Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65990/Gau-10892.inp -scrdir=/home/scan-user-1/run/65990/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10893. 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.2947721.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 ahl10 ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.0616 -0.90688 0.00001 C 0.25472 -1.37267 0.00007 C 1.31622 -0.4659 -0.00006 C 1.06152 0.90697 0.00001 C -0.25461 1.37269 0.00006 C -1.31626 0.4658 -0.00006 H -1.88721 -1.61248 -0.00007 H 0.45267 -2.44056 0.00008 H 2.34006 -0.82819 -0.00015 H 1.88731 1.61236 0.00001 H -0.4528 2.44053 0.00001 H -2.34002 0.82834 -0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 estimate D2E/DX2 ! ! R2 R(1,6) 1.3961 estimate D2E/DX2 ! ! R3 R(1,7) 1.0861 estimate D2E/DX2 ! ! R4 R(2,3) 1.3961 estimate D2E/DX2 ! ! R5 R(2,8) 1.0861 estimate D2E/DX2 ! ! R6 R(3,4) 1.3963 estimate D2E/DX2 ! ! R7 R(3,9) 1.086 estimate D2E/DX2 ! ! R8 R(4,5) 1.3961 estimate D2E/DX2 ! ! R9 R(4,10) 1.086 estimate D2E/DX2 ! ! R10 R(5,6) 1.3963 estimate D2E/DX2 ! ! R11 R(5,11) 1.0861 estimate D2E/DX2 ! ! R12 R(6,12) 1.0861 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9949 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0078 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0079 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.988 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.004 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9948 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0086 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.9966 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9972 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9934 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0094 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0083 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0014 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.9904 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9946 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0107 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.9947 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0058 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9977 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.99 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0019 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0055 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9972 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.9987 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.007 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0117 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9914 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0005 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0063 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 179.9942 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 179.9968 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0027 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.0051 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.9942 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 179.9945 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0054 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0109 estimate D2E/DX2 ! ! D22 D(4,5,6,12) -179.9973 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -180.0 estimate D2E/DX2 ! ! D24 D(11,5,6,12) -0.0082 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 -1.061595 -0.906879 0.000005 2 6 0 0.254724 -1.372673 0.000067 3 6 0 1.316222 -0.465902 -0.000055 4 6 0 1.061518 0.906968 0.000008 5 6 0 -0.254608 1.372692 0.000061 6 6 0 -1.316262 0.465796 -0.000056 7 1 0 -1.887214 -1.612478 -0.000065 8 1 0 0.452667 -2.440560 0.000077 9 1 0 2.340064 -0.828187 -0.000148 10 1 0 1.887310 1.612355 0.000009 11 1 0 -0.452800 2.440527 0.000014 12 1 0 -2.340022 0.828335 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792427 2.418198 1.396297 0.000000 5 C 2.418196 2.792212 2.418250 1.396097 0.000000 6 C 1.396099 2.418257 2.792496 2.418361 1.396270 7 H 1.086056 2.155320 3.402446 3.878483 3.402447 8 H 2.155265 1.086077 2.155227 3.402447 3.878289 9 H 3.402569 2.155251 1.086049 2.155329 3.402380 10 H 3.878477 3.402312 2.155294 1.086049 2.155284 11 H 3.402317 3.878284 3.402465 2.155217 1.086072 12 H 2.155306 3.402520 3.878553 3.402449 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402354 2.482088 0.000000 9 H 3.878545 4.299418 2.482340 0.000000 10 H 3.402568 4.964532 4.299340 2.482183 0.000000 11 H 2.155256 4.299348 4.964361 4.299370 2.482334 12 H 1.086057 2.482459 4.299394 4.964602 4.299421 11 12 11 H 0.000000 12 H 2.482090 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 1.061585 -0.906891 -0.000005 2 6 0 -0.254739 -1.372670 -0.000067 3 6 0 -1.316227 -0.465887 0.000055 4 6 0 -1.061508 0.906980 -0.000008 5 6 0 0.254623 1.372689 -0.000061 6 6 0 1.316267 0.465781 0.000056 7 1 0 1.887196 -1.612499 0.000065 8 1 0 -0.452694 -2.440555 -0.000077 9 1 0 -2.340073 -0.828161 0.000148 10 1 0 -1.887292 1.612376 -0.000009 11 1 0 0.452827 2.440522 -0.000014 12 1 0 2.340031 0.828309 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912218 5.6904553 2.8454193 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 203.2663172028 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) = -232.258202977 A.U. after 10 cycles Convg = 0.6729D-08 -V/T = 2.0101 ********************************************************************** 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 -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74006 -0.74004 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41658 Alpha occ. eigenvalues -- -0.41655 -0.35998 -0.33963 -0.33960 -0.24692 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09117 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31823 0.46726 0.52701 Alpha virt. eigenvalues -- 0.54835 0.55042 0.56116 0.59184 0.60125 Alpha virt. eigenvalues -- 0.60126 0.60153 0.60154 0.62466 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74252 0.81989 0.81990 Alpha virt. eigenvalues -- 0.82633 0.84426 0.84429 0.92467 0.93699 Alpha virt. eigenvalues -- 0.93702 0.95846 1.07892 1.07893 1.12960 Alpha virt. eigenvalues -- 1.12964 1.20180 1.26174 1.30038 1.40665 Alpha virt. eigenvalues -- 1.40669 1.42836 1.42840 1.43160 1.43166 Alpha virt. eigenvalues -- 1.75003 1.75785 1.81491 1.88215 1.92375 Alpha virt. eigenvalues -- 1.92380 1.96914 1.96916 1.97802 1.97805 Alpha virt. eigenvalues -- 2.02384 2.07416 2.07420 2.29652 2.29658 Alpha virt. eigenvalues -- 2.35668 2.35672 2.36699 2.41104 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44331 2.44333 2.49463 2.49466 Alpha virt. eigenvalues -- 2.52598 2.59337 2.60037 2.60040 2.65790 Alpha virt. eigenvalues -- 2.77198 2.81150 2.81152 3.04930 3.04935 Alpha virt. eigenvalues -- 3.19267 3.23529 3.24816 3.24817 3.39481 Alpha virt. eigenvalues -- 3.50924 3.50929 3.95294 4.13048 4.16186 Alpha virt. eigenvalues -- 4.16188 4.43905 4.43906 4.83094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803173 0.549456 -0.035799 -0.040524 -0.035807 0.549599 2 C 0.549456 4.803173 0.549627 -0.035807 -0.040532 -0.035804 3 C -0.035799 0.549627 4.803162 0.549438 -0.035804 -0.040519 4 C -0.040524 -0.035807 0.549438 4.803167 0.549620 -0.035800 5 C -0.035807 -0.040532 -0.035804 0.549620 4.803169 0.549464 6 C 0.549599 -0.035804 -0.040519 -0.035800 0.549464 4.803165 7 H 0.368561 -0.042248 0.004828 0.000601 0.004829 -0.042254 8 H -0.042255 0.368558 -0.042255 0.004830 0.000601 0.004830 9 H 0.004828 -0.042248 0.368564 -0.042252 0.004829 0.000600 10 H 0.000601 0.004829 -0.042256 0.368562 -0.042247 0.004828 11 H 0.004830 0.000601 0.004829 -0.042254 0.368559 -0.042256 12 H -0.042251 0.004828 0.000600 0.004828 -0.042248 0.368564 7 8 9 10 11 12 1 C 0.368561 -0.042255 0.004828 0.000601 0.004830 -0.042251 2 C -0.042248 0.368558 -0.042248 0.004829 0.000601 0.004828 3 C 0.004828 -0.042255 0.368564 -0.042256 0.004829 