0.375568 2.973628 -0.001409 6 6 0 -1.074293 1.763579 -0.000999 7 1 0 -0.917728 -0.384977 0.000434 8 1 0 1.563355 -0.385092 0.001388 9 1 0 2.803962 1.763551 0.000152 10 1 0 1.563733 3.912041 -0.001446 11 1 0 -0.917590 3.912161 -0.002232 12 1 0 -2.158097 1.763747 -0.001340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397356 0.000000 3 C 2.420080 1.397082 0.000000 4 C 2.794462 2.420027 1.397327 0.000000 5 C 2.420019 2.794388 2.420053 1.397139 0.000000 6 C 1.397109 2.420057 2.794459 2.420082 1.397296 7 H 1.083801 2.154456 3.402085 3.878263 3.402083 8 H 2.154415 1.083811 2.154247 3.402109 3.878199 9 H 3.402187 2.154306 1.083796 2.154330 3.402014 10 H 3.878257 3.401950 2.154289 1.083795 2.154416 11 H 3.401971 3.878193 3.402170 2.154355 1.083805 12 H 2.154298 3.402159 3.878263 3.402063 2.154349 6 7 8 9 10 6 C 0.000000 7 H 2.154253 0.000000 8 H 3.402055 2.481083 0.000000 9 H 3.878255 4.297342 2.481083 0.000000 10 H 3.402216 4.962058 4.297134 2.480762 0.000000 11 H 2.154289 4.297139 4.962004 4.297264 2.481323 12 H 1.083804 2.481035 4.297292 4.962059 4.297346 11 12 11 H 0.000000 12 H 2.480835 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): 5.6855857 5.6852023 2.8426970 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 203.2029820663 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=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) = -232.258183226 A.U. after 11 cycles Convg = 0.6527D-08 -V/T = 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18787 -10.18760 -10.18760 -10.18706 -10.18705 Alpha occ. eigenvalues -- -10.18679 -0.84624 -0.73993 -0.73992 -0.59759 Alpha occ. eigenvalues -- -0.59757 -0.51811 -0.45908 -0.43817 -0.41675 Alpha occ. eigenvalues -- -0.41674 -0.35956 -0.33983 -0.33981 -0.24671 Alpha occ. eigenvalues -- -0.24670 Alpha virt. eigenvalues -- 0.00249 0.00250 0.09202 0.14582 0.14583 Alpha virt. eigenvalues -- 0.16140 0.18207 0.18209 0.19123 0.30056 Alpha virt. eigenvalues -- 0.30057 0.31761 0.31763 0.46763 0.52718 Alpha virt. eigenvalues -- 0.54751 0.55003 0.56019 0.59166 0.60090 Alpha virt. eigenvalues -- 0.60093 0.60174 0.60178 0.62468 0.62470 Alpha virt. eigenvalues -- 0.66715 0.66716 0.74248 0.82131 0.82133 Alpha virt. eigenvalues -- 0.82680 0.84574 0.84576 0.92602 0.93659 Alpha virt. eigenvalues -- 0.93661 0.95787 1.07832 1.07838 1.12902 Alpha virt. eigenvalues -- 1.12910 1.20131 1.26185 1.30062 1.40635 Alpha virt. eigenvalues -- 1.40636 1.42798 1.42801 1.43224 1.43227 Alpha virt. eigenvalues -- 1.75142 1.75660 1.81632 1.88235 1.92627 Alpha virt. eigenvalues -- 1.92632 1.96753 1.96756 1.97736 1.97741 Alpha virt. eigenvalues -- 2.02260 2.07261 2.07269 2.29567 2.29574 Alpha virt. eigenvalues -- 2.35802 2.35810 2.36913 2.41265 2.41701 Alpha virt. eigenvalues -- 2.41705 2.44254 2.44257 2.49549 2.49552 Alpha virt. eigenvalues -- 2.52875 2.59157 2.60259 2.60259 2.65593 Alpha virt. eigenvalues -- 2.77398 2.81202 2.81210 3.05126 3.05130 Alpha virt. eigenvalues -- 3.19267 3.24048 3.25317 3.25320 3.39738 Alpha virt. eigenvalues -- 3.51303 3.51309 3.95428 4.12933 4.16160 Alpha virt. eigenvalues -- 4.16161 4.43893 4.43893 4.83081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803581 0.548954 -0.035638 -0.040398 -0.035639 0.549152 2 C 0.548954 4.803564 0.549167 -0.035639 -0.040401 -0.035640 3 C -0.035638 0.549167 4.803554 0.548978 -0.035639 -0.040386 4 C -0.040398 -0.035639 0.548978 4.803579 0.549129 -0.035639 5 C -0.035639 -0.040401 -0.035639 0.549129 4.803560 0.548993 6 C 0.549152 -0.035640 -0.040386 -0.035639 0.548993 4.803554 7 H 0.368869 -0.042373 0.004835 0.000599 0.004836 -0.042377 8 H -0.042378 0.368868 -0.042378 0.004836 0.000599 0.004835 9 H 0.004835 -0.042374 0.368870 -0.042377 0.004836 0.000599 10 H 0.000599 0.004837 -0.042378 0.368871 -0.042373 0.004834 11 H 0.004837 0.000599 0.004835 -0.042378 0.368868 -0.042379 12 H -0.042376 0.004835 0.000599 0.004835 -0.042375 0.368870 7 8 9 10 11 12 1 C 0.368869 -0.042378 0.004835 0.000599 0.004837 -0.042376 2 C -0.042373 0.368868 -0.042374 0.004837 0.000599 0.004835 3 C 0.004835 -0.042378 0.368870 -0.042378 0.004835 0.000599 4 C 0.000599 0.004836 -0.042377 0.368871 -0.042378 0.004835 5 C 0.004836 0.000599 0.004836 -0.042373 0.368868 -0.042375 6 C -0.042377 0.004835 0.000599 0.004834 -0.042379 0.368870 7 H 0.634468 -0.006446 -0.000190 0.000016 -0.000190 -0.006448 8 H -0.006446 0.634481 -0.006449 -0.000190 0.000016 -0.000190 9 H -0.000190 -0.006449 0.634463 -0.006449 -0.000190 0.000016 10 H 0.000016 -0.000190 -0.006449 0.634467 -0.006446 -0.000190 11 H -0.000190 0.000016 -0.000190 -0.006446 0.634482 -0.006449 12 H -0.006448 -0.000190 0.000016 -0.000190 -0.006449 0.634461 Mulliken atomic charges: 1 1 C -0.084398 2 C -0.084394 3 C -0.084418 4 C -0.084395 5 C -0.084395 6 C -0.084416 7 H 0.084402 8 H 0.084396 9 H 0.084410 10 H 0.084402 11 H 0.084395 12 H 0.084411 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C 0.000002 3 C -0.000007 4 C 0.000007 5 C 0.000000 6 C -0.000005 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 940.4072 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= -31.4567 YY= -31.4582 ZZ= -38.5302 XY= 0.0005 XZ= 0.0022 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3583 YY= 2.3569 ZZ= -4.7152 XY= 0.0005 XZ= 0.0022 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.4756 YYY= -166.4391 ZZZ= 0.0556 XYY= -10.1572 XXY= -55.4730 XXZ= 0.0158 XZZ= -12.4428 YZZ= -67.9508 YYZ= -0.0011 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.3767 YYYY= -857.7538 ZZZZ= -39.9059 XXXY= -53.7425 XXXZ= -0.0152 YYYX= -53.7441 YYYZ= 0.0948 ZZZX= -0.0274 ZZZY= 0.1886 XXYY= -191.3329 XXZZ= -64.4280 YYZZ= -180.2425 XXYZ= 0.0463 YYXZ= -0.0031 ZZXY= -21.9444 N-N= 2.032029820663D+02 E-N=-9.437804050569D+02 KE= 2.299501489127D+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 0.001384342 0.002172032 -0.000000153 2 6 -0.001387934 0.002128398 -0.000024414 3 6 -0.002534932 0.000121103 0.000018691 4 6 -0.001215417 -0.002278204 -0.000002606 5 6 0.001221883 -0.002224227 -0.000014668 6 6 0.002529263 0.000074845 0.000017725 7 1 -0.000862853 -0.001500819 0.000003812 8 1 0.000865369 -0.001493736 0.000002447 9 1 0.001734355 -0.000013677 0.000001912 10 1 0.000848019 0.001513932 -0.000001834 11 1 -0.000853407 0.001505826 0.000003866 12 1 -0.001728687 -0.000005473 -0.000004778 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534932 RMS 0.001258567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001735107 RMS 0.000638464 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02125 0.02125 0.02125 0.02126 0.02126 Eigenvalues --- 0.02126 0.02126 0.02126 0.02127 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35538 0.35539 Eigenvalues --- 0.35539 0.35539 0.35540 0.35540 0.41818 Eigenvalues --- 0.41822 0.46066 0.46082 0.46088 0.46103 RFO step: Lambda=-5.93662142D-05 EMin= 2.12459216D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00119397 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64062 -0.00090 0.00000 -0.00195 -0.00195 2.63867 R2 2.64015 -0.00076 0.00000 -0.00165 -0.00165 2.63850 R3 2.04809 0.00173 0.00000 0.00487 0.00487 2.05296 R4 2.64010 -0.00075 0.00000 -0.00162 -0.00162 2.63849 R5 2.04811 0.00173 0.00000 0.00486 0.00486 2.05296 R6 2.64057 -0.00086 0.00000 -0.00188 -0.00188 2.63869 R7 2.04808 0.00173 0.00000 0.00488 0.00488 2.05296 R8 2.64021 -0.00079 0.00000 -0.00172 -0.00172 2.63849 R9 2.04808 0.00174 0.00000 0.00488 0.00488 2.05296 R10 2.64051 -0.00085 0.00000 -0.00184 -0.00184 2.63867 R11 2.04809 0.00173 0.00000 0.00487 0.00487 2.05296 R12 2.04809 0.00173 0.00000 0.00486 0.00486 2.05296 A1 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441 A2 2.09439 -0.00001 0.00000 -0.00004 -0.00004 2.09435 A3 2.09443 0.00000 0.00000 0.00000 0.00000 2.09442 A4 2.09443 0.00000 0.00000 -0.00001 -0.00001 2.09442 A5 2.09431 0.00000 0.00000 0.00002 0.00002 2.09434 A6 2.09444 0.00000 0.00000 -0.00001 -0.00001 2.09443 A7 2.09439 -0.00001 0.00000 -0.00003 -0.00003 2.09436 A8 2.09456 -0.00001 0.00000 -0.00007 -0.00007 2.09449 A9 2.09424 0.00002 0.00000 0.00010 0.00010 2.09434 A10 2.09436 0.00001 0.00000 0.00005 0.00005 2.09441 A11 2.09417 0.00002 0.00000 0.00012 0.00012 2.09429 A12 2.09466 -0.00003 0.00000 -0.00017 -0.00017 2.09448 A13 2.09444 0.00000 0.00000 -0.00002 -0.00002 2.09442 A14 2.09454 -0.00001 0.00000 -0.00008 -0.00008 2.09446 A15 2.09420 0.00002 0.00000 0.00010 0.00010 2.09430 A16 2.09439 -0.00001 0.00000 -0.00003 -0.00003 2.09436 A17 2.09450 0.00000 0.00000 -0.00002 -0.00002 2.09447 A18 2.09430 0.00001 0.00000 0.00005 0.00005 2.09435 D1 -0.00017 0.00000 0.00000 0.00023 0.00023 0.00006 D2 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14157 D3 3.14139 0.00001 0.00000 0.00026 0.00026 -3.14154 D4 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D5 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00003 D6 -3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14158 D7 3.14154 0.00000 0.00000 0.00008 0.00008 -3.14156 D8 0.00012 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D9 0.00030 -0.00001 0.00000 -0.00040 -0.00040 -0.00011 D10 -3.14143 0.00000 0.00000 -0.00020 -0.00020 3.14155 D11 -3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14157 D12 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D13 -0.00017 0.00001 0.00000 0.00024 0.00024 0.00006 D14 3.14145 0.00000 0.00000 0.00018 0.00018 -3.14155 D15 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D16 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D17 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00002 D18 -3.14146 0.00000 0.00000 -0.00016 -0.00016 3.14157 D19 3.14148 0.00000 0.00000 0.00016 0.00016 -3.14155 D20 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D21 0.00022 -0.00001 0.00000 -0.00028 -0.00028 -0.00007 D22 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14156 D23 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D24 -0.00017 0.00000 0.00000 0.00019 0.00019 0.00002 Item Value Threshold Converged? Maximum Force 0.001735 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.003126 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy=-2.968311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375284 0.554417 0.000057 2 6 0 1.021042 0.554351 0.000469 3 6 0 1.719238 1.763471 -0.000022 4 6 0 1.021110 2.972755 -0.001052 5 6 0 -0.375118 2.972820 -0.001513 6 6 0 -1.073363 1.763615 -0.000918 7 1 0 -0.918476 -0.386412 0.000493 8 1 0 1.564133 -0.386539 0.001252 9 1 0 2.805616 1.763495 0.000335 10 1 0 1.564427 3.913512 -0.001473 11 1 0 -0.918329 3.913642 -0.002291 12 1 0 -2.159740 1.763734 -0.001249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396326 0.000000 3 C 2.418437 1.396227 0.000000 4 C 