Entering Link 1 = C:\G03W\l1.exe PID= 3232. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Mar-2011 ****************************************** %chk=F:\Mini Project\Benzene\pre-optimisation\pre opt.chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- pre optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06499 -0.90289 -0.00001 C -0.24957 -1.37362 -0.00007 C -1.31446 -0.47084 0.00006 C -1.06492 0.90298 -0.00001 C 0.24945 1.37364 -0.00006 C 1.3145 0.47074 0.00006 H 1.89326 -1.60538 0.00007 H -0.4435 -2.44224 -0.00008 H -2.33694 -0.83697 0.00015 H -1.89335 1.60526 -0.00001 H 0.44363 2.44221 -0.00002 H 2.3369 0.83712 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) 120.0079 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.008 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.988 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0039 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) 119.9971 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9935 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0094 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0084 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0014 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.9903 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9945 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0107 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.9948 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) 179.9899 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.002 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0055 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9973 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.9988 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) -179.9915 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0004 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) 179.9969 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) -179.9972 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -179.9999 estimate D2E/DX2 ! ! D24 D(11,5,6,12) -0.0081 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 1.064993 -0.902887 -0.000005 2 6 0 -0.249567 -1.373619 -0.000067 3 6 0 -1.314463 -0.470841 0.000055 4 6 0 -1.064917 0.902976 -0.000008 5 6 0 0.249451 1.373637 -0.000061 6 6 0 1.314504 0.470735 0.000056 7 1 0 1.893255 -1.605381 0.000066 8 1 0 -0.443500 -2.442242 -0.000077 9 1 0 -2.336938 -0.836968 0.000147 10 1 0 -1.893351 1.605258 -0.000009 11 1 0 0.443633 2.442209 -0.000015 12 1 0 2.336895 0.837116 0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396301 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792429 2.418198 1.396297 0.000000 5 C 2.418196 2.792210 2.418249 1.396096 0.000000 6 C 1.396099 2.418256 2.792496 2.418362 1.396270 7 H 1.086055 2.155319 3.402446 3.878484 3.402446 8 H 2.155264 1.086078 2.155226 3.402447 3.878287 9 H 3.402570 2.155252 1.086050 2.155329 3.402379 10 H 3.878478 3.402313 2.155295 1.086049 2.155284 11 H 3.402316 3.878282 3.402464 2.155217 1.086072 12 H 2.155306 3.402519 3.878552 3.402449 2.155291 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 3.878546 4.299418 2.482340 0.000000 10 H 3.402569 4.964533 4.299340 2.482184 0.000000 11 H 2.155255 4.299347 4.964360 4.299369 2.482334 12 H 1.086056 2.482460 4.299394 4.964602 4.299421 11 12 11 H 0.000000 12 H 2.482089 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 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 1.066236 -0.901418 -0.000005 2 6 0 -0.247674 -1.373962 -0.000067 3 6 0 -1.313813 -0.472652 0.000055 4 6 0 -1.066161 0.901507 -0.000008 5 6 0 0.247558 1.373980 -0.000061 6 6 0 1.313854 0.472546 0.000056 7 1 0 1.895466 -1.602770 0.000066 8 1 0 -0.440133 -2.442851 -0.000077 9 1 0 -2.335782 -0.840188 0.000147 10 1 0 -1.895562 1.602647 -0.000009 11 1 0 0.440267 2.442818 -0.000015 12 1 0 2.335739 0.840336 0.000060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912253 5.6904541 2.8454198 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2663355572 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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 integrals in memory in canonical form, NReq= 4255112. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -230.975728532 A.U. after 11 cycles Convg = 0.3444D-08 -V/T = 2.0090 S**2 = 0.0000 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12833 -10.12768 -10.12768 -10.12655 -10.12654 Alpha occ. eigenvalues -- -10.12549 -0.85615 -0.74641 -0.74639 -0.60469 Alpha occ. eigenvalues -- -0.60468 -0.52827 -0.45983 -0.45311 -0.42602 Alpha occ. eigenvalues -- -0.42599 -0.36666 -0.34596 -0.34592 -0.25129 Alpha occ. eigenvalues -- -0.25128 Alpha virt. eigenvalues -- 0.00546 0.00547 0.10573 0.16364 0.16365 Alpha virt. eigenvalues -- 0.16609 0.20639 0.20639 0.21220 0.32490 Alpha virt. eigenvalues -- 0.32492 0.33798 0.33801 0.57823 0.57881 Alpha virt. eigenvalues -- 0.66643 0.69056 0.69578 0.73923 0.73925 Alpha virt. eigenvalues -- 0.78724 0.78725 0.80488 0.80490 0.83248 Alpha virt. eigenvalues -- 0.83248 0.88353 0.90643 0.97047 1.00856 Alpha virt. eigenvalues -- 1.00859 1.10984 1.11385 1.11389 1.30178 Alpha virt. eigenvalues -- 1.30181 1.32717 1.45266 1.46639 1.46642 Alpha virt. eigenvalues -- 1.54662 1.54672 1.89037 1.89041 2.47475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139890 0.458142 -0.082017 -0.023127 -0.082059 0.458192 2 C 0.458142 5.139926 0.458213 -0.082058 -0.023132 -0.082046 3 C -0.082017 0.458213 5.139958 0.458117 -0.082047 -0.023119 4 C -0.023127 -0.082058 0.458117 5.139890 0.458216 -0.082017 5 C -0.082059 -0.023132 -0.082047 0.458216 5.139925 0.458140 6 C 0.458192 -0.082046 -0.023119 -0.082017 0.458140 5.139956 7 H 0.389832 -0.040304 0.003838 -0.000169 0.003840 -0.040304 8 H -0.040309 0.389834 -0.040307 0.003840 -0.000169 0.003840 9 H 0.003838 -0.040299 0.389844 -0.040298 0.003839 -0.000169 10 H -0.000169 0.003840 -0.040308 0.389834 -0.040301 0.003838 11 H 0.003841 -0.000169 0.003840 -0.040308 0.389835 -0.040309 12 H -0.040294 0.003839 -0.000169 0.003839 -0.040302 0.389844 7 8 9 10 11 12 1 C 0.389832 -0.040309 0.003838 -0.000169 0.003841 -0.040294 2 C -0.040304 0.389834 -0.040299 0.003840 -0.000169 0.003839 3 C 0.003838 -0.040307 0.389844 -0.040308 0.003840 -0.000169 4 C -0.000169 0.003840 -0.040298 0.389834 -0.040308 0.003839 5 C 0.003840 -0.000169 0.003839 -0.040301 0.389835 -0.040302 6 C -0.040304 0.003840 -0.000169 0.003838 -0.040309 0.389844 7 H 0.505042 -0.003736 -0.000051 0.000002 -0.000051 -0.003735 8 H -0.003736 0.505059 -0.003738 -0.000051 0.000002 -0.000051 9 H -0.000051 -0.003738 0.505012 -0.003735 -0.000051 0.000002 10 H 0.000002 -0.000051 -0.003735 0.505041 -0.003737 -0.000051 11 H -0.000051 0.000002 -0.000051 -0.003737 0.505059 -0.003738 12 H -0.003735 -0.000051 0.000002 -0.000051 -0.003738 0.505012 Mulliken atomic charges: 1 1 C -0.185758 2 C -0.185786 3 C -0.185843 4 C -0.185759 5 C -0.185786 6 C -0.185845 7 H 0.185796 8 H 0.185786 9 H 0.185806 10 H 0.185797 11 H 0.185786 12 H 0.185806 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000038 2 C 0.000000 3 C -0.000037 4 C 0.000038 5 C 0.000001 6 C -0.000039 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 Mulliken charges= 0.00000 Electronic spatial extent (au): = 458.6807 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= -31.1993 YY= -31.2010 ZZ= -39.8981 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9002 YY= 2.8985 ZZ= -5.7986 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0025 YYY= -0.0015 ZZZ= 0.0002 XYY= 0.0024 XXY= 0.0015 XXZ= 0.0010 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.0409 YYYY= -262.0275 ZZZZ= -41.4425 XXXY= 0.0021 XXXZ= -0.0007 YYYX= -0.0022 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.3429 XXZZ= -61.2217 YYZZ= -61.2165 XXYZ= -0.0009 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 