0.000600 4 C 0.000601 0.004830 -0.042252 0.368562 -0.042254 0.004828 5 C 0.004829 0.000601 0.004829 -0.042247 0.368559 -0.042248 6 C -0.042254 0.004830 0.000600 0.004828 -0.042256 0.368564 7 H 0.634532 -0.006456 -0.000189 0.000015 -0.000189 -0.006452 8 H -0.006456 0.634558 -0.006456 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006456 0.634522 -0.006452 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006452 0.634532 -0.006456 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006456 0.634559 -0.006456 12 H -0.006452 -0.000189 0.000015 -0.000189 -0.006456 0.634521 Mulliken atomic charges: 1 1 C -0.084411 2 C -0.084432 3 C -0.084417 4 C -0.084408 5 C -0.084432 6 C -0.084417 7 H 0.084423 8 H 0.084409 9 H 0.084427 10 H 0.084422 11 H 0.084408 12 H 0.084428 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000011 2 C -0.000023 3 C 0.000010 4 C 0.000014 5 C -0.000024 6 C 0.000011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.0698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4718 YY= -31.4735 ZZ= -38.5312 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3537 YY= 2.3520 ZZ= -4.7057 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= -0.0015 ZZZ= 0.0001 XYY= 0.0023 XXY= 0.0015 XXZ= 0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6829 YYYY= -270.6694 ZZZZ= -39.8986 XXXY= 0.0013 XXXZ= -0.0006 YYYX= -0.0024 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2234 XXZZ= -60.4114 YYZZ= -60.4065 XXYZ= -0.0007 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.032663172028D+02 E-N=-9.439043366586D+02 KE= 2.299467821528D+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 0.000115569 -0.000020526 -0.000002622 2 6 -0.000114180 -0.000022221 -0.000013929 3 6 -0.000030456 0.000127440 0.000010770 4 6 0.000003953 -0.000123249 -0.000000424 5 6 -0.000068077 -0.000011261 -0.000014907 6 6 0.000087603 0.000044216 0.000014658 7 1 -0.000153850 -0.000125518 0.000003578 8 1 0.000043848 -0.000182636 0.000000249 9 1 0.000187869 -0.000075590 0.000002623 10 1 0.000144266 0.000143206 -0.000001236 11 1 -0.000027360 0.000189832 0.000004374 12 1 -0.000189185 0.000056308 -0.000003135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189832 RMS 0.000092445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208662 RMS 0.000084362 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02138 0.02138 0.02139 0.02139 0.02139 Eigenvalues --- 0.02139 0.02139 0.02140 0.02140 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35270 0.35271 Eigenvalues --- 0.35272 0.35272 0.35273 0.35273 0.41956 Eigenvalues --- 0.41959 0.46241 0.46256 0.46260 0.46275 RFO step: Lambda=-1.00900149D-06 EMin= 2.13832684D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032496 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 2.63863 0.00008 0.00000 0.00018 0.00018 2.63881 R2 2.63824 0.00020 0.00000 0.00043 0.00043 2.63867 R3 2.05235 0.00020 0.00000 0.00056 0.00056 2.05291 R4 2.63819 0.00021 0.00000 0.00045 0.00045 2.63864 R5 2.05239 0.00019 0.00000 0.00053 0.00053 2.05292 R6 2.63862 0.00010 0.00000 0.00023 0.00023 2.63885 R7 2.05234 0.00020 0.00000 0.00057 0.00057 2.05291 R8 2.63824 0.00018 0.00000 0.00040 0.00040 2.63864 R9 2.05234 0.00020 0.00000 0.00057 0.00057 2.05291 R10 2.63857 0.00011 0.00000 0.00025 0.00025 2.63881 R11 2.05238 0.00019 0.00000 0.00054 0.00054 2.05292 R12 2.05235 0.00020 0.00000 0.00056 0.00056 2.05291 A1 2.09435 0.00001 0.00000 0.00005 0.00005 2.09440 A2 2.09431 0.00000 0.00000 0.00001 0.00001 2.09431 A3 2.09453 -0.00001 0.00000 -0.00006 -0.00006 2.09447 A4 2.09453 -0.00003 0.00000 -0.00013 -0.00013 2.09441 A5 2.09419 0.00002 0.00000 0.00012 0.00012 2.09431 A6 2.09447 0.00000 0.00000 0.00001 0.00001 2.09447 A7 2.09430 0.00002 0.00000 0.00007 0.00007 2.09438 A8 2.09454 -0.00002 0.00000 -0.00010 -0.00010 2.09445 A9 2.09434 0.00000 0.00000 0.00002 0.00002 2.09436 A10 2.09435 0.00001 0.00000 0.00005 0.00005 2.09440 A11 2.09428 0.00001 0.00000 0.00007 0.00007 2.09434 A12 2.09456 -0.00002 0.00000 -0.00012 -0.00012 2.09444 A13 2.09454 -0.00003 0.00000 -0.00013 -0.00013 2.09441 A14 2.09442 0.00001 0.00000 0.00001 0.00001 2.09443 A15 2.09423 0.00002 0.00000 0.00012 0.00012 2.09435 A16 2.09430 0.00002 0.00000 0.00008 0.00008 2.09438 A17 2.09458 -0.00002 0.00000 -0.00010 -0.00010 2.09448 A18 2.09430 0.00000 0.00000 0.00002 0.00002 2.09432 D1 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D2 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D3 3.14142 0.00000 0.00000 0.00021 0.00021 -3.14155 D4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D5 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D6 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D7 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D8 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D9 0.00020 -0.00001 0.00000 -0.00028 -0.00028 -0.00007 D10 -3.14144 0.00000 0.00000 -0.00018 -0.00018 3.14157 D11 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D12 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D13 -0.00011 0.00000 0.00000 0.00015 0.00015 0.00004 D14 3.14149 0.00000 0.00000 0.00012 0.00012 -3.14157 D15 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D16 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D17 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D18 -3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14157 D19 3.14150 0.00000 0.00000 0.00014 0.00014 -3.14155 D20 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D21 0.00019 -0.00001 0.00000 -0.00024 -0.00024 -0.00005 D22 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D23 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D24 -0.00014 0.00000 0.00000 0.00016 0.00016 0.00001 Item Value Threshold Converged? Maximum Force 0.000209 0.000015 NO RMS Force 0.000084 0.000010 NO Maximum Displacement 0.001015 0.000060 NO RMS Displacement 0.000325 0.000040 NO Predicted change in Energy=-5.045006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061663 -0.907017 -0.000014 2 6 0 0.254717 -1.372927 -0.000040 3 6 0 1.316339 -0.465934 0.000002 4 6 0 1.061628 0.907057 -0.000019 5 6 0 -0.254665 1.372936 -0.000030 6 6 0 -1.316356 0.465883 0.000004 7 1 0 -1.887558 -1.612750 -0.000010 8 1 0 0.452772 -2.441079 -0.000030 9 1 0 2.340455 -0.828356 0.000007 10 1 0 1.887613 1.612686 -0.000007 11 1 0 -0.452852 2.441064 -0.000027 12 1 0 -2.340427 0.828431 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.418563 1.396309 0.000000 4 C 2.792710 2.418560 1.396417 0.000000 5 C 2.418559 2.792710 2.418573 1.396306 0.000000 6 C 1.396325 2.418573 2.792735 2.418563 1.396400 7 H 1.086353 2.155657 3.402961 3.879063 3.403037 8 H 2.155658 1.086359 2.155678 3.403046 3.879069 9 H 3.403027 2.155658 1.086353 2.155703 3.402988 10 H 3.879063 3.402975 2.155694 1.086353 2.155652 11 H 3.402983 3.879069 3.403039 2.155650 1.086359 12 H 2.155694 3.403050 3.879087 3.402964 2.155665 6 7 8 9 10 6 C 0.000000 7 H 2.155688 0.000000 8 H 3.402976 2.482595 0.000000 9 H 3.879088 4.300159 2.482785 0.000000 10 H 3.403025 4.965417 4.300207 2.482690 0.000000 11 H 2.155685 4.300209 4.965428 4.300194 2.482738 12 H 1.086352 2.482832 4.300193 4.965440 4.300160 11 12 11 H 0.000000 12 H 2.482645 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 -0.408789 -1.335177 -0.000001 2 6 0 -1.360703 -0.313519 0.000025 3 6 0 -0.951920 1.021612 -0.000017 4 6 0 0.408840 1.335162 0.000004 5 6 0 1.360691 0.313571 0.000015 6 6 0 0.951881 -1.021648 -0.000019 7 1 0 -0.726926 -2.373904 -0.000005 8 1 0 -2.419299 -0.557548 0.000015 9 1 0 -1.692447 1.816459 -0.000022 10 1 0 0.726846 2.373928 -0.000008 11 1 0 2.419318 0.557469 0.000012 12 1 0 1.692506 -1.816403 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6893301 5.6892631 2.8446483 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 203.2369805435 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) = -232.258204550 A.U. after 11 cycles Convg = 0.5147D-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 0.000032698 -0.000012797 -0.000000831 2 6 -0.000043280 