Entering Link 1 = C:\G09W\l1.exe PID= 3240. 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 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\avc110\Desktop\3RD YEAR LAB\benzene_321g_avc.chk ------------------------------------------ # opt b3lyp/3-21g 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=5,11=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=5,11=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_321g_avc ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.37468 0.55556 0. C 1.02048 0.55556 0. C 1.71802 1.76331 0. C 1.02037 2.97182 -0.0012 C -0.37446 2.97174 -0.00168 C -1.07206 1.76353 -0.00068 H -0.92444 -0.39676 0.00045 H 1.56999 -0.39696 0.00132 H 2.8177 1.76339 0.00063 H 1.57057 3.92396 -0.00126 H -0.92458 3.92402 -0.00263 H -2.17166 1.76371 -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 -0.374677 0.555556 0.000000 2 6 0 1.020483 0.555556 0.000000 3 6 0 1.718021 1.763307 0.000000 4 6 0 1.020367 2.971816 -0.001199 5 6 0 -0.374458 2.971738 -0.001678 6 6 0 -1.072059 1.763532 -0.000682 7 1 0 -0.924436 -0.396761 0.000450 8 1 0 1.569991 -0.396957 0.001315 9 1 0 2.817701 1.763387 0.000634 10 1 0 1.570567 3.923959 -0.001258 11 1 0 -0.924580 3.924019 -0.002631 12 1 0 -2.171663 1.763715 -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: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 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= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=3461140. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -230.974834257 A.U. after 11 cycles Convg = 0.8317D-08 -V/T = 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.12996 -10.12931 -10.12931 -10.12818 -10.12817 Alpha occ. eigenvalues -- -10.12712 -0.85720 -0.74617 -0.74613 -0.60330 Alpha occ. eigenvalues -- -0.60325 -0.52607 -0.45571 -0.45401 -0.42454 Alpha occ. eigenvalues -- -0.42452 -0.36758 -0.34482 -0.34475 -0.25190 Alpha occ. eigenvalues -- -0.25186 Alpha virt. eigenvalues -- 0.00541 0.00546 0.10046 0.15890 0.15893 Alpha virt. eigenvalues -- 0.16649 0.20337 0.20339 0.20753 0.32407 Alpha virt. eigenvalues -- 0.32414 0.33930 0.33939 0.57885 0.58016 Alpha virt. eigenvalues -- 0.66529 0.69495 0.69547 0.73881 0.73892 Alpha virt. eigenvalues -- 0.78663 0.78664 0.80286 0.80292 0.83197 Alpha virt. eigenvalues -- 0.83198 0.87930 0.90594 0.96204 0.99791 Alpha virt. eigenvalues -- 0.99794 1.10465 1.10470 1.10968 1.30598 Alpha virt. eigenvalues -- 1.30604 1.31811 1.45291 1.46800 1.46806 Alpha virt. eigenvalues -- 1.54533 1.54542 1.88813 1.88821 2.46963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.140945 0.458759 -0.083926 -0.022421 -0.083940 0.458919 2 C 0.458759 5.140949 0.458911 -0.083932 -0.022411 -0.083944 3 C -0.083926 0.458911 5.140955 0.458760 -0.083919 -0.022416 4 C -0.022421 -0.083932 0.458760 5.140921 0.458928 -0.083928 5 C -0.083940 -0.022411 -0.083919 0.458928 5.140927 0.458752 6 C 0.458919 -0.083944 -0.022416 -0.083928 0.458752 5.140971 7 H 0.387906 -0.039421 0.003759 -0.000166 0.003761 -0.039437 8 H -0.039439 0.387895 -0.039434 0.003759 -0.000166 0.003761 9 H 0.003760 -0.039437 0.387890 -0.039403 0.003757 -0.000166 10 H -0.000166 0.003759 -0.039423 0.387883 -0.039412 0.003758 11 H 0.003760 -0.000166 0.003758 -0.039422 0.387880 -0.039434 12 H -0.039429 0.003760 -0.000166 0.003759 -0.039429 0.387904 7 8 9 10 11 12 1 C 0.387906 -0.039439 0.003760 -0.000166 0.003760 -0.039429 2 C -0.039421 0.387895 -0.039437 0.003759 -0.000166 0.003760 3 C 0.003759 -0.039434 0.387890 -0.039423 0.003758 -0.000166 4 C -0.000166 0.003759 -0.039403 0.387883 -0.039422 0.003759 5 C 0.003761 -0.000166 0.003757 -0.039412 0.387880 -0.039429 6 C -0.039437 0.003761 -0.000166 0.003758 -0.039434 0.387904 7 H 0.506371 -0.003706 -0.000050 0.000002 -0.000050 -0.003707 8 H -0.003706 0.506405 -0.003708 -0.000050 0.000002 -0.000050 9 H -0.000050 -0.003708 0.506362 -0.003700 -0.000050 0.000002 10 H 0.000002 -0.000050 -0.003700 0.506369 -0.003705 -0.000050 11 H -0.000050 0.000002 -0.000050 -0.003705 0.506413 -0.003706 12 H -0.003707 -0.000050 0.000002 -0.000050 -0.003706 0.506362 Mulliken atomic charges: 1 1 C -0.184728 2 C -0.184722 3 C -0.184751 4 C -0.184740 5 C -0.184727 6 C -0.184741 7 H 0.184738 8 H 0.184729 9 H 0.184742 10 H 0.184733 11 H 0.184718 12 H 0.184750 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000010 2 C 0.000007 3 C -0.000009 4 C -0.000007 5 C -0.000009 6 C 0.000008 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 941.8314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0008 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2414 YY= -31.2436 ZZ= -39.9735 XY= 0.0004 XZ= 0.0042 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9114 YY= 2.9092 ZZ= -5.8207 XY= 0.0004 XZ= 0.0042 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.2673 YYY= -165.3057 ZZZ= 0.0687 XYY= -10.0886 XXY= -55.0919 XXZ= 0.0250 XZZ= -12.9097 YZZ= -70.4974 YYZ= 0.0006 XYZ= 0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.3191 YYYY= -845.8543 ZZZZ= -41.5305 XXXY= -53.3697 XXXZ= 0.0087 YYYX= -53.3751 YYYZ= 0.0952 ZZZX= -0.0140 ZZZY= 0.2085 XXYY= -187.9985 XXZZ= -65.7402 YYZZ= -185.8988 XXYZ= 0.0585 YYXZ= 0.0147 ZZXY= -22.7667 N-N= 2.030307482098D+02 E-N=-9.403384676528D+02 KE= 2.288319198092D+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 -0.005987550 -0.010495978 -0.000017430 2 6 0.005949313 -0.010651505 0.000132612 3 6 0.012036336 0.000367554 -0.000055607 4 6 0.006325916 0.010238747 0.000036352 5 6 -0.006217181 0.010511357 0.000011731 6 6 -0.012078734 0.000100509 -0.000058621 7 1 0.005059155 0.008778064 0.000001184 8 1 -0.005047059 0.008809055 -0.000049410 9 1 -0.010177353 -0.000002626 -0.000007312 10 1 -0.005111066 -0.008802088 -0.000017297 11 1 0.005122061 -0.008844644 0.000016447 12 1 0.010126161 -0.000008446 0.000007351 ------------------------------------------------------------------- Cartesian Forces: Max 0.012078734 RMS 0.006454331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010220731 RMS 0.003449784 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=-1.87724280D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00872123 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00193 0.00000 0.00415 0.00415 2.64062 R2 2.63584 0.00201 0.00000 0.00431 0.00431 2.64015 R3 2.07796 -0.01013 0.00000 -0.02988 -0.02988 2.04809 R4 2.63562 0.00209 0.00000 0.00448 0.00448 2.64010 R5 2.07805 -0.01015 0.00000 -0.02994 -0.02994 2.04811 R6 2.63697 0.00168 0.00000 0.00359 0.00359 2.64057 R7 2.07809 -0.01018 0.00000 -0.03002 -0.03002 2.04808 R8 2.63584 0.00205 0.00000 0.00437 0.00437 2.64021 R9 2.07809 -0.01018 0.00000 -0.03002 -0.03002 2.04807 R10 2.63643 0.00190 0.00000 0.00408 0.00408 2.64051 R11 2.07825 -0.01022 0.00000 -0.03015 -0.03015 2.04809 R12 2.07795 -0.01013 0.00000 -0.02986 -0.02986 2.04809 A1 2.09437 -0.00001 0.00000 0.00000 0.00000 2.09437 A2 2.09435 0.00001 0.00000 0.00005 0.00005 2.09439 A3 2.09447 0.00000 0.00000 -0.00004 -0.00004 2.09443 A4 2.09455 -0.00003 0.00000 -0.00011 -0.00012 2.09443 A5 2.09406 0.00005 0.00000 0.00025 0.00025 2.09431 A6 2.09458 -0.00002 0.00000 -0.00014 -0.00014 2.09444 A7 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439 A8 2.09462 -0.00002 0.00000 -0.00006 -0.00006 2.09456 A9 2.09427 -0.00001 0.00000 -0.00004 -0.00004 2.09424 A10 2.09429 0.00003 0.00000 0.00007 0.00007 2.09436 A11 2.09407 0.00001 0.00000 0.00010 0.00010 2.09417 A12 2.09483 -0.00004 0.00000 -0.00017 -0.00017 2.09466 A13 2.09448 