2.792539 2.418404 1.396335 0.000000 5 C 2.418403 2.792536 2.418440 1.396228 0.000000 6 C 1.396236 2.418440 2.792601 2.418437 1.396325 7 H 1.086378 2.155636 3.402872 3.878918 3.402893 8 H 2.155629 1.086381 2.155599 3.402901 3.878917 9 H 3.402939 2.155629 1.086378 2.155637 3.402872 10 H 3.878917 3.402827 2.155607 1.086378 2.155629 11 H 3.402836 3.878917 3.402940 2.155619 1.086381 12 H 2.155629 3.402938 3.878979 3.402873 2.155636 6 7 8 9 10 6 C 0.000000 7 H 2.155600 0.000000 8 H 3.402874 2.482609 0.000000 9 H 3.878979 4.300112 2.482726 0.000000 10 H 3.402939 4.965296 4.300052 2.482565 0.000000 11 H 2.155609 4.300055 4.965298 4.300105 2.482756 12 H 1.086378 2.482714 4.300106 4.965357 4.300113 11 12 11 H 0.000000 12 H 2.482581 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): 5.6899704 5.6897567 2.8449318 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 203.2461563747 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. 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. SCF Done: E(RB3LYP) = -232.258212316 A.U. after 7 cycles Convg = 0.8512D-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 0.000004066 -0.000070944 -0.000001689 2 6 -0.000006933 -0.000080909 0.000008332 3 6 0.000071791 0.000052211 -0.000007841 4 6 0.000073832 0.000024951 0.000002595 5 6 -0.000070006 0.000036808 0.000003989 6 6 -0.000072151 0.000038405 -0.000003902 7 1 0.000006418 0.000017869 -0.000000275 8 1 -0.000006251 0.000019799 -0.000001127 9 1 -0.000020646 -0.000005884 0.000000406 10 1 -0.000015604 -0.000012499 -0.000000237 11 1 0.000015068 -0.000015154 -0.000000606 12 1 0.000020416 -0.000004653 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080909 RMS 0.000033852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071341 RMS 0.000018662 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.91D-05 DEPred=-2.97D-05 R= 9.80D-01 SS= 1.41D+00 RLast= 1.27D-02 DXNew= 5.0454D-01 3.8190D-02 Trust test= 9.80D-01 RLast= 1.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.02125 0.02125 0.02125 0.02126 0.02126 Eigenvalues --- 0.02126 0.02126 0.02126 0.02127 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21999 0.22000 0.22000 0.35537 0.35538 Eigenvalues --- 0.35539 0.35539 0.35539 0.35645 0.41813 Eigenvalues --- 0.41818 0.46014 0.46082 0.46088 0.46849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.84066630D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98254 0.01746 Iteration 1 RMS(Cart)= 0.00004895 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 (DIIS) (GDIIS) (Total) R1 2.63867 0.00003 0.00003 0.00002 0.00005 2.63873 R2 2.63850 0.00006 0.00003 0.00011 0.00014 2.63864 R3 2.05296 -0.00002 -0.00009 0.00004 -0.00005 2.05291 R4 2.63849 0.00007 0.00003 0.00012 0.00015 2.63864 R5 2.05296 -0.00002 -0.00008 0.00003 -0.00005 2.05291 R6 2.63869 0.00002 0.00003 0.00001 0.00004 2.63873 R7 2.05296 -0.00002 -0.00009 0.00003 -0.00005 2.05290 R8 2.63849 0.00007 0.00003 0.00012 0.00015 2.63864 R9 2.05296 -0.00002 -0.00009 0.00004 -0.00005 2.05291 R10 2.63867 0.00003 0.00003 0.00002 0.00005 2.63872 R11 2.05296 -0.00002 -0.00009 0.00003 -0.00005 2.05291 R12 2.05296 -0.00002 -0.00008 0.00003 -0.00005 2.05290 A1 2.09441 0.00000 0.00000 0.00001 0.00001 2.09442 A2 2.09435 0.00000 0.00000 0.00001 0.00001 2.09437 A3 2.09442 0.00000 0.00000 -0.00003 -0.00003 2.09440 A4 2.09442 0.00000 0.00000 0.00001 0.00001 2.09443 A5 2.09434 0.00000 0.00000 0.00002 0.00002 2.09436 A6 2.09443 -0.00001 0.00000 -0.00003 -0.00003 2.09440 A7 2.09436 0.00000 0.00000 -0.00002 -0.00002 2.09434 A8 2.09449 0.00000 0.00000 -0.00003 -0.00003 2.09446 A9 2.09434 0.00001 0.00000 0.00005 0.00005 2.09439 A10 2.09441 0.00000 0.00000 0.00001 0.00001 2.09442 A11 2.09429 0.00001 0.00000 0.00004 0.00004 2.09433 A12 2.09448 -0.00001 0.00000 -0.00006 -0.00005 2.09443 A13 2.09442 0.00000 0.00000 0.00001 0.00001 2.09443 A14 2.09446 -0.00001 0.00000 -0.00004 -0.00004 2.09442 A15 2.09430 0.00000 0.00000 0.00003 0.00003 2.09433 A16 2.09436 -0.00001 0.00000 -0.00002 -0.00002 2.09434 A17 2.09447 0.00000 0.00000 -0.00002 -0.00002 2.09445 A18 2.09435 0.00001 0.00000 0.00004 0.00004 2.09439 D1 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D2 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D3 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -0.00011 0.00000 0.00001 0.00013 0.00014 0.00003 D10 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D11 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D12 0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D13 0.00006 0.00000 0.00000 -0.00008 -0.00009 -0.00002 D14 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14158 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D17 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 D18 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D19 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D20 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D21 -0.00007 0.00000 0.00000 0.00008 0.00009 0.00002 D22 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D23 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D24 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.212772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3962 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3962 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3962 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0864 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0009 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9975 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0017 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0012 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9967 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0021 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9979 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0052 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9969 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0008 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9941 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0051 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0012 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0039 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9948 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9979 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0044 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9976 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0034 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0015 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0033 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0015 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0007 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0016 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0005 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.006 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -180.0022 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0011 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0027 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0037 