0.000001407 0.000006056 3 6 -0.000002713 0.000050585 -0.000005459 4 6 0.000022439 -0.000051963 0.000001617 5 6 -0.000039302 -0.000016341 0.000003473 6 6 0.000030640 0.000029075 -0.000003201 7 1 0.000000198 0.000009306 -0.000000018 8 1 0.000005276 0.000010986 -0.000001122 9 1 -0.000007081 -0.000000397 0.000000482 10 1 -0.000006882 -0.000001607 -0.000000539 11 1 0.000004432 -0.000009448 -0.000000524 12 1 0.000003575 -0.000008805 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051963 RMS 0.000019078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000052076 RMS 0.000011212 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.57D-06 DEPred=-5.05D-07 R= 3.12D+00 SS= 1.41D+00 RLast= 1.76D-03 DXNew= 5.0454D-01 5.2655D-03 Trust test= 3.12D+00 RLast= 1.76D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.02138 0.02138 0.02139 0.02139 0.02139 Eigenvalues --- 0.02139 0.02140 0.02140 0.02148 0.15853 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.21957 0.22000 0.22002 0.34840 0.35270 Eigenvalues --- 0.35272 0.35273 0.35273 0.35356 0.41957 Eigenvalues --- 0.41960 0.44965 0.46256 0.46260 0.50977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.00510337D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94915 0.05085 Iteration 1 RMS(Cart)= 0.00003526 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 -0.00001 -0.00007 -0.00008 2.63873 R2 2.63867 -0.00001 -0.00002 0.00001 -0.00001 2.63866 R3 2.05291 -0.00001 -0.00003 0.00002 -0.00001 2.05290 R4 2.63864 0.00000 -0.00002 0.00003 0.00001 2.63865 R5 2.05292 -0.00001 -0.00003 0.00001 -0.00002 2.05290 R6 2.63885 -0.00005 -0.00001 -0.00009 -0.00010 2.63874 R7 2.05291 -0.00001 -0.00003 0.00002 -0.00001 2.05290 R8 2.63864 0.00000 -0.00002 0.00003 0.00001 2.63865 R9 2.05291 -0.00001 -0.00003 0.00002 -0.00001 2.05290 R10 2.63881 -0.00004 -0.00001 -0.00007 -0.00008 2.63873 R11 2.05292 -0.00001 -0.00003 0.00001 -0.00002 2.05290 R12 2.05291 -0.00001 -0.00003 0.00002 -0.00001 2.05290 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09431 0.00001 0.00000 0.00004 0.00004 2.09436 A3 2.09447 -0.00001 0.00000 -0.00004 -0.00004 2.09443 A4 2.09441 0.00000 0.00001 -0.00001 0.00000 2.09440 A5 2.09431 0.00001 -0.00001 0.00006 0.00005 2.09436 A6 2.09447 -0.00001 0.00000 -0.00004 -0.00004 2.09443 A7 2.09438 0.00000 0.00000 0.00001 0.00001 2.09438 A8 2.09445 0.00000 0.00000 -0.00002 -0.00002 2.09443 A9 2.09436 0.00000 0.00000 0.00001 0.00001 2.09437 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09434 0.00000 0.00000 0.00003 0.00002 2.09437 A12 2.09444 0.00000 0.00001 -0.00003 -0.00002 2.09442 A13 2.09441 0.00000 0.00001 -0.00001 0.00000 2.09440 A14 2.09443 0.00000 0.00000 -0.00001 -0.00001 2.09442 A15 2.09435 0.00000 -0.00001 0.00002 0.00002 2.09436 A16 2.09438 0.00000 0.00000 0.00001 0.00001 2.09438 A17 2.09448 -0.00001 0.00001 -0.00005 -0.00005 2.09443 A18 2.09432 0.00001 0.00000 0.00004 0.00004 2.09437 D1 0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 D2 3.14157 0.00000 0.00000 0.00002 0.00003 -3.14159 D3 -3.14155 0.00000 -0.00001 -0.00004 -0.00005 3.14158 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D8 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D9 -0.00007 0.00000 0.00001 0.00007 0.00009 0.00001 D10 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14159 D11 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D13 0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 D14 -3.14157 0.00000 -0.00001 -0.00002 -0.00003 3.14159 D15 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D17 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 D18 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14159 D19 -3.14155 0.00000 -0.00001 -0.00004 -0.00005 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00005 0.00000 0.00001 0.00005 0.00006 0.00001 D22 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D23 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000052 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000094 0.000060 NO RMS Displacement 0.000035 0.000040 YES Predicted change in Energy=-7.849419D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061643 -0.907007 -0.000011 2 6 0 0.254697 -1.372909 -0.000009 3 6 0 1.316321 -0.465912 -0.000018 4 6 0 1.061627 0.907026 -0.000011 5 6 0 -0.254671 1.372912 -0.000005 6 6 0 -1.316329 0.465888 -0.000012 7 1 0 -1.887567 -1.612701 -0.000013 8 1 0 0.452799 -2.441042 -0.000011 9 1 0 2.340425 -0.828350 -0.000023 10 1 0 1.887595 1.612668 -0.000012 11 1 0 -0.452840 2.441033 -0.000005 12 1 0 -2.340411 0.828388 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396357 0.000000 3 C 2.418528 1.396313 0.000000 4 C 2.792668 2.418520 1.396362 0.000000 5 C 2.418520 2.792667 2.418531 1.396314 0.000000 6 C 1.396319 2.418531 2.792686 2.418528 1.396356 7 H 1.086348 2.155642 3.402943 3.879016 3.402974 8 H 2.155643 1.086348 2.155645 3.402973 3.879015 9 H 3.402978 2.155646 1.086347 2.155656 3.402952 10 H 3.879016 3.402943 2.155655 1.086348 2.155641 11 H 3.402943 3.879015 3.402978 2.155641 1.086348 12 H 2.155654 3.402982 3.879034 3.402947 2.155647 6 7 8 9 10 6 C 0.000000 7 H 2.155654 0.000000 8 H 3.402947 2.482632 0.000000 9 H 3.879034 4.300131 2.482722 0.000000 10 H 3.402974 4.965365 4.300139 2.482664 0.000000 11 H 2.155647 4.300140 4.965364 4.300139 2.482705 12 H 1.086347 2.482737 4.300139 4.965381 4.300131 11 12 11 H 0.000000 12 H 2.482649 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 0.396928 -1.338730 0.000000 2 6 0 -0.960930 -1.013095 -0.000002 3 6 0 -1.357847 0.325615 0.000007 4 6 0 -0.396903 1.338737 0.000000 5 6 0 0.960911 1.013112 -0.000006 6 6 0 1.357841 -0.325640 0.000001 7 1 0 0.705685 -2.380277 0.000002 8 1 0 -1.708495 -1.801320 -0.000001 9 1 0 -2.414235 0.578983 0.000011 10 1 0 -0.705726 2.380265 0.000000 11 1 0 1.708526 1.801291 -0.000007 12 1 0 2.414245 -0.578942 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894927 5.6894441 2.8447342 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 203.2399343081 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) = -232.258204661 A.U. after 9 cycles Convg = 0.4813D-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 0.000008900 -0.000011438 0.000000046 2 6 -0.000015327 -0.000011034 -0.000001027 3 6 0.000004707 0.000024265 0.000000998 4 6 0.000017291 -0.000019141 -0.000000176 5 6 -0.000024316 0.000003704 -0.000000814 6 6 0.000008777 0.000013717 0.000000761 7 1 -0.000000483 0.000004324 0.000000098 8 1 0.000002561 0.000003317 0.000000064 9 1 -0.000002663 -0.000001258 -0.000000005 10 1 -0.000002858 -0.000000466 -0.000000017 11 1 0.000002431 -0.000002488 0.000000184 12 1 0.000000980 -0.000003501 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024316 RMS 0.000008812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014379 RMS 0.000003966 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= -1.12D-07 DEPred=-7.85D-09 R= 1.42D+01 Trust test= 1.42D+01 RLast= 2.66D-04 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.02138 0.02138 0.02139 0.02139 0.02139 Eigenvalues --- 0.02139 0.02140 0.02140 0.02234 0.12901 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16100 Eigenvalues --- 0.21595 0.22000 0.22010 0.34202 0.35087 Eigenvalues --- 0.35270 0.35273 0.35273 0.35281 0.35495 Eigenvalues --- 0.41957 0.41960 0.46252 0.46259 0.55618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.47796 -0.45819 -0.01977 Iteration 1 RMS(Cart)= 0.00002002 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 2.63873 -0.00001 -0.00003 0.00000 -0.00003 2.63870 R2 2.63866 0.00001 0.00000 0.00002 0.00002 2.63868 R3 2.05290 0.00000 0.00001 -0.00001 -0.00001 2.05289 R4 2.63865 0.00001 0.00001 0.00002 0.00004 2.63868 R5 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R6 2.63874 -0.00001 -0.00005 -0.00001 -0.00006 2.63868 R7 2.05290 0.00000 0.00001 -0.00001 -0.00001 2.05289 R8 2.63865 0.00001 0.00001 0.00003 0.00005 2.63870 R9 2.05290 0.00000 0.00001 -0.00001 -0.00001 2.05289 R10 2.63873 -0.00001 -0.00003 -0.00001 -0.00004 2.63869 R11 