2.032663355572D+02 E-N=-9.408858705805D+02 KE= 2.289229189745D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001637882 -0.001608500 0.000003052 2 6 -0.000333306 -0.002402095 0.000014976 3 6 -0.002245383 -0.000698101 -0.000011789 4 6 -0.001749536 0.001472036 0.000000317 5 6 0.000505674 0.002371075 0.000016284 6 6 0.002189417 0.000860149 -0.000016041 7 1 -0.000992193 0.000856375 -0.000003810 8 1 0.000231614 0.001305356 -0.000000480 9 1 0.001232543 0.000440369 -0.000002495 10 1 0.001002168 -0.000838496 0.000001278 11 1 -0.000248415 -0.001298148 -0.000004744 12 1 -0.001230464 -0.000460019 0.000003452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402095 RMS 0.001101621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001325733 RMS 0.000559193 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 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 0.35273 0.35273 0.35273 0.41956 Eigenvalues --- 0.41959 0.46241 0.46256 0.46260 0.46275 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.35424270D-05. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090773 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 0.00095 0.00000 0.00206 0.00206 2.64068 R2 2.63825 0.00112 0.00000 0.00242 0.00242 2.64067 R3 2.05235 -0.00131 0.00000 -0.00372 -0.00372 2.04863 R4 2.63819 0.00109 0.00000 0.00235 0.00235 2.64054 R5 2.05239 -0.00133 0.00000 -0.00376 -0.00376 2.04863 R6 2.63862 0.00103 0.00000 0.00224 0.00224 2.64086 R7 2.05234 -0.00131 0.00000 -0.00371 -0.00371 2.04863 R8 2.63824 0.00104 0.00000 0.00226 0.00226 2.64050 R9 2.05234 -0.00131 0.00000 -0.00370 -0.00370 2.04863 R10 2.63857 0.00100 0.00000 0.00216 0.00216 2.64072 R11 2.05238 -0.00132 0.00000 -0.00375 -0.00375 2.04863 R12 2.05235 -0.00131 0.00000 -0.00372 -0.00372 2.04863 A1 2.09435 0.00004 0.00000 0.00019 0.00019 2.09454 A2 2.09431 0.00000 0.00000 0.00006 0.00006 2.09436 A3 2.09453 -0.00005 0.00000 -0.00025 -0.00025 2.09428 A4 2.09453 -0.00006 0.00000 -0.00025 -0.00025 2.09428 A5 2.09419 0.00002 0.00000 0.00008 0.00008 2.09427 A6 2.09446 0.00003 0.00000 0.00017 0.00017 2.09464 A7 2.09430 0.00001 0.00000 0.00006 0.00006 2.09436 A8 2.09455 -0.00002 0.00000 -0.00011 -0.00011 2.09443 A9 2.09434 0.00001 0.00000 0.00006 0.00006 2.09439 A10 2.09434 0.00004 0.00000 0.00019 0.00019 2.09454 A11 2.09428 -0.00003 0.00000 -0.00012 -0.00012 2.09416 A12 2.09456 -0.00002 0.00000 -0.00007 -0.00007 2.09449 A13 2.09454 -0.00006 0.00000 -0.00026 -0.00026 2.09428 A14 2.09442 0.00000 0.00000 -0.00003 -0.00003 2.09439 A15 2.09423 0.00005 0.00000 0.00029 0.00029 2.09451 A16 2.09430 0.00001 0.00000 0.00007 0.00007 2.09436 A17 2.09458 -0.00001 0.00000 -0.00007 -0.00007 2.09451 A18 2.09430 0.00000 0.00000 0.00000 0.00000 2.09431 D1 -0.00010 0.00000 0.00000 0.00015 0.00015 0.00005 D2 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14156 D3 3.14142 0.00000 0.00000 0.00023 0.00023 -3.14154 D4 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D5 -0.00010 0.00000 0.00000 0.00013 0.00013 0.00003 D6 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D7 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14156 D8 0.00012 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D9 0.00020 -0.00001 0.00000 -0.00030 -0.00030 -0.00009 D10 -3.14144 0.00000 0.00000 -0.00018 -0.00018 3.14156 D11 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14158 D12 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D13 -0.00011 0.00000 0.00000 0.00016 0.00016 0.00005 D14 3.14149 0.00000 0.00000 0.00013 0.00013 -3.14156 D15 3.14154 0.00000 0.00000 0.00005 0.00005 3.14158 D16 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D17 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00003 D18 -3.14149 0.00000 0.00000 -0.00013 -0.00013 3.14156 D19 3.14150 0.00000 0.00000 0.00015 0.00015 -3.14154 D20 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D21 0.00019 -0.00001 0.00000 -0.00026 -0.00026 -0.00007 D22 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14156 D23 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D24 -0.00014 0.00000 0.00000 0.00017 0.00017 0.00003 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.002518 0.001800 NO RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-2.177121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065720 -0.903687 0.000016 2 6 0 -0.249806 -1.374951 0.000046 3 6 0 -1.315534 -0.471235 -0.000008 4 6 0 -1.065684 0.903730 0.000019 5 6 0 0.249749 1.374961 0.000036 6 6 0 1.315553 0.471180 -0.000010 7 1 0 1.892609 -1.604760 0.000011 8 1 0 -0.443336 -2.441626 0.000034 9 1 0 -2.336166 -0.836687 -0.000013 10 1 0 -1.892661 1.604700 0.000007 11 1 0 0.443411 2.441612 0.000030 12 1 0 2.336138 0.836757 -0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397390 0.000000 3 C 2.420204 1.397312 0.000000 4 C 2.794573 2.420340 1.397482 0.000000 5 C 2.420340 2.794919 2.420444 1.397291 0.000000 6 C 1.397382 2.420444 2.794775 2.420204 1.397411 7 H 1.084089 2.154705 3.402509 3.878663 3.402606 8 H 2.154648 1.084089 2.154802 3.402753 3.879008 9 H 3.402546 2.154675 1.084086 2.154803 3.402696 10 H 3.878663 3.402542 2.154665 1.084089 2.154692 11 H 3.402689 3.879008 3.402729 2.154634 1.084090 12 H 2.154788 3.402758 3.878860 3.402481 2.154689 6 7 8 9 10 6 C 0.000000 7 H 2.154651 0.000000 8 H 3.402665 2.481327 0.000000 9 H 3.878861 4.297962 2.481659 0.000000 10 H 3.402572 4.962752 4.298057 2.481344 0.000000 11 H 2.154816 4.298058 4.963097 4.298057 2.481462 12 H 1.084086 2.481477 4.298055 4.962947 4.297962 11 12 11 H 0.000000 12 H 2.481527 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 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 -0.449230 1.323103 -0.000001 2 6 0 -1.370629 0.272521 -0.000031 3 6 0 -0.921374 -1.050600 0.000023 4 6 0 0.449285 -1.323085 -0.000004 5 6 0 1.370618 -0.272577 -0.000021 6 6 0 0.921331 1.050638 0.000025 7 1 0 -0.797699 2.349660 0.000004 8 1 0 -2.433854 0.484189 -0.000019 9 1 0 -1.636069 -1.865741 0.000028 10 1 0 0.797625 -2.349685 0.000008 11 1 0 2.433869 -0.484113 -0.000015 12 1 0 1.636126 1.865691 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6844877 5.6833924 2.8419700 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1751849424 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 4255112. SCF Done: E(RB+HF-LYP) = -230.975759694 A.U. after 12 cycles Convg = 0.7542D-08 -V/T = 2.0090 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012361 0.000063185 0.000000687 2 6 0.000071442 0.000092451 -0.000008286 3 6 0.000137864 -0.000008866 0.000007721 4 6 -0.000043125 -0.000128668 -0.000001698 5 6 0.000011971 -0.000107018 -0.000005704 6 6 -0.000166206 0.000088889 0.000005545 7 1 0.000013345 -0.000012626 0.000000087 8 1 -0.000022511 -0.000005132 0.000001546 9 1 -0.000015862 0.000007209 -0.000000868 10 1 -0.000006972 0.000020128 0.000000520 11 1 0.000013009 0.000006500 0.000001002 12 1 0.000019406 -0.000016050 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166206 RMS 0.000054030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126689 RMS 0.000033431 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.43D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.02138 0.02138 0.02139 0.02139 0.02139 Eigenvalues --- 0.02139 0.02139 0.02140 0.02140 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.21992 0.22000 0.22016 0.34919 0.35270 Eigenvalues --- 0.35272 0.35273 0.35273 0.35284 0.41962 Eigenvalues --- 0.41965 0.46167 0.46256 0.46259 0.48314 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44426126D-07. Quartic linear search produced a step of -0.01168. Iteration 1 RMS(Cart)= 0.00011091 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64068 -0.00007 -0.00002 -0.00009 -0.00012 2.64057 R2 2.64067 -0.00006 -0.00003 -0.00005 -0.00008 2.64059 R3 2.04863 0.00002 0.00004 -0.00009 -0.00004 2.04859 R4 2.64054 -0.00008 -0.00003 -0.00010 -0.00013 2.64041 R5 2.04863 0.00001 0.00004 -0.00011 -0.00007 2.04856 R6 2.64086 -0.00010 -0.00003 -0.00015 -0.00018 2.64068 R7 2.04863 0.00001 0.00004 -0.00010 -0.00006 2.04857 R8 2.64050 -0.00003 -0.00003 0.00000 -0.00002 2.64047 R9 2.04863 0.00002 0.00004 -0.00009 -0.00004 2.04859 R10 2.64072 -0.00013 -0.00003 -0.00020 -0.00023 2.64050 R11 2.04863 0.00001 0.00004 -0.00011 -0.00007 2.04856 R12 2.04863 0.00001 0.00004 -0.00010 -0.00006 2.04857 A1 2.09454 -0.00002 0.00000 -0.00010 -0.00010 2.09444 A2 2.09436 -0.00001 0.00000 -0.00006 -0.00006 2.09430 A3 2.09428 0.00003 0.00000 0.00016 0.00016 2.09444 A4 2.09428 0.00001 0.00000 0.00002 0.00003 2.09431 A5 2.09427 0.00004 0.00000 0.00023 0.00023 2.09450 A6 2.09464 -0.00004 0.00000 -0.00025 -0.00026 2.09438 A7 2.09436 0.00002 0.00000 0.00008 0.00007 2.09444 A8 2.09443 0.00002 0.00000 0.00014 0.00015 2.09458 A9 2.09439 -0.00004 0.00000 -0.00022 -0.00022 2.09417 A10 2.09454 -0.00002 0.00000 -0.00010 -0.00010 2.09444 A11 2.09416 0.00004 0.00000 0.00023 0.00023 2.09439 A12 2.09449 -0.00002 0.00000 -0.00013 -0.00013 2.09436 A13 2.09428 0.00001 0.00000 0.00002 0.00003 2.09431 A14 2.09439 0.00003 0.00000 0.00016 0.00016 2.09455 A15 2.09451 -0.00003 0.00000 -0.00019 -0.00019 2.09432 A16 2.09436 0.00002 0.00000 0.00008 0.00007 2.09444 A17 2.09451 -0.00005 0.00000 -0.00029 -0.00029 2.09423 A18 2.09431 0.00003 0.00000 0.00021 0.00021 2.09452 D1 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 D2 3.14156 0.00000 0.00000 0.00001 0.00002 3.14157 D3 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D4 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D5 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D8 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D9 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D10 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D11 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D12 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D13 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00004 D14 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D15 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D16 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D17 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D18 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14156 D19 -3.14154 0.00000 0.00000 -0.00001 -0.00002 -3.14156 D20 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D21 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00007 D22 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D23 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-8.010175D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3974 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0841 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3973 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0841 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3975 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0841 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0841 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3974 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0841 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0082 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9981 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9937 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9935 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9927 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0138 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9982 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0021 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9997 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0082 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9865 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0053 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9935 