0.00000 0.00000 -0.00004 -0.00004 2.09444 A14 2.09459 -0.00001 0.00000 -0.00005 -0.00005 2.09454 A15 2.09411 0.00001 0.00000 0.00009 0.00009 2.09420 A16 2.09440 -0.00001 0.00000 -0.00001 -0.00001 2.09439 A17 2.09453 0.00000 0.00000 -0.00004 -0.00004 2.09450 A18 2.09426 0.00001 0.00000 0.00005 0.00005 2.09430 D1 0.00056 -0.00002 0.00000 -0.00073 -0.00073 -0.00016 D2 3.14078 0.00002 0.00000 0.00087 0.00087 -3.14154 D3 -3.14112 -0.00002 0.00000 -0.00068 -0.00068 3.14139 D4 -0.00091 0.00002 0.00000 0.00092 0.00092 0.00001 D5 0.00026 -0.00001 0.00000 -0.00035 -0.00035 -0.00009 D6 3.14140 0.00001 0.00000 0.00027 0.00027 -3.14151 D7 -3.14124 -0.00001 0.00000 -0.00040 -0.00040 3.14154 D8 -0.00010 0.00001 0.00000 0.00022 0.00022 0.00013 D9 -0.00099 0.00003 0.00000 0.00129 0.00129 0.00030 D10 3.14093 0.00002 0.00000 0.00083 0.00083 -3.14143 D11 -3.14120 -0.00001 0.00000 -0.00030 -0.00030 -3.14151 D12 0.00072 -0.00002 0.00000 -0.00077 -0.00077 -0.00005 D13 0.00060 -0.00002 0.00000 -0.00077 -0.00077 -0.00017 D14 -3.14153 0.00000 0.00000 -0.00020 -0.00020 3.14145 D15 -3.14132 -0.00001 0.00000 -0.00031 -0.00031 3.14155 D16 -0.00026 0.00001 0.00000 0.00026 0.00026 -0.00001 D17 0.00023 -0.00001 0.00000 -0.00031 -0.00031 -0.00008 D18 -3.14158 0.00000 0.00000 0.00012 0.00012 -3.14146 D19 -3.14083 -0.00002 0.00000 -0.00088 -0.00088 3.14148 D20 0.00054 -0.00001 0.00000 -0.00044 -0.00044 0.00010 D21 -0.00066 0.00002 0.00000 0.00087 0.00087 0.00022 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 -0.00019 -0.00019 -0.00017 Item Value Threshold Converged? Maximum Force 0.010221 0.000450 NO RMS Force 0.003450 0.000300 NO Maximum Displacement 0.025963 0.001800 NO RMS Displacement 0.008721 0.001200 NO Predicted change in Energy=-9.437889D-04 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 2.794389 2.420054 1.397139 0.000000 6 C 1.397109 2.420058 2.794460 2.420082 1.397296 7 H 1.083801 2.154456 3.402085 3.878263 3.402083 8 H 2.154415 1.083811 2.154248 3.402110 3.878200 9 H 3.402187 2.154305 1.083796 2.154331 3.402015 10 H 3.878256 3.401950 2.154288 1.083794 2.154416 11 H 3.401971 3.878193 3.402170 2.154354 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 3.878256 4.297342 2.481083 0.000000 10 H 3.402215 4.962057 4.297134 2.480762 0.000000 11 H 2.154290 4.297139 4.962005 4.297265 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): 5.6855851 5.6852012 2.8426966 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2029702586 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=3461140. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -230.975769547 A.U. after 11 cycles Convg = 0.3480D-08 -V/T = 2.0090 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 0.000136254 0.000096598 0.000000898 2 6 -0.000139671 0.000053220 -0.000024699 3 6 -0.000157018 0.000114526 0.000021418 4 6 0.000023267 -0.000198356 -0.000003964 5 6 -0.000017299 -0.000143721 -0.000017822 6 6 0.000151933 0.000071141 0.000018440 7 1 -0.000109201 -0.000181086 0.000003354 8 1 0.000112307 -0.000173806 0.000001691 9 1 0.000215754 -0.000013837 0.000001127 10 1 0.000094257 0.000194840 -0.000001228 11 1 -0.000100238 0.000186152 0.000005534 12 1 -0.000210345 -0.000005671 -0.000004748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215754 RMS 0.000111668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000215861 RMS 0.000076383 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= -9.35D-04 DEPred=-9.44D-04 R= 9.91D-01 SS= 1.41D+00 RLast= 7.42D-02 DXNew= 5.0454D-01 2.2260D-01 Trust test= 9.91D-01 RLast= 7.42D-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 0.34636 0.42118 Eigenvalues --- 0.42134 0.46355 0.46442 0.46462 0.46468 RFO step: Lambda=-2.02691947D-07 EMin= 2.15190244D-02 