Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65971/Gau-6292.inp -scrdir=/home/scan-user-1/run/65971/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6293. 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: EM64L-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2947649.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Benzene Freq+Opt ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.80128 -0.83333 0. C 0.59388 -0.83333 0. C 1.29142 0.37442 0. C 0.59376 1.58293 -0.0012 C -0.80106 1.58285 -0.00168 C -1.49866 0.37464 -0.00068 H -1.35104 -1.78565 0.00045 H 1.14339 -1.78585 0.00132 H 2.3911 0.3745 0.00063 H 1.14396 2.53507 -0.00126 H -1.35119 2.53513 -0.00263 H -2.59827 0.37483 -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 -0.801282 -0.833333 0.000000 2 6 0 0.593878 -0.833333 0.000000 3 6 0 1.291416 0.374418 0.000000 4 6 0 0.593762 1.582927 -0.001199 5 6 0 -0.801063 1.582849 -0.001678 6 6 0 -1.498664 0.374643 -0.000682 7 1 0 -1.351041 -1.785650 0.000450 8 1 0 1.143386 -1.785846 0.001315 9 1 0 2.391096 0.374498 0.000634 10 1 0 1.143962 2.535070 -0.001258 11 1 0 -1.351185 2.535130 -0.002631 12 1 0 -2.598268 0.374826 -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 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176717 -1.383752 0.000005 2 6 0 1.110106 -0.844719 -0.000364 3 6 0 1.286853 0.538749 0.000194 4 6 0 0.176454 1.383870 -0.000075 5 6 0 -1.110031 0.844894 -0.000185 6 6 0 -1.286660 -0.539018 0.000252 7 1 0 -0.315850 -2.474525 0.000015 8 1 0 1.984957 -1.510960 0.000218 9 1 0 2.301110 0.963694 0.000537 10 1 0 0.316060 2.474652 0.000306 11 1 0 -1.985358 1.510684 -0.000405 12 1 0 -2.300948 -0.963691 0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=27633778. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.257529420 A.U. after 10 cycles Convg = 0.6843D-08 -V/T = 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18956 -10.18929 -10.18929 -10.18874 -10.18873 Alpha occ. eigenvalues -- -10.18847 -0.84760 -0.73971 -0.73968 -0.59596 Alpha occ. eigenvalues -- -0.59592 -0.51587 -0.45422 -0.43943 -0.41518 Alpha occ. eigenvalues -- -0.41516 -0.36088 -0.33865 -0.33858 -0.24752 Alpha occ. eigenvalues -- -0.24749 Alpha virt. eigenvalues -- 0.00263 0.00268 0.08634 0.14124 0.14126 Alpha virt. eigenvalues -- 0.16237 0.17955 0.17957 0.18678 0.29985 Alpha virt. eigenvalues -- 0.29990 0.31903 0.31911 0.46638 0.52632 Alpha virt. eigenvalues -- 0.54779 0.55100 0.56220 0.59294 0.60075 Alpha virt. eigenvalues -- 0.60077 0.60078 0.60087 0.62381 0.62384 Alpha virt. eigenvalues -- 0.66652 0.66653 0.74180 0.81174 0.81175 Alpha virt. eigenvalues -- 0.82131 0.83689 0.83693 0.91674 0.93739 Alpha virt. eigenvalues -- 0.93747 0.95809 1.08052 1.08056 1.12986 Alpha virt. eigenvalues -- 1.12991 1.20096 1.26111 1.30052 1.40786 Alpha virt. eigenvalues -- 1.40786 1.42579 1.42584 1.42911 1.42917 Alpha virt. eigenvalues -- 1.74099 1.76077 1.80538 1.87578 1.90670 Alpha virt. eigenvalues -- 1.90674 1.97189 1.97195 1.97920 1.97926 Alpha virt. eigenvalues -- 2.02762 2.07656 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 2.80092 2.80098 3.03107 3.03117 Alpha virt. eigenvalues -- 3.18483 3.20473 3.21851 3.21860 3.37152 Alpha virt. eigenvalues -- 3.48283 3.48286 3.93324 4.13212 4.16286 Alpha virt. eigenvalues -- 4.16291 4.43750 4.43752 4.82376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804135 0.549906 -0.036556 -0.040333 -0.036557 0.550222 2 C 0.549906 4.804062 0.550256 -0.036548 -0.040330 -0.036550 3 C -0.036556 0.550256 4.804236 0.549784 -0.036547 -0.040326 4 C -0.040333 -0.036548 0.549784 4.804309 0.550211 -0.036550 5 C -0.036557 -0.040330 -0.036547 0.550211 4.804142 0.549899 6 C 0.550222 -0.036550 -0.040326 -0.036550 0.549899 4.804117 7 H 0.366791 -0.041294 0.004699 0.000582 0.004699 -0.041299 8 H -0.041301 0.366785 -0.041303 0.004698 0.000583 0.004699 9 H 0.004697 -0.041286 0.366785 -0.041286 0.004694 0.000582 10 H 0.000583 0.004696 -0.041288 0.366780 -0.041278 0.004695 11 H 0.004698 0.000582 0.004694 -0.041292 0.366776 -0.041292 12 H -0.041296 0.004699 0.000582 0.004698 -0.041298 0.366792 7 8 9 10 11 12 1 C 0.366791 -0.041301 0.004697 0.000583 0.004698 -0.041296 2 C -0.041294 0.366785 -0.041286 0.004696 0.000582 0.004699 3 C 0.004699 -0.041303 0.366785 -0.041288 0.004694 0.000582 4 C 0.000582 0.004698 -0.041286 0.366780 -0.041292 0.004698 5 C 0.004699 0.000583 0.004694 -0.041278 0.366776 -0.041298 6 C -0.041299 0.004699 0.000582 0.004695 -0.041292 0.366792 7 H 0.633831 -0.006332 -0.000180 0.000015 -0.000180 -0.006332 8 H -0.006332 0.633863 -0.006334 -0.000180 0.000015 -0.000180 9 H -0.000180 -0.006334 0.633800 -0.006321 -0.000180 0.000015 10 H 0.000015 -0.000180 -0.006321 0.633792 -0.006327 -0.000180 11 H -0.000180 0.000015 -0.000180 -0.006327 0.633842 -0.006332 12 H -0.006332 -0.000180 0.000015 -0.000180 -0.006332 0.633831 Mulliken atomic charges: 1 1 C -0.084989 2 C -0.084977 3 C -0.085014 4 C -0.085052 5 C -0.084993 6 C -0.084989 7 H 0.085001 8 H 0.084988 9 H 0.085013 10 H 0.085014 11 H 0.084997 12 H 0.085001 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000012 2 C 0.000011 3 C -0.000001 4 C -0.000038 5 C 0.000004 6 C 0.000013 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 459.1156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5323 YY= -31.5326 ZZ= -38.6019 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3566 YY= 2.3563 ZZ= -4.7130 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= -0.0029 ZZZ= 0.0008 XYY= 0.0042 XXY= 0.0018 XXZ= 0.0032 XZZ= -0.0002 YZZ= -0.0011 YYZ= 0.0024 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.8262 YYYY= -271.8133 ZZZZ= -39.9819 XXXY= 0.0041 XXXZ= 0.0078 YYYX= 0.0063 YYYZ= 0.0024 ZZZX= 0.0014 ZZZY= 0.0000 XXYY= -90.6083 XXZZ= -60.7751 YYZZ= -60.7730 XXYZ= -0.0027 YYXZ= 0.0040 ZZXY= 0.0002 N-N= 2.030307482098D+02 E-N=-9.433547626606D+02 KE= 2.298533249855D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004766788 -0.008465426 -0.000014773 2 6 0.004733002 -0.008618757 0.000121131 3 6 0.009679872 0.000386318 -0.000048270 4 6 0.005121029 0.008193019 0.000032795 5 6 -0.005014533 0.008471161 0.000011915 6 6 -0.009723513 0.000106749 -0.000055607 7 1 0.004336037 0.007506518 0.000001333 8 1 -0.004325352 0.007536991 -0.000045550 9 1 -0.008715021 -0.000004669 -0.000007809 10 1 -0.004388129 -0.007530346 -0.000016832 11 1 0.004399577 -0.007573341 0.000015660 12 1 0.008663817 -0.000008219 0.000006007 ------------------------------------------------------------------- Cartesian Forces: Max 0.009723513 RMS 0.005333617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008758510 RMS 0.002921684 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=-1.35643351D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00786528 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00099 0.00000 0.00214 0.00214 2.63861 R2 2.63584 0.00112 0.00000 0.00242 0.00242 2.63827 R3 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R4 2.63562 0.00121 0.00000 0.00260 0.00260 2.63822 R5 2.07805 -0.00869 0.00000 -0.02567 -0.02567 2.05238 R6 2.63697 0.00078 0.00000 0.00167 0.00167 2.63865 R7 2.07809 -0.00872 0.00000 -0.02574 -0.02574 2.05235 R8 2.63584 0.00112 0.00000 0.00238 0.00238 2.63822 R9 2.07809 -0.00872 0.00000 -0.02575 -0.02575 2.05235 R10 2.63643 0.00101 0.00000 0.00217 0.00217 2.63860 R11 2.07825 -0.00876 0.00000 -0.02588 -0.02588 2.05237 R12 2.07795 -0.00866 0.00000 -0.02559 -0.02559 2.05236 A1 2.09437 -0.00001 0.00000 0.00000 0.00000 2.09436 A2 2.09435 0.00000 