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R12 2.05290 0.00000 0.00001 -0.00001 -0.00001 2.05289 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09436 0.00000 0.00002 0.00002 0.00004 2.09440 A3 2.09443 0.00000 -0.00002 -0.00002 -0.00004 2.09439 A4 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A5 2.09436 0.00000 0.00003 0.00002 0.00005 2.09440 A6 2.09443 0.00000 -0.00002 0.00000 -0.00002 2.09440 A7 2.09438 0.00000 0.00000 0.00002 0.00002 2.09440 A8 2.09443 0.00000 -0.00001 -0.00002 -0.00003 2.09440 A9 2.09437 0.00000 0.00001 0.00001 0.00001 2.09439 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09437 0.00000 0.00001 0.00000 0.00001 2.09438 A12 2.09442 0.00000 -0.00001 0.00000 -0.00002 2.09440 A13 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A14 2.09442 0.00000 -0.00001 -0.00001 -0.00001 2.09441 A15 2.09436 0.00000 0.00001 0.00002 0.00003 2.09440 A16 2.09438 0.00000 0.00000 0.00002 0.00002 2.09440 A17 2.09443 0.00000 -0.00003 -0.00002 -0.00004 2.09439 A18 2.09437 0.00000 0.00002 0.00000 0.00002 2.09439 D1 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 D2 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D3 3.14158 0.00000 -0.00002 0.00003 0.00001 -3.14159 D4 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D5 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D6 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D7 3.14159 0.00000 -0.00001 0.00002 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 0.00001 0.00000 0.00004 -0.00006 -0.00002 0.00000 D10 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 D13 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 D14 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D15 3.14159 0.00000 0.00000 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 0.00002 0.00001 0.00000 D18 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D19 3.14159 0.00000 -0.00002 0.00003 0.00001 -3.14159 D20 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 0.00001 0.00000 0.00003 -0.00004 -0.00002 0.00000 D22 -3.14159 0.00000 0.00001 -0.00002 0.00000 3.14159 D23 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D24 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000070 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-1.998066D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061631 -0.907013 -0.000012 2 6 0 0.254688 -1.372920 -0.000015 3 6 0 1.316313 -0.465896 -0.000013 4 6 0 1.061631 0.907013 -0.000012 5 6 0 -0.254686 1.372919 -0.000011 6 6 0 -1.316313 0.465894 -0.000008 7 1 0 -1.887587 -1.612664 -0.000010 8 1 0 0.452828 -2.441040 -0.000019 9 1 0 2.340408 -0.828352 -0.000013 10 1 0 1.887590 1.612660 -0.000013 11 1 0 -0.452832 2.441038 -0.000008 12 1 0 -2.340405 0.828355 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396340 0.000000 3 C 2.418513 1.396331 0.000000 4 C 2.792658 2.418523 1.396332 0.000000 5 C 2.418523 2.792686 2.418528 1.396338 0.000000 6 C 1.396330 2.418528 2.792660 2.418513 1.396333 7 H 1.086345 2.155648 3.402947 3.879002 3.402950 8 H 2.155650 1.086343 2.155644 3.402955 3.879029 9 H 3.402948 2.155640 1.086344 2.155635 3.402955 10 H 3.879002 3.402948 2.155632 1.086345 2.155649 11 H 3.402953 3.879028 3.402961 2.155651 1.086343 12 H 2.155636 3.402957 3.879004 3.402946 2.155638 6 7 8 9 10 6 C 0.000000 7 H 2.155633 0.000000 8 H 3.402959 2.482690 0.000000 9 H 3.879005 4.300126 2.482684 0.000000 10 H 3.402949 4.965347 4.300119 2.482657 0.000000 11 H 2.155643 4.300119 4.965371 4.300128 2.482697 12 H 1.086344 2.482663 4.300128 4.965349 4.300125 11 12 11 H 0.000000 12 H 2.482676 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 -0.362341 -1.348497 0.000000 2 6 0 -1.349018 -0.360451 0.000004 3 6 0 -0.986663 0.988045 0.000001 4 6 0 0.362342 1.348496 0.000000 5 6 0 1.349017 0.360452 -0.000001 6 6 0 0.986663 -0.988046 -0.000004 7 1 0 -0.644235 -2.397630 -0.000002 8 1 0 -2.398541 -0.640882 0.000007 9 1 0 -1.754280 1.756751 0.000002 10 1 0 0.644232 2.397631 0.000002 11 1 0 2.398542 0.640878 -0.000003 12 1 0 1.754282 -1.756748 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6895277 5.6894607 2.8447471 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 203.2404146048 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) = -232.258204764 A.U. after 9 cycles Convg = 0.6637D-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 0.000004261 -0.000006335 0.000000035 2 6 -0.000007366 0.000005241 0.000000255 3 6 0.000010253 -0.000004678 -0.000000283 4 6 -0.000003008 0.000004807 -0.000000012 5 6 0.000005745 -0.000005494 0.000000314 6 6 -0.000009730 0.000006376 -0.000000311 7 1 0.000000346 -0.000000691 -0.000000075 8 1 -0.000000242 -0.000000807 0.000000053 9 1 -0.000000288 -0.000000087 -0.000000041 10 1 -0.000000648 0.000000985 0.000000070 11 1 0.000000654 0.000000977 -0.000000098 12 1 0.000000022 -0.000000294 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010253 RMS 0.000003735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005205 RMS 0.000002046 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= -1.03D-07 DEPred=-2.00D-09 R= 5.16D+01 Trust test= 5.16D+01 RLast= 1.61D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.02138 0.02139 0.02139 0.02139 0.02139 Eigenvalues --- 0.02140 0.02140 0.02140 0.02228 0.11586 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.16124 Eigenvalues --- 0.21956 0.22000 0.26029 0.32764 0.35270 Eigenvalues --- 0.35273 0.35273 0.35281 0.35325 0.36459 Eigenvalues --- 0.41957 0.41962 0.46259 0.47970 0.54234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.71278 0.44474 -0.14836 -0.00916 Iteration 1 RMS(Cart)= 0.00000706 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 2.63870 0.00000 0.00000 0.00000 0.00000 2.63869 R2 2.63868 0.00000 0.00000 0.00001 0.00001 2.63869 R3 2.05289 0.00000 0.00001 -0.00001 0.00000 2.05289 R4 2.63868 0.00000 0.00000 0.00001 0.00001 2.63869 R5 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R6 2.63868 0.00000 0.00000 0.00000 0.00000 2.63869 R7 2.05289 0.00000 0.00001 -0.00001 0.00000 2.05289 R8 2.63870 0.00000 -0.00001 0.00001 0.00000 2.63870 R9 2.05289 0.00000 0.00001 -0.00001 0.00000 2.05289 R10 2.63869 0.00000 0.00000 0.00000 0.00000 2.63869 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05289 0.00000 0.00001 -0.00001 0.00000 2.05289 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A3 2.09439 0.00000 0.00001 -0.00001 0.00000 2.09439 A4 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A5 2.09440 0.00000 0.00000 0.00000 -0.00001 2.09440 A6 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09440 A7 2.09440 -0.00001 0.00000 -0.00001 -0.00001 2.09439 A8 2.09440 0.00000 0.00001 0.00000 0.00001 2.09440 A9 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A12 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A13 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A14 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09439 A15 2.09440 0.00000 -0.00001 0.00000 0.00000 2.09440 A16 2.09440 -0.00001 0.00000 -0.00001 -0.00002 2.09439 A17 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 D1 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 -0.00001 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 D10 3.14159 0.00000 0.00001 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D13 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D14 -3.14159 0.00000 -0.00001 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 0.00001 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000019 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-3.301822D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3963 -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) 1.3963 -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) 1.3963 -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) 120.0004 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9995 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9991 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0004 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0005 