Entering Link 1 = C:\G09W\l1.exe PID= 2528. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\cjl10\3rdyearlab\reactantiCL.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.06975 -0.4173 -0.24637 C -3.57089 0.8375 -0.30102 C 1.33647 1.05469 0.02692 C 0.21844 0.72697 0.71861 C -0.49712 -0.60695 0.43603 C -1.60261 -0.67675 -0.63433 H -3.69267 -1.22914 0.06597 H -3.97931 1.82982 -0.34071 H 2.2202 1.31323 -0.52013 H -0.16687 1.39448 1.46051 H -0.2263 -1.48557 0.98321 H -1.34972 -0.90578 -1.64875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3523 estimate D2E/DX2 ! ! R2 R(1,6) 1.5396 estimate D2E/DX2 ! ! R3 R(1,7) 1.0699 estimate D2E/DX2 ! ! R4 R(2,8) 1.0738 estimate D2E/DX2 ! ! R5 R(3,4) 1.3549 estimate D2E/DX2 ! ! R6 R(3,9) 1.071 estimate D2E/DX2 ! ! R7 R(4,5) 1.5399 estimate D2E/DX2 ! ! R8 R(4,10) 1.0698 estimate D2E/DX2 ! ! R9 R(5,6) 1.5403 estimate D2E/DX2 ! ! R10 R(5,11) 1.0699 estimate D2E/DX2 ! ! R11 R(6,12) 1.0703 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9566 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0093 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0341 estimate D2E/DX2 ! ! A4 A(3,4,5) 119.9525 estimate D2E/DX2 ! ! A5 A(3,4,10) 120.0205 estimate D2E/DX2 ! ! A6 A(5,4,10) 120.027 estimate D2E/DX2 ! ! A7 A(4,5,6) 120.0182 estimate D2E/DX2 ! ! A8 A(4,5,11) 119.993 estimate D2E/DX2 ! ! A9 A(6,5,11) 119.9888 estimate D2E/DX2 ! ! A10 A(1,6,5) 120.0781 estimate D2E/DX2 ! ! A11 A(1,6,12) 120.0046 estimate D2E/DX2 ! ! A12 A(5,6,12) 119.9173 estimate D2E/DX2 ! ! A13 L(1,2,8,3,-1) 180.5878 estimate D2E/DX2 ! ! A14 L(4,3,9,12,-1) 179.9738 estimate D2E/DX2 ! ! A15 L(1,2,8,3,-2) 180.2465 estimate D2E/DX2 ! ! A16 L(4,3,9,12,-2) 180.02 estimate D2E/DX2 ! ! D1 D(2,1,6,5) 90.1331 estimate D2E/DX2 ! ! D2 D(2,1,6,12) -89.856 estimate D2E/DX2 ! ! D3 D(7,1,6,5) -89.8881 estimate D2E/DX2 ! ! D4 D(7,1,6,12) 90.1228 estimate D2E/DX2 ! ! D5 D(3,4,5,6) -89.8973 estimate D2E/DX2 ! ! D6 D(3,4,5,11) 90.0957 estimate D2E/DX2 ! ! D7 D(10,4,5,6) 90.1033 estimate D2E/DX2 ! ! D8 D(10,4,5,11) -89.9038 estimate D2E/DX2 ! ! D9 D(4,5,6,1) -89.9899 estimate D2E/DX2 ! ! D10 D(4,5,6,12) 89.9992 estimate D2E/DX2 ! ! D11 D(11,5,6,1) 90.0171 estimate D2E/DX2 ! ! D12 D(11,5,6,12) -89.9937 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 49 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.069750 -0.417297 -0.246368 2 6 0 -3.570892 0.837500 -0.301021 3 6 0 1.336468 1.054690 0.026919 4 6 0 0.218437 0.726972 0.718607 5 6 0 -0.497124 -0.606947 0.436029 6 6 0 -1.602609 -0.676753 -0.634326 7 1 0 -3.692668 -1.229138 0.065970 8 1 0 -3.979315 1.829817 -0.340705 9 1 0 2.220196 1.313233 -0.520133 10 1 0 -0.166866 1.394484 1.460510 11 1 0 -0.226304 -1.485568 0.983215 12 1 0 -1.349723 -0.905775 -1.648747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352274 0.000000 3 C 4.653622 4.923099 0.000000 4 C 3.612853 3.925669 1.354927 0.000000 5 C 2.668340 3.475301 2.508081 1.539876 0.000000 6 C 1.539589 2.505632 3.474668 2.667786 1.540334 7 H 1.069891 2.102500 5.523550 4.421430 3.276517 8 H 2.426051 1.073814 5.384563 4.467608 4.320507 9 H 5.572541 5.814726 1.071020 2.425946 3.461959 10 H 3.823966 3.873062 2.104913 1.069789 2.272522 11 H 3.276929 4.269915 3.132039 2.272256 1.069921 12 H 2.272393 3.128732 3.723829 3.275570 2.272117 6 7 8 9 10 6 C 0.000000 7 H 2.272420 0.000000 8 H 3.466675 3.099154 0.000000 9 H 4.311255 6.462904 6.223583 0.000000 10 H 3.277150 4.610793 4.238944 3.102839 0.000000 11 H 2.272627 3.594826 5.179732 4.009825 2.919938 12 H 1.070258 2.921337 4.013625 4.352251 4.044480 11 12 11 H 0.000000 12 H 2.919838 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 1.952302 -0.274071 -0.059472 2 6 0 2.260532 1.038764 0.041039 3 6 0 -2.617679 0.477670 0.394793 4 6 0 -1.576620 0.384009 -0.467327 5 6 0 -0.634023 -0.832083 -0.405286 6 6 0 0.614184 -0.794349 0.496482 7 1 0 2.638168 -0.950647 -0.524768 8 1 0 2.515605 2.079188 0.115413 9 1 0 -3.440443 0.551194 1.076509 10 1 0 -1.409665 1.154381 -1.190586 11 1 0 -0.846193 -1.703546 -0.988610 12 1 0 0.550355 -1.130211 1.510669 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2831111 1.8548052 1.6723861 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 173.8247286471 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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) 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=3277506. SCF Done: E(RHF) = -228.897507821 A.U. after 24 cycles Convg = 0.3638D-08 -V/T = 2.0066 ********************************************************************** 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 -- -11.23384 -11.22961 -11.22571 -11.22267 -11.19999 Alpha occ. eigenvalues -- -11.19475 -1.06606 -1.03733 -0.92657 -0.82068 Alpha occ. eigenvalues -- -0.76798 -0.73788 -0.64031 -0.63800 -0.58240 Alpha occ. eigenvalues -- -0.57708 -0.54995 -0.38787 -0.37090 -0.22862 Alpha occ. eigenvalues -- -0.22635 Alpha virt. eigenvalues -- 0.04270 0.04583 0.15642 0.17778 0.26957 Alpha virt. eigenvalues -- 0.27369 0.32400 0.35030 0.35941 0.36668 Alpha virt. eigenvalues -- 0.48702 0.50605 0.51844 0.58538 0.59360 Alpha virt. eigenvalues -- 0.93376 0.95005 0.95603 0.97334 0.98564 Alpha virt. eigenvalues -- 0.99558 1.04066 1.04268 1.05265 1.07088 Alpha virt. eigenvalues -- 1.11256 1.12138 1.14092 1.18360 1.23955 Alpha virt. eigenvalues -- 1.26498 1.28514 1.28671 1.31531 1.32932 Alpha virt. eigenvalues -- 1.35784 1.36125 1.37309 1.38700 1.58573 Alpha virt. eigenvalues -- 1.63668 1.81040 1.94315 2.09939 2.20668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090516 0.616332 0.000225 0.002678 -0.078180 0.257729 2 C 0.616332 5.425951 -0.000043 -0.000642 -0.005868 -0.014291 3 C 0.000225 -0.000043 5.427204 0.608861 -0.013706 -0.004711 4 C 0.002678 -0.000642 0.608861 5.091556 0.255258 -0.076072 5 C -0.078180 -0.005868 -0.013706 0.255258 5.480776 0.405846 6 C 0.257729 -0.014291 -0.004711 -0.076072 0.405846 5.451912 7 H 0.405195 -0.107496 -0.000003 -0.000170 -0.001466 -0.084242 8 H -0.009352 0.353586 0.000000 0.000007 -0.000019 0.000218 9 H 0.000001 0.000000 0.353283 -0.009101 0.000281 -0.000007 10 H 0.000913 0.000918 -0.105298 0.402068 -0.084649 -0.001123 11 H 0.001259 0.000204 -0.001356 -0.044121 0.393575 -0.040433 12 H -0.044958 -0.001655 -0.000893 0.000906 -0.041924 0.393137 7 8 9 10 11 12 1 C 0.405195 -0.009352 0.000001 0.000913 0.001259 -0.044958 2 C -0.107496 0.353586 0.000000 0.000918 0.000204 -0.001655 3 C -0.000003 0.000000 0.353283 -0.105298 -0.001356 -0.000893 4 C -0.000170 0.000007 -0.009101 0.402068 -0.044121 0.000906 5 C -0.001466 -0.000019 0.000281 -0.084649 0.393575 -0.041924 6 C -0.084242 0.000218 -0.000007 -0.001123 -0.040433 0.393137 7 H 0.572732 0.000707 0.000000 0.000003 0.000571 -0.000084 8 H 0.000707 0.317599 0.000000 0.000006 0.000001 -0.000006 9 H 0.000000 0.000000 0.316450 0.000741 -0.000006 -0.000001 10 H 0.000003 0.000006 0.000741 0.570217 -0.000166 -0.000169 11 H 0.000571 0.000001 -0.000006 -0.000166 0.439847 0.000971 12 H -0.000084 -0.000006 -0.000001 -0.000169 0.000971 0.448697 Mulliken atomic charges: 1 1 C -0.242358 2 C -0.266997 3 C -0.263566 4 C -0.231227 5 C -0.309925 6 C -0.287964 7 H 0.214253 8 H 0.337253 9 H 0.338360 10 H 0.216539 11 H 0.249652 12 H 0.245979 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028105 2 C 0.070256 3 C 0.074793 4 C -0.014688 5 C -0.060273 6 C -0.041984 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 724.2787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6530 Y= 1.1877 Z= 0.6805 Tot= 1.5166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4472 YY= -34.1462 ZZ= -37.3320 XY= 2.0211 XZ= -3.2015 YZ= 0.6100 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8613 YY= 0.1623 ZZ= -3.0235 XY= 2.0211 XZ= -3.2015 YZ= 0.6100 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.8503 YYY= 9.3622 ZZZ= 2.6752 XYY= 10.2619 XXY= 12.0614 XXZ= 12.1158 XZZ= -5.3240 YZZ= -1.7827 YYZ= -1.7183 XYZ= -1.1788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -705.1358 YYYY= -156.0958 ZZZZ= -87.8781 XXXY= -0.6283 XXXZ= -65.4038 YYYX= 29.0314 YYYZ= 4.5181 ZZZX= -4.9383 ZZZY= -2.3258 XXYY= -133.8724 XXZZ= -138.0071 YYZZ= -40.7426 XXYZ= 11.7297 YYXZ= 2.8209 ZZXY= -4.4998 N-N= 1.738247286471D+02 E-N=-8.791128689271D+02 KE= 2.273975291373D+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 -0.061571288 0.066117538 0.009593290 2 6 0.072110583 -0.089570823 -0.005808355 3 6 -0.096183006 -0.056737981 0.042152173 4 6 0.073114680 0.048216218 -0.025293347 5 6 -0.019838346 0.024194687 -0.061183340 6 6 0.036677176 0.027437894 0.041467218 7 1 -0.000770957 -0.010598260 0.000749548 8 1 0.016156613 -0.009160534 -0.003218007 9 1 -0.010807709 -0.013214012 -0.000037532 10 1 -0.007472842 0.002490891 0.007221864 11 1 0.007051552 0.001150859 -0.000788459 12 1 -0.008466456 0.009673524 -0.004855052 ------------------------------------------------------------------- Cartesian Forces: Max 0.096183006 RMS 0.038630555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.126703852 RMS 0.040899424 Search for a local minimum. Step number 1 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00232 0.00235 0.00237 0.00238 0.00238 Eigenvalues --- 0.00242 0.00242 0.00449 0.00449 0.00486 Eigenvalues --- 0.00486 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.28489 Eigenvalues --- 0.28530 0.28555 0.36752 0.37102 0.37198 Eigenvalues --- 0.37240 0.37244 0.37257 0.53986 0.54540 RFO step: Lambda=-1.41975748D-01 EMin= 2.32401817D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.16138139 RMS(Int)= 0.00640452 Iteration 2 RMS(Cart)= 0.00734842 RMS(Int)= 0.00008235 Iteration 3 RMS(Cart)= 0.00001159 RMS(Int)= 0.00008185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55543 -0.12396 0.00000 -0.09092 -0.09092 2.46451 R2 2.90940 -0.03166 0.00000 -0.03733 -0.03733 2.87207 R3 2.02180 0.00871 0.00000 0.00854 0.00854 2.03034 R4 2.02921 -0.01449 0.00000 -0.01434 -0.01434 2.01487 R5 2.56044 -0.12670 0.00000 -0.09369 -0.09369 2.46675 R6 2.02393 -0.01209 0.00000 -0.01188 -0.01188 2.01205 R7 2.90994 -0.03147 0.00000 -0.03714 -0.03714 2.87281 R8 2.02161 0.00925 0.00000 0.00907 0.00907 2.03068 R9 2.91081 -0.06493 0.00000 -0.07669 -0.07669 2.83412 R10 2.02186 0.00044 0.00000 0.00043 0.00043 2.02228 R11 2.02249 0.00053 0.00000 0.00052 0.00052 2.02302 A1 2.09364 -0.09310 0.00000 -0.12967 -0.12967 1.96396 A2 2.09456 0.05265 0.00000 0.07502 0.07502 2.16957 A3 2.09499 0.04045 0.00000 0.05466 0.05466 2.14965 A4 2.09357 -0.09014 0.00000 -0.12555 -0.12555 1.96802 A5 2.09475 0.05046 0.00000 0.07178 0.07178 2.16653 A6 2.09487 0.03968 0.00000 0.05377 0.05377 2.14863 A7 2.09471 0.00091 0.00000 0.00126 0.00123 2.09594 A8 2.09427 -0.00553 0.00000 -0.00910 -0.00914 2.08514 A9 2.09420 0.00462 0.00000 0.00784 0.00780 2.10200 A10 2.09576 -0.01046 0.00000 -0.01457 -0.01471 2.08105 A11 2.09448 -0.00498 0.00000 -0.00976 -0.00989 2.08459 A12 2.09295 0.01543 0.00000 0.02432 0.02418 2.11713 A13 3.15185 -0.02277 0.00000 -0.07836 -0.07836 3.07349 A14 3.14114 -0.02050 0.00000 -0.07040 -0.07040 3.07074 A15 3.14590 -0.00841 0.00000 -0.02895 -0.02895 3.11695 A16 3.14194 0.01151 0.00000 0.03951 0.03951 3.18145 D1 1.57312 -0.00546 0.00000 -0.01906 -0.01891 1.55421 D2 -1.56828 0.00336 0.00000 0.01174 0.01159 -1.55670 D3 -1.56884 -0.00539 0.00000 -0.01883 -0.01867 -1.58752 D4 1.57294 0.00343 0.00000 0.01198 0.01182 1.58476 D5 -1.56900 0.00175 0.00000 0.00612 0.00608 -1.56292 D6 1.57247 -0.00272 0.00000 -0.00951 -0.00947 1.56300 D7 1.57260 0.00198 0.00000 0.00692 0.00688 1.57948 D8 -1.56912 -0.00249 0.00000 -0.00871 -0.00867 -1.57779 D9 -1.57062 0.00181 0.00000 0.00633 0.00644 -1.56418 D10 1.57078 -0.00700 0.00000 -0.02445 -0.02464 1.54614 D11 1.57110 0.00629 0.00000 0.02196 0.02215 1.59325 D12 -1.57069 -0.00253 0.00000 -0.00882 -0.00893 -1.57962 Item Value Threshold Converged? Maximum Force 0.126704 0.000450 NO RMS Force 0.040899 0.000300 NO Maximum Displacement 0.617978 0.001800 NO RMS Displacement 0.163302 0.001200 NO Predicted change in Energy=-6.009538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.038418 -0.463454 -0.231244 2 6 0 -3.415650 0.784134 -0.276624 3 6 0 1.169646 1.032556 0.029473 4 6 0 0.117706 0.780444 0.760091 5 6 0 -0.520538 -0.559156 0.429643 6 6 0 -1.582188 -0.646174 -0.626096 7 1 0 -3.677402 -1.279389 0.052133 8 1 0 -3.652295 1.822121 -0.335105 9 1 0 2.010297 1.167157 -0.609937 10 1 0 -0.263535 1.441567 1.516603 11 1 0 -0.195780 -1.438630 0.945660 12 1 0 -1.331996 -0.805959 -1.654646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.304162 0.000000 3 C 4.473681 4.602211 0.000000 4 C 3.534282 3.682309 1.305350 0.000000 5 C 2.604928 3.268779 2.355930 1.520224 0.000000 6 C 1.519835 2.351488 3.289452 2.616561 1.499752 7 H 1.074409 2.105878 5.370240 4.375724 3.259914 8 H 2.368857 1.066226 4.899739 4.061706 4.007895 9 H 5.319005 5.449652 1.064733 2.368211 3.235121 10 H 3.792631 3.685609 2.105434 1.074588 2.291381 11 H 3.227485 4.099051 2.968256 2.248777 1.070147 12 H 2.248390 2.961242 3.531941 3.232533 2.250252 6 7 8 9 10 6 C 0.000000 7 H 2.291479 0.000000 8 H 3.234578 3.125692 0.000000 9 H 4.024224 6.226864 5.706965 0.000000 10 H 3.269352 4.604645 3.880379 3.125345 0.000000 11 H 2.240654 3.597977 4.921417 3.751903 2.937022 12 H 1.070534 2.939074 3.745902 4.019393 4.031104 11 12 11 H 0.000000 12 H 2.907378 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 1.926354 -0.269804 -0.085618 2 6 0 2.077621 1.015761 0.073380 3 6 0 -2.469934 0.393974 0.410234 4 6 0 -1.515496 0.429939 -0.479538 5 6 0 -0.605504 -0.786152 -0.415362 6 6 0 0.604687 -0.773751 0.470381 7 1 0 2.648993 -0.911028 -0.555701 8 1 0 2.131640 