Quartic linear search produced a step of -0.01815. Iteration 1 RMS(Cart)= 0.00026680 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64062 0.00003 -0.00008 0.00013 0.00006 2.64068 R2 2.64015 0.00011 -0.00008 0.00031 0.00023 2.64039 R3 2.04809 0.00021 0.00054 0.00004 0.00058 2.04867 R4 2.64010 0.00012 -0.00008 0.00034 0.00026 2.64036 R5 2.04811 0.00021 0.00054 0.00003 0.00057 2.04868 R6 2.64057 0.00001 -0.00007 0.00009 0.00003 2.64059 R7 2.04808 0.00022 0.00054 0.00005 0.00060 2.04867 R8 2.64021 0.00012 -0.00008 0.00034 0.00026 2.64047 R9 2.04807 0.00022 0.00054 0.00005 0.00060 2.04867 R10 2.64051 0.00003 -0.00007 0.00014 0.00006 2.64057 R11 2.04809 0.00021 0.00055 0.00004 0.00058 2.04868 R12 2.04809 0.00021 0.00054 0.00004 0.00058 2.04867 A1 2.09437 0.00000 0.00000 0.00002 0.00002 2.09438 A2 2.09439 0.00000 0.00000 0.00002 0.00002 2.09441 A3 2.09443 -0.00001 0.00000 -0.00004 -0.00003 2.09439 A4 2.09443 -0.00001 0.00000 -0.00004 -0.00004 2.09439 A5 2.09431 0.00002 0.00000 0.00009 0.00009 2.09440 A6 2.09444 -0.00001 0.00000 -0.00005 -0.00004 2.09440 A7 2.09439 0.00000 0.00000 0.00002 0.00002 2.09441 A8 2.09456 -0.00002 0.00000 -0.00010 -0.00010 2.09446 A9 2.09424 0.00001 0.00000 0.00008 0.00008 2.09431 A10 2.09436 0.00001 0.00000 0.00003 0.00003 2.09438 A11 2.09417 0.00001 0.00000 0.00009 0.00009 2.09426 A12 2.09466 -0.00002 0.00000 -0.00012 -0.00011 2.09454 A13 2.09444 -0.00001 0.00000 -0.00005 -0.00005 2.09439 A14 2.09454 0.00000 0.00000 -0.00002 -0.00001 2.09453 A15 2.09420 0.00001 0.00000 0.00007 0.00006 2.09427 A16 2.09439 0.00001 0.00000 0.00003 0.00003 2.09441 A17 2.09450 -0.00001 0.00000 -0.00005 -0.00005 2.09445 A18 2.09430 0.00000 0.00000 0.00002 0.00002 2.09433 D1 -0.00016 0.00001 0.00001 0.00021 0.00023 0.00006 D2 -3.14154 0.00000 -0.00002 -0.00005 -0.00007 3.14157 D3 3.14139 0.00001 0.00001 0.00025 0.00026 -3.14154 D4 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 D5 -0.00009 0.00000 0.00001 0.00011 0.00012 0.00003 D6 -3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14158 D7 3.14154 0.00000 0.00001 0.00008 0.00008 -3.14156 D8 0.00013 0.00000 0.00000 -0.00013 -0.00014 -0.00001 D9 0.00030 -0.00001 -0.00002 -0.00038 -0.00041 -0.00011 D10 -3.14143 0.00000 -0.00002 -0.00017 -0.00019 3.14156 D11 -3.14151 0.00000 0.00001 -0.00012 -0.00011 3.14157 D12 -0.00005 0.00000 0.00001 0.00009 0.00010 0.00005 D13 -0.00017 0.00001 0.00001 0.00023 0.00024 0.00007 D14 3.14145 0.00000 0.00000 0.00019 0.00019 -3.14154 D15 3.14155 0.00000 0.00001 0.00002 0.00002 3.14158 D16 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D17 -0.00008 0.00000 0.00001 0.00010 0.00011 0.00002 D18 -3.14146 0.00000 0.00000 -0.00016 -0.00016 3.14156 D19 3.14148 0.00000 0.00002 0.00014 0.00015 -3.14155 D20 0.00010 0.00000 0.00001 -0.00012 -0.00011 -0.00001 D21 0.00022 -0.00001 -0.00002 -0.00027 -0.00029 -0.00007 D22 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14157 D23 -3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D24 -0.00017 0.00000 0.00000 0.00020 0.00020 0.00003 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-4.465157D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3971 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0838 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3971 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0838 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0838 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3971 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0838 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0838 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0838 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9983 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9999 