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0005 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9995 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0004 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9993 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0003 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9991 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0007 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0003 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0005 -DE/DX = 0.0 ! ! A17 A(1,6,12) 119.9998 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9997 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9998 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9999 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9999 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9998 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9998 -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) 0.0001 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 179.9999 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.9999 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -180.0 -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 -1.061631 -0.907013 -0.000012 2 6 0 0.254688 -1.372920 -0.000015 3 6 0 1.316313 -0.465896 -0.000013 4 6 0 1.061631 0.907013 -0.000012 5 6 0 -0.254686 1.372919 -0.000011 6 6 0 -1.316313 0.465894 -0.000008 7 1 0 -1.887587 -1.612664 -0.000010 8 1 0 0.452828 -2.441040 -0.000019 9 1 0 2.340408 -0.828352 -0.000013 10 1 0 1.887590 1.612660 -0.000013 11 1 0 -0.452832 2.441038 -0.000008 12 1 0 -2.340405 0.828355 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396340 0.000000 3 C 2.418513 1.396331 0.000000 4 C 2.792658 2.418523 1.396332 0.000000 5 C 2.418523 2.792686 2.418528 1.396338 0.000000 6 C 1.396330 2.418528 2.792660 2.418513 1.396333 7 H 1.086345 2.155648 3.402947 3.879002 3.402950 8 H 2.155650 1.086343 2.155644 3.402955 3.879029 9 H 3.402948 2.155640 1.086344 2.155635 3.402955 10 H 3.879002 3.402948 2.155632 1.086345 2.155649 11 H 3.402953 3.879028 3.402961 2.155651 1.086343 12 H 2.155636 3.402957 3.879004 3.402946 2.155638 6 7 8 9 10 6 C 0.000000 7 H 2.155633 0.000000 8 H 3.402959 2.482690 0.000000 9 H 3.879005 4.300126 2.482684 0.000000 10 H 3.402949 4.965347 4.300119 2.482657 0.000000 11 H 2.155643 4.300119 4.965371 4.300128 2.482697 12 H 1.086344 2.482663 4.300128 4.965349 4.300125 11 12 11 H 0.000000 12 H 2.482676 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 -0.362341 -1.348497 0.000000 2 6 0 -1.349018 -0.360451 0.000004 3 6 0 -0.986663 0.988045 0.000001 4 6 0 0.362342 1.348496 0.000000 5 6 0 1.349017 0.360452 -0.000001 6 6 0 0.986663 -0.988046 -0.000004 7 1 0 -0.644235 -2.397630 -0.000002 8 1 0 -2.398541 -0.640882 0.000007 9 1 0 -1.754280 1.756751 0.000002 10 1 0 0.644232 2.397631 0.000002 11 1 0 2.398542 0.640878 -0.000003 12 1 0 1.754282 -1.756748 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6895277 5.6894607 2.8447471 ********************************************************************** 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 -0.43852 -0.41653 Alpha occ. eigenvalues -- -0.41652 -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 -- 0.16183 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46728 0.52700 Alpha virt. eigenvalues -- 0.54815 0.55035 0.56102 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62463 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84416 0.84417 0.92449 0.93694 Alpha virt. eigenvalues -- 0.93695 0.95832 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12954 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 1.81457 1.88184 1.92335 Alpha virt. eigenvalues -- 1.92335 1.96898 1.96898 1.97796 1.97797 Alpha virt. eigenvalues -- 2.02378 2.07400 2.07401 2.29635 2.29636 Alpha virt. eigenvalues -- 2.35629 2.35629 2.36676 2.41072 2.41473 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49443 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60001 2.65761 Alpha virt. eigenvalues -- 2.77146 2.81102 2.81102 3.04872 3.04873 Alpha virt. eigenvalues -- 3.19223 3.23463 3.24752 3.24752 3.39405 Alpha virt. eigenvalues -- 3.50854 3.50855 3.95210 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16188 4.43895 4.43895 4.83052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803300 0.549459 -0.035810 -0.040485 -0.035809 0.549470 2 C 0.549459 4.803301 0.549467 -0.035809 -0.040484 -0.035809 3 C -0.035810 0.549467 4.803312 0.549469 -0.035809 -0.040484 4 C -0.040485 -0.035809 0.549469 4.803301 0.549461 -0.035810 5 C -0.035809 -0.040484 -0.035809 0.549461 4.803301 0.549466 6 C 0.549470 -0.035809 -0.040484 -0.035810 0.549466 4.803313 7 H 0.368526 -0.042225 0.004823 0.000599 0.004823 -0.042224 8 H -0.042224 0.368527 -0.042224 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368529 -0.042223 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368526 -0.042225 0.004823 11 H 0.004823 0.000599 0.004823 -0.042224 0.368527 -0.042224 12 H -0.042223 0.004823 0.000599 0.004823 -0.042224 0.368529 7 8 9 10 11 12 1 C 0.368526 -0.042224 0.004823 0.000599 0.004823 -0.042223 2 C -0.042225 0.368527 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042224 0.368529 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042223 0.368526 -0.042224 0.004823 5 C 0.004823 0.000599 0.004823 -0.042225 0.368527 -0.042224 6 C -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368529 7 H 0.634477 -0.006445 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006445 0.634473 -0.006446 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006446 0.634471 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634477 -0.006445 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006445 0.634473 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634471 Mulliken atomic charges: 1 1 C -0.084449 2 C -0.084448 3 C -0.084470 4 C -0.084449 5 C -0.084448 6 C -0.084470 7 H 0.084455 8 H 0.084457 9 H 0.084456 10 H 0.084455 11 H 0.084457 12 H 0.084456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000005 2 C 0.000009 3 C -0.000014 4 C 0.000005 5 C 0.000009 6 C -0.000014 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.1703 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= -31.4727 YY= -31.4728 ZZ= -38.5349 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= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7401 YYYY= -270.7388 ZZZZ= -39.9046 XXXY= 0.0002 XXXZ= 0.0001 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0003 ZZZY= -0.0001 XXYY= -90.2468 XXZZ= -60.4288 YYZZ= -60.4284 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.032404146048D+02 E-N=-9.438487926426D+02 KE= 2.299422248374D+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 ahl10\\0,1\C,-1.0616314582,-0.9070131836,-0.0 000115603\C,0.2546875286,-1.3729199247,-0.0000153764\C,1.3163131372,-0 .465895937,-0.0000128742\C,1.0616313969,0.9070130748,-0.0000121653\C,- 0.2546858414,1.3729190047,-0.0000108559\C,-1.3163127215,0.4658938652,- 0.0000081351\H,-1.8875867719,-1.6126635625,-0.0000102751\H,0.452828413 2,-2.4410403932,-0.0000186559\H,2.3404075757,-0.8283522666,-0.00001345 08\H,1.8875898209,1.6126598832,-0.0000134046\H,-0.4528317619,2.4410384 266,-0.0000084156\H,-2.3404053176,0.8283550132,-0.0000068309\\Version= EM64L-G09RevC.01\State=1-A\HF=-232.2582048\RMSD=6.637e-09\RMSF=3.735e- 06\Dipole=0.0000007,-0.0000003,0.\Quadrupole=1.7501458,1.7502047,-3.50 03505,-0.0000403,-0.0000075,0.0000074\PG=C01 [X(C6H6)]\\@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 5 minutes 45.