0.00000 -0.00001 -0.00001 2.09434 A3 2.09447 0.00001 0.00000 0.00001 0.00001 2.09448 A4 2.09455 -0.00003 0.00000 -0.00011 -0.00011 2.09443 A5 2.09406 0.00003 0.00000 0.00018 0.00018 2.09424 A6 2.09458 0.00000 0.00000 -0.00006 -0.00006 2.09451 A7 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439 A8 2.09462 -0.00002 0.00000 -0.00008 -0.00008 2.09454 A9 2.09427 -0.00001 0.00000 -0.00002 -0.00002 2.09426 A10 2.09429 0.00003 0.00000 0.00007 0.00007 2.09436 A11 2.09407 0.00002 0.00000 0.00016 0.00016 2.09423 A12 2.09483 -0.00005 0.00000 -0.00024 -0.00024 2.09459 A13 2.09448 0.00000 0.00000 -0.00004 -0.00004 2.09444 A14 2.09459 -0.00002 0.00000 -0.00012 -0.00012 2.09447 A15 2.09411 0.00003 0.00000 0.00016 0.00016 2.09428 A16 2.09440 -0.00001 0.00000 -0.00001 -0.00001 2.09439 A17 2.09453 0.00000 0.00000 -0.00003 -0.00003 2.09450 A18 2.09426 0.00001 0.00000 0.00004 0.00004 2.09430 D1 0.00056 -0.00002 0.00000 -0.00067 -0.00067 -0.00010 D2 3.14078 0.00002 0.00000 0.00086 0.00086 -3.14155 D3 -3.14112 -0.00001 0.00000 -0.00065 -0.00065 3.14142 D4 -0.00091 0.00002 0.00000 0.00087 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 0.00001 0.00000 0.00022 0.00022 0.00012 D9 -0.00099 0.00003 0.00000 0.00120 0.00120 0.00021 D10 3.14093 0.00002 0.00000 0.00082 0.00082 -3.14144 D11 -3.14120 -0.00001 0.00000 -0.00033 -0.00033 -3.14153 D12 0.00072 -0.00002 0.00000 -0.00071 -0.00071 0.00001 D13 0.00060 -0.00002 0.00000 -0.00070 -0.00070 -0.00011 D14 -3.14153 0.00000 0.00000 -0.00016 -0.00016 3.14149 D15 -3.14132 -0.00001 0.00000 -0.00032 -0.00032 3.14154 D16 -0.00026 0.00000 0.00000 0.00022 0.00022 -0.00005 D17 0.00023 -0.00001 0.00000 -0.00032 -0.00032 -0.00009 D18 -3.14158 0.00000 0.00000 0.00009 0.00009 -3.14149 D19 -3.14083 -0.00002 0.00000 -0.00086 -0.00086 3.14150 D20 0.00054 -0.00001 0.00000 -0.00045 -0.00045 0.00009 D21 -0.00066 0.00002 0.00000 0.00085 0.00085 0.00019 D22 3.14138 0.00001 0.00000 0.00025 0.00025 -3.14155 D23 3.14116 0.00001 0.00000 0.00044 0.00044 -3.14159 D24 0.00001 0.00000 0.00000 -0.00016 -0.00016 -0.00014 Item Value Threshold Converged? Maximum Force 0.008759 0.000015 NO RMS Force 0.002922 0.000010 NO Maximum Displacement 0.023640 0.000060 NO RMS Displacement 0.007865 0.000040 NO Predicted change in Energy=-6.809315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801874 -0.834415 0.000075 2 6 0 0.594416 -0.834444 0.000585 3 6 0 1.292529 0.374563 -0.000089 4 6 0 0.594437 1.583840 -0.001025 5 6 0 -0.801649 1.583867 -0.001418 6 6 0 -1.499866 0.374690 -0.000984 7 1 0 -1.344873 -1.774992 0.000435 8 1 0 1.137286 -1.775106 0.001373 9 1 0 2.378586 0.374658 0.000166 10 1 0 1.137670 2.524274 -0.001452 11 1 0 -1.344736 2.524397 -0.002241 12 1 0 -2.585931 0.374862 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.418295 1.396087 0.000000 4 C 2.792426 2.418285 1.396311 0.000000 5 C 2.418283 2.792352 2.418263 1.396086 0.000000 6 C 1.396112 2.418269 2.792395 2.418294 1.396287 7 H 1.086063 2.155335 3.402421 3.878489 3.402503 8 H 2.155283 1.086073 2.155268 3.402530 3.878425 9 H 3.402526 2.155270 1.086057 2.155298 3.402364 10 H 3.878482 3.402369 2.155282 1.086056 2.155301 11 H 3.402399 3.878419 3.402492 2.155235 1.086066 12 H 2.155275 3.402503 3.878460 3.402406 2.155309 6 7 8 9 10 6 C 0.000000 7 H 2.155263 0.000000 8 H 3.402382 2.482159 0.000000 9 H 3.878452 4.299435 2.482400 0.000000 10 H 3.402544 4.964545 4.299381 2.482081 0.000000 11 H 2.155297 4.299389 4.964491 4.299361 2.482405 12 H 1.086065 2.482357 4.299385 4.964517 4.299439 11 12 11 H 0.000000 12 H 2.482150 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335761 -0.406393 0.000004 2 6 0 -0.315819 -1.359989 0.000067 3 6 0 1.019811 -0.953598 -0.000055 4 6 0 1.335726 0.406505 0.000008 5 6 0 0.315932 1.359960 0.000061 6 6 0 -1.019890 0.953517 -0.000057 7 1 0 -2.374762 -0.722633 -0.000065 8 1 0 -0.561673 -2.417869 0.000078 9 1 0 1.813219 -1.695235 -0.000148 10 1 0 2.374801 0.722481 0.000009 11 1 0 0.561538 2.417891 0.000015 12 1 0 -1.813121 1.695353 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908695 5.6907068 2.8453941 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2654358145 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Petite list 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=27633778. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258204122 A.U. after 12 cycles Convg = 0.8771D-09 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095717 0.000021601 -0.000002515 2 6 -0.000100312 -0.000021370 -0.000014046 3 6 -0.000058808 0.000103514 0.000010696 4 6 0.000064811 -0.000117788 -0.000000281 5 6 -0.000059555 -0.000070774 -0.000014946 6 6 0.000055191 0.000077280 0.000014711 7 1 -0.000099727 -0.000166336 0.000003631 8 1 0.000104349 -0.000157925 0.000000380 9 1 0.000197809 -0.000012399 0.000002712 10 1 0.000084720 0.000179906 -0.000001338 11 1 -0.000091436 0.000170456 0.000004228 12 1 -0.000192759 -0.000006165 -0.000003233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197809 RMS 0.000090930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000198160 RMS 0.000081972 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= -6.75D-04 DEPred=-6.81D-04 R= 9.91D-01 SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.0454D-01 1.8981D-01 Trust test= 9.91D-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 0.34631 0.42113 Eigenvalues --- 0.42129 0.46348 0.46443 0.46463 0.46468 RFO step: Lambda=-3.82646819D-07 EMin= 2.15190311D-02 Quartic linear search produced a step of -0.01935. Iteration 1 RMS(Cart)= 0.00030472 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63861 0.00010 -0.00004 0.00025 0.00021 2.63881 R2 2.63827 0.00018 -0.00005 0.00043 0.00039 2.63866 R3 2.05236 0.00019 0.00050 0.00004 0.00053 2.05289 R4 2.63822 0.00019 -0.00005 0.00046 0.00041 2.63863 R5 2.05238 0.00019 0.00050 0.00002 0.00052 2.05290 R6 2.63865 0.00009 -0.00003 0.00022 0.00019 2.63884 R7 2.05235 0.00020 0.00050 0.00004 0.00054 2.05289 R8 2.63822 0.00020 -0.00005 0.00046 0.00042 2.63863 R9 2.05235 0.00020 0.00050 0.00005 0.00054 2.05289 R10 2.63860 0.00010 -0.00004 0.00025 0.00021 2.63881 R11 2.05237 0.00019 0.00050 0.00003 0.00053 2.05290 R12 2.05236 0.00019 0.00050 0.00003 0.00053 2.05289 A1 2.09436 0.00001 0.00000 0.00003 0.00003 2.09440 A2 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A3 2.09448 -0.00001 0.00000 -0.00003 -0.00003 2.09445 A4 2.09443 -0.00001 0.00000 -0.00003 -0.00003 2.09440 A5 2.09424 0.00002 0.00000 0.00009 0.00009 2.09433 A6 2.09451 -0.00001 0.00000 -0.00006 -0.00006 2.09446 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A8 2.09454 -0.00001 0.00000 -0.00008 -0.00008 2.09446 A9 2.09426 0.00001 0.00000 0.00008 0.00008 2.09433 A10 2.09436 0.00001 0.00000 0.00004 0.00003 2.09440 A11 2.09423 0.00001 0.00000 0.00009 0.00009 2.09432 A12 2.09459 -0.00002 0.00000 -0.00013 -0.00012 2.09447 A13 2.09444 -0.00001 0.00000 -0.00004 -0.00004 2.09440 A14 2.09447 0.00000 0.00000 -0.00002 -0.00002 2.09445 A15 2.09428 0.00001 0.00000 0.00006 0.00005 2.09433 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A17 2.09450 -0.00001 0.00000 -0.00004 -0.00004 2.09446 A18 2.09430 0.00001 0.00000 0.00004 0.00004 2.09434 D1 -0.00010 0.00000 0.00001 0.00012 0.00013 0.00003 D2 -3.14155 0.00000 -0.00002 -0.00003 -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 -0.00001 D5 -0.00010 0.00000 0.00001 0.00010 0.00011 0.00001 D6 -3.14154 0.00000 0.00000 -0.00004 -0.00005 -3.14159 D7 3.14157 0.00000 0.00001 0.00003 0.00004 -3.14158 D8 0.00012 0.00000 0.00000 -0.00011 -0.00012 0.00000 D9 0.00021 -0.00001 -0.00002 -0.00023 -0.00025 -0.00005 D10 -3.14144 0.00000 -0.00002 -0.00014 -0.00016 3.14158 D11 -3.14153 0.00000 0.00001 -0.00008 -0.00007 3.14158 D12 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D13 -0.00011 0.00000 0.00001 0.00012 0.00014 0.00003 D14 3.14149 0.00000 0.00000 0.00012 0.00012 -3.14158 D15 3.14154 0.00000 0.00001 0.00004 0.00004 3.14158 D16 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D17 -0.00009 0.00000 0.00001 0.00010 0.00010 0.00001 D18 -3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14158 D19 3.14150 0.00000 0.00002 0.00010 0.00012 -3.14157 D20 0.00009 0.00000 0.00001 -0.00011 -0.00010 0.00000 D21 0.00019 -0.00001 -0.00002 -0.00021 -0.00023 -0.00003 D22 -3.14155 0.00000 0.00000 -0.00006 -0.00007 3.14157 D23 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D24 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00001 Item Value Threshold Converged? Maximum Force 0.000198 0.000015 NO RMS Force 0.000082 0.000010 NO Maximum Displacement 0.000849 0.000060 NO RMS Displacement 0.000305 0.000040 NO Predicted change in Energy=-4.741797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801924 -0.834548 0.000058 2 6 0 0.594476 -0.834615 0.000490 3 6 0 1.292691 0.374581 -0.000034 4 6 0 0.594542 1.583941 -0.001048 5 6 0 -0.801763 1.584008 -0.001503 6 6 0 -1.500025 0.374730 -0.000930 7 1 0 -1.345090 -1.775353 0.000488 8 1 0 1.137542 -1.775480 0.001269 9 1 0 2.379035 0.374599 0.000311 10 1 0 1.137828 2.524677 -0.001471 11 1 0 -1.344947 2.524805 -0.002276 12 1 0 -2.586369 0.374849 -0.001265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396400 0.000000 3 C 2.418554 1.396302 0.000000 4 C 2.792706 2.418556 1.396411 0.000000 5 C 2.418556 2.792709 2.418564 1.396305 0.000000 6 C 1.396317 2.418564 2.792716 2.418554 1.396396 7 H 1.086344 2.155667 3.402955 3.879050 3.403015 8 H 2.155663 1.086346 2.155652 3.403023 3.879055 9 H 3.403019 2.155655 1.086345 2.155673 3.402963 10 H 3.879050 3.402951 2.155666 1.086344 2.155661 11 H 3.402960 3.879056 3.403029 2.155654 1.086347 12 H 2.155664 3.403026 3.879061 3.402955 2.155663 6 7 8 9 10 6 C 0.000000 7 H 2.155659 0.000000 8 H 3.402965 2.482632 0.000000 9 H 3.879061 4.300163 2.482769 0.000000 10 H 3.403020 4.965394 4.300157 2.482626 0.000000 11 H 2.155661 4.300159 4.965402 4.300168 2.482776 12 H 1.086344 2.482770 4.300167 4.965405 4.300164 11 12 11 H 0.000000 12 H 2.482628 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048231 -1.395520 0.000000 2 6 0 1.232697 -0.655944 -0.000013 3 6 0 1.184450 0.739524 0.000014 4 6 0 -0.048286 1.395518 -0.000002 5 6 0 -1.232672 0.655992 -0.000012 6 6 0 -1.184421 -0.739570 0.000010 7 1 0 0.085833 -2.481213 0.000001 8 1 0 2.191677 -1.166343 -0.000010 9 1 0 2.105881 1.314944 0.000012 10 1 0 -0.085749 2.481216 0.000004 11 1 0 -2.191716 1.166271 -0.000009 12 1 0 -2.105924 -1.314874 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6893608 5.6893098 2.8446677 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2377477495 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=27633778. SCF Done: E(RB3LYP) = -232.258203600 A.U. after 11 cycles Convg = 0.9705D-09 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037763 -0.000000798 -0.000000634 2 6 -0.000040992 -0.000012531 0.000003619 3 6 -0.000020442 0.000058338 -0.000004092 4 6 0.000037800 -0.000042798 0.000001059 5 6 -0.000033873 -0.000029982 0.000002464 6 6 0.000020390 0.000028078 -0.000001683 7 1 -0.000003427 0.000002225 0.000000057 8 1 0.000003228 0.000003327 -0.000000534 9 1 -0.000000539 -0.000005197 0.000000629 10 1 -0.000005597 0.000002811 -0.000000303 11 1 0.000005479 0.000001301 -0.000000452 12 1 0.000000209 -0.000004775 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058338 RMS 0.000019577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047923 RMS 0.000009815 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 5.22D-07 DEPred=-4.74D-07 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.65D-03 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.02163 0.15834 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.21993 0.22000 0.22004 0.33708 0.33717 Eigenvalues --- 0.33718 0.33722 0.33726 0.34806 0.42113 Eigenvalues --- 0.42130 0.44522 0.46452 0.46467 0.50639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98257 0.01743 Iteration 1 RMS(Cart)= 0.00002442 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 2.63881 -0.00004 0.00000 -0.00007 -0.00007 2.63874 R2 2.63866 0.00000 -0.00001 0.00000 0.00000 2.63865 R3 2.05289 0.00000 -0.00001 0.00002 0.00001 2.05290 R4 2.63863 0.00001 -0.00001 0.00004 0.00003 2.63866 R5 2.05290 0.00000 -0.00001 0.00001 0.00000 2.05290 R6 2.63884 -0.00005 0.00000 -0.00010 -0.00010 2.63874 R7 2.05289 0.00000 -0.00001 0.00002 0.00001 2.05290 R8 2.63863 0.00001 -0.00001 0.00003 0.00002 2.63866 R9 2.05289 0.00000 -0.00001 0.00002 0.00001 2.05290 R10 2.63881 -0.00003 0.00000 -0.00006 -0.00007 2.63874 R11 2.05290 0.00000 -0.00001 0.00001 0.00000 2.05290 R12 2.05289 0.00000 -0.00001 0.00002 0.00001 2.05290 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09434 0.00001 0.00000 0.00003 0.00003 2.09437 A3 2.09445 0.00000 0.00000 -0.00003 -0.00003 2.09442 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09433 0.00000 0.00000 0.00003 0.00002 2.09435 A6 2.09446 0.00000 0.00000 -0.00002 -0.00002 2.09443 A7 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 A8 2.09446 -0.00001 0.00000 -0.00004 -0.00004 2.09442 A9 2.09433 0.00001 0.00000 0.00004 0.00004 2.09437 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A11 2.09432 0.00001 0.00000 0.00004 0.00004 2.09436 A12 2.09447 -0.00001 0.00000 -0.00004 -0.00003 2.09444 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09445 -0.00001 0.00000 -0.00004 -0.00004 2.09442 A15 2.09433 0.00001 0.00000 0.00004 0.00004 2.09437 A16 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 A17 2.09446 0.00000 0.00000 -0.00003 -0.00003 2.09443 A18 2.09434 0.00000 0.00000 0.00002 0.00002 2.09436 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00005 0.00000 0.00000 0.00005 0.00006 0.00001 D10 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D13 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D14 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D15 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D19 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D21 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D22 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.000058 0.000060 YES RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-6.237949D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801906 -0.834542 0.000059 2 6 0 0.594455 -0.834607 0.000507 3 6 0 1.292672 0.374605 -0.000051 4 6 0 0.594551 1.583921 -0.001044 5 6 0 -0.801767 1.583985 -0.001486 6 6 0 -1.500006 0.374736 -0.000939 7 1 0 -1.345104 -1.775333 0.000488 8 1 0 1.137547 -1.775459 0.001283 9 1 0 2.379020 0.374581 0.000294 10 1 0 1.137806 2.524678 -0.001473 11 1 0 -1.344917 2.524805 -0.002262 12 1 0 -2.586354 0.374826 -0.001286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396361 0.000000 3 C 2.418532 1.396317 0.000000 4 C 2.792679 2.418528 1.396359 0.000000 5 C 2.418528 2.792674 2.418528 1.396318 0.000000 6 C 1.396316 2.418528 2.792678 2.418532 1.396360 7 H 1.086348 2.155656 3.402954 3.879027 3.402975 8 H 2.155645 1.086348 2.155654 3.402982 3.879023 9 H 3.402980 2.155646 1.086348 2.155651 3.402950 10 H 3.879027 3.402944 2.155644 1.086348 2.155655 11 H 3.402951 3.879023 3.402975 2.155643 1.086348 12 H 2.155649 3.402980 3.879026 3.402949 2.155647 6 7 8 9 10 6 C 0.000000 7 H 2.155642 0.000000 8 H 3.402944 2.482651 0.000000 9 H 3.879026 4.300143 2.482727 0.000000 10 H 3.402985 4.965374 4.300138 2.482646 0.000000 11 H 2.155656 4.300139 4.965371 4.300136 2.482723 12 H 1.086348 2.482718 4.300136 4.965374 4.300143 11 12 11 H 0.000000 12 H 2.482655 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243489 -0.635215 0.000000 2 6 0 -0.071606 -1.394500 0.000003 3 6 0 1.171858 -0.759284 -0.000003 4 6 0 1.243478 0.635237 0.000000 5 6 0 0.071631 1.394499 0.000002 6 6 0 -1.171872 0.759263 -0.000002 7 1 0 -2.210904 -1.129441 -0.000001 8 1 0 -0.127368 -2.479416 0.000004 9 1 0 2.083580 -1.349973 -0.000004 10 1 0 2.210923 1.129404 0.000000 11 1 0 0.127327 2.479418 0.000002 12 1 0 -2.083558 1.350008 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894666 5.6894447 2.8447278 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2397224195 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=27633778. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 7423595 trying DSYEV. SCF Done: E(RB3LYP) = -232.258204151 A.U. after 10 cycles Convg = 0.5574D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013530 -0.000009555 0.000000070 2 6 -0.000017253 -0.000012665 -0.000000649 3 6 0.000001037 0.000013827 0.000000717 4 6 0.000021206 -0.000010485 -0.000000105 5 6 -0.000017295 -0.000007156 -0.000000534 6 6 -0.000001063 0.000026075 0.000000441 7 1 0.000000169 0.000002343 0.000000047 8 1 0.000001660 0.000004118 0.000000013 9 1 -0.000002138 -0.000001709 -0.000000041 10 1 -0.000004560 0.000000138 -0.000000023 11 1 0.000002639 -0.000001680 0.000000120 12 1 0.000002068 -0.000003251 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026075 RMS 0.000008491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012901 RMS 0.000003816 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.51D-07 DEPred=-6.24D-09 R= 8.84D+01 Trust test= 8.84D+01 RLast= 2.19D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.02207 0.12226 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16749 Eigenvalues --- 0.21958 0.22000 0.22058 0.32704 0.33715 Eigenvalues --- 0.33718 0.33721 0.33726 0.33845 0.36519 Eigenvalues --- 0.42113 0.42130 0.46205 0.46463 0.54839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.43368 -0.42740 -0.00628 Iteration 1 RMS(Cart)= 0.00001659 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 2.63874 -0.00001 -0.00003 -0.00001 -0.00004 2.63870 R2 2.63865 0.00001 0.00000 0.00004 0.00004 2.63869 R3 2.05290 0.00000 0.00001 -0.00001 0.00000 2.05290 R4 2.63866 0.00001 0.00001 0.00002 0.00003 2.63869 R5 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R6 2.63874 -0.00001 -0.00004 0.00000 -0.00005 2.63869 R7 2.05290 0.00000 0.00001 -0.00001 0.00000 2.05290 R8 2.63866 0.00001 0.00001 0.00003 0.00004 2.63870 R9 2.05290 0.00000 0.00001 -0.00001 0.00000 2.05290 R10 2.63874 -0.00001 -0.00003 -0.00002 -0.00005 2.63869 R11 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R12 2.05290 0.00000 0.00001 -0.00001 0.00000 2.05290 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09437 0.00000 0.00001 -0.00001 0.00001 2.09438 A3 2.09442 0.00000 -0.00001 0.00000 -0.00001 2.09441 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A5 2.09435 0.00000 0.00001 0.00004 0.00005 2.09440 A6 2.09443 0.00000 -0.00001 -0.00003 -0.00004 2.09439 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09442 0.00000 -0.00002 0.00000 -0.00002 2.09440 A9 2.09437 0.00000 0.00002 0.00000 0.00002 2.09439 A10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09436 0.00000 0.00002 0.00003 0.00005 2.09441 A12 2.09444 -0.00001 -0.00002 -0.00004 -0.00005 2.09438 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A14 2.09442 0.00000 -0.00002 0.00000 -0.00001 2.09440 A15 2.09437 0.00000 0.00002 0.00000 0.00002 2.09439 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09443 0.00000 -0.00001 -0.00003 -0.00004 2.09439 A18 2.09436 0.00000 0.00001 0.00003 0.00004 2.09440 D1 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D4 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D5 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 D10 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D11 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D12 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D13 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D14 3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14159 D15 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D17 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D18 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D19 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D21 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 D22 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000054 0.000060 YES RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-1.959700D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3963 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3963 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9999 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9988 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0013 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0001 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9977 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0015 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9985 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9999 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9978 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0023 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0001 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0012 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9987 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.002 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.998 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0003 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9998 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0006 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0002 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0002 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0003 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0003 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0002 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9998 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -179.9998 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801906 -0.834542 0.000059 2 6 0 0.594455 -0.834607 0.000507 3 6 0 1.292672 0.374605 -0.000051 4 6 0 0.594551 1.583921 -0.001044 5 6 0 -0.801767 1.583985 -0.001486 6 6 0 -1.500006 0.374736 -0.000939 7 1 0 -1.345104 -1.775333 0.000488 8 1 0 1.137547 -1.775459 0.001283 9 1 0 2.379020 0.374581 0.000294 10 1 0 1.137806 2.524678 -0.001473 11 1 0 -1.344917 2.524805 -0.002262 12 1 0 -2.586354 0.374826 -0.001286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396361 0.000000 3 C 2.418532 1.396317 0.000000 4 C 2.792679 2.418528 1.396359 0.000000 5 C 2.418528 2.792674 2.418528 1.396318 0.000000 6 C 1.396316 2.418528 2.792678 2.418532 1.396360 7 H 1.086348 2.155656 3.402954 3.879027 3.402975 8 H 2.155645 1.086348 2.155654 3.402982 3.879023 9 H 3.402980 2.155646 1.086348 2.155651 3.402950 10 H 3.879027 3.402944 2.155644 1.086348 2.155655 11 H 3.402951 3.879023 3.402975 2.155643 1.086348 12 H 2.155649 3.402980 3.879026 