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9997 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0067 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9982 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0068 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.995 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0028 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9981 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9971 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.002 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9994 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9981 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0053 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9983 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9994 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0029 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.003 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9982 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -180.0005 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0017 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0017 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 179.9983 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.9971 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0005 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0042 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 179.9984 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -180.0008 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065720 -0.903687 0.000016 2 6 0 -0.249806 -1.374951 0.000046 3 6 0 -1.315534 -0.471235 -0.000008 4 6 0 -1.065684 0.903730 0.000019 5 6 0 0.249749 1.374961 0.000036 6 6 0 1.315553 0.471180 -0.000010 7 1 0 1.892609 -1.604760 0.000011 8 1 0 -0.443336 -2.441626 0.000034 9 1 0 -2.336166 -0.836687 -0.000013 10 1 0 -1.892661 1.604700 0.000007 11 1 0 0.443411 2.441612 0.000030 12 1 0 2.336138 0.836757 -0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397390 0.000000 3 C 2.420204 1.397312 0.000000 4 C 2.794573 2.420340 1.397482 0.000000 5 C 2.420340 2.794919 2.420444 1.397291 0.000000 6 C 1.397382 2.420444 2.794775 2.420204 1.397411 7 H 1.084089 2.154705 3.402509 3.878663 3.402606 8 H 2.154648 1.084089 2.154802 3.402753 3.879008 9 H 3.402546 2.154675 1.084086 2.154803 3.402696 10 H 3.878663 3.402542 2.154665 1.084089 2.154692 11 H 3.402689 3.879008 3.402729 2.154634 1.084090 12 H 2.154788 3.402758 3.878860 3.402481 2.154689 6 7 8 9 10 6 C 0.000000 7 H 2.154651 0.000000 8 H 3.402665 2.481327 0.000000 9 H 3.878861 4.297962 2.481659 0.000000 10 H 3.402572 4.962752 4.298057 2.481344 0.000000 11 H 2.154816 4.298058 4.963097 4.298057 2.481462 12 H 1.084086 2.481477 4.298055 4.962947 4.297962 11 12 11 H 0.000000 12 H 2.481527 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 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 -0.449230 1.323103 -0.000001 2 6 0 -1.370629 0.272521 -0.000031 3 6 0 -0.921374 -1.050600 0.000023 4 6 0 0.449285 -1.323085 -0.000004 5 6 0 1.370618 -0.272577 -0.000021 6 6 0 0.921331 1.050638 0.000025 7 1 0 -0.797699 2.349660 0.000004 8 1 0 -2.433854 0.484189 -0.000019 9 1 0 -1.636069 -1.865741 0.000028 10 1 0 0.797625 -2.349685 0.000008 11 1 0 2.433869 -0.484113 -0.000015 12 1 0 1.636126 1.865691 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6844877 5.6833924 2.8419700 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12835 -10.12770 -10.12770 -10.12656 -10.12656 Alpha occ. eigenvalues -- -10.12551 -0.85547 -0.74621 -0.74618 -0.60480 Alpha occ. eigenvalues -- -0.60479 -0.52836 -0.46068 -0.45269 -0.42616 Alpha occ. eigenvalues -- -0.42611 -0.36618 -0.34617 -0.34615 -0.25107 Alpha occ. eigenvalues -- -0.25104 Alpha virt. eigenvalues -- 0.00523 0.00525 0.10655 0.16434 0.16435 Alpha virt. eigenvalues -- 0.16549 0.20655 0.20656 0.21261 0.32453 