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0017 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.002 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9952 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0027 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9997 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0093 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9909 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9979 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9871 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.015 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0025 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0084 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9891 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9995 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0058 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9947 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0094 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0028 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0118 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0054 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0048 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.003 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0072 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0171 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0093 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0049 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.003 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.01 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0081 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9978 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0003 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0048 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0075 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0067 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0056 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0125 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0023 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0002 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.01 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 2.794389 2.420054 1.397139 0.000000 6 C 1.397109 2.420058 2.794460 2.420082 1.397296 7 H 1.083801 2.154456 3.402085 3.878263 3.402083 8 H 2.154415 1.083811 2.154248 3.402110 3.878200 9 H 3.402187 2.154305 1.083796 2.154331 3.402015 10 H 3.878256 3.401950 2.154288 1.083794 2.154416 11 H 3.401971 3.878193 3.402170 2.154354 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 3.878256 4.297342 2.481083 0.000000 10 H 3.402215 4.962057 4.297134 2.480762 0.000000 11 H 2.154290 4.297139 4.962005 4.297265 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): 5.6855851 5.6852012 2.8426966 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.12827 -10.12762 -10.12762 -10.12649 -10.12648 Alpha occ. eigenvalues -- -10.12543 -0.85555 -0.74625 -0.74623 -0.60485 Alpha occ. eigenvalues -- -0.60483 -0.52845 -0.46072 -0.45273 -0.42619 Alpha occ. eigenvalues -- -0.42617 -0.36623 -0.34619 -0.34616 -0.25108 Alpha occ. eigenvalues -- -0.25106 Alpha virt. eigenvalues -- 0.00528 0.00529 0.10664 0.16444 0.16444 Alpha virt. eigenvalues -- 0.16558 0.20665 0.20668 0.21275 0.32465 Alpha virt. eigenvalues -- 0.32466 0.33725 0.33727 0.57703 0.57771 Alpha virt. eigenvalues -- 0.66718 0.68932 0.69597 0.73898 0.73900 Alpha virt. eigenvalues -- 0.78734 0.78736 0.80480 0.80483 0.83247 Alpha virt. eigenvalues -- 0.83247 0.88421 0.90640 0.97158 1.01041 Alpha virt. eigenvalues -- 1.01044 1.10917 