3.402949 2.155647 6 7 8 9 10 6 C 0.000000 7 H 2.155642 0.000000 8 H 3.402944 2.482651 0.000000 9 H 3.879026 4.300143 2.482727 0.000000 10 H 3.402985 4.965374 4.300138 2.482646 0.000000 11 H 2.155656 4.300139 4.965371 4.300136 2.482723 12 H 1.086348 2.482718 4.300136 4.965374 4.300143 11 12 11 H 0.000000 12 H 2.482655 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243489 -0.635215 0.000000 2 6 0 -0.071606 -1.394500 0.000003 3 6 0 1.171858 -0.759284 -0.000003 4 6 0 1.243478 0.635237 0.000000 5 6 0 0.071631 1.394499 0.000002 6 6 0 -1.171872 0.759263 -0.000002 7 1 0 -2.210904 -1.129441 -0.000001 8 1 0 -0.127368 -2.479416 0.000004 9 1 0 2.083580 -1.349973 -0.000004 10 1 0 2.210923 1.129404 0.000000 11 1 0 0.127327 2.479418 0.000002 12 1 0 -2.083558 1.350008 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894666 5.6894447 2.8447278 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00264 0.09108 0.14509 0.14509 Alpha virt. eigenvalues -- 0.16182 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46729 0.52701 Alpha virt. eigenvalues -- 0.54814 0.55038 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62462 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93694 0.95831 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74990 1.75775 1.81458 1.88184 1.92334 Alpha virt. eigenvalues -- 1.92335 1.96897 1.96897 1.97796 1.97796 Alpha virt. eigenvalues -- 2.02378 2.07399 2.07399 2.29635 2.29635 Alpha virt. eigenvalues -- 2.35628 2.35628 2.36675 2.41072 2.41472 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60000 2.65760 Alpha virt. eigenvalues -- 2.77145 2.81101 2.81101 3.04871 3.04871 Alpha virt. eigenvalues -- 3.19223 3.23462 3.24751 3.24751 3.39403 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95208 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43895 4.43895 4.83051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803312 0.549447 -0.035811 -0.040486 -0.035812 0.549482 2 C 0.549447 4.803314 0.549482 -0.035812 -0.040486 -0.035812 3 C -0.035811 0.549482 4.803308 0.549447 -0.035812 -0.040486 4 C -0.040486 -0.035812 0.549447 4.803312 0.549482 -0.035811 5 C -0.035812 -0.040486 -0.035812 0.549482 4.803314 0.549447 6 C 0.549482 -0.035812 -0.040486 -0.035811 0.549447 4.803309 7 H 0.368528 -0.042223 0.004823 0.000599 0.004823 -0.042223 8 H -0.042224 0.368528 -0.042223 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368527 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 11 H 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042223 12 H -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368527 7 8 9 10 11 12 1 C 0.368528 -0.042224 0.004823 0.000599 0.004823 -0.042224 2 C -0.042223 0.368528 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042223 0.368527 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 5 C 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042224 6 C -0.042223 0.004823 0.000599 0.004823 -0.042223 0.368527 7 H 0.634472 -0.006446 -0.000189 0.000015 -0.000189 -0.006445 8 H -0.006446 0.634472 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634474 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634472 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634472 -0.006446 12 H -0.006445 -0.000189 0.000015 -0.000189 -0.006446 0.634474 Mulliken atomic charges: 1 1 C -0.084457 2 C -0.084458 3 C -0.084453 4 C -0.084457 5 C -0.084458 6 C -0.084453 7 H 0.084456 8 H 0.084456 9 H 0.084455 10 H 0.084456 11 H 0.084456 12 H 0.084456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C -0.000002 3 C 0.000003 4 C -0.000001 5 C -0.000002 6 C 0.000003 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.1730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4728 YY= -31.4728 ZZ= -38.5350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3540 ZZ= -4.7081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.0001 ZZZ= 0.0000 XYY= -0.0007 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7416 YYYY= -270.7411 ZZZZ= -39.9047 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2472 XXZZ= -60.4292 YYZZ= -60.4290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032397224195D+02 E-N=-9.438473472646D+02 KE= 2.299421360819D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\19-Nov-201 2\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine\\Benzene Freq+Opt\\0,1\C,-0.8019064362,-0.8345421798,0.0000 591998\C,0.5944549697,-0.8346070469,0.0005066576\C,1.2926719701,0.3746 051192,-0.0000507854\C,0.5945506474,1.5839205973,-0.0010439356\C,-0.80 17674302,1.5839854162,-0.0014864271\C,-1.5000060592,0.3747357382,-0.00 09392877\H,-1.3451038263,-1.7753331265,0.0004877025\H,1.1375468793,-1. 7754593939,0.0012829329\H,2.3790197021,0.374581486,0.0002942563\H,1.13 7806037,2.5246781331,-0.0014730692\H,-1.3449166993,2.5248047412,-0.002 2621459\H,-2.5863537145,0.3748256758,-0.0012860982\\Version=EM64L-G09R evC.01\State=1-A\HF=-232.2582042\RMSD=5.574e-09\RMSF=8.491e-06\Dipole= 0.0000006,-0.0000003,-0.0000004\Quadrupole=1.7501776,1.750189,-3.50036 66,0.0000265,0.0016732,-0.0033618\PG=C01 [X(C6H6)]\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 4 minutes 45.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 11:26:34 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------------- Benzene Freq+Opt ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8019064362,-0.8345421798,0.0000591998 C,0,0.5944549697,-0.8346070469,0.0005066576 C,0,1.2926719701,0.3746051192,-0.0000507854 C,0,0.5945506474,1.5839205973,-0.0010439356 C,0,-0.8017674302,1.5839854162,-0.0014864271 C,0,-1.5000060592,0.3747357382,-0.0009392877 H,0,-1.3451038263,-1.7753331265,0.0004877025 H,0,1.1375468793,-1.7754593939,0.0012829329 H,0,2.3790197021,0.374581486,0.0002942563 H,0,1.137806037,2.5246781331,-0.0014730692 H,0,-1.3449166993,2.5248047412,-0.0022621459 H,0,-2.5863537145,0.3748256758,-0.0012860982 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3963 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3963 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0863 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3964 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0863 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3963 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0863 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3964 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9999 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9988 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0013 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0001 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9977 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0022 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0015 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.9985 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9999 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.9978 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0023 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0001 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0012 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.9987 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.002 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.998 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0003 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -180.