Alpha virt. eigenvalues -- 0.32457 0.33716 0.33719 0.57680 0.57755 Alpha virt. eigenvalues -- 0.66728 0.68938 0.69598 0.73889 0.73894 Alpha virt. eigenvalues -- 0.78733 0.78734 0.80466 0.80470 0.83243 Alpha virt. eigenvalues -- 0.83244 0.88415 0.90636 0.97134 1.01020 Alpha virt. eigenvalues -- 1.01021 1.10902 1.11528 1.11532 1.30078 Alpha virt. eigenvalues -- 1.30084 1.32885 1.45206 1.46566 1.46572 Alpha virt. eigenvalues -- 1.54642 1.54654 1.89006 1.89011 2.47419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139424 0.457913 -0.081512 -0.023084 -0.081481 0.457995 2 C 0.457913 5.139481 0.457917 -0.081481 -0.023077 -0.081450 3 C -0.081512 0.457917 5.139419 0.457958 -0.081450 -0.023084 4 C -0.023084 -0.081481 0.457958 5.139424 0.457950 -0.081512 5 C -0.081481 -0.023077 -0.081450 0.457950 5.139480 0.457880 6 C 0.457995 -0.081450 -0.023084 -0.081512 0.457880 5.139419 7 H 0.390022 -0.040390 0.003831 -0.000167 0.003831 -0.040395 8 H -0.040394 0.390031 -0.040372 0.003828 -0.000168 0.003829 9 H 0.003831 -0.040396 0.390021 -0.040378 0.003828 -0.000167 10 H -0.000167 0.003831 -0.040397 0.390022 -0.040388 0.003831 11 H 0.003828 -0.000168 0.003829 -0.040393 0.390031 -0.040373 12 H -0.040376 0.003828 -0.000167 0.003831 -0.040397 0.390022 7 8 9 10 11 12 1 C 0.390022 -0.040394 0.003831 -0.000167 0.003828 -0.040376 2 C -0.040390 0.390031 -0.040396 0.003831 -0.000168 0.003828 3 C 0.003831 -0.040372 0.390021 -0.040397 0.003829 -0.000167 4 C -0.000167 0.003828 -0.040378 0.390022 -0.040393 0.003831 5 C 0.003831 -0.000168 0.003828 -0.040388 0.390031 -0.040397 6 C -0.040395 0.003829 -0.000167 0.003831 -0.040373 0.390022 7 H 0.504792 -0.003716 -0.000051 0.000002 -0.000051 -0.003716 8 H -0.003716 0.504762 -0.003713 -0.000051 0.000002 -0.000051 9 H -0.000051 -0.003713 0.504782 -0.003715 -0.000051 0.000002 10 H 0.000002 -0.000051 -0.003715 0.504792 -0.003716 -0.000051 11 H -0.000051 0.000002 -0.000051 -0.003716 0.504762 -0.003713 12 H -0.003716 -0.000051 0.000002 -0.000051 -0.003713 0.504782 Mulliken atomic charges: 1 1 C -0.185997 2 C -0.186039 3 C -0.185994 4 C -0.185997 5 C -0.186039 6 C -0.185993 7 H 0.186009 8 H 0.186013 9 H 0.186008 10 H 0.186009 11 H 0.186013 12 H 0.186008 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000012 2 C -0.000026 3 C 0.000014 4 C 0.000012 5 C -0.000026 6 C 0.000014 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 Mulliken charges= 0.00000 Electronic spatial extent (au): = 459.0069 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= -31.1867 YY= -31.1883 ZZ= -39.8998 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9049 YY= 2.9033 ZZ= -5.8082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0012 ZZZ= 0.0000 XYY= -0.0008 XXY= 0.0012 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.1996 YYYY= -262.1700 ZZZZ= -41.4509 XXXY= -0.0031 XXXZ= -0.0002 YYYX= 0.0031 YYYZ= -0.0001 ZZZX= -0.0003 ZZZY= -0.0001 XXYY= -87.3946 XXZZ= -61.2453 YYZZ= -61.2377 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.031751849424D+02 E-N=-9.407025102429D+02 KE= 2.289210645953D+02 1|1|UNPC-UNK|FOpt|RB3LYP|3-21G|C6H6|PCUSER|10-Mar-2011|0||# opt b3lyp/ 3-21g geom=connectivity||pre optimisation||0,1|C,1.0657202185,-0.90368 7207,0.0000155108|C,-0.2498057551,-1.3749514164,0.0000455607|C,-1.3155 344097,-0.471234964,-0.0000083318|C,-1.0656836816,0.9037302761,0.00001 89226|C,0.2497489695,1.3749606007,0.0000362195|C,1.3155525871,0.471179 9386,-0.0000102047|H,1.8926094748,-1.6047602459,0.0000105304|H,-0.4433 359445,-2.4416261907,0.0000341831|H,-2.3361656473,-0.8366871484,-0.000 0133804|H,-1.8926605259,1.6047000777,0.0000069296|H,0.4434112544,2.441 6118881,0.0000298207|H,2.3361384598,0.8367573911,-0.0000237605||Versio n=IA32W-G03RevE.01|State=1-A|HF=-230.9757597|RMSD=7.542e-009|RMSF=5.40 3e-005|Thermal=0.|Dipole=0.,-0.0000003,-0.0000138|PG=C01 [X(C6H6)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 13:00:45 2011.