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0024 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9999 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0014 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -180.0014 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0025 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0038 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -180.0017 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 179.9988 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375284 0.554417 0.000057 2 6 0 1.021042 0.554351 0.000469 3 6 0 1.719238 1.763471 -0.000022 4 6 0 1.021110 2.972755 -0.001052 5 6 0 -0.375118 2.972820 -0.001513 6 6 0 -1.073363 1.763615 -0.000918 7 1 0 -0.918476 -0.386412 0.000493 8 1 0 1.564133 -0.386539 0.001252 9 1 0 2.805616 1.763495 0.000335 10 1 0 1.564427 3.913512 -0.001473 11 1 0 -0.918329 3.913642 -0.002291 12 1 0 -2.159740 1.763734 -0.001249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396326 0.000000 3 C 2.418437 1.396227 0.000000 4 C 2.792539 2.418404 1.396335 0.000000 5 C 2.418403 2.792536 2.418440 1.396228 0.000000 6 C 1.396236 2.418440 2.792601 2.418437 1.396325 7 H 1.086378 2.155636 3.402872 3.878918 3.402893 8 H 2.155629 1.086381 2.155599 3.402901 3.878917 9 H 3.402939 2.155629 1.086378 2.155637 3.402872 10 H 3.878917 3.402827 2.155607 1.086378 2.155629 11 H 3.402836 3.878917 3.402940 2.155619 1.086381 12 H 2.155629 3.402938 3.878979 3.402873 2.155636 6 7 8 9 10 6 C 0.000000 7 H 2.155600 0.000000 8 H 3.402874 2.482609 0.000000 9 H 3.878979 4.300112 2.482726 0.000000 10 H 3.402939 4.965296 4.300052 2.482565 0.000000 11 H 2.155609 4.300055 4.965298 4.300105 2.482756 12 H 1.086378 2.482714 4.300106 4.965357 4.300113 11 12 11 H 0.000000 12 H 2.482581 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): 5.6899704 5.6897567 2.8449318 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18799 -10.18773 -10.18773 -10.18718 -10.18717 Alpha occ. eigenvalues -- -10.18691 -0.84674 -0.74002 -0.74001 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45815 -0.43853 -0.41653 Alpha occ. eigenvalues -- -0.41652 -0.35997 -0.33960 -0.33959 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00265 0.00265 0.09107 0.14508 0.14508 Alpha virt. eigenvalues -- 0.16185 0.18179 0.18180 0.19063 0.30067 Alpha virt. eigenvalues -- 0.30067 0.31816 0.31818 0.46727 0.52698 Alpha virt. eigenvalues -- 0.54820 0.55037 0.56107 0.59186 0.60118 Alpha virt. eigenvalues -- 0.60119 0.60152 0.60155 0.62463 0.62464 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81971 0.81971 Alpha virt. eigenvalues -- 0.82615 0.84413 0.84414 0.92447 0.93696 Alpha virt. eigenvalues -- 0.93697 0.95836 1.07891 1.07893 1.12955 Alpha virt. eigenvalues -- 1.12958 1.20169 1.26172 1.30041 1.40667 Alpha virt. eigenvalues -- 1.40668 1.42835 1.42836 1.43144 1.43145 Alpha virt. eigenvalues -- 1.74987 1.75780 1.81457 1.88188 1.92331 Alpha virt. eigenvalues -- 1.92334 1.96905 1.96906 1.97799 1.97800 Alpha virt. eigenvalues -- 2.02383 2.07408 2.07408 2.29641 2.29642 Alpha virt. eigenvalues -- 2.35629 2.35632 2.36672 2.41071 2.41468 Alpha virt. eigenvalues -- 2.41470 2.44334 2.44335 2.49442 2.49443 Alpha virt. eigenvalues -- 2.52552 2.59356 2.59998 2.59999 2.65771 Alpha virt. eigenvalues -- 2.77146 2.81106 2.81109 3.04873 3.04875 Alpha virt. eigenvalues -- 3.19229 3.23455 3.24744 3.24745 3.39407 Alpha virt. eigenvalues -- 3.50851 3.50853 3.95218 4.13040 4.16189 Alpha virt. eigenvalues -- 4.16189 4.43897 4.43897 