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9997 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0006 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.9998 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9998 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.0002 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0003 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 179.9997 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) 0.0001 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) -179.9998 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 179.9998 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0004 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) -179.9998 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) -0.0002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801906 -0.834542 0.000059 2 6 0 0.594455 -0.834607 0.000507 3 6 0 1.292672 0.374605 -0.000051 4 6 0 0.594551 1.583921 -0.001044 5 6 0 -0.801767 1.583985 -0.001486 6 6 0 -1.500006 0.374736 -0.000939 7 1 0 -1.345104 -1.775333 0.000488 8 1 0 1.137547 -1.775459 0.001283 9 1 0 2.379020 0.374581 0.000294 10 1 0 1.137806 2.524678 -0.001473 11 1 0 -1.344917 2.524805 -0.002262 12 1 0 -2.586354 0.374826 -0.001286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396361 0.000000 3 C 2.418532 1.396317 0.000000 4 C 2.792679 2.418528 1.396359 0.000000 5 C 2.418528 2.792674 2.418528 1.396318 0.000000 6 C 1.396316 2.418528 2.792678 2.418532 1.396360 7 H 1.086348 2.155656 3.402954 3.879027 3.402975 8 H 2.155645 1.086348 2.155654 3.402982 3.879023 9 H 3.402980 2.155646 1.086348 2.155651 3.402950 10 H 3.879027 3.402944 2.155644 1.086348 2.155655 11 H 3.402951 3.879023 3.402975 2.155643 1.086348 12 H 2.155649 3.402980 3.879026 3.402949 2.155647 6 7 8 9 10 6 C 0.000000 7 H 2.155642 0.000000 8 H 3.402944 2.482651 0.000000 9 H 3.879026 4.300143 2.482727 0.000000 10 H 3.402985 4.965374 4.300138 2.482646 0.000000 11 H 2.155656 4.300139 4.965371 4.300136 2.482723 12 H 1.086348 2.482718 4.300136 4.965374 4.300143 11 12 11 H 0.000000 12 H 2.482655 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243489 -0.635215 0.000000 2 6 0 -0.071606 -1.394500 0.000003 3 6 0 1.171858 -0.759284 -0.000003 4 6 0 1.243478 0.635237 0.000000 5 6 0 0.071631 1.394499 0.000002 6 6 0 -1.171872 0.759263 -0.000002 7 1 0 -2.210904 -1.129441 -0.000001 8 1 0 -0.127368 -2.479416 0.000004 9 1 0 2.083580 -1.349973 -0.000004 10 1 0 2.210923 1.129404 0.000000 11 1 0 0.127327 2.479418 0.000002 12 1 0 -2.083558 1.350008 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894666 5.6894447 2.8447278 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2397224195 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 checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=27633778. SCF Done: E(RB3LYP) = -232.258204151 A.U. after 1 cycles Convg = 0.2444D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10766971D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27182128. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.69D+01 5.38D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 1.03D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 9.47D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.45D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.52D-08 5.15D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.09D-11 9.69D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.12D-15 1.84D-08. Inverted reduced A of dimension 207 with in-core refinement. Isotropic polarizability for W= 0.000000 55.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00264 0.09108 0.14509 0.14509 Alpha virt. eigenvalues -- 0.16182 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46729 0.52701 Alpha virt. eigenvalues -- 0.54814 0.55038 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62462 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93694 0.95831 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74990 1.75775 1.81458 1.88184 1.92334 Alpha virt. eigenvalues -- 1.92335 1.96897 1.96897 1.97796 1.97796 Alpha virt. eigenvalues -- 2.02378 2.07399 2.07399 2.29635 2.29635 Alpha virt. eigenvalues -- 2.35628 2.35628 2.36675 2.41072 2.41472 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60000 2.65760 Alpha virt. eigenvalues -- 2.77145 2.81101 2.81101 3.04871 3.04871 Alpha virt. eigenvalues -- 3.19223 3.23462 3.24751 3.24751 3.39403 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95208 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43895 4.43895 4.83051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803312 0.549447 -0.035811 -0.040486 -0.035812 0.549482 2 C 0.549447 4.803314 0.549482 -0.035812 -0.040486 -0.035812 3 C -0.035811 0.549482 4.803309 0.549447 -0.035812 -0.040486 4 C -0.040486 -0.035812 0.549447 4.803312 0.549482 -0.035811 5 C -0.035812 -0.040486 -0.035812 0.549482 4.803313 0.549447 6 C 0.549482 -0.035812 -0.040486 -0.035811 0.549447 4.803308 7 H 0.368528 -0.042223 0.004823 0.000599 0.004823 -0.042223 8 H -0.042224 0.368528 -0.042223 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368527 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 11 H 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042223 12 H -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368527 7 8 9 10 11 12 1 C 0.368528 -0.042224 0.004823 0.000599 0.004823 -0.042224 2 C -0.042223 0.368528 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042223 0.368527 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 5 C 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042224 6 C -0.042223 0.004823 0.000599 0.004823 -0.042223 0.368527 7 H 0.634472 -0.006446 -0.000189 0.000015 -0.000189 -0.006445 8 H -0.006446 0.634472 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634474 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634472 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634472 -0.006446 12 H -0.006445 -0.000189 0.000015 -0.000189 -0.006446 0.634474 Mulliken atomic charges: 1 1 C -0.084457 2 C -0.084458 3 C -0.084453 4 C -0.084457 5 C -0.084458 6 C -0.084453 7 H 0.084456 8 H 0.084456 9 H 0.084456 10 H 0.084456 11 H 0.084456 12 H 0.084455 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C -0.000002 3 C 0.000002 4 C -0.000001 5 C -0.000002 6 C 0.000003 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.015206 2 C -0.015209 3 C -0.015265 4 C -0.015206 5 C -0.015209 6 C -0.015264 7 H 0.015225 8 H 0.015225 9 H 0.015229 10 H 0.015225 11 H 0.015225 12 H 0.015229 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000019 2 C 0.000016 3 C -0.000036 4 C 0.000019 5 C 0.000016 6 C -0.000035 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.1730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4728 YY= -31.4728 ZZ= -38.5350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3540 ZZ= -4.7081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.0001 ZZZ= 0.0000 XYY= -0.0007 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7416 YYYY= -270.7411 ZZZZ= -39.9047 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2472 XXZZ= -60.4292 YYZZ= -60.4290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032397224195D+02 E-N=-9.438473475249D+02 KE= 2.299421360980D+02 Exact polarizability: 71.792 0.000 71.793 0.000 0.000 21.426 Approx polarizability: 119.456 0.000 119.456 0.000 0.000 32.013 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7115 -0.0010 -0.0009 0.0004 5.2724 6.2070 Low frequencies --- 414.5308 414.5721 621.0881 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 414.5308 414.5721 621.0881 Red. masses -- 2.9447 2.9444 6.0750 Frc consts -- 0.2981 0.2982 1.3807 