2.068093 0.236213 9 1 0 -3.212176 0.294224 1.167058 10 1 0 -1.379596 1.228092 -1.186094 11 1 0 -0.844025 -1.653372 -0.995234 12 1 0 0.548789 -1.085811 1.492896 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6119788 2.0466332 1.8477109 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 179.2596003371 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -228.961748285 A.U. after 19 cycles Convg = 0.7544D-08 -V/T = 2.0050 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 -0.047480596 0.017660376 0.013315088 2 6 0.059829116 -0.045184040 -0.012974006 3 6 -0.054837725 -0.053504401 0.015371037 4 6 0.031222337 0.041179591 0.002864884 5 6 -0.000439596 0.021778892 -0.047631496 6 6 0.017196631 0.031897848 0.027015318 7 1 0.001794641 -0.006993371 0.000347701 8 1 0.007940088 -0.008520015 -0.001142038 9 1 -0.008032389 -0.006344206 0.002625981 10 1 -0.006838136 -0.000730425 0.003965968 11 1 0.006661706 0.000939345 -0.000789772 12 1 -0.007016077 0.007820406 -0.002968664 ------------------------------------------------------------------- Cartesian Forces: Max 0.059829116 RMS 0.025073920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.089746496 RMS 0.031183886 Search for a local minimum. Step number 2 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.42D-02 DEPred=-6.01D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1204D-01 Trust test= 1.07D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.590 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.96627. Iteration 1 RMS(Cart)= 0.29373918 RMS(Int)= 0.02225345 Iteration 2 RMS(Cart)= 0.04280221 RMS(Int)= 0.00066540 Iteration 3 RMS(Cart)= 0.00071797 RMS(Int)= 0.00049638 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00049638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46451 -0.07049 -0.17877 0.00000 -0.17877 2.28574 R2 2.87207 -0.02645 -0.07340 0.00000 -0.07340 2.79867 R3 2.03034 0.00434 0.01678 0.00000 0.01678 2.04712 R4 2.01487 -0.00999 -0.02820 0.00000 -0.02820 1.98668 R5 2.46675 -0.07231 -0.18421 0.00000 -0.18421 2.28254 R6 2.01205 -0.00872 -0.02336 0.00000 -0.02336 1.98869 R7 2.87281 -0.02785 -0.07302 0.00000 -0.07302 2.79978 R8 2.03068 0.00477 0.01783 0.00000 0.01783 2.04850 R9 2.83412 -0.03926 -0.15079 0.00000 -0.15079 2.68333 R10 2.02228 0.00087 0.00084 0.00000 0.00084 2.02313 R11 2.02302 0.00006 0.00103 0.00000 0.00103 2.02404 A1 1.96396 -0.08975 -0.25498 0.00000 -0.25498 1.70899 A2 2.16957 0.05074 0.14750 0.00000 0.14750 2.31708 A3 2.14965 0.03900 0.10747 0.00000 0.10747 2.25712 A4 1.96802 -0.08806 -0.24686 0.00000 -0.24686 1.72116 A5 2.16653 0.05040 0.14114 0.00000 0.14114 2.30767 A6 2.14863 0.03766 0.10572 0.00000 0.10572 2.25436 A7 2.09594 0.00393 0.00241 0.00000 0.00221 2.09815 A8 2.08514 -0.00647 -0.01797 0.00000 -0.01816 2.06698 A9 2.10200 0.00250 0.01534 0.00000 0.01513 2.11713 A10 2.08105 -0.00571 -0.02892 0.00000 -0.02973 2.05132 A11 2.08459 -0.00513 -0.01944 0.00000 -0.02017 2.06442 A12 2.11713 0.01068 0.04754 0.00000 0.04661 2.16374 A13 3.07349 -0.01156 -0.15408 0.00000 -0.15408 2.91940 A14 3.07074 -0.01023 -0.13842 0.00000 -0.13842 2.93232 A15 3.11695 -0.00403 -0.05692 0.00000 -0.05692 3.06002 A16 3.18145 0.00591 0.07768 0.00000 0.07768 3.25913 D1 1.55421 -0.00143 -0.03718 0.00000 -0.03619 1.51802 D2 -1.55670 0.00408 0.02278 0.00000 0.02180 -1.53490 D3 -1.58752 -0.00276 -0.03671 0.00000 -0.03573 -1.62325 D4 1.58476 0.00275 0.02324 0.00000 0.02226 1.60702 D5 -1.56292 -0.00114 0.01196 0.00000 0.01173 -1.55119 D6 1.56300 -0.00412 -0.01862 0.00000 -0.01840 1.54460 D7 1.57948 0.00070 0.01353 0.00000 0.01330 1.59278 D8 -1.57779 -0.00227 -0.01705 0.00000 -0.01682 -1.59461 D9 -1.56418 0.00110 0.01267 0.00000 0.01335 -1.55083 D10 1.54614 -0.00481 -0.04845 0.00000 -0.04956 1.49659 D11 1.59325 0.00419 0.04355 0.00000 0.04466 1.63791 D12 -1.57962 -0.00172 -0.01757 0.00000 -0.01824 -1.59786 Item Value Threshold Converged? Maximum Force 0.089746 0.000450 NO RMS Force 0.031184 0.000300 NO Maximum Displacement 1.242617 0.001800 NO RMS Displacement 0.329205 0.001200 NO Predicted change in Energy=-7.890592D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965564 -0.524792 -0.207325 2 6 0 -3.108826 0.676015 -0.231388 3 6 0 0.842481 0.984744 0.037562 4 6 0 -0.068618 0.877225 0.823239 5 6 0 -0.563429 -0.456176 0.408159 6 6 0 -1.542271 -0.568640 -0.614337 7 1 0 -3.637018 -1.340958 0.030459 8 1 0 -2.994731 1.717323 -0.320290 9 1 0 1.544609 0.862052 -0.736678 10 1 0 -0.437416 1.531437 1.604967 11 1 0 -0.135089 -1.323971 0.866008 12 1 0 -1.314280 -0.599044 -1.660426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.209562 0.000000 3 C 4.103642 3.972465 0.000000 4 C 3.379350 3.224219 1.207870 0.000000 5 C 2.480682 2.858309 2.046991 1.481582 0.000000 6 C 1.480994 2.037133 2.919763 2.515711 1.419958 7 H 1.083290 2.101364 5.047261 4.275781 3.220628 8 H 2.245148 1.051305 3.922871 3.252008 3.341551 9 H 4.748180 4.684484 1.052372 2.244120 2.737188 10 H 3.728809 3.352668 2.096131 1.084022 2.323539 11 H 3.130865 3.747977 2.640479 2.202614 1.070592 12 H 2.200853 2.624561 3.169095 3.146368 2.205273 6 7 8 9 10 6 C 0.000000 7 H 2.323833 0.000000 8 H 2.724285 3.144620 0.000000 9 H 3.404508 5.682517 4.637938 0.000000 10 H 3.249052 4.578993 3.206404 3.140032 0.000000 11 H 2.177638 3.600269 4.339852 3.188837 2.964931 12 H 1.071076 2.967261 3.159974 3.340861 3.996327 11 12 11 H 0.000000 12 H 2.880777 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 1.868437 -0.213194 -0.146189 2 6 0 1.720369 0.947699 0.159495 3 6 0 -2.172830 0.205981 0.430290 4 6 0 -1.415574 0.520991 -0.456436 5 6 0 -0.549258 -0.680870 -0.445885 6 6 0 0.592080 -0.731676 0.397351 7 1 0 2.663955 -0.744051 -0.654972 8 1 0 1.376455 1.874489 0.517306 9 1 0 -2.677220 -0.265063 1.224768 10 1 0 -1.358611 1.400470 -1.087606 11 1 0 -0.829802 -1.516719 -1.053189 12 1 0 0.565886 -1.042711 1.421936 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5802352 2.5116045 2.2790975 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 191.9556067467 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.024000284 A.U. after 17 cycles Convg = 0.5124D-08 -V/T = 2.0002 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 -0.045135403 -0.143818237 0.019664242 2 6 0.045641414 0.103422383 -0.025087272 3 6 0.066645570 -0.049521330 -0.088755531 4 6 -0.089693252 0.039152419 0.116653034 5 6 0.044869637 0.008590847 -0.011095093 6 6 -0.021976534 0.035365267 -0.013457525 7 1 0.007236766 0.001406922 -0.000822561 8 1 -0.007932381 0.001684521 0.002562890 9 1 0.003380673 0.007771050 0.002361331 10 1 -0.003507683 -0.006405210 -0.003376854 11 1 0.004401148 0.001287051 0.001431600 12 1 -0.003929954 0.001064317 -0.000078260 ------------------------------------------------------------------- Cartesian Forces: Max 0.143818237 RMS 0.046817505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.105301863 RMS 0.030842781 Search for a local minimum. Step number 3 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00238 0.00238 0.00241 0.00242 Eigenvalues --- 0.00242 0.00260 0.00449 0.00462 0.00486 Eigenvalues --- 0.00540 0.12354 0.15969 0.15992 0.16000 Eigenvalues --- 0.16146 0.22000 0.22004 0.22112 0.28455 Eigenvalues --- 0.28547 0.29753 0.36742 0.37090 0.37198 Eigenvalues --- 0.37240 0.37250 0.37289 0.54273 0.93560 RFO step: Lambda=-8.54495453D-02 EMin= 2.32399509D-03 Quartic linear search produced a step of 0.02781. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.12725415 RMS(Int)= 0.01475029 Iteration 2 RMS(Cart)= 0.04482107 RMS(Int)= 0.00044512 Iteration 3 RMS(Cart)= 0.00050286 RMS(Int)= 0.00014961 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28574 0.10032 -0.00497 0.05433 0.04936 2.33510 R2 2.79867 -0.00194 -0.00204 -0.03095 -0.03299 2.76568 R3 2.04712 -0.00573 0.00047 -0.00368 -0.00322 2.04391 R4 1.98668 0.00059 -0.00078 -0.00937 -0.01016 1.97652 R5 2.28254 0.10530 -0.00512 0.05949 0.05437 2.33691 R6 1.98869 -0.00039 -0.00065 -0.00932 -0.00997 1.97872 R7 2.79978 -0.00832 -0.00203 -0.04432 -0.04635 2.75344 R8 2.04850 -0.00511 0.00050 -0.00225 -0.00176 2.04675 R9 2.68333 0.03049 -0.00419 0.01104 0.00684 2.69017 R10 2.02313 0.00133 0.00002 0.00264 0.00266 2.02579 R11 2.02404 -0.00080 0.00003 -0.00101 -0.00098 2.02306 A1 1.70899 -0.06747 -0.00709 -0.26123 -0.26872 1.44027 A2 2.31708 0.03838 0.00410 0.15186 0.15557 2.47265 A3 2.25712 0.02909 0.00299 0.10939 0.11198 2.36910 A4 1.72116 -0.06756 -0.00687 -0.25888 -0.26604 1.45511 A5 2.30767 0.03993 0.00393 0.15495 0.15858 2.46625 A6 2.25436 0.02762 0.00294 0.10383 0.10648 2.36083 A7 2.09815 0.01066 0.00006 0.02848 0.02853 2.12667 A8 2.06698 -0.00956 -0.00051 -0.03283 -0.03335 2.03363 A9 2.11713 -0.00104 0.00042 0.00472 0.00513 2.12226 A10 2.05132 0.00815 -0.00083 0.01150 0.01060 2.06192 A11 2.06442 -0.00802 -0.00056 -0.02828 -0.02892 2.03550 A12 2.16374 0.00013 0.00130 0.01847 0.01971 2.18345 A13 2.91940 0.01553 -0.00429 0.12201 0.11773 3.03713 A14 2.93232 0.01482 -0.00385 0.11639 0.11254 3.04486 A15 3.06002 0.00644 -0.00158 0.05127 0.04969 3.10971 A16 3.25913 -0.00927 0.00216 -0.07326 -0.07110 3.18803 D1 1.51802 0.00766 -0.00101 0.06543 0.06429 1.58231 D2 -1.53490 0.00463 0.00061 0.04430 0.04502 -1.48988 D3 -1.62325 0.00254 -0.00099 0.01955 0.01844 -1.60480 D4 1.60702 -0.00050 0.00062 -0.00158 -0.00083 1.60619 D5 -1.55119 -0.00630 0.00033 -0.05572 -0.05534 -1.60653 D6 1.54460 -0.00488 -0.00051 -0.04645 -0.04700 1.49760 D7 1.59278 -0.00193 0.00037 -0.01611 -0.01570 1.57709 D8 -1.59461 -0.00052 -0.00047 -0.00684 -0.00736 -1.60197 D9 -1.55083 -0.00109 0.00037 -0.00853 -0.00824 -1.55906 D10 1.49659 0.00172 -0.00138 0.01131 0.01009 1.50668 D11 1.63791 -0.00233 0.00124 -0.01710 -0.01602 1.62189 D12 -1.59786 0.00048 -0.00051 0.00275 0.00231 -1.59555 Item Value Threshold Converged? Maximum Force 0.105302 0.000450 NO RMS Force 0.030843 0.000300 NO Maximum Displacement 0.407260 0.001800 NO RMS Displacement 0.167294 0.001200 NO Predicted change in Energy=-5.361552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957382 -0.603357 -0.180555 2 6 0 -2.921189 0.627591 -0.282347 3 6 0 0.706447 0.856507 0.019564 4 6 0 -0.146536 0.938387 0.911188 5 6 0 -0.561933 -0.361239 0.399884 6 6 0 -1.561657 -0.488326 -0.605591 7 1 0 -3.633771 -1.416524 0.045475 8 1 0 -2.779218 1.658165 -0.390664 9 1 0 1.370376 0.699679 -0.774796 10 1 0 -0.461306 1.582059 1.723404 11 1 0 -0.050366 -1.216637 0.794568 12 1 0 -1.383616 -0.441089 -1.660181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.235680 0.000000 3 C 3.949037 3.647368 0.000000 4 C 3.386700 3.036416 1.236639 0.000000 5 C 2.476632 2.647510 1.798982 1.457057 0.000000 6 C 1.463536 1.788319 2.709924 2.517677 1.423579 7 H 1.081588 2.189440 4.899473 4.296031 3.267326 8 H 2.278239 1.045931 3.600111 3.023891 3.101501 9 H 4.558565 4.320329 1.047094 2.280471 2.497847 10 H 3.825115 3.314374 2.189325 1.083092 2.353346 11 H 3.126934 3.578065 2.339086 2.160318 1.071999 12 H 2.166187 2.324788 2.978869 3.169426 2.219325 6 7 8 9 10 6 C 0.000000 7 H 2.362012 0.000000 8 H 2.477110 3.220900 0.000000 9 H 3.168091 5.494784 4.276141 0.000000 10 H 3.304767 4.676696 3.138119 3.220971 0.000000 11 H 2.185151 3.666318 4.137136 2.855465 2.977299 12 H 1.070556 2.987296 2.822454 3.109619 4.048757 11 12 11 H 0.000000 12 H 2.899107 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 1.875641 -0.197544 -0.242186 2 6 0 1.532872 0.869986 0.277230 3 6 0 -2.006850 0.007535 0.449983 4 6 0 -1.405805 0.615691 -0.443420 5 6 0 -0.563268 -0.573029 -0.452986 6 6 0 0.616141 -0.664247 0.339006 7 1 0 2.684571 -0.647870 -0.801358 8 1 0 1.145380 1.721321 0.745258 9 1 0 -2.429452 -0.579218 1.207303 10 1 0 -1.445974 1.534908 -1.014835 11 1 0 -0.896289 -1.390847 -1.060813 12 1 0 0.649376 -0.988649 1.358686 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2412234 2.7221963 2.5131042 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 197.0861444767 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.086567299 A.U. after 16 cycles Convg = 0.3762D-08 -V/T = 2.0003 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 -0.058263820 -0.089709907 0.014687847 2 6 0.055694815 0.040356038 -0.021396915 3 6 0.008143972 -0.055507515 -0.048328087 4 6 -0.038800644 0.051147557 0.084533823 5 6 0.071234410 -0.005014761 -0.013420467 6 6 -0.041866595 0.046130324 -0.017427795 7 1 0.007081813 0.008985557 0.001023959 8 1 -0.016350931 0.008166310 0.004394424 9 1 0.010863398 0.015034715 0.000492094 10 1 0.001754156 -0.004949675 -0.010339598 11 1 -0.007582473 -0.003757604 0.004866242 12 1 0.008091899 -0.010881040 0.000914473 ------------------------------------------------------------------- Cartesian Forces: Max 0.089709907 RMS 0.035081410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050880357 RMS 0.020285725 Search for a local minimum. Step number 4 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.26D-02 DEPred=-5.36D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 5.24D-01 DXNew= 8.4853D-01 1.5731D+00 Trust test= 1.17D+00 RLast= 5.24D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00232 0.00240 0.00243 0.00246 Eigenvalues --- 0.00254 0.00262 0.00360 0.00449 0.00470 Eigenvalues --- 0.00487 0.12688 0.15989 0.16000 0.16007 Eigenvalues --- 0.18030 0.22000 0.22052 0.22563 0.28509 Eigenvalues --- 0.28544 0.34301 0.36814 0.37113 0.37198 Eigenvalues --- 0.37239 0.37250 0.38747 0.54289 0.77820 RFO step: Lambda=-5.32660951D-02 EMin= 1.96893512D-03 Quartic linear search produced a step of 0.79371. Iteration 1 RMS(Cart)= 0.12681071 RMS(Int)= 0.06548350 Iteration 2 RMS(Cart)= 0.07685908 RMS(Int)= 0.01094901 Iteration 3 RMS(Cart)= 0.01995388 RMS(Int)= 0.00260965 