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 11:50:31 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 ahl10 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0616314582,-0.9070131836,-0.0000115603 C,0,0.2546875286,-1.3729199247,-0.0000153764 C,0,1.3163131372,-0.465895937,-0.0000128742 C,0,1.0616313969,0.9070130748,-0.0000121653 C,0,-0.2546858414,1.3729190047,-0.0000108559 C,0,-1.3163127215,0.4658938652,-0.0000081351 H,0,-1.8875867719,-1.6126635625,-0.0000102751 H,0,0.4528284132,-2.4410403932,-0.0000186559 H,0,2.3404075757,-0.8283522666,-0.0000134508 H,0,1.8875898209,1.6126598832,-0.0000134046 H,0,-0.4528317619,2.4410384266,-0.0000084156 H,0,-2.3404053176,0.8283550132,-0.0000068309 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 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) 1.3963 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) 1.3963 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) 120.0004 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9995 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9991 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0004 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0005 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0005 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.9995 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0004 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.9993 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0003 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9991 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0007 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.0003 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0005 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 119.9998 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.9997 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -180.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9998 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0002 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0003 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.9999 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9998 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.9998 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) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) -0.0002 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0002 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) 180.0 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 -1.061631 -0.907013 -0.000012 2 6 0 0.254688 -1.372920 -0.000015 3 6 0 1.316313 -0.465896 -0.000013 4 6 0 1.061631 0.907013 -0.000012 5 6 0 -0.254686 1.372919 -0.000011 6 6 0 -1.316313 0.465894 -0.000008 7 1 0 -1.887587 -1.612664 -0.000010 8 1 0 0.452828 -2.441040 -0.000019 9 1 0 2.340408 -0.828352 -0.000013 10 1 0 1.887590 1.612660 -0.000013 11 1 0 -0.452832 2.441038 -0.000008 12 1 0 -2.340405 0.828355 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396340 0.000000 3 C 2.418513 1.396331 0.000000 4 C 2.792658 2.418523 1.396332 0.000000 5 C 2.418523 2.792686 2.418528 1.396338 0.000000 6 C 1.396330 2.418528 2.792660 2.418513 1.396333 7 H 1.086345 2.155648 3.402947 3.879002 3.402950 8 H 2.155650 1.086343 2.155644 3.402955 3.879029 9 H 3.402948 2.155640 1.086344 2.155635 3.402955 10 H 3.879002 3.402948 2.155632 1.086345 2.155649 11 H 3.402953 3.879028 3.402961 2.155651 1.086343 12 H 2.155636 3.402957 3.879004 3.402946 2.155638 6 7 8 9 10 6 C 0.000000 7 H 2.155633 0.000000 8 H 3.402959 2.482690 0.000000 9 H 3.879005 4.300126 2.482684 0.000000 10 H 3.402949 4.965347 4.300119 2.482657 0.000000 11 H 2.155643 4.300119 4.965371 4.300128 2.482697 12 H 1.086344 2.482663 4.300128 4.965349 4.300125 11 12 11 H 0.000000 12 H 2.482676 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 -0.362341 -1.348497 0.000000 2 6 0 -1.349018 -0.360451 0.000004 3 6 0 -0.986664 0.988045 0.000001 4 6 0 0.362342 1.348496 0.000000 5 6 0 1.349017 0.360452 -0.000001 6 6 0 0.986663 -0.988046 -0.000004 7 1 0 -0.644235 -2.397630 -0.000002 8 1 0 -2.398541 -0.640882 0.000007 9 1 0 -1.754280 1.756751 0.000002 10 1 0 0.644232 2.397631 0.000002 11 1 0 2.398542 0.640878 -0.000003 12 1 0 1.754282 -1.756748 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6895277 5.6894607 2.8447471 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 203.2404146048 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) = -232.258204764 A.U. after 1 cycles Convg = 0.4194D-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 0.10767225D+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 4.51D+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 9.07D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 1.01D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.41D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.51D-08 5.48D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.08D-11 9.64D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.11D-15 1.61D-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 -0.43852 -0.41653 Alpha occ. eigenvalues -- -0.41652 -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 -- 0.16183 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46728 0.52700 Alpha virt. eigenvalues -- 0.54815 0.55035 0.56102 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62463 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84416 0.84417 0.92449 0.93694 Alpha virt. eigenvalues -- 0.93695 0.95832 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12954 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 1.81457 1.88184 1.92335 Alpha virt. eigenvalues -- 1.92335 1.96898 1.96898 1.97796 1.97797 Alpha virt. eigenvalues -- 2.02378 2.07400 2.07401 2.29635 2.29636 Alpha virt. eigenvalues -- 2.35629 2.35629 2.36676 2.41072 2.41473 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49443 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60001 2.65761 Alpha virt. eigenvalues -- 2.77146 2.81102 2.81102 3.04872 3.04873 Alpha virt. eigenvalues -- 3.19223 3.23463 3.24752 3.24752 3.39405 Alpha virt. eigenvalues -- 3.50854 3.50855 3.95210 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16188 4.43895 4.43895 4.83052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803300 0.549459 -0.035810 -0.040485 -0.035809 0.549470 2 C 0.549459 4.803301 0.549467 -0.035809 -0.040484 -0.035809 3 C -0.035810 0.549467 4.803314 0.549468 -0.035809 -0.040484 4 C -0.040485 -0.035809 0.549468 4.803300 0.549461 -0.035810 5 C -0.035809 -0.040484 -0.035809 0.549461 4.803301 0.549466 6 C 0.549470 -0.035809 -0.040484 -0.035810 0.549466 4.803312 7 H 0.368526 -0.042225 0.004823 0.000599 0.004823 -0.042224 8 H -0.042224 0.368527 -0.042224 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368529 -0.042223 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368526 -0.042225 0.004823 11 H 0.004823 0.000599 0.004823 -0.042224 0.368527 -0.042224 12 H -0.042223 0.004823 0.000599 0.004823 -0.042224 0.368529 7 8 9 10 11 12 1 C 0.368526 -0.042224 0.004823 0.000599 0.004823 -0.042223 2 C -0.042225 0.368527 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042224 0.368529 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042223 0.368526 -0.042224 0.004823 5 C 0.004823 0.000599 0.004823 -0.042225 0.368527 -0.042224 6 C -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368529 7 H 0.634477 -0.006445 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006445 0.634473 -0.006446 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006446 0.634471 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634477 -0.006445 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006445 0.634473 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634471 Mulliken atomic charges: 1 1 C -0.084449 2 C -0.084448 3 C -0.084471 4 C -0.084449 5 C -0.084448 6 C -0.084470 7 H 0.084455 8 H 0.084457 9 H 0.084457 10 H 0.084455 11 H 0.084457 12 H 0.084456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C 0.000009 3 C -0.000015 4 C 0.000006 5 C 0.000009 6 C -0.000014 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.015232 2 C -0.015231 3 C -0.015221 4 C -0.015232 5 C -0.015231 6 C -0.015220 7 H 0.015224 8 H 0.015228 9 H 0.015231 10 H 0.015224 11 H 0.015228 12 H 0.015230 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000008 2 C -0.000002 3 C 0.000010 4 C -0.000008 5 C -0.000002 6 C 0.000010 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): = 458.1703 