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 -0.14 0.21 0.21 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.24 0.16 0.05 0.00 3 6 0.00 0.00 -0.22 0.00 0.00 -0.10 0.25 -0.23 0.00 4 6 0.00 0.00 0.20 0.00 0.00 -0.14 -0.21 -0.21 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.24 -0.16 -0.05 0.00 6 6 0.00 0.00 -0.22 0.00 0.00 -0.10 -0.25 0.23 0.00 7 1 0.00 0.00 0.43 0.00 0.00 -0.30 0.31 0.00 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.52 -0.22 0.06 0.00 9 1 0.00 0.00 -0.47 0.00 0.00 -0.22 0.33 -0.11 0.00 10 1 0.00 0.00 0.43 0.00 0.00 -0.30 -0.31 0.00 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.52 0.22 -0.06 0.00 12 1 0.00 0.00 -0.47 0.00 0.00 -0.22 -0.33 0.11 0.00 4 5 6 A A A Frequencies -- 621.0945 694.7407 718.3852 Red. masses -- 6.0750 1.0848 3.8765 Frc consts -- 1.3807 0.3085 1.1787 IR Inten -- 0.0000 74.2411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.00 0.36 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.19 0.05 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.25 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 0.00 -0.36 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.19 -0.05 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.12 -0.26 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.05 0.35 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.00 -0.25 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.12 0.26 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.05 -0.35 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.00 0.25 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 865.2865 865.3426 974.5918 Red. masses -- 1.2476 1.2476 1.3588 Frc consts -- 0.5504 0.5504 0.7604 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 0.08 2 6 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.10 3 6 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.02 4 6 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 0.08 5 6 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.10 6 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.02 7 1 0.00 0.00 0.45 0.00 0.00 -0.35 0.00 0.00 -0.42 8 1 0.00 0.00 0.53 0.00 0.00 0.21 0.00 0.00 0.54 9 1 0.00 0.00 0.08 0.00 0.00 0.57 0.00 0.00 -0.12 10 1 0.00 0.00 -0.45 0.00 0.00 0.35 0.00 0.00 -0.42 11 1 0.00 0.00 -0.53 0.00 0.00 -0.21 0.00 0.00 0.54 12 1 0.00 0.00 -0.08 0.00 0.00 -0.57 0.00 0.00 -0.12 10 11 12 A A A Frequencies -- 974.6249 1013.2489 1017.8005 Red. masses -- 1.3588 1.2231 6.5561 Frc consts -- 0.7604 0.7398 4.0015 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 -0.06 0.26 0.13 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.06 -0.01 -0.29 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.24 0.16 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.26 0.13 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.01 -0.29 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 -0.24 0.16 0.00 7 1 0.00 0.00 0.38 0.00 0.00 0.40 0.26 0.13 0.00 8 1 0.00 0.00 0.17 0.00 0.00 -0.40 -0.01 -0.29 0.00 9 1 0.00 0.00 -0.55 0.00 0.00 0.40 -0.24 0.16 0.00 10 1 0.00 0.00 0.38 0.00 0.00 -0.40 0.26 0.13 0.00 11 1 0.00 0.00 0.17 0.00 0.00 0.40 -0.01 -0.29 0.00 12 1 0.00 0.00 -0.55 0.00 0.00 -0.40 -0.24 0.16 0.00 13 14 15 A A A Frequencies -- 1019.5163 1066.4578 1066.4718 Red. masses -- 6.0147 1.6870 1.6870 Frc consts -- 3.6834 1.1305 1.1305 IR Inten -- 0.0000 3.3850 3.3811 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.13 0.00 0.04 0.09 0.00 0.10 -0.01 0.00 2 6 0.01 0.28 0.00 -0.08 -0.04 0.00 -0.02 0.11 0.00 3 6 -0.23 0.15 0.00 0.09 -0.07 0.00 -0.06 -0.06 0.00 4 6 -0.25 -0.13 0.00 0.04 0.09 0.00 0.10 -0.01 0.00 5 6 -0.01 -0.28 0.00 -0.08 -0.04 0.00 -0.02 0.11 0.00 6 6 0.23 -0.15 0.00 0.09 -0.07 0.00 -0.06 -0.06 0.00 7 1 0.27 0.14 0.00 -0.12 0.41 0.00 0.25 -0.27 0.00 8 1 0.02 0.30 0.00 -0.51 -0.02 0.00 -0.18 0.13 0.00 9 1 -0.25 0.16 0.00 0.05 -0.14 0.00 -0.31 -0.44 0.00 10 1 -0.27 -0.14 0.00 -0.12 0.41 0.00 0.24 -0.27 0.00 11 1 -0.02 -0.30 0.00 -0.51 -0.02 0.00 -0.18 0.13 0.00 12 1 0.25 -0.16 0.00 0.05 -0.14 0.00 -0.31 -0.44 0.00 16 17 18 A A A Frequencies -- 1179.6436 1202.4980 1202.5238 Red. masses -- 1.0809 1.1346 1.1346 Frc consts -- 0.8862 0.9666 0.9666 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.02 0.05 0.00 0.01 -0.02 0.00 2 6 0.03 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 3 6 -0.02 -0.03 0.00 0.01 0.00 0.00 -0.03 -0.05 0.00 4 6 -0.02 0.03 0.00 0.02 -0.05 0.00 -0.01 0.02 0.00 5 6 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 6 6 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.03 0.05 0.00 7 1 -0.19 0.36 0.00 -0.24 0.47 0.00 0.10 -0.20 0.00 8 1 0.41 -0.02 0.00 0.46 -0.02 0.00 0.35 -0.02 0.00 9 1 -0.22 -0.34 0.00 0.04 0.06 0.00 -0.31 -0.48 0.00 10 1 -0.19 0.36 0.00 0.24 -0.47 0.00 -0.10 0.20 0.00 11 1 0.41 -0.02 0.00 -0.46 0.02 0.00 -0.35 0.02 0.00 12 1 -0.22 -0.34 0.00 -0.04 -0.06 0.00 0.31 0.48 0.00 19 20 21 A A A Frequencies -- 1355.5173 1380.6903 1524.4480 Red. masses -- 6.6474 1.2476 2.0340 Frc consts -- 7.1963 1.4012 2.7851 IR Inten -- 0.0000 0.0000 6.6239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.26 0.00 0.03 -0.05 0.00 -0.02 -0.12 0.00 2 6 0.29 -0.01 0.00 0.06 0.00 0.00 0.15 0.01 0.00 3 6 -0.16 -0.25 0.00 0.03 0.05 0.00 -0.04 0.09 0.00 4 6 -0.13 0.26 0.00 -0.03 0.05 0.00 -0.02 -0.12 0.00 5 6 0.29 -0.02 0.00 -0.06 0.00 0.00 0.15 0.01 0.00 6 6 -0.16 -0.25 0.00 -0.03 -0.05 0.00 -0.04 0.09 0.00 7 1 0.13 -0.25 0.00 -0.18 0.36 0.00 -0.23 0.25 0.00 8 1 -0.28 0.01 0.00 -0.40 0.02 0.00 -0.53 0.04 0.00 9 1 0.15 0.24 0.00 -0.22 -0.34 0.00 -0.20 -0.11 0.00 10 1 0.13 -0.25 0.00 0.18 -0.36 0.00 -0.23 0.25 0.00 11 1 -0.28 0.01 0.00 0.40 -0.02 0.00 -0.53 0.04 0.00 12 1 0.15 0.24 0.00 0.22 0.34 0.00 -0.20 -0.11 0.00 22 23 24 A A A Frequencies -- 1524.4600 1652.6614 1652.6937 Red. masses -- 2.0340 5.3862 5.3862 Frc consts -- 2.7851 8.6677 8.6680 IR Inten -- 6.6293 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 0.00 -0.20 0.23 0.00 0.05 0.20 0.00 2 6 0.02 -0.09 0.00 0.28 -0.09 0.00 -0.18 -0.12 0.00 3 6 0.10 0.10 0.00 -0.12 0.09 0.00 0.19 0.27 0.00 4 6 -0.11 0.08 0.00 0.20 -0.23 0.00 -0.05 -0.20 0.00 5 6 0.02 -0.09 0.00 -0.28 0.09 0.00 0.18 0.12 0.00 6 6 0.10 0.10 0.00 0.12 -0.09 0.00 -0.19 -0.27 0.00 7 1 0.13 -0.41 0.00 0.10 -0.36 0.00 0.22 -0.10 0.00 8 1 -0.08 -0.11 0.00 -0.35 -0.07 0.00 0.22 -0.15 0.00 9 1 -0.23 -0.44 0.00 -0.15 0.08 0.00 -0.22 -0.35 0.00 10 1 0.13 -0.41 0.00 -0.10 0.36 0.00 -0.22 0.10 0.00 11 1 -0.08 -0.11 0.00 0.35 0.07 0.00 -0.22 0.15 0.00 12 1 -0.23 -0.44 0.00 0.15 -0.08 0.00 0.22 0.35 0.00 25 26 27 A A A Frequencies -- 3171.7099 3181.2575 3181.3031 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4212 6.4850 6.4852 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.03 0.02 0.00 -0.03 -0.01 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 3 6 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.03 0.00 4 6 -0.03 -0.02 0.00 -0.03 -0.02 0.00 0.03 0.01 0.00 5 6 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.01 0.00 6 6 0.03 -0.02 0.00 0.01 -0.01 0.00 0.04 -0.03 0.00 7 1 0.36 0.19 0.00 -0.35 -0.18 0.00 0.37 0.19 0.00 8 1 -0.02 -0.41 0.00 0.03 0.56 0.00 0.00 0.14 0.00 9 1 -0.34 0.22 0.00 0.14 -0.09 0.00 0.46 -0.30 0.00 10 1 0.36 0.19 0.00 0.35 0.18 0.00 -0.37 -0.19 0.00 11 1 -0.02 -0.41 0.00 -0.03 -0.56 0.00 0.00 -0.14 0.00 12 1 -0.34 0.22 0.00 -0.13 0.09 0.00 -0.46 0.30 0.00 28 29 30 A A A Frequencies -- 3196.9261 3196.9742 3207.5382 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5955 6.5957 6.6663 IR Inten -- 