Iteration 4 RMS(Cart)= 0.00052496 RMS(Int)= 0.00254951 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00254951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33510 0.05088 0.03917 0.02525 0.06443 2.39952 R2 2.76568 0.01343 -0.02619 0.03341 0.00722 2.77291 R3 2.04391 -0.01097 -0.00255 -0.02674 -0.02930 2.01461 R4 1.97652 0.00537 -0.00806 0.00907 0.00101 1.97754 R5 2.33691 0.05024 0.04315 0.02064 0.06380 2.40070 R6 1.97872 0.00426 -0.00792 0.00721 -0.00071 1.97801 R7 2.75344 0.00917 -0.03679 0.02275 -0.01403 2.73940 R8 2.04675 -0.01121 -0.00139 -0.02763 -0.02902 2.01773 R9 2.69017 0.04441 0.00543 0.10848 0.11391 2.80409 R10 2.02579 0.00117 0.00211 0.00328 0.00539 2.03118 R11 2.02306 0.00001 -0.00078 0.00070 -0.00008 2.02297 A1 1.44027 -0.03928 -0.21328 -0.15992 -0.37470 1.06557 A2 2.47265 0.01864 0.12348 0.07052 0.19250 2.66515 A3 2.36910 0.02062 0.08888 0.09535 0.18273 2.55183 A4 1.45511 -0.04199 -0.21116 -0.17165 -0.38498 1.07014 A5 2.46625 0.02044 0.12587 0.07600 0.19969 2.66594 A6 2.36083 0.02161 0.08451 0.10197 0.18432 2.54515 A7 2.12667 0.00466 0.02264 0.00996 0.02770 2.15438 A8 2.03363 0.00134 -0.02647 0.02675 -0.00476 2.02887 A9 2.12226 -0.00569 0.00407 -0.03080 -0.03154 2.09072 A10 2.06192 0.01370 0.00841 0.05098 0.05284 2.11476 A11 2.03550 0.00041 -0.02296 0.02715 -0.00265 2.03285 A12 2.18345 -0.01332 0.01564 -0.06549 -0.05611 2.12733 A13 3.03713 0.03300 0.09344 0.35902 0.45247 3.48959 A14 3.04486 0.02903 0.08933 0.28757 0.37689 3.42176 A15 3.10971 0.01313 0.03944 0.13794 0.17738 3.28709 A16 3.18803 -0.02081 -0.05643 -0.24195 -0.29838 2.88964 D1 1.58231 0.00788 0.05103 -0.00549 0.04725 1.62955 D2 -1.48988 -0.00320 0.03573 -0.19135 -0.15727 -1.64714 D3 -1.60480 0.00739 0.01464 0.11094 0.12723 -1.47757 D4 1.60619 -0.00369 -0.00066 -0.07492 -0.07728 1.52891 D5 -1.60653 -0.00501 -0.04392 0.03624 -0.00834 -1.61487 D6 1.49760 0.00395 -0.03730 0.21210 0.17531 1.67291 D7 1.57709 -0.00611 -0.01246 -0.09755 -0.11052 1.46656 D8 -1.60197 0.00285 -0.00584 0.07832 0.07313 -1.52884 D9 -1.55906 -0.00143 -0.00654 0.00092 -0.00451 -1.56358 D10 1.50668 0.01141 0.00801 0.20864 0.21382 1.72050 D11 1.62189 -0.01101 -0.01271 -0.18511 -0.19499 1.42690 D12 -1.59555 0.00183 0.00183 0.02261 0.02334 -1.57221 Item Value Threshold Converged? Maximum Force 0.050880 0.000450 NO RMS Force 0.020286 0.000300 NO Maximum Displacement 0.588829 0.001800 NO RMS Displacement 0.183136 0.001200 NO Predicted change in Energy=-9.340287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971640 -0.669121 -0.217272 2 6 0 -2.609594 0.538917 -0.365230 3 6 0 0.469630 0.641467 -0.018008 4 6 0 -0.150569 0.987505 1.035331 5 6 0 -0.508394 -0.263572 0.396429 6 6 0 -1.587720 -0.386018 -0.614463 7 1 0 -3.685728 -1.420305 0.032406 8 1 0 -2.686038 1.582412 -0.384455 9 1 0 1.143518 0.703565 -0.816532 10 1 0 -0.371000 1.670332 1.826037 11 1 0 -0.042659 -1.148633 0.790214 12 1 0 -1.379959 -0.401332 -1.664508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.269773 0.000000 3 C 3.687775 3.100436 0.000000 4 C 3.503122 2.865242 1.270398 0.000000 5 C 2.570735 2.374691 1.395487 1.449630 0.000000 6 C 1.467359 1.400660 2.375746 2.583367 1.483860 7 H 1.066085 2.270402 4.639013 4.393263 3.400882 8 H 2.275724 1.046468 3.313291 2.966194 2.959657 9 H 4.379258 3.783733 1.046720 2.276989 2.266151 10 H 4.051109 3.330624 2.272823 1.067736 2.408868 11 H 3.134308 3.282078 2.029808 2.152862 1.074853 12 H 2.167868 2.020940 2.686889 3.275576 2.241889 6 7 8 9 10 6 C 0.000000 7 H 2.426896 0.000000 8 H 2.265816 3.192093 0.000000 9 H 2.947487 5.343513 3.952791 0.000000 10 H 3.415410 4.874072 3.202094 3.195556 0.000000 11 H 2.223042 3.730956 3.978179 2.723836 3.021143 12 H 1.070511 3.038814 2.698077 2.882325 4.182547 11 12 11 H 0.000000 12 H 2.893526 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 1.916833 -0.069303 -0.341223 2 6 0 1.258973 0.676746 0.448052 3 6 0 -1.686579 -0.290246 0.411297 4 6 0 -1.496440 0.718990 -0.336500 5 6 0 -0.624541 -0.429802 -0.483121 6 6 0 0.665596 -0.574101 0.235602 7 1 0 2.733304 -0.267504 -0.997447 8 1 0 1.019382 1.524772 1.012449 9 1 0 -2.115415 -0.878303 1.163568 10 1 0 -1.706132 1.715521 -0.657459 11 1 0 -0.887332 -1.130584 -1.254583 12 1 0 0.753135 -1.157613 1.128824 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2071188 2.9928673 2.8194157 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 205.5359886186 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.123320487 A.U. after 15 cycles Convg = 0.4695D-08 -V/T = 1.9974 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 -0.039743312 -0.019427922 0.011607005 2 6 -0.061090315 0.055030171 0.008464561 3 6 0.062668483 0.049703201 -0.022482967 4 6 -0.006725537 0.050691758 0.028461916 5 6 -0.003675365 -0.105203797 -0.017272918 6 6 0.036443151 -0.020487867 -0.006446963 7 1 0.003628686 0.006342894 -0.001214693 8 1 -0.013963186 0.009353117 0.004114812 9 1 0.011948312 0.012750343 -0.002050077 10 1 0.003565073 -0.004188354 -0.006423788 11 1 -0.017884982 -0.014476088 0.006882203 12 1 0.024828994 -0.020087456 -0.003639092 ------------------------------------------------------------------- Cartesian Forces: Max 0.105203797 RMS 0.031076226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.164848877 RMS 0.053942383 Search for a local minimum. Step number 5 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.68D-02 DEPred=-9.34D-02 R= 3.93D-01 Trust test= 3.93D-01 RLast= 1.05D+00 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00240 0.00245 0.00254 0.00265 Eigenvalues --- 0.00280 0.00330 0.00449 0.00468 0.00487 Eigenvalues --- 0.02501 0.08588 0.15904 0.15999 0.16059 Eigenvalues --- 0.18154 0.21998 0.22097 0.22786 0.27403 Eigenvalues --- 0.28543 0.36221 0.36856 0.37112 0.37181 Eigenvalues --- 0.37236 0.37250 0.54195 0.62153 0.83282 RFO step: Lambda=-1.14609284D-01 EMin= 2.32414986D-03 Quartic linear search produced a step of -0.27165. Iteration 1 RMS(Cart)= 0.26114704 RMS(Int)= 0.01316589 Iteration 2 RMS(Cart)= 0.02039931 RMS(Int)= 0.00065474 Iteration 3 RMS(Cart)= 0.00023064 RMS(Int)= 0.00064448 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00064448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39952 0.03842 -0.01750 0.15218 0.13468 2.53421 R2 2.77291 0.10119 -0.00196 0.16473 0.16277 2.93567 R3 2.01461 -0.00718 0.00796 -0.04120 -0.03324 1.98137 R4 1.97754 0.01027 -0.00028 0.02463 0.02435 2.00189 R5 2.40070 0.03997 -0.01733 0.15287 0.13554 2.53624 R6 1.97801 0.01001 0.00019 0.02074 0.02093 1.99894 R7 2.73940 0.11033 0.00381 0.16022 0.16404 2.90344 R8 2.01773 -0.00817 0.00788 -0.04282 -0.03494 1.98279 R9 2.80409 0.02667 -0.03094 0.18154 0.15060 2.95469 R10 2.03118 0.00669 -0.00146 0.01176 0.01030 2.04147 R11 2.02297 0.00864 0.00002 0.00908 0.00910 2.03207 A1 1.06557 0.16432 0.10179 0.03077 0.13261 1.19818 A2 2.66515 -0.08392 -0.05229 -0.01972 -0.07197 2.59319 A3 2.55183 -0.08013 -0.04964 -0.01043 -0.06002 2.49181 A4 1.07014 0.16485 0.10458 0.02025 0.12456 1.19469 A5 2.66594 -0.08442 -0.05425 -0.01120 -0.06571 2.60023 A6 2.54515 -0.07957 -0.05007 -0.00657 -0.05691 2.48825 A7 2.15438 -0.00721 -0.00752 0.00606 -0.00183 2.15254 A8 2.02887 0.01614 0.00129 0.03007 0.03073 2.05960 A9 2.09072 -0.01177 0.00857 -0.05602 -0.04758 2.04314 A10 2.11476 0.01848 -0.01435 0.07719 0.06348 2.17824 A11 2.03285 0.01025 0.00072 0.02304 0.02417 2.05702 A12 2.12733 -0.03115 0.01524 -0.11795 -0.10183 2.02550 A13 3.48959 0.02508 -0.12291 0.25008 0.12717 3.61676 A14 3.42176 0.02360 -0.10238 0.21975 0.11737 3.53913 A15 3.28709 0.01136 -0.04819 0.10732 0.05914 3.34623 A16 2.88964 -0.01619 0.08105 -0.17062 -0.08956 2.80008 D1 1.62955 0.01808 -0.01283 0.09785 0.08598 1.71554 D2 -1.64714 -0.00423 0.04272 -0.05615 -0.01440 -1.66154 D3 -1.47757 0.00975 -0.03456 0.08090 0.04731 -1.43026 D4 1.52891 -0.01256 0.02099 -0.07309 -0.05307 1.47585 D5 -1.61487 -0.02311 0.00227 -0.11688 -0.11552 -1.73039 D6 1.67291 0.00010 -0.04762 0.04436 -0.00236 1.67056 D7 1.46656 -0.00861 0.03002 -0.07883 -0.04971 1.41685 D8 -1.52884 0.01460 -0.01987 0.08241 0.06345 -1.46539 D9 -1.56358 0.00220 0.00123 0.01270 0.01389 -1.54968 D10 1.72050 0.02223 -0.05808 0.16304 0.10308 1.82358 D11 1.42690 -0.01956 0.05297 -0.14692 -0.09208 1.33482 D12 -1.57221 0.00048 -0.00634 0.00342 -0.00289 -1.57510 Item Value Threshold Converged? Maximum Force 0.164849 0.000450 NO RMS Force 0.053942 0.000300 NO Maximum Displacement 0.974266 0.001800 NO RMS Displacement 0.272996 0.001200 NO Predicted change in Energy=-8.327700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.114951 -0.672571 -0.214025 2 6 0 -2.873993 0.628703 -0.430877 3 6 0 0.777952 0.672844 -0.020355 4 6 0 0.006642 0.990149 1.031164 5 6 0 -0.439536 -0.328796 0.381596 6 6 0 -1.635147 -0.431519 -0.620731 7 1 0 -3.797021 -1.424830 0.047185 8 1 0 -3.201597 1.635997 -0.447260 9 1 0 1.559818 0.915016 -0.690404 10 1 0 -0.216400 1.649458 1.816330 11 1 0 -0.072151 -1.252392 0.804741 12 1 0 -1.373767 -0.546842 -1.657414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341044 0.000000 3 C 4.123391 3.675212 0.000000 4 C 3.749597 3.250579 1.342123 0.000000 5 C 2.762389 2.739251 1.626999 1.536434 0.000000 6 C 1.553492 1.641602 2.720868 2.728620 1.563553 7 H 1.048496 2.301635 5.033407 4.611745 3.547651 8 H 2.321937 1.059355 4.116640 3.591052 3.489469 9 H 4.959923 4.450619 1.057794 2.319870 2.587213 10 H 4.232701 3.626938 2.305628 1.049248 2.453924 11 H 3.260783 3.593826 2.260530 2.255319 1.080302 12 H 2.265149 2.266490 2.966057 3.390622 2.253417 6 7 8 9 10 6 C 0.000000 7 H 2.471129 0.000000 8 H 2.599708 3.157161 0.000000 9 H 3.467826 5.891914 4.821826 0.000000 10 H 3.504651 5.040037 3.746388 3.158809 0.000000 11 H 2.269088 3.805034 4.438888 3.097813 3.076500 12 H 1.075327 3.090094 3.093577 3.417317 4.269675 11 12 11 H 0.000000 12 H 2.873014 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 2.049561 -0.211278 -0.331667 2 6 0 1.550700 0.808416 0.382310 3 6 0 -1.993525 -0.159460 0.476495 4 6 0 -1.584703 0.701330 -0.468597 5 6 0 -0.690949 -0.547375 -0.417902 6 6 0 0.688758 -0.587148 0.316620 7 1 0 2.818280 -0.588054 -0.937021 8 1 0 1.614329 1.806513 0.731576 9 1 0 -2.637248 -0.400956 1.280378 10 1 0 -1.716116 1.611931 -0.973036 11 1 0 -0.905306 -1.352860 -1.105140 12 1 0 0.707013 -1.103485 1.259696 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0291979 2.4176070 2.2737408 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 189.6580217816 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.148496726 A.U. after 15 cycles Convg = 0.4340D-08 -V/T = 2.0051 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 0.034771867 0.075030186 -0.015015736 2 6 0.014005255 -0.095846547 0.010641599 3 6 -0.071879577 0.001050780 0.065553065 4 6 0.035947562 -0.031296760 -0.065098260 5 6 0.021249634 0.009516214 -0.031780176 6 6 -0.021205932 0.049219604 0.020987095 7 1 -0.006884236 -0.006573314 0.003721095 8 1 0.000288958 -0.000183381 -0.000688347 9 1 0.001540291 -0.000548824 -0.000165608 10 1 -0.001765552 0.006988909 0.005973515 11 1 -0.009633134 0.002096807 0.002364961 12 1 0.003564865 -0.009453674 0.003506796 ------------------------------------------------------------------- Cartesian Forces: Max 0.095846547 RMS 0.032408790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.092211746 RMS 0.027350483 Search for a local minimum. Step number 6 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.52D-02 DEPred=-8.33D-02 R= 3.02D-01 Trust test= 3.02D-01 RLast= 5.26D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00239 0.00241 0.00242 0.00262 Eigenvalues --- 0.00358 0.00390 0.00449 0.00468 0.00487 Eigenvalues --- 0.02429 0.09995 0.15728 0.15999 0.16048 Eigenvalues --- 0.18347 0.21999 0.22145 0.22870 0.27697 Eigenvalues --- 0.28540 0.36286 0.36858 0.37104 0.37187 Eigenvalues --- 0.37236 0.37250 0.54225 0.67792 1.18221 RFO step: Lambda=-3.17615937D-02 EMin= 2.32357876D-03 Quartic linear search produced a step of -0.40316. Iteration 1 RMS(Cart)= 0.14551081 RMS(Int)= 0.02442426 Iteration 2 RMS(Cart)= 0.04417002 RMS(Int)= 0.00222467 Iteration 3 RMS(Cart)= 0.00017109 RMS(Int)= 0.00221775 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00221775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53421 -0.09221 -0.05430 -0.15361 -0.20790 2.32630 R2 2.93567 -0.03628 -0.06562 -0.07726 -0.14288 2.79279 R3 1.98137 0.01012 0.01340 0.05998 0.07338 2.05475 R4 2.00189 -0.00025 -0.00982 -0.02356 -0.03338 1.96851 R5 2.53624 -0.09180 -0.05464 -0.14420 -0.19884 2.33740 R6 1.99894 0.00112 -0.00844 -0.01663 -0.02507 1.97387 R7 2.90344 -0.02837 -0.06613 -0.04283 -0.10896 2.79448 R8 1.98279 0.00924 0.01409 0.06061 0.07470 2.05749 R9 2.95469 -0.03429 -0.06071 -0.27584 -0.33656 2.61813 R10 2.04147 -0.00414 -0.00415 -0.00522 -0.00938 2.03210 R11 2.03207 -0.00149 -0.00367 0.00299 -0.00068 2.03139 A1 1.19818 -0.05493 -0.05346 0.09226 0.03875 1.23692 A2 2.59319 0.02666 0.02901 -0.01403 0.01493 2.60812 A3 2.49181 0.02828 0.02420 -0.07817 -0.05403 2.43778 A4 1.19469 -0.04853 -0.05022 0.13270 0.08120 1.27589 A5 2.60023 0.02317 0.02649 -0.03427 -0.00907 2.59116 A6 2.48825 0.02538 0.02294 -0.09805 -0.07639 2.41186 A7 2.15254 -0.01124 0.00074 -0.03511 -0.03414 2.11840 A8 2.05960 0.00765 -0.01239 -0.03076 -0.04251 2.01709 A9 2.04314 0.00168 0.01918 0.04403 0.06293 2.10607 A10 2.17824 -0.01123 -0.02559 -0.09697 -0.12453 2.05371 A11 2.05702 0.00778 -0.00974 -0.03405 -0.04432 2.01270 A12 2.02550 0.00172 0.04106 0.09914 0.13605 2.16155 A13 3.61676 -0.00028 -0.05127 0.09149 0.04022 3.65698 A14 3.53913 0.00101 -0.04732 0.10896 0.06163 3.60077 A15 3.34623 -0.00136 -0.02384 0.00879 -0.01505 3.33118 A16 2.80008 