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= -31.4727 YY= -31.4728 ZZ= -38.5349 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= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7401 YYYY= -270.7388 ZZZZ= -39.9046 XXXY= 0.0002 XXXZ= 0.0001 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0003 ZZZY= -0.0001 XXYY= -90.2468 XXZZ= -60.4288 YYZZ= -60.4284 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.032404146048D+02 E-N=-9.438487922594D+02 KE= 2.299422247930D+02 Exact polarizability: 71.792 0.000 71.792 0.000 0.000 21.426 Approx polarizability: 119.456 0.000 119.455 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 --- -0.0004 -0.0002 0.0004 1.2764 2.8520 9.2722 Low frequencies --- 414.5347 414.6189 621.0767 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 -- 414.5347 414.6189 621.0767 Red. masses -- 2.9448 2.9453 6.0750 Frc consts -- 0.2981 0.2983 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 0.21 0.00 0.00 0.12 0.03 0.34 0.00 2 6 0.00 0.00 -0.21 0.00 0.00 0.12 -0.30 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.24 -0.15 -0.07 0.00 4 6 0.00 0.00 0.21 0.00 0.00 0.12 -0.03 -0.34 0.00 5 6 0.00 0.00 -0.21 0.00 0.00 0.12 0.30 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.24 0.15 0.07 0.00 7 1 0.00 0.00 0.45 0.00 0.00 0.26 0.17 0.30 0.00 8 1 0.00 0.00 -0.45 0.00 0.00 0.26 -0.24 -0.21 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.52 0.12 0.19 0.00 10 1 0.00 0.00 0.45 0.00 0.00 0.26 -0.17 -0.30 0.00 11 1 0.00 0.00 -0.45 0.00 0.00 0.26 0.24 0.21 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.52 -0.12 -0.19 0.00 4 5 6 A A A Frequencies -- 621.0802 694.9007 718.3775 Red. masses -- 6.0748 1.0848 3.8775 Frc consts -- 1.3806 0.3086 1.1790 IR Inten -- 0.0000 74.2413 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.09 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.18 0.17 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.24 0.27 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.17 -0.09 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.18 -0.17 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.24 -0.27 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.17 0.18 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.26 -0.11 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.27 0.23 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.17 -0.18 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.26 0.11 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.27 -0.23 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 865.4016 865.4757 974.6412 Red. masses -- 1.2476 1.2476 1.3587 Frc consts -- 0.5505 0.5506 0.7605 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 0.04 0.00 0.00 -0.09 2 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.09 3 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 4 6 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.09 5 6 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.09 6 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 7 1 0.00 0.00 0.49 0.00 0.00 -0.30 0.00 0.00 0.48 8 1 0.00 0.00 0.50 0.00 0.00 0.27 0.00 0.00 -0.50 9 1 0.00 0.00 0.01 0.00 0.00 0.57 0.00 0.00 0.02 10 1 0.00 0.00 -0.49 0.00 0.00 0.30 0.00 0.00 0.48 11 1 0.00 0.00 -0.50 0.00 0.00 -0.27 0.00 0.00 -0.50 12 1 0.00 0.00 -0.01 0.00 0.00 -0.57 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 974.7617 1013.3383 1017.7970 Red. masses -- 1.3586 1.2230 6.5561 Frc consts -- 0.7606 0.7399 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 -0.05 0.00 0.00 -0.06 0.08 0.28 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 0.06 -0.28 -0.07 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 0.20 -0.21 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.06 0.08 0.28 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 -0.06 -0.28 -0.07 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 0.20 -0.21 0.00 7 1 0.00 0.00 0.30 0.00 0.00 0.40 0.07 0.28 0.00 8 1 0.00 0.00 0.27 0.00 0.00 -0.40 -0.28 -0.07 0.00 9 1 0.00 0.00 -0.57 0.00 0.00 0.40 0.20 -0.20 0.00 10 1 0.00 0.00 0.30 0.00 0.00 -0.40 0.07 0.28 0.00 11 1 0.00 0.00 0.27 0.00 0.00 0.40 -0.28 -0.07 0.00 12 1 0.00 0.00 -0.57 0.00 0.00 -0.40 0.20 -0.20 0.00 13 14 15 A A A Frequencies -- 1019.5261 1066.4306 1066.5337 Red. masses -- 6.0147 1.6869 1.6868 Frc consts -- 3.6835 1.1303 1.1305 IR Inten -- 0.0000 3.3880 3.3887 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.27 0.00 -0.08 -0.04 0.00 -0.02 0.11 0.00 2 6 0.27 0.07 0.00 0.04 0.08 0.00 0.11 -0.01 0.00 3 6 0.19 -0.19 0.00 0.08 -0.08 0.00 -0.06 -0.06 0.00 4 6 -0.07 -0.27 0.00 -0.08 -0.04 0.00 -0.02 0.11 0.00 5 6 -0.27 -0.07 0.00 0.04 0.08 0.00 0.11 -0.01 0.00 6 6 -0.19 0.19 0.00 0.08 -0.08 0.00 -0.06 -0.06 0.00 7 1 0.08 0.29 0.00 -0.47 0.06 0.00 -0.25 0.18 0.00 8 1 0.29 0.08 0.00 -0.07 0.48 0.00 0.17 -0.22 0.00 9 1 0.21 -0.21 0.00 0.10 -0.08 0.00 -0.38 -0.39 0.00 10 1 -0.08 -0.29 0.00 -0.47 0.06 0.00 -0.25 0.18 0.00 11 1 -0.29 -0.08 0.00 -0.07 0.48 0.00 0.17 -0.22 0.00 12 1 -0.21 0.21 0.00 0.10 -0.08 0.00 -0.38 -0.39 0.00 16 17 18 A A A Frequencies -- 1179.6324 1202.4802 1202.5292 Red. masses -- 1.0809 1.1345 1.1345 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 0.03 -0.01 0.00 0.05 -0.01 0.00 0.03 -0.01 0.00 2 6 -0.01 0.03 0.00 -0.01 0.05 0.00 0.01 -0.02 0.00 3 6 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.04 0.04 0.00 4 6 0.03 -0.01 0.00 -0.05 0.01 0.00 -0.03 0.01 0.00 5 6 -0.01 0.03 0.00 0.01 -0.05 0.00 -0.01 0.02 0.00 6 6 -0.02 -0.02 0.00 0.01 0.00 0.00 -0.04 -0.04 0.00 7 1 0.39 -0.11 0.00 0.45 -0.12 0.00 0.32 -0.09 0.00 8 1 -0.10 0.39 0.00 -0.13 0.51 0.00 0.06 -0.23 0.00 9 1 -0.29 -0.29 0.00 -0.04 -0.04 0.00 0.40 0.40 0.00 10 1 0.39 -0.11 0.00 -0.45 0.12 0.00 -0.32 0.09 0.00 11 1 -0.10 0.39 0.00 0.13 -0.51 0.00 -0.06 0.23 0.00 12 1 -0.29 -0.29 0.00 0.04 0.04 0.00 -0.40 -0.40 0.00 19 20 21 A A A Frequencies -- 1355.5299 1380.6742 1524.4267 Red. masses -- 6.6484 1.2476 2.0342 Frc consts -- 7.1976 1.4012 2.7852 IR Inten -- 0.0000 0.0000 6.6194 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.08 0.00 -0.06 0.02 0.00 -0.14 -0.01 0.00 2 6 -0.08 0.28 0.00 -0.02 0.06 0.00 0.01 0.14 0.00 3 6 -0.21 -0.21 0.00 0.04 0.04 0.00 0.07 -0.06 0.00 4 6 0.28 -0.08 0.00 0.06 -0.02 0.00 -0.14 -0.01 0.00 5 6 -0.08 0.28 0.00 0.02 -0.06 0.00 0.01 0.14 0.00 6 6 -0.21 -0.21 0.00 -0.04 -0.04 0.00 0.07 -0.06 0.00 7 1 -0.28 0.07 0.00 0.39 -0.10 0.00 0.43 -0.18 0.00 8 1 0.07 -0.28 0.00 0.10 -0.39 0.00 0.18 -0.44 0.00 9 1 0.20 0.20 0.00 -0.29 -0.29 0.00 0.07 -0.09 0.00 10 1 -0.28 0.07 0.00 -0.39 0.10 0.00 0.43 -0.18 0.00 11 1 0.07 -0.28 0.00 -0.10 0.39 0.00 0.18 -0.44 0.00 12 1 0.20 0.20 0.00 0.29 0.29 0.00 0.07 -0.09 0.00 22 23 24 A A A Frequencies -- 1524.5229 1652.6653 1652.7237 Red. masses -- 2.0344 5.3866 5.3867 Frc consts -- 2.7858 8.6683 8.6691 IR Inten -- 6.6198 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.00 0.25 -0.15 0.00 0.21 0.07 0.00 2 6 -0.10 0.05 0.00 -0.14 0.27 0.00 -0.09 -0.18 0.00 3 6 0.10 0.11 0.00 0.09 -0.12 0.00 0.24 0.23 0.00 4 6 0.05 -0.10 0.00 -0.25 0.15 0.00 -0.21 -0.07 0.00 5 6 -0.10 0.05 0.00 0.14 -0.27 0.00 0.09 0.18 0.00 6 6 0.10 0.11 0.00 -0.09 0.12 0.00 -0.24 -0.23 0.00 7 1 -0.30 -0.02 0.00 -0.36 0.00 0.00 -0.18 0.19 0.00 8 1 -0.03 -0.27 0.00 0.02 -0.38 0.00 -0.19 0.14 0.00 9 1 -0.38 -0.38 0.00 0.14 -0.10 0.00 -0.29 -0.30 0.00 10 1 -0.30 -0.02 0.00 0.36 0.00 0.00 0.18 -0.19 0.00 11 1 -0.03 -0.27 0.00 -0.02 0.38 0.00 0.19 -0.14 0.00 12 1 -0.38 -0.38 0.00 -0.14 0.10 0.00 0.29 0.30 0.00 25 26 27 A A A Frequencies -- 3171.7737 3181.3274 3181.3628 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4215 6.4853 6.4854 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 2 6 0.03 0.01 0.00 0.04 0.01 0.00 -0.03 -0.01 0.00 3 6 -0.02 0.02 0.00 0.00 -0.01 0.00 0.03 -0.03 0.00 4 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.00 0.02 0.00 5 6 0.03 0.01 0.00 -0.04 -0.01 0.00 0.03 0.01 0.00 6 6 -0.02 0.02 0.00 0.00 0.01 0.00 -0.03 0.03 0.00 7 1 0.11 0.39 0.00 0.14 0.52 