46.6234 46.6128 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 2 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 3 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 4 6 0.04 0.02 0.00 0.03 0.02 0.00 0.03 0.02 0.00 5 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 6 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 7 1 -0.38 -0.19 0.00 -0.34 -0.18 0.00 0.36 0.18 0.00 8 1 -0.03 -0.55 0.00 0.01 0.18 0.00 0.02 0.41 0.00 9 1 0.10 -0.06 0.00 -0.47 0.31 0.00 -0.34 0.22 0.00 10 1 -0.38 -0.19 0.00 -0.34 -0.18 0.00 -0.36 -0.18 0.00 11 1 -0.03 -0.55 0.00 0.01 0.18 0.00 -0.02 -0.41 0.00 12 1 0.10 -0.06 0.00 -0.47 0.31 0.00 0.34 -0.22 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.20745 317.20868 634.41613 X 0.99958 0.02894 0.00000 Y -0.02894 0.99958 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27305 0.27305 0.13653 Rotational constants (GHZ): 5.68947 5.68944 2.84473 Zero-point vibrational energy 264127.1 (Joules/Mol) 63.12788 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.42 596.48 893.61 893.62 999.58 (Kelvin) 1033.59 1244.95 1245.03 1402.22 1402.27 1457.84 1464.39 1466.85 1534.39 1534.41 1697.24 1730.12 1730.16 1950.28 1986.50 2193.34 2193.36 2377.81 2377.85 4563.38 4577.11 4577.18 4599.66 4599.73 4614.93 Zero-point correction= 0.100601 (Hartree/Particle) Thermal correction to Energy= 0.104989 Thermal correction to Enthalpy= 0.105933 Thermal correction to Gibbs Free Energy= 0.073139 Sum of electronic and zero-point Energies= -232.157603 Sum of electronic and thermal Energies= -232.153215 Sum of electronic and thermal Enthalpies= -232.152271 Sum of electronic and thermal Free Energies= -232.185065 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.882 17.141 69.022 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.104 11.179 4.383 Vibration 1 0.778 1.439 0.911 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.228328D-33 -33.641440 -77.462279 Total V=0 0.428120D+13 12.631565 29.085253 Vib (Bot) 0.931522D-46 -46.030807 -105.989850 Vib (Bot) 1 0.425350D+00 -0.371254 -0.854843 Vib (Bot) 2 0.425294D+00 -0.371311 -0.854974 Vib (V=0) 0.174662D+01 0.242198 0.557682 Vib (V=0) 1 0.115645D+01 0.063126 0.145352 Vib (V=0) 2 0.115641D+01 0.063112 0.145321 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904436D+05 4.956378 11.412482 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013460 -0.000009518 0.000000070 2 6 -0.000017268 -0.000012724 -0.000000649 3 6 0.000001078 0.000013865 0.000000717 4 6 0.000021151 -0.000010434 -0.000000105 5 6 -0.000017320 -0.000007202 -0.000000534 6 6 -0.000001042 0.000026104 0.000000441 7 1 0.000000179 0.000002341 0.000000047 8 1 0.000001675 0.000004103 0.000000013 9 1 -0.000002113 -0.000001714 -0.000000041 10 1 -0.000004554 0.000000130 -0.000000023 11 1 0.000002655 -0.000001697 0.000000120 12 1 0.000002100 -0.000003254 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026104 RMS 0.000008491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012952 RMS 0.000003816 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01718 0.01718 0.01821 0.02377 0.02378 Eigenvalues --- 0.02684 0.02830 0.02830 0.02888 0.10830 Eigenvalues --- 0.11339 0.11340 0.12107 0.12761 0.12761 Eigenvalues --- 0.19301 0.19496 0.19496 0.28722 0.35653 Eigenvalues --- 0.35654 0.35960 0.35973 0.35974 0.36172 Eigenvalues --- 0.41820 0.41821 0.47405 0.47407 0.51507 Angle between quadratic step and forces= 27.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63874 -0.00001 0.00000 -0.00004 -0.00004 2.63870 R2 2.63865 0.00001 0.00000 0.00004 0.00004 2.63870 R3 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R4 2.63866 0.00001 0.00000 0.00004 0.00004 2.63869 R5 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R6 2.63874 -0.00001 0.00000 -0.00004 -0.00004 2.63870 R7 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R8 2.63866 0.00001 0.00000 0.00004 0.00004 2.63870 R9 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R10 2.63874 -0.00001 0.00000 -0.00005 -0.00005 2.63869 R11 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R12 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A3 2.09442 0.00000 0.00000 -0.00001 -0.00001 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A5 2.09435 0.00000 0.00000 0.00005 0.00005 2.09440 A6 2.09443 0.00000 0.00000 -0.00004 -0.00004 2.09439 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A8 2.09442 0.00000 0.00000 -0.00002 -0.00002 2.09441 A9 2.09437 0.00000 0.00000 0.00002 0.00002 2.09439 A10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09436 0.00000 0.00000 0.00005 0.00005 2.09440 A12 2.09444 -0.00001 0.00000 -0.00005 -0.00005 2.09438 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A14 2.09442 0.00000 0.00000 -0.00002 -0.00002 2.09440 A15 2.09437 0.00000 0.00000 0.00002 0.00002 2.09439 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A17 2.09443 0.00000 0.00000 -0.00004 -0.00004 2.09439 A18 2.09436 0.00000 0.00000 0.00005 0.00005 2.09441 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000052 0.000060 YES RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-1.961180D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3963 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3963 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9999 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9988 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0013 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0001 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9977 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0015 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9985 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9999 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9978 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0023 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0001 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0012 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9987 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.002 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.998 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0003 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9998 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0006 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.9998 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9998 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0003 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0003 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9998 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9998 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -179.9998 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\19-Nov-201 2\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq\\Benzene Freq+Opt\\0,1\C,-0.8019064362,-0.8345421798,0.000059199 8\C,0.5944549697,-0.8346070469,0.0005066576\C,1.2926719701,0.374605119 2,-0.0000507854\C,0.5945506474,1.5839205973,-0.0010439356\C,-0.8017674 302,1.5839854162,-0.0014864271\C,-1.5000060592,0.3747357382,-0.0009392 877\H,-1.3451038263,-1.7753331265,0.0004877025\H,1.1375468793,-1.77545 93939,0.0012829329\H,2.3790197021,0.374581486,0.0002942563\H,1.1378060 37,2.5246781331,-0.0014730692\H,-1.3449166993,2.5248047412,-0.00226214 59\H,-2.5863537145,0.3748256758,-0.0012860982\\Version=EM64L-G09RevC.0 1\State=1-A\HF=-232.2582042\RMSD=2.444e-09\RMSF=8.491e-06\ZeroPoint=0. 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 11:28:51 2012.