1.11548 1.11550 1.30075 Alpha virt. eigenvalues -- 1.30084 1.32898 1.45215 1.46569 1.46578 Alpha virt. eigenvalues -- 1.54658 1.54661 1.89023 1.89026 2.47453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139465 0.457916 -0.081482 -0.023122 -0.081494 0.457972 2 C 0.457916 5.139450 0.457984 -0.081492 -0.023122 -0.081491 3 C -0.081482 0.457984 5.139500 0.457891 -0.081492 -0.023118 4 C -0.023122 -0.081492 0.457891 5.139467 0.457996 -0.081481 5 C -0.081494 -0.023122 -0.081492 0.457996 5.139450 0.457905 6 C 0.457972 -0.081491 -0.023118 -0.081481 0.457905 5.139497 7 H 0.390082 -0.040404 0.003835 -0.000168 0.003836 -0.040422 8 H -0.040410 0.390079 -0.040422 0.003836 -0.000168 0.003835 9 H 0.003835 -0.040412 0.390085 -0.040417 0.003836 -0.000168 10 H -0.000168 0.003836 -0.040424 0.390084 -0.040401 0.003834 11 H 0.003836 -0.000168 0.003835 -0.040410 0.390080 -0.040423 12 H -0.040414 0.003835 -0.000168 0.003835 -0.040414 0.390085 7 8 9 10 11 12 1 C 0.390082 -0.040410 0.003835 -0.000168 0.003836 -0.040414 2 C -0.040404 0.390079 -0.040412 0.003836 -0.000168 0.003835 3 C 0.003835 -0.040422 0.390085 -0.040424 0.003835 -0.000168 4 C -0.000168 0.003836 -0.040417 0.390084 -0.040410 0.003835 5 C 0.003836 -0.000168 0.003836 -0.040401 0.390080 -0.040414 6 C -0.040422 0.003835 -0.000168 0.003834 -0.040423 0.390085 7 H 0.504765 -0.003719 -0.000051 0.000002 -0.000051 -0.003721 8 H -0.003719 0.504778 -0.003722 -0.000051 0.000002 -0.000051 9 H -0.000051 -0.003722 0.504758 -0.003721 -0.000051 0.000002 10 H 0.000002 -0.000051 -0.003721 0.504763 -0.003720 -0.000051 11 H -0.000051 0.000002 -0.000051 -0.003720 0.504778 -0.003721 12 H -0.003721 -0.000051 0.000002 -0.000051 -0.003721 0.504758 Mulliken atomic charges: 1 1 C -0.186018 2 C -0.186013 3 C -0.186024 4 C -0.186019 5 C -0.186012 6 C -0.186026 7 H 0.186016 8 H 0.186013 9 H 0.186026 10 H 0.186017 11 H 0.186013 12 H 0.186026 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C 0.000000 3 C 0.000002 4 C -0.000002 5 C 0.000001 6 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 941.0216 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= -31.1868 YY= -31.1885 ZZ= -39.8959 XY= 0.0005 XZ= 0.0027 YZ= -0.0058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9036 YY= 2.9019 ZZ= -5.8055 XY= 0.0005 XZ= 0.0027 YZ= -0.0058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.2142 YYY= -165.0124 ZZZ= 0.0575 XYY= -10.0701 XXY= -54.9970 XXZ= 0.0159 XZZ= -12.8839 YZZ= -70.3593 YYZ= -0.0050 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -281.6398 YYYY= -844.1555 ZZZZ= -41.4455 XXXY= -53.2812 XXXZ= -0.0119 YYYX= -53.2835 YYYZ= 0.0768 ZZZX= -0.0270 ZZZY= 0.1926 XXYY= -187.6090 XXZZ= -65.3831 YYZZ= -185.3030 XXYZ= 0.0440 YYXZ= -0.0015 ZZXY= -22.7222 N-N= 2.032029702586D+02 E-N=-9.407618059047D+02 KE= 2.289257605114D+02 1|1|UNPC-CHWS-LAP73|FOpt|RB3LYP|3-21G|C6H6|AVC110|05-Feb-2013|0||# opt b3lyp/3-21g nosymm geom=connectivity||benzene_321g_avc||0,1|C,-0.3758 048,0.5536091056,0.0000664957|C,1.0215513507,0.5535741922,0.0006078548 |C,1.7201662332,1.7634403709,-0.0001153941|C,1.0215707942,2.9736003911 ,-0.0010181371|C,-0.3755683703,2.9736280649,-0.0014090431|C,-1.0742933 095,1.7635788798,-0.0009986342|H,-0.9177278079,-0.3849770002,0.0004338 644|H,1.5633548191,-0.3850923639,0.0013878297|H,2.803962034,1.76355080 23,0.0001521349|H,1.5637326014,3.9120406975,-0.0014457605|H,-0.9175900 299,3.9121612494,-0.0022324581|H,-2.1580967551,1.7637472102,-0.0013397 524||Version=EM64W-G09RevC.01|HF=-230.9757695|RMSD=3.480e-009|RMSF=1.1 17e-004|Dipole=0.0000044,0.0000035,-0.0000458|Quadrupole=2.1587453,2.1 575063,-4.3162516,0.0003656,0.0020033,-0.0042911|PG=C01 [X(C6H6)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 19:43:00 2013.