0.00 0.05 0.21 0.00 8 1 -0.39 -0.11 0.00 -0.44 -0.12 0.00 0.34 0.09 0.00 9 1 0.29 -0.29 0.00 -0.06 0.06 0.00 -0.40 0.40 0.00 10 1 0.11 0.39 0.00 -0.14 -0.52 0.00 -0.05 -0.21 0.00 11 1 -0.39 -0.11 0.00 0.44 0.12 0.00 -0.34 -0.09 0.00 12 1 0.29 -0.29 0.00 0.06 -0.06 0.00 0.40 -0.40 0.00 28 29 30 A A A Frequencies -- 3196.9967 3197.0370 3207.6055 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5958 6.5960 6.6665 IR Inten -- 46.6160 46.6058 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 2 6 0.04 0.01 0.00 0.03 0.01 0.00 -0.04 -0.01 0.00 3 6 -0.01 0.00 0.00 0.04 -0.04 0.00 -0.03 0.03 0.00 4 6 0.01 0.05 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 5 6 0.04 0.01 0.00 0.03 0.01 0.00 0.04 0.01 0.00 6 6 -0.01 0.00 0.00 0.04 -0.04 0.00 0.03 -0.03 0.00 7 1 -0.14 -0.51 0.00 0.06 0.22 0.00 0.11 0.39 0.00 8 1 -0.45 -0.12 0.00 -0.33 -0.09 0.00 0.39 0.10 0.00 9 1 0.05 -0.04 0.00 -0.40 0.40 0.00 0.29 -0.29 0.00 10 1 -0.14 -0.51 0.00 0.06 0.22 0.00 -0.11 -0.39 0.00 11 1 -0.45 -0.12 0.00 -0.33 -0.09 0.00 -0.39 -0.10 0.00 12 1 0.05 -0.04 0.00 -0.40 0.40 0.00 -0.29 0.29 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 -- 317.20404 317.20778 634.41183 X 0.99913 -0.04174 0.00000 Y 0.04174 0.99913 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): 5.68953 5.68946 2.84475 Zero-point vibrational energy 264134.2 (Joules/Mol) 63.12958 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.42 596.54 893.59 893.59 999.81 (Kelvin) 1033.58 1245.12 1245.22 1402.29 1402.46 1457.97 1464.38 1466.87 1534.35 1534.50 1697.23 1730.10 1730.17 1950.30 1986.48 2193.31 2193.45 2377.81 2377.90 4563.47 4577.21 4577.27 4599.76 4599.82 4615.02 Zero-point correction= 0.100603 (Hartree/Particle) Thermal correction to Energy= 0.104992 Thermal correction to Enthalpy= 0.105936 Thermal correction to Gibbs Free Energy= 0.073142 Sum of electronic and zero-point Energies= -232.157601 Sum of electronic and thermal Energies= -232.153213 Sum of electronic and thermal Enthalpies= -232.152269 Sum of electronic and thermal Free Energies= -232.185063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.883 17.140 69.021 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.106 11.178 4.382 Vibration 1 0.778 1.439 0.911 Vibration 2 0.778 1.438 0.910 Q Log10(Q) Ln(Q) Total Bot 0.227654D-33 -33.642725 -77.465236 Total V=0 0.428077D+13 12.631522 29.085153 Vib (Bot) 0.928780D-46 -46.032087 -105.992798 Vib (Bot) 1 0.425345D+00 -0.371259 -0.854856 Vib (Bot) 2 0.425231D+00 -0.371375 -0.855122 Vib (V=0) 0.174646D+01 0.242159 0.557592 Vib (V=0) 1 0.115644D+01 0.063124 0.145349 Vib (V=0) 2 0.115637D+01 0.063097 0.145286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904427D+05 4.956373 11.412471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004245 -0.000006274 0.000000035 2 6 -0.000007509 0.000005179 0.000000255 3 6 0.000010287 -0.000004648 -0.000000283 4 6 -0.000003085 0.000004937 -0.000000012 5 6 0.000005737 -0.000005548 0.000000314 6 6 -0.000009663 0.000006352 -0.000000311 7 1 0.000000370 -0.000000682 -0.000000075 8 1 -0.000000222 -0.000000823 0.000000053 9 1 -0.000000222 -0.000000115 -0.000000041 10 1 -0.000000642 0.000000969 0.000000070 11 1 0.000000662 0.000000954 -0.000000098 12 1 0.000000041 -0.000000301 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010287 RMS 0.000003741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005164 RMS 0.000002047 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 0.02378 0.02379 Eigenvalues --- 0.02685 0.02830 0.02831 0.02888 0.10830 Eigenvalues --- 0.11339 0.11340 0.12106 0.12760 0.12761 Eigenvalues --- 0.19301 0.19496 0.19496 0.28722 0.35654 Eigenvalues --- 0.35655 0.35961 0.35975 0.35976 0.36174 Eigenvalues --- 0.41820 0.41829 0.47406 0.47409 0.51508 Angle between quadratic step and forces= 22.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001446 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 2.63870 0.00000 0.00000 -0.00001 -0.00001 2.63869 R2 2.63868 0.00000 0.00000 0.00001 0.00001 2.63869 R3 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R4 2.63868 0.00000 0.00000 0.00001 0.00001 2.63869 R5 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R6 2.63868 0.00000 0.00000 0.00001 0.00001 2.63869 R7 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R8 2.63870 0.00000 0.00000 0.00000 0.00000 2.63869 R9 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R10 2.63869 0.00000 0.00000 0.00001 0.00001 2.63869 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09441 A2 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09438 A3 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A4 2.09438 0.00000 0.00000 0.00003 0.00003 2.09441 A5 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A6 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09440 A7 2.09440 -0.00001 0.00000 -0.00003 -0.00003 2.09437 A8 2.09440 0.00000 0.00000 0.00001 0.00001 2.09441 A9 2.09439 0.00000 0.00000 0.00002 0.00002 2.09441 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09441 A11 2.09438 0.00000 0.00000 0.00001 0.00001 2.09440 A12 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A13 2.09438 0.00000 0.00000 0.00003 0.00003 2.09441 A14 2.09441 0.00000 0.00000 -0.00002 -0.00002 2.09438 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 -0.00001 0.00000 -0.00003 -0.00003 2.09437 A17 2.09439 0.00000 0.00000 0.00001 0.00001 2.09441 A18 2.09439 0.00000 0.00000 0.00002 0.00002 2.09441 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000035 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-5.496300D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3963 -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) 1.3963 -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) 1.3963 -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) 120.0004 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9995 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9991 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0004 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0005 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0005 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9995 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0004 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9993 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0003 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9991 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0007 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0003 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0005 -DE/DX = 0.0 ! ! A17 A(1,6,12) 119.9998 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9997 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9998 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0001 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9999 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9998 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9998 -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) 0.0001 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 179.9999 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0001 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -180.0 -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 ahl10\\0,1\C,-1.0616314582,-0.9070131836,-0.000011 5603\C,0.2546875286,-1.3729199247,-0.0000153764\C,1.3163131372,-0.4658 95937,-0.0000128742\C,1.0616313969,0.9070130748,-0.0000121653\C,-0.254 6858414,1.3729190047,-0.0000108559\C,-1.3163127215,0.4658938652,-0.000 0081351\H,-1.8875867719,-1.6126635625,-0.0000102751\H,0.4528284132,-2. 4410403932,-0.0000186559\H,2.3404075757,-0.8283522666,-0.0000134508\H, 1.8875898209,1.6126598832,-0.0000134046\H,-0.4528317619,2.4410384266,- 0.0000084156\H,-2.3404053176,0.8283550132,-0.0000068309\\Version=EM64L -G09RevC.01\State=1-A\HF=-232.2582048\RMSD=4.194e-09\RMSF=3.741e-06\Ze 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 9 minutes 22.2 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 11:52:58 2012.