4.83059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803273 0.549442 -0.035815 -0.040499 -0.035813 0.549533 2 C 0.549442 4.803267 0.549536 -0.035813 -0.040499 -0.035815 3 C -0.035815 0.549536 4.803287 0.549454 -0.035815 -0.040491 4 C -0.040499 -0.035813 0.549454 4.803272 0.549521 -0.035815 5 C -0.035813 -0.040499 -0.035815 0.549521 4.803266 0.549457 6 C 0.549533 -0.035815 -0.040491 -0.035815 0.549457 4.803287 7 H 0.368523 -0.042225 0.004824 0.000600 0.004824 -0.042224 8 H -0.042226 0.368523 -0.042225 0.004824 0.000600 0.004824 9 H 0.004823 -0.042222 0.368523 -0.042223 0.004823 0.000599 10 H 0.000600 0.004824 -0.042225 0.368523 -0.042224 0.004823 11 H 0.004824 0.000600 0.004823 -0.042225 0.368523 -0.042225 12 H -0.042222 0.004823 0.000599 0.004823 -0.042223 0.368523 7 8 9 10 11 12 1 C 0.368523 -0.042226 0.004823 0.000600 0.004824 -0.042222 2 C -0.042225 0.368523 -0.042222 0.004824 0.000600 0.004823 3 C 0.004824 -0.042225 0.368523 -0.042225 0.004823 0.000599 4 C 0.000600 0.004824 -0.042223 0.368523 -0.042225 0.004823 5 C 0.004824 0.000600 0.004823 -0.042224 0.368523 -0.042223 6 C -0.042224 0.004824 0.000599 0.004823 -0.042225 0.368523 7 H 0.634490 -0.006448 -0.000189 0.000015 -0.000189 -0.006447 8 H -0.006448 0.634491 -0.006447 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006447 0.634471 -0.006447 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006447 0.634490 -0.006448 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006448 0.634492 -0.006447 12 H -0.006447 -0.000189 0.000015 -0.000189 -0.006447 0.634470 Mulliken atomic charges: 1 1 C -0.084442 2 C -0.084440 3 C -0.084475 4 C -0.084441 5 C -0.084439 6 C -0.084475 7 H 0.084447 8 H 0.084447 9 H 0.084462 10 H 0.084447 11 H 0.084446 12 H 0.084462 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C 0.000007 3 C -0.000013 4 C 0.000006 5 C 0.000007 6 C -0.000013 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 940.2710 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= -31.4729 YY= -31.4736 ZZ= -38.5345 XY= 0.0001 XZ= 0.0023 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3534 ZZ= -4.7075 XY= 0.0001 XZ= 0.0023 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.4914 YYY= -166.5192 ZZZ= 0.0573 XYY= -10.1638 XXY= -55.5032 XXZ= 0.0173 XZZ= -12.4442 YZZ= -67.9583 YYZ= -0.0004 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.4243 YYYY= -858.0712 ZZZZ= -39.9039 XXXY= -53.7718 XXXZ= -0.0124 YYYX= -53.7745 YYYZ= 0.0972 ZZZX= -0.0265 ZZZY= 0.1914 XXYY= -191.4068 XXZZ= -64.4458 YYZZ= -180.2743 XXYZ= 0.0491 YYXZ= -0.0023 ZZXY= -21.9463 N-N= 2.032461563747D+02 E-N=-9.438606842693D+02 KE= 2.299427409098D+02 1|1|UNPC-CHWS-LAP73|FOpt|RB3LYP|6-31G(d,p)|C6H6|AVC110|07-Feb-2013|0|| # opt b3lyp/6-31g(d,p) nosymm geom=connectivity||BENZENE_631G_AVC||0,1 |C,-0.3752839589,0.5544170406,0.0000570187|C,1.0210416687,0.5543512067 ,0.0004687604|C,1.7192384615,1.7634713026,-0.0000219903|C,1.0211104853 ,2.9727548573,-0.0010515784|C,-0.3751177003,2.9728199359,-0.0015125435 |C,-1.0733628138,1.7636152307,-0.0009182127|H,-0.9184761851,-0.3864121 517,0.0004929598|H,1.564132965,-0.3865392948,0.0012524253|H,2.80561643 02,1.7634951452,0.0003351056|H,1.5644271102,3.9135119836,-0.0014729077 |H,-0.9183290163,3.9136417037,-0.0022905541|H,-2.1597404466,1.76373404 02,-0.001249483||Version=EM64W-G09RevC.01|HF=-232.2582123|RMSD=8.512e- 009|RMSF=3.385e-005|Dipole=0.0000003,0.0000024,0.0000094|Quadrupole=1. 7501886,1.7497172,-3.4999058,0.0000489,0.0016806,-0.0033378|PG=C01 [X( C6H6)]||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 11:26:52 2013.