0.00210 0.03611 0.00888 0.04499 2.84507 D1 1.71554 0.00254 -0.03467 0.07955 0.04019 1.75573 D2 -1.66154 -0.00599 0.00580 -0.07169 -0.06119 -1.72273 D3 -1.43026 0.00490 -0.01907 0.09248 0.06872 -1.36155 D4 1.47585 -0.00363 0.02139 -0.05876 -0.03267 1.44317 D5 -1.73039 -0.00078 0.04657 0.00682 0.05468 -1.67571 D6 1.67056 0.00754 0.00095 0.09995 0.09948 1.77004 D7 1.41685 -0.00471 0.02004 -0.05605 -0.03458 1.38227 D8 -1.46539 0.00360 -0.02558 0.03709 0.01022 -1.45517 D9 -1.54968 0.00077 -0.00560 -0.01833 -0.02658 -1.57626 D10 1.82358 0.00839 -0.04156 0.14605 0.10976 1.93334 D11 1.33482 -0.00663 0.03712 -0.12083 -0.08898 1.24584 D12 -1.57510 0.00100 0.00116 0.04355 0.04735 -1.52774 Item Value Threshold Converged? Maximum Force 0.092212 0.000450 NO RMS Force 0.027350 0.000300 NO Maximum Displacement 0.394852 0.001800 NO RMS Displacement 0.169412 0.001200 NO Predicted change in Energy=-2.734885D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931171 -0.558517 -0.150899 2 6 0 -2.739301 0.635941 -0.378674 3 6 0 0.682891 0.678099 -0.029368 4 6 0 -0.078089 0.894061 0.921520 5 6 0 -0.528102 -0.364104 0.288051 6 6 0 -1.550905 -0.375590 -0.646416 7 1 0 -3.588075 -1.351166 0.199055 8 1 0 -3.121300 1.603633 -0.431299 9 1 0 1.514210 0.965707 -0.592601 10 1 0 -0.399787 1.561087 1.719656 11 1 0 -0.234894 -1.267964 0.791463 12 1 0 -1.405629 -0.585970 -1.690537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.231026 0.000000 3 C 3.821705 3.440231 0.000000 4 C 3.376409 2.973075 1.236899 0.000000 5 C 2.450554 2.516747 1.628941 1.478774 0.000000 6 C 1.477882 1.583404 2.545752 2.497923 1.385455 7 H 1.087329 2.236690 4.734051 4.228829 3.216465 8 H 2.188531 1.041691 3.935737 3.405105 3.333786 9 H 4.720145 4.271635 1.044529 2.198434 2.591329 10 H 3.794681 3.276005 2.238514 1.088776 2.402565 11 H 2.943004 3.356506 2.302880 2.171601 1.075341 12 H 2.167606 2.234442 2.952841 3.282635 2.175796 6 7 8 9 10 6 C 0.000000 7 H 2.411769 0.000000 8 H 2.535694 3.057134 0.000000 9 H 3.346177 5.659322 4.681978 0.000000 10 H 3.267122 4.578060 3.469157 3.060129 0.000000 11 H 2.143761 3.406126 4.251183 3.156626 2.981989 12 H 1.074967 2.986495 3.053452 3.484053 4.153431 11 12 11 H 0.000000 12 H 2.827731 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 1.850098 -0.174433 -0.309725 2 6 0 1.429925 0.775365 0.351155 3 6 0 -1.898953 -0.089506 0.427045 4 6 0 -1.425936 0.628358 -0.462250 5 6 0 -0.567001 -0.572353 -0.376827 6 6 0 0.599839 -0.572880 0.370147 7 1 0 2.590053 -0.585793 -0.992025 8 1 0 1.571982 1.745150 0.703941 9 1 0 -2.639439 -0.252311 1.145527 10 1 0 -1.445723 1.575477 -0.998913 11 1 0 -0.733597 -1.317058 -1.134466 12 1 0 0.728896 -1.132777 1.278669 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8011662 2.8326703 2.6566574 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 201.0694961947 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.143412422 A.U. after 15 cycles Convg = 0.2975D-08 -V/T = 1.9991 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 -0.051810209 -0.107105300 0.031540709 2 6 0.020413700 0.053986690 -0.023112361 3 6 0.023458920 -0.034964373 -0.031719896 4 6 -0.056273314 0.049841693 0.082060839 5 6 0.102240572 0.000768461 0.019632226 6 6 -0.073198052 0.026352341 -0.048521462 7 1 0.009386333 0.016080968 -0.006003911 8 1 0.000644174 0.015261020 -0.000135676 9 1 0.008072151 -0.000637191 -0.009678906 10 1 0.008418732 -0.011106869 -0.013936474 11 1 -0.001857241 -0.003247884 -0.003730569 12 1 0.010504233 -0.005229555 0.003605480 ------------------------------------------------------------------- Cartesian Forces: Max 0.107105300 RMS 0.039004358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.090549891 RMS 0.025097495 Search for a local minimum. Step number 7 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 5.08D-03 DEPred=-2.73D-02 R=-1.86D-01 Trust test=-1.86D-01 RLast= 5.98D-01 DXMaxT set to 4.24D-01 ITU= -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00241 0.00244 0.00258 0.00312 Eigenvalues --- 0.00449 0.00451 0.00469 0.00490 0.00522 Eigenvalues --- 0.03349 0.14833 0.15499 0.16000 0.16227 Eigenvalues --- 0.21574 0.22091 0.22352 0.25474 0.28498 Eigenvalues --- 0.32227 0.36711 0.37050 0.37163 0.37231 Eigenvalues --- 0.37250 0.37625 0.54435 0.75401 0.79617 RFO step: Lambda=-2.98825728D-02 EMin= 2.32291851D-03 Quartic linear search produced a step of -0.50891. Iteration 1 RMS(Cart)= 0.15267358 RMS(Int)= 0.02771564 Iteration 2 RMS(Cart)= 0.04620221 RMS(Int)= 0.00562767 Iteration 3 RMS(Cart)= 0.00188729 RMS(Int)= 0.00555949 Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00555949 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00555949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32630 0.07474 0.10580 -0.02462 0.08119 2.40749 R2 2.79279 0.02357 0.07271 0.00289 0.07561 2.86840 R3 2.05475 -0.01933 -0.03735 -0.00514 -0.04249 2.01226 R4 1.96851 0.01395 0.01699 0.01676 0.03375 2.00226 R5 2.33740 0.05776 0.10119 -0.03640 0.06480 2.40220 R6 1.97387 0.01147 0.01276 0.01630 0.02906 2.00293 R7 2.79448 0.00903 0.05545 0.00229 0.05775 2.85222 R8 2.05749 -0.01951 -0.03801 -0.00673 -0.04475 2.01274 R9 2.61813 0.09055 0.17128 0.05694 0.22822 2.84635 R10 2.03210 0.00048 0.00477 -0.00335 0.00142 2.03352 R11 2.03139 -0.00110 0.00035 -0.00017 0.00018 2.03157 A1 1.23692 -0.02815 -0.01972 -0.09591 -0.11698 1.11994 A2 2.60812 0.01102 -0.00760 0.04375 0.03480 2.64292 A3 2.43778 0.01725 0.02749 0.05427 0.08042 2.51820 A4 1.27589 -0.04351 -0.04132 -0.10099 -0.14994 1.12595 A5 2.59116 0.01991 0.00461 0.05391 0.05081 2.64197 A6 2.41186 0.02487 0.03887 0.06368 0.09504 2.50689 A7 2.11840 0.00617 0.01737 -0.03651 -0.02792 2.09048 A8 2.01709 0.00228 0.02163 0.00786 0.01740 2.03449 A9 2.10607 -0.00969 -0.03203 -0.04742 -0.08674 2.01933 A10 2.05371 0.01820 0.06337 -0.01425 0.04251 2.09622 A11 2.01270 0.00138 0.02256 -0.00060 0.00979 2.02249 A12 2.16155 -0.02070 -0.06924 -0.08464 -0.15670 2.00484 A13 3.65698 -0.01226 -0.02047 -0.18597 -0.20643 3.45055 A14 3.60077 -0.00924 -0.03137 -0.08406 -0.11542 3.48534 A15 3.33118 0.00002 0.00766 -0.04115 -0.03349 3.29769 A16 2.84507 0.00440 -0.02290 0.15638 0.13348 2.97855 D1 1.75573 0.00772 -0.02046 0.23202 0.21762 1.97335 D2 -1.72273 0.00009 0.03114 -0.07710 -0.05211 -1.77484 D3 -1.36155 0.00383 -0.03497 0.15996 0.13114 -1.23040 D4 1.44317 -0.00380 0.01663 -0.14916 -0.13859 1.30459 D5 -1.67571 -0.01526 -0.02783 -0.29549 -0.32545 -2.00115 D6 1.77004 -0.00911 -0.05063 -0.01736 -0.06480 1.70524 D7 1.38227 -0.00324 0.01760 -0.13422 -0.11980 1.26247 D8 -1.45517 0.00291 -0.00520 0.14391 0.14085 -1.31432 D9 -1.57626 0.00152 0.01352 0.02143 0.03802 -1.53824 D10 1.93334 0.00431 -0.05586 0.33997 0.27084 2.20418 D11 1.24584 -0.00270 0.04528 -0.26116 -0.20260 1.04324 D12 -1.52774 0.00010 -0.02410 0.05738 0.03022 -1.49752 Item Value Threshold Converged? Maximum Force 0.090550 0.000450 NO RMS Force 0.025097 0.000300 NO Maximum Displacement 0.474592 0.001800 NO RMS Displacement 0.176787 0.001200 NO Predicted change in Energy=-3.981050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000017 -0.645525 -0.085729 2 6 0 -2.892684 0.576536 -0.429377 3 6 0 0.751357 0.677314 0.069955 4 6 0 -0.068100 0.991229 0.989664 5 6 0 -0.426346 -0.239558 0.192854 6 6 0 -1.660084 -0.238345 -0.671202 7 1 0 -3.568903 -1.466924 0.282464 8 1 0 -3.147820 1.591295 -0.596155 9 1 0 1.631716 0.714564 -0.519094 10 1 0 -0.343962 1.574819 1.836867 11 1 0 -0.161673 -1.187917 0.627069 12 1 0 -1.493637 -0.512272 -1.697367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.273989 0.000000 3 C 3.980823 3.679473 0.000000 4 C 3.525844 3.188091 1.271187 0.000000 5 C 2.620344 2.671330 1.497579 1.509332 0.000000 6 C 1.517891 1.497268 2.683802 2.608590 1.506222 7 H 1.064844 2.267095 4.827791 4.335697 3.374925 8 H 2.299075 1.059550 4.059882 3.515619 3.373571 9 H 4.846710 4.527394 1.059904 2.289600 2.377570 10 H 3.959916 3.553649 2.264336 1.065096 2.449802 11 H 2.976318 3.418742 2.150137 2.211088 1.076094 12 H 2.210048 2.179595 3.094922 3.393053 2.187789 6 7 8 9 10 6 C 0.000000 7 H 2.462209 0.000000 8 H 2.359359 3.209671 0.000000 9 H 3.430324 5.696299 4.859893 0.000000 10 H 3.363057 4.697725 3.712343 3.192788 0.000000 11 H 2.198279 3.435959 4.258799 2.854709 3.021515 12 H 1.075061 3.022882 2.893784 3.558271 4.262454 11 12 11 H 0.000000 12 H 2.762902 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 1.909563 -0.186176 -0.453189 2 6 0 1.591658 0.684287 0.421041 3 6 0 -1.989635 -0.156887 0.348277 4 6 0 -1.490077 0.746786 -0.393165 5 6 0 -0.683444 -0.524362 -0.285419 6 6 0 0.672501 -0.496535 0.369823 7 1 0 2.563295 -0.559999 -1.206041 8 1 0 1.627521 1.563202 1.011692 9 1 0 -2.702826 -0.642331 0.963987 10 1 0 -1.553359 1.682162 -0.898632 11 1 0 -0.802610 -1.238902 -1.081165 12 1 0 0.804576 -1.206807 1.165955 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0702576 2.5648267 2.4288993 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 196.8302510483 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.163355836 A.U. after 15 cycles Convg = 0.5405D-08 -V/T = 2.0009 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 -0.007055353 -0.015237349 0.002260499 2 6 0.014836218 0.029595781 -0.000490560 3 6 0.011444990 -0.001956225 -0.031595366 4 6 -0.003692247 0.006370691 0.026126083 5 6 -0.015271443 -0.005960892 0.012931921 6 6 0.014960931 -0.019927794 -0.014652088 7 1 0.000736876 0.005910995 0.000012881 8 1 -0.013874794 -0.003282822 0.006631623 9 1 0.001350853 0.012308977 0.004912573 10 1 0.002787852 0.000092580 -0.005591474 11 1 -0.009492696 -0.004385773 0.001523795 12 1 0.003268814 -0.003528169 -0.002069887 ------------------------------------------------------------------- Cartesian Forces: Max 0.031595366 RMS 0.011975860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030753164 RMS 0.013559052 Search for a local minimum. Step number 8 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 DE= -1.49D-02 DEPred=-3.98D-02 R= 3.73D-01 Trust test= 3.73D-01 RLast= 8.09D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00242 0.00255 0.00280 0.00358 Eigenvalues --- 0.00449 0.00468 0.00496 0.01013 0.01811 Eigenvalues --- 0.03583 0.13975 0.14585 0.16000 0.16287 Eigenvalues --- 0.20577 0.22133 0.22391 0.24867 0.28491 Eigenvalues --- 0.29824 0.36739 0.37069 0.37181 0.37221 Eigenvalues --- 0.37250 0.37315 0.54492 0.67975 0.83103 RFO step: Lambda=-3.16959092D-02 EMin= 2.30750747D-03 Quartic linear search produced a step of -0.31632. Iteration 1 RMS(Cart)= 0.20200286 RMS(Int)= 0.05534100 Iteration 2 RMS(Cart)= 0.13901668 RMS(Int)= 0.01316029 Iteration 3 RMS(Cart)= 0.01254177 RMS(Int)= 0.01094833 Iteration 4 RMS(Cart)= 0.00020503 RMS(Int)= 0.01094794 Iteration 5 RMS(Cart)= 0.00000915 RMS(Int)= 0.01094794 Iteration 6 RMS(Cart)= 0.00000055 RMS(Int)= 0.01094794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40749 0.02363 0.04008 -0.08091 -0.04083 2.36666 R2 2.86840 0.00347 0.02128 -0.06748 -0.04620 2.82220 R3 2.01226 -0.00495 -0.00977 0.02537 0.01560 2.02787 R4 2.00226 -0.00085 -0.00012 -0.00351 -0.00362 1.99864 R5 2.40220 0.02496 0.04240 -0.08524 -0.04283 2.35936 R6 2.00293 -0.00118 -0.00126 -0.00036 -0.00162 2.00131 R7 2.85222 0.01356 0.01620 -0.03020 -0.01400 2.83822 R8 2.01274 -0.00512 -0.00947 0.02454 0.01507 2.02781 R9 2.84635 -0.00605 0.03427 -0.13659 -0.10232 2.74403 R10 2.03352 0.00215 0.00252 -0.00358 -0.00107 2.03246 R11 2.03157 0.00339 0.00016 0.00549 0.00565 2.03722 A1 1.11994 0.02767 0.02475 -0.02130 -0.01176 1.10818 A2 2.64292 -0.01644 -0.01573 0.02931 -0.00223 2.64069 A3 2.51820 -0.01017 -0.00835 0.01053 -0.01221 2.50599 A4 1.12595 0.03075 0.02175 0.00736 -0.00564 1.12031 A5 2.64197 -0.01714 -0.01320 0.03418 -0.01646 2.62551 A6 2.50689 -0.01021 -0.00590 0.01365 -0.02358 2.48332 A7 2.09048 0.00274 0.01963 -0.03339 -0.00924 2.08124 A8 2.03449 0.00244 0.00794 -0.00098 0.01188 2.04637 A9 2.01933 -0.00418 0.00753 -0.00824 0.00422 2.02355 A10 2.09622 -0.00590 0.02594 -0.08087 -0.04834 2.04788 A11 2.02249 0.00449 0.01092 0.00731 0.02518 2.04768 A12 2.00484 0.00265 0.00653 0.03965 0.05349 2.05834 A13 3.45055 0.02704 0.05258 0.20659 0.25916 3.70971 A14 3.48534 0.01861 0.01701 0.12958 0.14659 3.63193 A15 3.29769 0.01560 0.01535 0.18939 0.20474 3.50243 A16 2.97855 -0.01811 -0.05645 -0.11554 -0.17199 2.80656 D1 1.97335 -0.01586 -0.08155 -0.22791 -0.30636 1.66700 D2 -1.77484 -0.01267 0.03584 -0.27068 -0.23406 -2.00890 D3 -1.23040 -0.00028 -0.06322 0.04358 -0.02042 -1.25082 D4 1.30459 0.00290 0.05417 0.00081 0.05188 1.35646 D5 -2.00115 0.02264 0.08565 0.32971 0.40849 -1.59267 D6 1.70524 0.02213 -0.01097 0.41074 0.39410 2.09934 D7 1.26247 -0.00185 0.04883 -0.07287 -0.01837 1.24410 D8 -1.31432 -0.00236 -0.04778 0.00816 -0.03275 -1.34708 D9 -1.53824 0.00218 -0.00362 0.06283 0.05923 -1.47901 D10 2.20418 -0.00162 -0.12039 0.11524 -0.00397 2.20021 D11 1.04324 0.00472 0.09223 -0.01517 0.07589 1.11913 D12 -1.49752 0.00092 -0.02454 0.03724 0.01268 -1.48484 Item Value Threshold Converged? Maximum Force 0.030753 0.000450 NO RMS Force 0.013559 0.000300 NO Maximum Displacement 0.740846 0.001800 NO RMS Displacement 0.315553 0.001200 NO Predicted change in Energy=-3.122074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922467 -0.553503 -0.214617 2 6 0 -2.538095 0.625923 -0.386886 3 6 0 0.516847 0.678914 -0.051660 4 6 0 -0.123683 0.896320 0.997749 5 6 0 -0.461302 -0.377711 0.277592 6 6 0 -1.525308 -0.373532 -0.710538 7 1 0 -3.606775 -1.269704 0.198086 8 1 0 -2.842463 1.627356 -0.234967 9 1 0 1.239678 1.047305 -0.732382 10 1 0 -0.495573 1.575773 1.740393 11 1 0 -0.321831 -1.298909 0.814907 12 1 0 -1.299179 -0.743016 -1.697726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.252384 0.000000 3 C 3.657087 3.073737 0.000000 4 C 3.377130 2.796376 1.248520 0.000000 5 C 2.516049 2.400393 1.477037 1.501922 0.000000 6 C 1.493446 1.459246 2.390012 2.548592 1.452076 7 H 1.073100 2.253369 4.567685 4.178882 3.270470 8 H 2.182421 1.057632 3.495441 3.073397 3.154828 9 H 4.489333 3.816870 1.059046 2.207918 2.438042 10 H 3.774347 3.098295 2.245174 1.073071 2.440710 11 H 2.894625 3.171925 2.316485 2.211724 1.075530 12 H 2.206942 2.264334 2.833614 3.366719 2.176549 6 7 8 9 10 6 C 0.000000 7 H 2.441562 0.000000 8 H 2.442256 3.027319 0.000000 9 H 3.108761 5.451826 4.153041 0.000000 10 H 3.296545 4.489435 3.067996 3.066757 0.000000 11 H 2.152129 3.342480 4.002355 3.215141 3.024981 12 H 1.078051 3.032573 3.184344 3.253141 4.224125 11 12 11 H 0.000000 12 H 2.752735 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 1.863069 -0.053399 -0.303290 2 6 0 1.222389 0.711723 0.453403 3 6 0 -1.717937 -0.183630 0.427272 4 6 0 -1.431220 0.679469 -0.428096 5 6 0 -0.595271 -0.568080 -0.452193 6 6 0 0.630436 -0.615861 0.324908 7 1 0 2.598671 -0.224125 -1.065712 8 1 0 1.194832 1.714821 0.787498 9 1 0 -2.330037 -0.430903 1.255384 10 1 0 -1.448400 1.696491 -0.769933 11 1 0 -0.600517 -1.146924 -1.358656 12 1 0 0.756652 -1.430695 1.019393 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4240760 3.0831778 2.8816530 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 204.3493543873 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.144757499 A.U. after 14 cycles Convg = 0.8569D-08 -V/T = 1.9987 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 -0.031102170 -0.058920594 0.023680159 2 6 -0.039814225 0.062108746 -0.013971555 3 6 0.073582667 -0.000059917 -0.025922316 4 6 -0.052272186 0.034054991 0.047826232 5 6 0.014490785 -0.025412216 0.004022223 6 6 -0.010181546 -0.023318485 -0.005433536 7 1 0.004420296 0.009350110 -0.006653751 8 1 0.008889570 0.006256564 -0.007073895 9 1 0.001069729 -0.004394992 -0.002392083 10 1 0.009044209 -0.007182751 -0.004739328 11 1 0.018840771 -0.003284364 -0.007850572 12 1 0.003032100 0.010802908 -0.001491579 ------------------------------------------------------------------- Cartesian Forces: Max 0.073582667 RMS 0.026619400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062383713 RMS 0.027557230 Search for a local minimum. Step number 9 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 1.86D-02 DEPred=-3.12D-02 R=-5.96D-01 Trust test=-5.96D-01 RLast= 8.18D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00242 0.00324 0.00455 0.00471 Eigenvalues --- 0.00497 0.00593 0.00842 0.00948 0.02014 Eigenvalues --- 0.13073 0.14498 0.15167 0.15878 0.16011 Eigenvalues --- 0.21773 0.22224 0.23195 0.25747 0.28417 Eigenvalues --- 0.32837 0.36647 0.36820 0.37069 0.37220 Eigenvalues --- 0.37249 0.37397 0.54398 0.58656 0.76406 RFO step: Lambda=-2.44040681D-02 EMin= 2.31765221D-03 Quartic linear search produced a step of -0.63688. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.20969038 RMS(Int)= 0.02628728 Iteration 2 RMS(Cart)= 0.06155425 RMS(Int)= 0.00197229 Iteration 3 RMS(Cart)= 0.00268692 RMS(Int)= 0.00132186 Iteration 4 RMS(Cart)= 0.00000385 RMS(Int)= 0.00132186 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36666 0.05786 0.02600 0.02821 0.05421 2.42088 R2 2.82220 0.05004 0.02942 0.01006 0.03948 2.86168 R3 2.02787 -0.01162 -0.00994 -0.00873 -0.01866 2.00920 R4 1.99864 0.00235 0.00231 -0.00317 -0.00087 1.99777 R5 2.35936 0.06238 0.02728 0.03253 0.05982 2.41918 R6 2.00131 0.00074 0.00103 -0.00391 -0.00288 1.99843 R7 2.83822 0.03330 0.00892 0.01659 0.02551 2.86373 R8 2.02781 -0.01096 -0.00960 -0.00859 -0.01819 2.00962 R9 2.74403 0.05543 0.06517 0.00424 0.06940 2.81343 R10 2.03246 0.00133 0.00068 0.00269 0.00337 2.03582 R11 2.03722 -0.00175 -0.00360 0.00230 -0.00130 2.03592 A1 1.10818 0.05430 0.00749 0.02469 0.03079 1.13897 A2 2.64069 -0.02614 0.00142 -0.01288 -0.01285 2.62784 A3 2.50599 -0.01738 0.00778 0.00384 0.01023 2.51622 A4 1.12031 0.04417 0.00359 0.02194 0.03009 1.15039 A5 2.62551 -0.01756 0.01048 -0.01555 -0.00052 2.62499 A6 2.48332 -0.00694 0.01502 0.00489 0.02446 2.50778 A7 2.08124 0.00912 0.00588 0.01419 0.02008 2.10132 A8 2.04637 -0.00254 -0.00757 0.00334 -0.00421 2.04216 A9 2.02355 -0.00659 -0.00269 -0.01004 -0.01273 2.01083 A10 2.04788 0.02497 0.03079 0.00598 0.03699 2.08487 A11 2.04768 -0.00397 -0.01604 0.00944 -0.00628 2.04139 A12 2.05834 -0.02001 -0.03407 0.00105 -0.03284 2.02549 A13 3.70971 -0.01812 -0.16506 0.12732 -0.03774 3.67197 A14 3.63193 -0.00636 -0.09336 0.11610 0.02274 3.65467 A15 3.50243 -0.01734 -0.13040 0.03049 -0.09991 3.40252 A16 2.80656 0.00766 0.10954 -0.09928 0.01026 2.81682 D1 1.66700 0.03922 0.19511 0.03853 0.23355 1.90054 D2 -2.00890 0.03488 0.14907 0.06996 0.21911 -1.78980 D3 -1.25082 -0.00255 0.01300 -0.01996 -0.00703 -1.25785 D4 1.35646 -0.00688 -0.03304 0.01147 -0.02147 1.33499 D5 -1.59267 -0.04796 -0.26016 -0.01628 -0.27642 -1.86908 D6 2.09934 -0.04580 -0.25100 -0.02731 -0.27830 1.82104 D7 1.24410 0.00471 0.01170 0.01034 0.02203 1.26613 D8 -1.34708 0.00686 0.02086 -0.00069 0.02015 -1.32693 D9 -1.47901 0.00201 -0.03773 0.03091 -0.00695 -1.48596 D10 2.20021 0.00128 0.00253 -0.00334 -0.00065 2.19956 D11 1.11913 0.00104 -0.04833 0.04575 -0.00274 1.11639 D12 -1.48484 0.00030 -0.00808 0.01151 0.00357 -1.48128 Item Value Threshold Converged? Maximum Force 0.062384 0.000450 NO RMS Force 0.027557 0.000300 NO Maximum Displacement 0.701765 0.001800 NO RMS Displacement 0.254380 0.001200 NO Predicted change in Energy=-1.835526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991252 -0.591428 -0.104739 2 6 0 -2.795587 0.624068 -0.458899 3 6 0 0.730407 0.659186 0.015448 4 6 0 -0.050111 0.924120 0.994961 5 6 0 -0.432200 -0.320021 0.218676 6 6 0 -1.618769 -0.312136 -0.680504 7 1 0 -3.620811 -1.349881 0.293822 8 1 0 -3.213821 1.590268 -0.554587 9 1 0 1.592811 0.960165 -0.517495 10 1 0 -0.327947 1.541460 1.815089 11 1 0 -0.209198 -1.269666 0.675887 12 1 0 -1.443675 -0.620918 -1.697710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.281072 0.000000 3 C 3.928006 3.557931 0.000000 4 C 3.486622 3.121118 1.280173 0.000000 5 C 2.593647 2.633630 1.533559 1.515419 0.000000 6 C 1.514338 1.520029 2.635611 2.606952 1.488802 7 H 1.063225 2.268052 4.800724 4.290988 3.351642 8 H 2.238682 1.057174 4.092529 3.585236 3.461871 9 H 4.857102 4.401639 1.057524 2.233386 2.506291 10 H 3.915117 3.478775 2.266545 1.063444 2.454489 11 H 2.968031 3.400497 2.244885 2.222569 1.077311 12 H 2.221130 2.216373 3.049625 3.402887 2.187728 6 7 8 9 10 6 C 0.000000 7 H 2.456501 0.000000 8 H 2.485797 3.087056 0.000000 9 H 3.458261 5.759896 4.847898 0.000000 10 H 3.366010 4.638648 3.734436 3.077038 0.000000 11 H 2.177970 3.433877 4.326783 3.105406 3.035509 12 H 1.077363 3.039327 3.054422 3.621184 4.273229 11 12 11 H 0.000000 12 H 2.752956 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 1.898585 -0.161521 -0.417346 2 6 0 1.512615 0.715010 0.433457 3 6 0 -1.942948 -0.131723 0.401778 4 6 0 -1.479676 0.700193 -0.453873 5 6 0 -0.661111 -0.567898 -0.318256 6 6 0 0.660327 -0.541845 0.367057 7 1 0 2.581385 -0.490352 -1.163068 8 1 0 1.708802 1.652796 0.880319 9 1 0 -2.712025 -0.324434 1.101592 10 1 0 -1.538602 1.631668 -0.963573 11 1 0 -0.755721 -1.297736 -1.105012 12 1 0 0.789405 -1.245243 1.172838 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6454972 2.6331600 2.4967993 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 196.8923159401 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.173087246 A.U. after 14 cycles Convg = 0.7512D-08 -V/T = 2.0014 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 -0.003517668 -0.008379134 0.001349483 2 6 -0.004657529 0.001174817 0.004233658 3 6 -0.000400150 0.002525581 0.002971434 4 6 -0.007148915 0.002419872 0.008316869 5 6 0.009519912 0.004662020 0.004507755 6 6 -0.004186381 -0.001312593 -0.010189604 7 1 0.001073012 0.003606908 -0.000755263 8 1 0.004158529 0.003743200 -0.000624179 9 1 0.000267510 -0.003735121 -0.005161923 10 1 0.001779898 -0.001452966 -0.003078379 11 1 0.000367314 -0.000961948 -0.002604188 12 1 0.002744467 -0.002290636 0.001034337 ------------------------------------------------------------------- Cartesian Forces: Max 0.010189604 RMS 0.004236755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011149131 RMS 0.004215668 Search for a local minimum. Step number 10 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 DE= -9.73D-03 DEPred=-1.84D-02 R= 5.30D-01 SS= 1.41D+00 RLast= 4.07D-01 DXNew= 3.5676D-01 1.2219D+00 Trust test= 5.30D-01 RLast= 4.07D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00238 0.00243 0.00246 0.00438 Eigenvalues --- 0.00462 0.00483 0.00837 0.00930 0.02447 Eigenvalues --- 0.12611 0.14527 0.15012 0.15994 0.16055 Eigenvalues --- 0.21590 0.22461 0.23113 0.26396 0.28817 Eigenvalues --- 0.32517 0.36782 0.36836 0.37122 0.37218 Eigenvalues --- 0.37249 0.37386 0.54528 0.68950 0.98511 RFO step: Lambda=-1.15029147D-02 EMin= 2.30512791D-03 Quartic linear search produced a step of -0.15945. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.16616918 RMS(Int)= 0.03806516 Iteration 2 RMS(Cart)= 0.10161254 RMS(Int)= 0.00738072 Iteration 3 RMS(Cart)= 0.00625123 RMS(Int)= 0.00563918 Iteration 4 RMS(Cart)= 0.00001971 RMS(Int)= 0.00563918 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00563918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42088 0.00357 -0.00213 0.05807 0.05594 2.47681 R2 2.86168 0.00435 0.00107 0.03546 0.03653 2.89821 R3 2.00920 -0.00349 0.00049 -0.02209 -0.02160 1.98761 R4 1.99777 0.00183 0.00072 0.00562 0.00633 2.00410 R5 2.41918 0.00209 -0.00271 0.06494 0.06223 2.48141 R6 1.99843 0.00176 0.00072 0.00365 0.00437 2.00280 R7 2.86373 -0.00011 -0.00183 0.02986 0.02802 2.89175 R8 2.00962 -0.00368 0.00050 -0.02279 -0.02230 1.98732 R9 2.81343 0.00628 0.00525 0.06078 0.06602 2.87945 R10 2.03582 -0.00018 -0.00037 0.00135 0.00098 2.03681 R11 2.03592 0.00009 -0.00069 0.00122 0.00053 2.03645 A1 1.13897 -0.00325 -0.00303 0.03864 0.01556 1.15453 A2 2.62784 0.00013 0.00240 -0.04389 -0.06283 2.56501 A3 2.51622 0.00324 0.00032 0.01169 -0.00606 2.51016 A4 1.15039 -0.01115 -0.00390 0.01110 0.00531 1.15570 A5 2.62499 0.00447 0.00271 -0.03446 -0.03366 2.59133 A6 2.50778 0.00666 -0.00014 0.02238 0.02038 2.52815 A7 2.10132 -0.00046 -0.00173 0.00589 0.00410 2.10543 A8 2.04216 0.00183 -0.00122 0.01594 0.01457 2.05673 A9 2.01083 -0.00072 0.00136 -0.03233 -0.03097 1.97986 A10 2.08487 0.00164 0.00181 0.01898 0.02080 2.10567 A11 2.04139 0.00170 -0.00301 0.01994 0.01684 2.05823 A12 2.02549 -0.00237 -0.00329 -0.04920 -0.05241 1.97309 A13 3.67197 -0.01044 -0.03531 -0.19900 -0.23430 3.43767 A14 3.65467 -0.01102 -0.02700 -0.24176 -0.26876 3.38591 A15 3.40252 -0.00188 -0.01672 -0.00003 -0.01675 3.38577 A16 2.81682 0.00486 0.02579 0.04339 0.06918 2.88600 D1 1.90054 -0.00683 0.01161 -0.31719 -0.30209 1.59845 D2 -1.78980 -0.00573 0.00238 -0.35215 -0.34655 -2.13635 D3 -1.25785 -0.00033 0.00438 0.03670 0.03786 -1.21999 D4 1.33499 0.00078 -0.00485 0.00175 -0.00660 1.32839 D5 -1.86908 0.00232 -0.02106 0.12167 0.10037 -1.76871 D6 1.82104 0.00127 -0.01847 0.15201 0.13354 1.95458 D7 1.26613 0.00048 -0.00058 -0.01837 -0.01894 1.24719 D8 -1.32693 -0.00058 0.00201 0.01198 0.01422 -1.31270 D9 -1.48596 0.00152 -0.00834 0.09186 0.08353 -1.40242 D10 2.19956 -0.00080 0.00074 0.10576 0.10622 2.30578 D11 1.11639 0.00331 -0.01166 0.07612 0.06473 1.18112 D12 -1.48128 0.00100 -0.00259 0.09001 0.08741 -1.39386 Item Value Threshold Converged? Maximum Force 0.011149 0.000450 NO RMS Force 0.004216 0.000300 NO Maximum Displacement 0.852198 0.001800 NO RMS Displacement 0.242612 0.001200 NO Predicted change in Energy=-8.212636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.028281 -0.625478 -0.246255 2 6 0 -2.695505 0.637512 -0.355720 3 6 0 0.649358 0.767242 0.004388 4 6 0 -0.151522 0.960106 1.026953 5 6 0 -0.436371 -0.329921 0.254716 6 6 0 -1.591988 -0.402789 -0.735751 7 1 0 -3.679362 -1.331856 0.181995 8 1 0 -2.762857 1.687874 -0.225656 9 1 0 1.349882 0.975374 -0.763208 10 1 0 -0.489366 1.595826 1.793555 11 1 0 -0.234780 -1.266825 0.747966 12 1 0 -1.309359 -0.831848 -1.683033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310674 0.000000 3 C 3.940498 3.366693 0.000000 4 C 3.522907 2.913366 1.313106 0.000000 5 C 2.656374 2.532241 1.563726 1.530248 0.000000 6 C 1.533666 1.563457 2.634466 2.653215 1.523741 7 H 1.051796 2.266168 4.814102 4.291002 3.395019 8 H 2.328620 1.060525 3.541708 2.986260 3.116856 9 H 4.690232 4.079872 1.059837 2.336477 2.435296 10 H 3.942221 3.225648 2.276920 1.051645 2.465631 11 H 3.033718 3.301483 2.339238 2.245882 1.077832 12 H 2.249802 2.417060 3.039909 3.449016 2.183783 6 7 8 9 10 6 C 0.000000 7 H 2.462225 0.000000 8 H 2.449898 3.181969 0.000000 9 H 3.248798 5.613378 4.208472 0.000000 10 H 3.406997 4.620014 3.042113 3.210114 0.000000 11 H 2.188604 3.491374 4.008660 3.134048 3.058241 12 H 1.077643 3.057000 3.253552 3.344203 4.318872 11 12 11 H 0.000000 12 H 2.693266 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 1.975938 -0.082996 -0.299517 2 6 0 1.328987 0.765856 0.461253 3 6 0 -1.900151 -0.184859 0.402682 4 6 0 -1.448492 0.735669 -0.417610 5 6 0 -0.633832 -0.559589 -0.434727 6 6 0 0.690711 -0.653620 0.312621 7 1 0 2.684737 -0.218465 -1.064714 8 1 0 1.059448 1.699569 0.885801 9 1 0 -2.432960 -0.626871 1.205175 10 1 0 -1.495082 1.726875 -0.765890 11 1 0 -0.666209 -1.162866 -1.327325 12 1 0 0.771099 -1.541012 0.918745 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9642342 2.7695363 2.5547883 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 196.0624493017 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.152810585 A.U. after 15 cycles Convg = 0.5229D-08 -V/T = 2.0030 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 0.021730038 0.040902246 0.016391611 2 6 0.007778170 -0.043427901 -0.030310808 3 6 -0.038794136 -0.027275662 0.023006588 4 6 0.019787788 -0.007302326 -0.042145204 5 6 0.001341401 -0.000756310 0.001508389 6 6 -0.005547304 0.011383040 0.028879717 7 1 -0.007654609 -0.004455980 -0.000321625 8 1 -0.010610349 -0.002350085 -0.001945367 9 1 0.005620686 0.009322105 0.009276792 10 1 -0.000294975 0.004353734 0.006000598 11 1 0.013344832 0.001759741 -0.002364371 12 1 -0.006701543 0.017847399 -0.007976321 ------------------------------------------------------------------- Cartesian Forces: Max 0.043427901 RMS 0.018522775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043355812 RMS 0.016805684 Search for a local minimum. Step number 11 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 DE= 2.03D-02 DEPred=-8.21D-03 R=-2.47D+00 Trust test=-2.47D+00 RLast= 6.55D-01 DXMaxT set to 1.78D-01 ITU= -1 1 -1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00251 0.00294 0.00441 0.00462 Eigenvalues --- 0.00486 0.00685 0.00994 0.01497 0.12333 Eigenvalues --- 0.12784 0.14621 0.15101 0.16004 0.16183 Eigenvalues --- 0.21521 0.22594 0.23184 0.27078 0.28672 Eigenvalues --- 0.32023 0.36762 0.37015 0.37062 0.37216 Eigenvalues --- 0.37249 0.37442 0.54454 0.66364 0.76490 RFO step: Lambda=-4.03749560D-03 EMin= 2.24264469D-03 Quartic linear search produced a step of -0.82814. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.16100104 RMS(Int)= 0.04481881 Iteration 2 RMS(Cart)= 0.11386543 RMS(Int)= 0.00639821 Iteration 3 RMS(Cart)= 0.00892317 RMS(Int)= 0.00099565 Iteration 4 RMS(Cart)= 0.00004548 RMS(Int)= 0.00099538 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47681 -0.04204 -0.04633 -0.00719 -0.05351 2.42330 R2 2.89821 -0.01471 -0.03025 0.01555 -0.01470 2.88351 R3 1.98761 0.00760 0.01789 -0.00762 0.01026 1.99787 R4 2.00410 -0.00189 -0.00524 0.00750 0.00226 2.00636 R5 2.48141 -0.04336 -0.05154 -0.01010 -0.06164 2.41977 R6 2.00280 -0.00117 -0.00362 0.00735 0.00373 2.00653 R7 2.89175 -0.02216 -0.02321 0.00205 -0.02115 2.87060 R8 1.98732 0.00710 0.01846 -0.00880 0.00966 1.99698 R9 2.87945 -0.00228 -0.05468 0.03076 -0.02392 2.85553 R10 2.03681 -0.00012 -0.00082 -0.00082 -0.00164 2.03517 R11 2.03645 -0.00201 -0.00044 -0.00001 -0.00045 2.03600 A1 1.15453 -0.01746 -0.01288 0.00565 -0.00926 1.14527 A2 2.56501 0.01407 0.05203 -0.01132 0.03868 2.60370 A3 2.51016 0.01722 0.00502 0.02106 0.02405 2.53421 A4 1.15570 -0.02291 -0.00440 -0.03265 -0.03588 1.11982 A5 2.59133 0.01099 0.02788 -0.00822 0.02085 2.61218 A6 2.52815 0.01362 -0.01687 0.02111 0.00536 2.53351 A7 2.10543 -0.01088 -0.00340 -0.00649 -0.01145 2.09397 A8 2.05673 0.00057 -0.01206 0.03780 0.02407 2.08080 A9 1.97986 0.01050 0.02565 0.01260 0.03660 2.01646 A10 2.10567 -0.00333 -0.01723 0.01648 -0.00279 2.10288 A11 2.05823 0.00175 -0.01395 0.04224 0.02616 2.08439 A12 1.97309 0.00163 0.04340 -0.00939 0.03180 2.00489 A13 3.43767 0.02177 0.19404 -0.08077 0.11326 3.55093 A14 3.38591 0.02791 0.22257 -0.10746 0.11511 3.50102 A15 3.38577 -0.00109 0.01387 0.01719 0.03106 3.41683 A16 2.88600 -0.00594 -0.05729 0.06046 0.00317 2.88917 D1 1.59845 0.03865 0.25017 0.07927 0.32916 1.92761 D2 -2.13635 0.03933 0.28699 0.16703 0.45432 -1.68203 D3 -1.21999 -0.00029 -0.03136 0.04171 0.01006 -1.20993 D4 1.32839 0.00038 0.00547 0.12947 0.13522 1.46361 D5 -1.76871 -0.01044 -0.08312 0.19208 0.10922 -1.65949 D6 1.95458 -0.01430 -0.11059 0.10540 -0.00523 1.94935 D7 1.24719 0.00214 0.01569 0.03401 0.04974 1.29693 D8 -1.31270 -0.00171 -0.01178 -0.05266 -0.06471 -1.37741 D9 -1.40242 0.00132 -0.06918 0.16376 0.09454 -1.30789 D10 2.30578 0.00053 -0.08796 0.06416 -0.02413 2.28165 D11 1.18112 0.00232 -0.05361 0.25508 0.20180 1.38292 D12 -1.39386 0.00154 -0.07239 0.15549 0.08314 -1.31073 Item Value Threshold Converged? Maximum Force 0.043356 0.000450 NO RMS Force 0.016806 0.000300 NO Maximum Displacement 1.015112 0.001800 NO RMS Displacement 0.258307 0.001200 NO Predicted change in Energy=-2.462926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982700 -0.527518 -0.094914 2 6 0 -2.713059 0.633891 -0.566996 3 6 0 0.554934 0.757854 0.029796 4 6 0 -0.076934 0.835480 1.140816 5 6 0 -0.378442 -0.387499 0.291733 6 6 0 -1.565857 -0.383689 -0.642826 7 1 0 -3.673394 -1.182826 0.364696 8 1 0 -2.966181 1.646230 -0.762830 9 1 0 1.204410 1.108776 -0.733407 10 1 0 -0.369252 1.397712 1.986502 11 1 0 -0.061668 -1.357578 0.635908 12 1 0 -1.352009 -0.705617 -1.648528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.282357 0.000000 3 C 3.765978 3.324351 0.000000 4 C 3.439225 3.147446 1.280488 0.000000 5 C 2.636525 2.689069 1.500546 1.519055 0.000000 6 C 1.525890 1.535348 2.500659 2.623860 1.511082 7 H 1.057227 2.256270 4.664457 4.196480 3.390365 8 H 2.274108 1.061721 3.716951 3.553721 3.456090 9 H 4.540597 3.949655 1.061811 2.286754 2.407317 10 H 3.856022 3.549254 2.256598 1.056759 2.461566 11 H 3.123384 3.527436 2.285306 2.250482 1.076965 12 H 2.259334 2.194642 2.931715 3.432381 2.194002 6 7 8 9 10 6 C 0.000000 7 H 2.468893 0.000000 8 H 2.468984 3.126504 0.000000 9 H 3.148021 5.500022 4.205182 0.000000 10 H 3.393909 4.495195 3.790070 3.155598 0.000000 11 H 2.201410 3.626108 4.406306 3.092067 3.083883 12 H 1.077407 3.109603 2.986838 3.265693 4.313148 11 12 11 H 0.000000 12 H 2.703457 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 1.858936 -0.128303 -0.448818 2 6 0 1.469843 0.741213 0.409661 3 6 0 -1.778392 0.041388 0.512244 4 6 0 -1.501940 0.582470 -0.614900 5 6 0 -0.715089 -0.670669 -0.271336 6 6 0 0.646374 -0.554128 0.373804 7 1 0 2.531020 -0.410542 -1.214567 8 1 0 1.530036 1.698308 0.865290 9 1 0 -2.261593 -0.021753 1.455628 10 1 0 -1.582134 1.401857 -1.277405 11 1 0 -0.884204 -1.569899 -0.839350 12 1 0 0.788491 -1.169793 1.246481 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7475625 2.7399815 2.6547309 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 197.6267821409 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.168256668 A.U. after 14 cycles Convg = 0.4230D-08 -V/T = 2.0016 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 -0.001334464 -0.003257962 -0.009370845 2 6 0.013592688 0.005562107 0.010318133 3 6 0.021898305 -0.007432045 -0.002125108 4 6 -0.010053302 0.007590010 -0.003089466 5 6 -0.015571529 0.007297351 -0.011414993 6 6 -0.014564193 -0.002215770 0.005333199 7 1 -0.001569789 -0.000992151 0.000412164 8 1 -0.002052707 -0.002760073 0.001477191 9 1 0.001218278 0.004811614 0.006799186 10 1 0.001606112 0.000050606 0.002616304 11 1 0.005811359 0.002068201 -0.004553150 12 1 0.001019242 -0.010721887 0.003597385 ------------------------------------------------------------------- Cartesian Forces: Max 0.021898305 RMS 0.007613980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027666995 RMS 0.009442099 Search for a local minimum. Step number 12 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 12 10 DE= 4.83D-03 DEPred=-2.46D-03 R=-1.96D+00 Trust test=-1.96D+00 RLast= 5.36D-01 DXMaxT set to 8.92D-02 ITU= -1 -1 1 -1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.72177. Iteration 1 RMS(Cart)= 0.16701095 RMS(Int)= 0.01034240 Iteration 2 RMS(Cart)= 0.01471203 RMS(Int)= 0.00032544 Iteration 3 RMS(Cart)= 0.00008912 RMS(Int)= 0.00032283 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42330 0.00062 -0.00175 0.00000 -0.00175 2.42155 R2 2.88351 -0.00688 -0.01576 0.00000 -0.01576 2.86776 R3 1.99787 0.00182 0.00818 0.00000 0.00818 2.00605 R4 2.00636 -0.00241 -0.00620 0.00000 -0.00620 2.00016 R5 2.41977 0.00753 -0.00043 0.00000 -0.00043 2.41934 R6 2.00653 -0.00255 -0.00585 0.00000 -0.00585 2.00068 R7 2.87060 0.00916 -0.00496 0.00000 -0.00496 2.86564 R8 1.99698 0.00168 0.00912 0.00000 0.00912 2.00610 R9 2.85553 -0.00327 -0.03039 0.00000 -0.03039 2.82514 R10 2.03517 -0.00161 0.00047 0.00000 0.00047 2.03564 R11 2.03600 -0.00002 -0.00006 0.00000 -0.00006 2.03594 A1 1.14527 -0.00798 -0.00455 0.00000 -0.00453 1.14074 A2 2.60370 0.00360 0.01743 0.00000 0.01744 2.62114 A3 2.53421 0.00432 -0.01299 0.00000 -0.01297 2.52124 A4 1.11982 0.02650 0.02207 0.00000 0.02314 1.14297 A5 2.61218 -0.01174 0.00925 0.00000 0.01033 2.62251 A6 2.53351 -0.00953 -0.01857 0.00000 -0.01750 2.51601 A7 2.09397 0.00429 0.00530 0.00000 0.00550 2.09947 A8 2.08080 -0.00150 -0.02789 0.00000 -0.02771 2.05308 A9 2.01646 -0.00447 -0.00406 0.00000 -0.00382 2.01264 A10 2.10288 0.00387 -0.01300 0.00000 -0.01275 2.09013 A11 2.08439 -0.00303 -0.03104 0.00000 -0.03085 2.05354 A12 2.00489 -0.00080 0.01487 0.00000 0.01523 2.02012 A13 3.55093 0.00498 0.08736 0.00000 0.08736 3.63829 A14 3.50102 0.01517 0.11090 0.00000 0.11090 3.61192 A15 3.41683 0.00277 -0.01033 0.00000 -0.01033 3.40650 A16 2.88917 -0.00532 -0.05222 0.00000 -0.05222 2.83695 D1 1.92761 -0.01660 -0.01954 0.00000 -0.01936 1.90825 D2 -1.68203 -0.01673 -0.07778 0.00000 -0.07796 -1.75999 D3 -1.20993 -0.00017 -0.03459 0.00000 -0.03441 -1.24434 D4 1.46361 -0.00030 -0.09283 0.00000 -0.09301 1.37060 D5 -1.65949 -0.02767 -0.15128 0.00000 -0.15133 -1.81082 D6 1.94935 -0.02248 -0.09261 0.00000 -0.09249 1.85686 D7 1.29693 -0.00010 -0.02223 0.00000 -0.02235 1.27458 D8 -1.37741 0.00509 0.03644 0.00000 0.03649 -1.34092 D9 -1.30789 0.00258 -0.12853 0.00000 -0.12845 -1.43634 D10 2.28165 0.00335 -0.05925 0.00000 -0.05941 2.22224 D11 1.38292 -0.00177 -0.19238 0.00000 -0.19222 1.19071 D12 -1.31073 -0.00101 -0.12310 0.00000 -0.12318 -1.43390 Item Value Threshold Converged? Maximum Force 0.027667 0.000450 NO RMS Force 0.009442 0.000300 NO Maximum Displacement 0.558168 0.001800 NO RMS Displacement 0.166802 0.001200 NO Predicted change in Energy=-9.969591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990665 -0.574521 -0.110680 2 6 0 -2.771382 0.626635 -0.499526 3 6 0 0.685998 0.687831 0.027533 4 6 0 -0.064704 0.900190 1.042628 5 6 0 -0.420071 -0.340093 0.245774 6 6 0 -1.600918 -0.334659 -0.671067 7 1 0 -3.640878 -1.304268 0.303559 8 1 0 -3.143031 1.609487 -0.626700 9 1 0 1.499780 1.006118 -0.570241 10 1 0 -0.350880 1.504647 1.867063 11 1 0 -0.174635 -1.297093 0.675082 12 1 0 -1.408764 -0.649057 -1.683474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.281429 0.000000 3 C 3.889793 3.497859 0.000000 4 C 3.473635 3.127168 1.280261 0.000000 5 C 2.605758 2.649283 1.525663 1.516431 0.000000 6 C 1.517552 1.524303 2.600676 2.611811 1.495001 7 H 1.061556 2.264808 4.771426 4.265546 3.362525 8 H 2.249307 1.058439 3.992360 3.572934 3.460721 9 H 4.782648 4.288571 1.058717 2.249484 2.482739 10 H 3.899087 3.497210 2.264107 1.061584 2.456915 11 H 3.011571 3.438536 2.258303 2.230521 1.077215 12 H 2.231960 2.210396 3.017092 3.411495 2.189743 6 7 8 9 10 6 C 0.000000 7 H 2.459974 0.000000 8 H 2.481891 3.098903 0.000000 9 H 3.379672 5.703313 4.682194 0.000000 10 H 3.374574 4.599852 3.745124 3.100634 0.000000 11 H 2.184646 3.486104 4.353644 3.107938 3.049857 12 H 1.077375 3.059401 3.037346 3.526829 4.285309 11 12 11 H 0.000000 12 H 2.739674 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 1.890704 -0.143524 -0.424064 2 6 0 1.499907 0.715593 0.442686 3 6 0 -1.902697 -0.095115 0.435157 4 6 0 -1.483382 0.679133 -0.494242 5 6 0 -0.674173 -0.591598 -0.321071 6 6 0 0.656515 -0.551374 0.359134 7 1 0 2.573969 -0.445533 -1.178279 8 1 0 1.655076 1.653454 0.908126 9 1 0 -2.602351 -0.271697 1.209873 10 1 0 -1.547462 1.591911 -1.032470 11 1 0 -0.787734 -1.361618 -1.065763 12 1 0 0.787256 -1.245209 1.172914 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3782466 2.6584404 2.5369881 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 197.0231145037 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.173886622 A.U. after 14 cycles Convg = 0.8577D-08 -V/T = 2.0015 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 -0.003156516 -0.006603378 -0.001547586 2 6 0.000483622 0.002399335 0.005913342 3 6 0.004583689 -0.001428110 0.002055745 4 6 -0.007456419 0.003981401 0.004778446 5 6 0.003011314 0.006309970 -0.000871883 6 6 -0.006599364 -0.000817761 -0.005356390 7 1 0.000427693 0.002281365 -0.000528010 8 1 0.002624136 0.001595376 -0.000146423 9 1 -0.000014772 -0.001657803 -0.001576343 10 1 0.001694593 -0.001147923 -0.001442212 11 1 0.002071038 -0.000238103 -0.003118380 12 1 0.002330986 -0.004674368 0.001839692 ------------------------------------------------------------------- Cartesian Forces: Max 0.007456419 RMS 0.003384587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009456236 RMS 0.003178867 Search for a local minimum. Step number 13 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 12 10 13 ITU= 0 -1 -1 1 -1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00242 0.00248 0.00436 0.00457 Eigenvalues --- 0.00488 0.00672 0.00870 0.05290 0.10981 Eigenvalues --- 0.12390 0.14670 0.15264 0.15944 0.16063 Eigenvalues --- 0.22364 0.23127 0.24802 0.27017 0.29485 Eigenvalues --- 0.34428 0.36779 0.36896 0.37178 0.37247 Eigenvalues --- 0.37290 0.37818 0.54675 0.72091 1.15350 RFO step: Lambda=-8.34087279D-03 EMin= 1.25975693D-03 Quartic linear search produced a step of 0.00018. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.08490891 RMS(Int)= 0.00329237 Iteration 2 RMS(Cart)= 0.00562154 RMS(Int)= 0.00090324 Iteration 3 RMS(Cart)= 0.00001808 RMS(Int)= 0.00090320 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42155 0.00251 0.00000 0.00596 0.00596 2.42751 R2 2.86776 0.00115 0.00000 0.01655 0.01655 2.88431 R3 2.00605 -0.00204 0.00000 -0.01042 -0.01042 1.99563 R4 2.00016 0.00058 0.00000 0.00469 0.00469 2.00485 R5 2.41934 0.00298 0.00000 0.00578 0.00578 2.42512 R6 2.00068 0.00038 0.00000 0.00428 0.00428 2.00496 R7 2.86564 0.00140 0.00000 0.00724 0.00724 2.87288 R8 2.00610 -0.00223 0.00000 -0.01150 -0.01150 1.99460 R9 2.82514 0.00286 0.00000 0.02594 0.02594 2.85108 R10 2.03564 -0.00056 0.00000 0.00032 0.00032 2.03596 R11 2.03594 0.00004 0.00000 0.00108 0.00108 2.03702 A1 1.14074 -0.00495 0.00000 0.00404 0.00134 1.14208 A2 2.62114 0.00130 0.00000 -0.01977 -0.02250 2.59864 A3 2.52124 0.00375 0.00000 0.01721 0.01454 2.53579 A4 1.14297 -0.00357 0.00000 -0.01965 -0.02002 1.12295 A5 2.62251 0.00109 0.00000 -0.00589 -0.00626 2.61625 A6 2.51601 0.00282 0.00000 0.02827 0.02790 2.54391 A7 2.09947 0.00007 0.00000 -0.00405 -0.00458 2.09489 A8 2.05308 0.00119 0.00000 0.02920 0.02875 2.08183 A9 2.01264 -0.00133 0.00000 0.00290 0.00225 2.01489 A10 2.09013 0.00230 0.00000 0.01478 0.01346 2.10359 A11 2.05354 0.00035 0.00000 0.03751 0.03642 2.08996 A12 2.02012 -0.00198 0.00000 -0.00942 -0.01105 2.00906 A13 3.63829 -0.00598 -0.00001 -0.02654 -0.02655 3.61175 A14 3.61192 -0.00378 -0.00001 -0.00492 -0.00492 3.60700 A15 3.40650 -0.00081 0.00000 0.02417 0.02417 3.43067 A16 2.83695 0.00232 0.00000 0.00414 0.00414 2.84109 D1 1.90825 -0.00946 0.00000 -0.14694 -0.14746 1.76079 D2 -1.75999 -0.00871 0.00001 -0.06247 -0.06164 -1.82163 D3 -1.24434 -0.00028 0.00000 -0.02046 -0.02129 -1.26563 D4 1.37060 0.00047 0.00001 0.06401 0.06453 1.43513 D5 -1.81082 -0.00543 0.00001 -0.01153 -0.01128 -1.82210 D6 1.85686 -0.00491 0.00001 -0.07038 -0.07062 1.78625 D7 1.27458 0.00014 0.00000 0.03206 0.03231 1.30689 D8 -1.34092 0.00066 0.00000 -0.02678 -0.02702 -1.36794 D9 -1.43634 0.00175 0.00001 0.09556 0.09527 -1.34107 D10 2.22224 0.00037 0.00000 -0.00079 -0.00021 2.22203 D11 1.19071 0.00194 0.00001 0.16072 0.16015 1.35086 D12 -1.43390 0.00057 0.00001 0.06436 0.06468 -1.36923 Item Value Threshold Converged? Maximum Force 0.009456 0.000450 NO RMS Force 0.003179 0.000300 NO Maximum Displacement 0.275452 0.001800 NO RMS Displacement 0.087444 0.001200 NO Predicted change in Energy=-3.092178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.015470 -0.580967 -0.140615 2 6 0 -2.713878 0.624314 -0.466955 3 6 0 0.636003 0.703809 0.024597 4 6 0 -0.131507 0.921145 1.029884 5 6 0 -0.418780 -0.348545 0.244669 6 6 0 -1.601971 -0.407068 -0.689618 7 1 0 -3.697327 -1.253556 0.304271 8 1 0 -2.997268 1.645483 -0.516520 9 1 0 1.447908 1.024525 -0.578421 10 1 0 -0.419314 1.526938 1.844901 11 1 0 -0.092667 -1.296836 0.638557 12 1 0 -1.375878 -0.724026 -1.694799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284585 0.000000 3 C 3.874429 3.386687 0.000000 4 C 3.455958 2.999546 1.283319 0.000000 5 C 2.635387 2.592362 1.506137 1.520263 0.000000 6 C 1.526311 1.532862 2.598591 2.623566 1.508727 7 H 1.056044 2.255739 4.763113 4.239211 3.401686 8 H 2.258034 1.060921 3.792126 3.335959 3.347262 9 H 4.763510 4.182470 1.060981 2.256520 2.459130 10 H 3.889159 3.380004 2.259368 1.055496 2.465397 11 H 3.108433 3.432743 2.215961 2.252572 1.077382 12 H 2.263673 2.261829 3.007108 3.417447 2.195122 6 7 8 9 10 6 C 0.000000 7 H 2.468780 0.000000 8 H 2.487928 3.093252 0.000000 9 H 3.370992 5.695809 4.488765 0.000000 10 H 3.400417 4.566186 3.498029 3.100230 0.000000 11 H 2.198575 3.620386 4.292803 3.040250 3.087987 12 H 1.077947 3.108988 3.103518 3.503926 4.302479 11 12 11 H 0.000000 12 H 2.723837 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 1.916650 -0.093387 -0.391510 2 6 0 1.410552 0.709464 0.474199 3 6 0 -1.872738 -0.118906 0.415388 4 6 0 -1.441569 0.720271 -0.454545 5 6 0 -0.671838 -0.587561 -0.363489 6 6 0 0.674067 -0.625680 0.317204 7 1 0 2.619969 -0.268559 -1.159550 8 1 0 1.434908 1.656439 0.951900 9 1 0 -2.573740 -0.350784 1.177298 10 1 0 -1.512985 1.659290 -0.931215 11 1 0 -0.835321 -1.348184 -1.108793 12 1 0 0.776417 -1.373412 1.086874 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1719882 2.7468322 2.5784241 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 197.4828012192 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.174213197 A.U. after 14 cycles Convg = 0.7661D-08 -V/T = 2.0017 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 0.007002498 0.002372369 0.001764437 2 6 -0.000520330 -0.004736217 -0.003990475 3 6 0.006299551 0.007760856 -0.000660585 4 6 -0.000757016 -0.003851353 -0.001235967 5 6 -0.001481377 -0.008814592 -0.004515748 6 6 -0.003576351 0.012253260 0.005175563 7 1 -0.002141234 -0.002434794 -0.000559952 8 1 0.001824388 -0.001202549 -0.001482101 9 1 -0.001430143 -0.000853738 -0.000052577 10 1 -0.000809127 0.000923772 0.002234916 11 1 -0.001578334 0.000203924 0.001941511 12 1 -0.002832525 -0.001620937 0.001380979 ------------------------------------------------------------------- Cartesian Forces: Max 0.012253260 RMS 0.003907358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012380957 RMS 0.004098031 Search for a local minimum. Step number 14 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 12 10 13 14 DE= -3.27D-04 DEPred=-3.09D-03 R= 1.06D-01 Trust test= 1.06D-01 RLast= 2.88D-01 DXMaxT set to 8.92D-02 ITU= 0 0 -1 -1 1 -1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00239 0.00276 0.00448 0.00456 Eigenvalues --- 0.00482 0.00691 0.01820 0.07399 0.12655 Eigenvalues --- 0.13712 0.14950 0.15431 0.16050 0.16411 Eigenvalues --- 0.21737 0.23117 0.25538 0.27413 0.30343 Eigenvalues --- 0.34847 0.36727 0.37061 0.37241 0.37252 Eigenvalues --- 0.37297 0.43636 0.55920 0.71805 1.01275 RFO step: Lambda=-2.48273378D-03 EMin= 1.86621151D-03 Quartic linear search produced a step of -0.44847. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.15671700 RMS(Int)= 0.00859495 Iteration 2 RMS(Cart)= 0.01229605 RMS(Int)= 0.00021024 Iteration 3 RMS(Cart)= 0.00008704 RMS(Int)= 0.00020606 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42751 -0.00385 -0.00267 0.00208 -0.00059 2.42692 R2 2.88431 -0.00663 -0.00742 -0.00066 -0.00808 2.87623 R3 1.99563 0.00270 0.00467 -0.00197 0.00270 1.99833 R4 2.00485 -0.00158 -0.00210 0.00027 -0.00184 2.00301 R5 2.42512 0.00216 -0.00259 0.00485 0.00225 2.42738 R6 2.00496 -0.00132 -0.00192 0.00025 -0.00167 2.00329 R7 2.87288 0.00423 -0.00325 0.00577 0.00253 2.87541 R8 1.99460 0.00248 0.00516 -0.00253 0.00263 1.99723 R9 2.85108 -0.00138 -0.01163 0.00768 -0.00396 2.84712 R10 2.03596 0.00005 -0.00014 0.00014 0.00000 2.03595 R11 2.03702 -0.00140 -0.00048 -0.00045 -0.00094 2.03609 A1 1.14208 -0.00946 -0.00060 -0.01452 -0.01474 1.12734 A2 2.59864 0.00551 0.01009 0.00188 0.01235 2.61099 A3 2.53579 0.00484 -0.00652 0.01407 0.00793 2.54371 A4 1.12295 0.01238 0.00898 0.00377 0.01289 1.13584 A5 2.61625 -0.00571 0.00281 -0.00655 -0.00360 2.61265 A6 2.54391 -0.00668 -0.01251 0.00294 -0.00942 2.53448 A7 2.09489 -0.00036 0.00205 -0.00558 -0.00365 2.09124 A8 2.08183 -0.00149 -0.01289 0.00082 -0.01222 2.06961 A9 2.01489 0.00066 -0.00101 -0.00399 -0.00511 2.00978 A10 2.10359 0.00091 -0.00604 0.00478 -0.00079 2.10281 A11 2.08996 -0.00263 -0.01633 0.00493 -0.01102 2.07893 A12 2.00906 0.00055 0.00496 -0.00444 0.00111 2.01017 A13 3.61175 -0.00242 0.01190 -0.04743 -0.03553 3.57622 A14 3.60700 -0.00203 0.00221 0.00931 0.01151 3.61851 A15 3.43067 -0.00338 -0.01084 -0.04196 -0.05280 3.37787 A16 2.84109 0.00011 -0.00186 -0.03884 -0.04070 2.80039 D1 1.76079 0.00831 0.06613 -0.01329 0.05308 1.81388 D2 -1.82163 0.00540 0.02764 -0.00075 0.02663 -1.79500 D3 -1.26563 0.00071 0.00955 -0.02419 -0.01438 -1.28001 D4 1.43513 -0.00219 -0.02894 -0.01165 -0.04083 1.39430 D5 -1.82210 0.00003 0.00506 -0.01440 -0.00936 -1.83147 D6 1.78625 0.00270 0.03167 0.00760 0.03929 1.82554 D7 1.30689 -0.00109 -0.01449 -0.00251 -0.01703 1.28986 D8 -1.36794 0.00157 0.01212 0.01948 0.03162 -1.33632 D9 -1.34107 0.00131 -0.04272 0.21726 0.17465 -1.16642 D10 2.22203 0.00486 0.00009 0.20314 0.20301 2.42505 D11 1.35086 -0.00180 -0.07182 0.19734 0.12574 1.47660 D12 -1.36923 0.00175 -0.02900 0.18322 0.15410 -1.21512 Item Value Threshold Converged? Maximum Force 0.012381 0.000450 NO RMS Force 0.004098 0.000300 NO Maximum Displacement 0.469266 0.001800 NO RMS Displacement 0.160213 0.001200 NO Predicted change in Energy=-1.936636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001681 -0.515315 -0.063332 2 6 0 -2.669455 0.634432 -0.529227 3 6 0 0.602183 0.762355 0.038748 4 6 0 -0.143563 0.838889 1.081808 5 6 0 -0.389697 -0.380612 0.205735 6 6 0 -1.610459 -0.435932 -0.675528 7 1 0 -3.702001 -1.128306 0.438705 8 1 0 -2.887717 1.644550 -0.764845 9 1 0 1.333120 1.238083 -0.563928 10 1 0 -0.442682 1.355971 1.953685 11 1 0 -0.021210 -1.336881 0.538173 12 1 0 -1.446988 -0.842018 -1.660043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284271 0.000000 3 C 3.825010 3.323038 0.000000 4 C 3.363637 3.002893 1.284512 0.000000 5 C 2.629259 2.601496 1.522526 1.521601 0.000000 6 C 1.522033 1.512798 2.615696 2.620149 1.506633 7 H 1.057472 2.260595 4.718111 4.116542 3.403628 8 H 2.273791 1.059949 3.688283 3.404349 3.359078 9 H 4.702712 4.047988 1.060096 2.246864 2.486092 10 H 3.757465 3.412329 2.260775 1.056889 2.464519 11 H 3.149601 3.469671 2.246072 2.245993 1.077380 12 H 2.252397 2.225551 3.107895 3.470175 2.193602 6 7 8 9 10 6 C 0.000000 7 H 2.468896 0.000000 8 H 2.442902 3.130547 0.000000 9 H 3.388132 5.653098 4.245120 0.000000 10 H 3.389303 4.369206 3.667680 3.083139 0.000000 11 H 2.193283 3.688037 4.336317 3.111153 3.071280 12 H 1.077450 3.093831 3.010000 3.641056 4.347277 11 12 11 H 0.000000 12 H 2.666437 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 1.869330 -0.033534 -0.442838 2 6 0 1.393617 0.695278 0.501557 3 6 0 -1.848983 -0.029904 0.454290 4 6 0 -1.421232 0.656457 -0.543662 5 6 0 -0.682366 -0.651430 -0.301221 6 6 0 0.692591 -0.632168 0.314464 7 1 0 2.552583 -0.162314 -1.239599 8 1 0 1.412534 1.561974 1.111451 9 1 0 -2.503360 -0.067701 1.287455 10 1 0 -1.477515 1.522792 -1.146414 11 1 0 -0.878990 -1.483619 -0.956620 12 1 0 0.876998 -1.399325 1.048196 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8363618 2.7770782 2.6541597 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 197.8417825841 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.175591272 A.U. after 14 cycles Convg = 0.7274D-08 -V/T = 2.0016 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 0.002318057 0.002122094 0.000395438 2 6 0.000048380 0.002031435 -0.004887748 3 6 -0.001859682 0.005274093 0.002093155 4 6 -0.001117226 -0.004273055 -0.001446540 5 6 0.000124462 -0.000042870 -0.002027163 6 6 0.002603868 0.003116339 0.001568858 7 1 -0.001251710 -0.000939552 -0.000210262 8 1 -0.001900925 -0.000827633 0.003437016 9 1 0.001137609 -0.003910410 -0.001091561 10 1 -0.000628121 0.000637084 0.001176531 11 1 0.001198667 0.000789732 -0.000996690 12 1 -0.000673379 -0.003977257 0.001988967 ------------------------------------------------------------------- Cartesian Forces: Max 0.005274093 RMS 0.002237534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007329512 RMS 0.002602315 Search for a local minimum. Step number 15 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.38D-03 DEPred=-1.94D-03 R= 7.12D-01 SS= 1.41D+00 RLast= 3.56D-01 DXNew= 1.5000D-01 1.0673D+00 Trust test= 7.12D-01 RLast= 3.56D-01 DXMaxT set to 1.50D-01 ITU= 1 0 0 -1 -1 1 -1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00240 0.00244 0.00452 0.00472 Eigenvalues --- 0.00765 0.01781 0.03615 0.06365 0.12069 Eigenvalues --- 0.13372 0.14892 0.15194 0.16033 0.16253 Eigenvalues --- 0.21651 0.22775 0.27358 0.28341 0.32215 Eigenvalues --- 0.36687 0.37060 0.37133 0.37243 0.37261 Eigenvalues --- 0.37555 0.50863 0.62570 0.71588 1.03780 RFO step: Lambda=-4.06135605D-03 EMin= 5.20385793D-04 Quartic linear search produced a step of -0.08448. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.10342540 RMS(Int)= 0.00476569 Iteration 2 RMS(Cart)= 0.00863255 RMS(Int)= 0.00017920 Iteration 3 RMS(Cart)= 0.00003975 RMS(Int)= 0.00017714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42692 0.00109 0.00005 0.00272 0.00277 2.42969 R2 2.87623 0.00027 0.00068 -0.00724 -0.00656 2.86967 R3 1.99833 0.00127 -0.00023 0.00074 0.00051 1.99884 R4 2.00301 -0.00116 0.00016 -0.00255 -0.00240 2.00062 R5 2.42738 -0.00087 -0.00019 0.00738 0.00719 2.43457 R6 2.00329 -0.00035 0.00014 -0.00210 -0.00195 2.00134 R7 2.87541 -0.00227 -0.00021 0.00596 0.00575 2.88116 R8 1.99723 0.00146 -0.00022 0.00032 0.00009 1.99732 R9 2.84712 -0.00230 0.00033 0.00182 0.00216 2.84928 R10 2.03595 -0.00060 0.00000 -0.00003 -0.00003 2.03593 R11 2.03609 -0.00055 0.00008 -0.00150 -0.00142 2.03467 A1 1.12734 0.00733 0.00125 -0.02080 -0.01957 1.10777 A2 2.61099 -0.00376 -0.00104 0.00708 0.00601 2.61700 A3 2.54371 -0.00355 -0.00067 0.01507 0.01438 2.55809 A4 1.13584 -0.00298 -0.00109 0.01297 0.01133 1.14717 A5 2.61265 0.00170 0.00030 -0.00768 -0.00792 2.60473 A6 2.53448 0.00131 0.00080 -0.00412 -0.00387 2.53061 A7 2.09124 -0.00205 0.00031 -0.00741 -0.00735 2.08390 A8 2.06961 0.00048 0.00103 -0.00862 -0.00785 2.06176 A9 2.00978 0.00124 0.00043 -0.00509 -0.00494 2.00484 A10 2.10281 0.00154 0.00007 0.00326 0.00315 2.10595 A11 2.07893 -0.00194 0.00093 -0.01227 -0.01152 2.06741 A12 2.01017 -0.00043 -0.00009 -0.00689 -0.00719 2.00299 A13 3.57622 0.00318 0.00300 0.03013 0.03313 3.60935 A14 3.61851 -0.00375 -0.00097 -0.04875 -0.04973 3.56878 A15 3.37787 0.00686 0.00446 0.09353 0.09799 3.47586 A16 2.80039 0.00699 0.00344 0.08589 0.08933 2.88972 D1 1.81388 0.00079 -0.00448 0.01051 0.00599 1.81987 D2 -1.79500 -0.00132 -0.00225 -0.02962 -0.03183 -1.82683 D3 -1.28001 0.00044 0.00121 -0.01718 -0.01600 -1.29601 D4 1.39430 -0.00166 0.00345 -0.05730 -0.05382 1.34048 D5 -1.83147 -0.00167 0.00079 -0.07534 -0.07450 -1.90596 D6 1.82554 -0.00136 -0.00332 -0.02906 -0.03242 1.79312 D7 1.28986 -0.00024 0.00144 -0.01943 -0.01796 1.27190 D8 -1.33632 0.00007 -0.00267 0.02685 0.02413 -1.31220 D9 -1.16642 -0.00008 -0.01475 0.19298 0.17821 -0.98821 D10 2.42505 0.00236 -0.01715 0.23313 0.21596 2.64100 D11 1.47660 -0.00056 -0.01062 0.14725 0.13665 1.61324 D12 -1.21512 0.00188 -0.01302 0.18739 0.17439 -1.04073 Item Value Threshold Converged? Maximum Force 0.007330 0.000450 NO RMS Force 0.002602 0.000300 NO Maximum Displacement 0.245764 0.001800 NO RMS Displacement 0.106574 0.001200 NO Predicted change in Energy=-2.027344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988868 -0.459959 -0.024032 2 6 0 -2.627154 0.633437 -0.595667 3 6 0 0.591549 0.831118 0.074241 4 6 0 -0.182370 0.804000 1.103842 5 6 0 -0.366556 -0.371258 0.150226 6 6 0 -1.620467 -0.459276 -0.682449 7 1 0 -3.699242 -1.009281 0.534924 8 1 0 -2.881230 1.627946 -0.854902 9 1 0 1.329767 1.295799 -0.526356 10 1 0 -0.494908 1.235334 2.016744 11 1 0 0.062258 -1.320572 0.425251 12 1 0 -1.502931 -0.972070 -1.621870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.285736 0.000000 3 C 3.807352 3.293616 0.000000 4 C 3.278128 2.982346 1.288319 0.000000 5 C 2.629592 2.583809 1.539301 1.524644 0.000000 6 C 1.518564 1.488278 2.670339 2.618172 1.507775 7 H 1.057742 2.264096 4.691501 3.997505 3.414947 8 H 2.249728 1.058681 3.682179 3.435027 3.366108 9 H 4.688883 4.012574 1.059061 2.277273 2.472722 10 H 3.641239 3.425411 2.262100 1.056939 2.466070 11 H 3.201856 3.477551 2.243463 2.243688 1.077366 12 H 2.241284 2.212379 3.242704 3.511098 2.189212 6 7 8 9 10 6 C 0.000000 7 H 2.470993 0.000000 8 H 2.444537 3.091233 0.000000 9 H 3.436355 5.632996 4.236834 0.000000 10 H 3.379974 4.183520 3.754334 3.130568 0.000000 11 H 2.190979 3.775951 4.358517 3.059008 3.062016 12 H 1.076701 3.078462 3.041058 3.790457 4.373586 11 12 11 H 0.000000 12 H 2.600379 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 1.834026 0.061013 -0.471411 2 6 0 1.376807 0.606682 0.599249 3 6 0 -1.857520 0.000687 0.458520 4 6 0 -1.384012 0.683400 -0.526090 5 6 0 -0.690315 -0.655466 -0.300785 6 6 0 0.716015 -0.678238 0.242448 7 1 0 2.491212 0.080279 -1.299996 8 1 0 1.442244 1.409572 1.286192 9 1 0 -2.510096 -0.116786 1.284326 10 1 0 -1.423589 1.546235 -1.135243 11 1 0 -0.934413 -1.471405 -0.960615 12 1 0 0.964636 -1.556354 0.813749 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6586011 2.8002988 2.6918696 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 198.0097093891 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.175751220 A.U. after 15 cycles Convg = 0.2958D-08 -V/T = 2.0017 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 0.002654130 0.002685219 -0.000183150 2 6 -0.016413677 0.007574216 0.001783802 3 6 -0.013483537 -0.007168413 -0.002595167 4 6 0.006477264 -0.004768437 -0.005416344 5 6 0.003122278 0.003612090 0.005890027 6 6 0.015759429 -0.003581804 -0.003020272 7 1 -0.000118166 -0.000724355 0.000333420 8 1 0.002581192 0.000943458 -0.000600015 9 1 0.000569310 0.001866309 0.002394682 10 1 -0.000972326 0.001348941 0.001071344 11 1 -0.000395906 0.000323817 -0.000105039 12 1 0.000220011 -0.002111040 0.000446712 ------------------------------------------------------------------- Cartesian Forces: Max 0.016413677 RMS 0.005356714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022722694 RMS 0.006174712 Search for a local minimum. Step number 16 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.60D-04 DEPred=-2.03D-03 R= 7.89D-02 Trust test= 7.89D-02 RLast= 4.02D-01 DXMaxT set to 7.50D-02 ITU= -1 1 0 0 -1 -1 1 -1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00236 0.00243 0.00451 0.00473 Eigenvalues --- 0.00875 0.01746 0.06100 0.10556 0.11997 Eigenvalues --- 0.13876 0.14940 0.15520 0.16029 0.16206 Eigenvalues --- 0.22090 0.22817 0.27622 0.28055 0.31805 Eigenvalues --- 0.36647 0.36743 0.37080 0.37248 0.37261 Eigenvalues --- 0.37392 0.50935 0.67098 0.72076 1.04227 RFO step: Lambda=-3.39752221D-03 EMin= 1.03104623D-03 Quartic linear search produced a step of -0.46271. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.192 Iteration 1 RMS(Cart)= 0.03613860 RMS(Int)= 0.00064458 Iteration 2 RMS(Cart)= 0.00099427 RMS(Int)= 0.00004934 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00004934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42969 0.00280 -0.00128 0.00159 0.00030 2.42999 R2 2.86967 0.01084 0.00303 0.00024 0.00327 2.87294 R3 1.99884 0.00063 -0.00024 0.00096 0.00072 1.99956 R4 2.00062 0.00041 0.00111 -0.00101 0.00010 2.00072 R5 2.43457 -0.00759 -0.00333 0.00113 -0.00219 2.43237 R6 2.00134 -0.00014 0.00090 -0.00090 0.00000 2.00134 R7 2.88116 -0.01063 -0.00266 -0.00246 -0.00512 2.87604 R8 1.99732 0.00176 -0.00004 0.00119 0.00115 1.99847 R9 2.84928 -0.00348 -0.00100 -0.00201 -0.00301 2.84628 R10 2.03593 -0.00047 0.00001 -0.00027 -0.00026 2.03566 R11 2.03467 0.00062 0.00066 -0.00038 0.00027 2.03494 A1 1.10777 0.02272 0.00906 0.00402 0.01311 1.12088 A2 2.61700 -0.01085 -0.00278 -0.00171 -0.00445 2.61255 A3 2.55809 -0.01184 -0.00665 -0.00213 -0.00874 2.54935 A4 1.14717 -0.01218 -0.00524 -0.00097 -0.00608 1.14109 A5 2.60473 0.00596 0.00367 0.00080 0.00460 2.60933 A6 2.53061 0.00647 0.00179 0.00016 0.00209 2.53271 A7 2.08390 -0.00155 0.00340 -0.00079 0.00269 2.08659 A8 2.06176 0.00029 0.00363 -0.00182 0.00189 2.06365 A9 2.00484 0.00203 0.00228 0.00176 0.00414 2.00898 A10 2.10595 -0.00097 -0.00146 -0.00154 -0.00294 2.10301 A11 2.06741 0.00047 0.00533 -0.00850 -0.00311 2.06430 A12 2.00299 -0.00036 0.00333 -0.00418 -0.00079 2.00219 A13 3.60935 -0.00524 -0.01533 -0.03695 -0.05227 3.55707 A14 3.56878 0.00592 0.02301 0.04026 0.06327 3.63205 A15 3.47586 -0.00182 -0.04534 0.02995 -0.01539 3.46047 A16 2.88972 -0.00161 -0.04133 0.03905 -0.00228 2.88744 D1 1.81987 0.00243 -0.00277 0.01280 0.01004 1.82991 D2 -1.82683 0.00046 0.01473 -0.01969 -0.00497 -1.83180 D3 -1.29601 0.00084 0.00740 0.00558 0.01300 -1.28301 D4 1.34048 -0.00112 0.02490 -0.02690 -0.00201 1.33847 D5 -1.90596 0.00732 0.03447 -0.00160 0.03285 -1.87312 D6 1.79312 0.00521 0.01500 -0.00053 0.01449 1.80761 D7 1.27190 0.00068 0.00831 -0.00123 0.00705 1.27895 D8 -1.31220 -0.00144 -0.01116 -0.00017 -0.01131 -1.32350 D9 -0.98821 -0.00091 -0.08246 0.02034 -0.06213 -1.05033 D10 2.64100 0.00075 -0.09992 0.05292 -0.04701 2.59399 D11 1.61324 0.00065 -0.06323 0.01824 -0.04499 1.56825 D12 -1.04073 0.00231 -0.08069 0.05081 -0.02988 -1.07061 Item Value Threshold Converged? Maximum Force 0.022723 0.000450 NO RMS Force 0.006175 0.000300 NO Maximum Displacement 0.084852 0.001800 NO RMS Displacement 0.036017 0.001200 NO Predicted change in Energy=-1.096747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993725 -0.479454 -0.036838 2 6 0 -2.655993 0.635147 -0.581937 3 6 0 0.585936 0.810623 0.049937 4 6 0 -0.171597 0.816377 1.090554 5 6 0 -0.376046 -0.373611 0.164049 6 6 0 -1.618404 -0.449947 -0.684073 7 1 0 -3.695390 -1.054183 0.508117 8 1 0 -2.870855 1.645718 -0.813242 9 1 0 1.347529 1.281219 -0.515862 10 1 0 -0.479468 1.277662 1.991018 11 1 0 0.036357 -1.324598 0.457248 12 1 0 -1.488496 -0.949737 -1.629022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.285897 0.000000 3 C 3.806022 3.307592 0.000000 4 C 3.303725 3.000383 1.287157 0.000000 5 C 2.627508 2.602354 1.529981 1.521934 0.000000 6 C 1.520294 1.504810 2.643279 2.616511 1.506184 7 H 1.058122 2.263272 4.692248 4.031793 3.405819 8 H 2.265890 1.058736 3.659490 3.405619 3.355124 9 H 4.709131 4.055855 1.059062 2.259290 2.484241 10 H 3.677111 3.430770 2.262965 1.057546 2.464795 11 H 3.184303 3.488446 2.242122 2.242342 1.077227 12 H 2.240966 2.229640 3.197037 3.499926 2.187367 6 7 8 9 10 6 C 0.000000 7 H 2.469877 0.000000 8 H 2.444817 3.116939 0.000000 9 H 3.438311 5.650988 4.244533 0.000000 10 H 3.382000 4.240124 3.703792 3.101996 0.000000 11 H 2.192228 3.741878 4.346125 3.075125 3.064357 12 H 1.076845 3.073866 3.051688 3.776153 4.368540 11 12 11 H 0.000000 12 H 2.611173 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 1.843013 0.019141 -0.465743 2 6 0 1.393287 0.649434 0.560906 3 6 0 -1.848325 -0.000333 0.461323 4 6 0 -1.396185 0.664173 -0.544049 5 6 0 -0.689248 -0.659283 -0.289123 6 6 0 0.705148 -0.659069 0.280306 7 1 0 2.504762 -0.029799 -1.289949 8 1 0 1.409578 1.494488 1.198511 9 1 0 -2.536164 -0.068498 1.263721 10 1 0 -1.440814 1.518045 -1.166396 11 1 0 -0.920590 -1.492665 -0.931287 12 1 0 0.937081 -1.505949 0.903681 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6970904 2.7924254 2.6787740 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 197.8954212905 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.176573751 A.U. after 13 cycles Convg = 0.4391D-08 -V/T = 2.0017 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 0.001418412 0.003349708 -0.001194406 2 6 -0.003201499 0.002353255 0.001288281 3 6 -0.005777429 -0.001511923 0.003943980 4 6 0.002425930 -0.003497618 -0.004337549 5 6 0.000882640 0.003100673 0.001929633 6 6 0.006998181 -0.002395060 -0.000989980 7 1 -0.000290674 -0.000345884 0.000467864 8 1 -0.001189121 -0.000296706 -0.000159640 9 1 -0.000456250 -0.000466038 -0.001414003 10 1 -0.000382102 0.000565907 0.000845027 11 1 -0.000152840 0.000127406 -0.000571333 12 1 -0.000275248 -0.000983720 0.000192126 ------------------------------------------------------------------- Cartesian Forces: Max 0.006998181 RMS 0.002339683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009365656 RMS 0.002927145 Search for a local minimum. Step number 17 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -8.23D-04 DEPred=-1.10D-03 R= 7.50D-01 SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.2613D-01 4.0427D-01 Trust test= 7.50D-01 RLast= 1.35D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 0 -1 -1 1 -1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00237 0.00241 0.00456 0.00751 Eigenvalues --- 0.01656 0.03279 0.06363 0.10994 0.12292 Eigenvalues --- 0.13678 0.14898 0.15155 0.16054 0.16228 Eigenvalues --- 0.22038 0.22820 0.27867 0.27981 0.31529 Eigenvalues --- 0.36536 0.36762 0.37136 0.37248 0.37261 Eigenvalues --- 0.37310 0.50481 0.59146 0.71686 1.08793 RFO step: Lambda=-3.14946529D-03 EMin= 1.05503078D-03 Quartic linear search produced a step of -0.01013. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.08308610 RMS(Int)= 0.00319088 Iteration 2 RMS(Cart)= 0.00331760 RMS(Int)= 0.00014937 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00014936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42999 0.00017 0.00000 -0.00157 -0.00157 2.42842 R2 2.87294 0.00296 -0.00003 0.00221 0.00217 2.87511 R3 1.99956 0.00062 -0.00001 0.00483 0.00482 2.00438 R4 2.00072 -0.00001 0.00000 -0.00199 -0.00199 1.99873 R5 2.43237 -0.00583 0.00002 -0.00907 -0.00905 2.42333 R6 2.00134 0.00022 0.00000 -0.00160 -0.00160 1.99974 R7 2.87604 -0.00483 0.00005 -0.01745 -0.01740 2.85864 R8 1.99847 0.00108 -0.00001 0.00614 0.00612 2.00460 R9 2.84628 -0.00274 0.00003 -0.01633 -0.01630 2.82997 R10 2.03566 -0.00033 0.00000 -0.00145 -0.00145 2.03422 R11 2.03494 0.00029 0.00000 -0.00006 -0.00006 2.03488 A1 1.12088 0.00937 -0.00013 0.02863 0.02849 1.14937 A2 2.61255 -0.00459 0.00005 -0.00998 -0.00994 2.60260 A3 2.54935 -0.00475 0.00009 -0.01885 -0.01877 2.53057 A4 1.14109 -0.00739 0.00006 -0.01812 -0.01821 1.12289 A5 2.60933 0.00367 -0.00005 0.01203 0.01184 2.62117 A6 2.53271 0.00375 -0.00002 0.00578 0.00561 2.53832 A7 2.08659 -0.00002 -0.00003 0.00333 0.00325 2.08984 A8 2.06365 -0.00011 -0.00002 -0.00301 -0.00311 2.06054 A9 2.00898 0.00044 -0.00004 0.00883 0.00875 2.01773 A10 2.10301 -0.00165 0.00003 -0.01026 -0.01068 2.09233 A11 2.06430 0.00079 0.00003 -0.01423 -0.01463 2.04967 A12 2.00219 0.00046 0.00001 -0.00017 -0.00071 2.00149 A13 3.55707 0.00247 0.00053 0.05312 0.05365 3.61072 A14 3.63205 -0.00308 -0.00064 -0.05954 -0.06018 3.57187 A15 3.46047 0.00006 0.00016 -0.06341 -0.06325 3.39722 A16 2.88744 -0.00011 0.00002 -0.04532 -0.04529 2.84215 D1 1.82991 0.00133 -0.00010 0.01933 0.01908 1.84899 D2 -1.83180 0.00064 0.00005 -0.03294 -0.03273 -1.86453 D3 -1.28301 0.00037 -0.00013 0.02599 0.02570 -1.25731 D4 1.33847 -0.00031 0.00002 -0.02628 -0.02611 1.31236 D5 -1.87312 0.00335 -0.00033 0.00696 0.00660 -1.86651 D6 1.80761 0.00260 -0.00015 -0.01398 -0.01411 1.79351 D7 1.27895 0.00032 -0.00007 0.03594 0.03585 1.31480 D8 -1.32350 -0.00043 0.00011 0.01501 0.01514 -1.30836 D9 -1.05033 0.00051 0.00063 0.07321 0.07377 -0.97656 D10 2.59399 0.00105 0.00048 0.12756 0.12804 2.72203 D11 1.56825 0.00108 0.00046 0.09007 0.09053 1.65878 D12 -1.07061 0.00162 0.00030 0.14442 0.14480 -0.92581 Item Value Threshold Converged? Maximum Force 0.009366 0.000450 NO RMS Force 0.002927 0.000300 NO Maximum Displacement 0.244244 0.001800 NO RMS Displacement 0.083002 0.001200 NO Predicted change in Energy=-1.326190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965560 -0.425099 -0.025901 2 6 0 -2.647401 0.676166 -0.606750 3 6 0 0.563556 0.804511 0.081615 4 6 0 -0.174132 0.771851 1.130054 5 6 0 -0.359812 -0.375932 0.162342 6 6 0 -1.593747 -0.442107 -0.683649 7 1 0 -3.659235 -0.982481 0.551305 8 1 0 -2.920896 1.641138 -0.942490 9 1 0 1.246306 1.315267 -0.545124 10 1 0 -0.469284 1.186006 2.060983 11 1 0 0.086120 -1.323955 0.409656 12 1 0 -1.486068 -1.010149 -1.592088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.285066 0.000000 3 C 3.738737 3.286420 0.000000 4 C 3.249767 3.023690 1.282370 0.000000 5 C 2.613001 2.632769 1.500856 1.512729 0.000000 6 C 1.521444 1.538386 2.606461 2.603559 1.497556 7 H 1.060672 2.261860 4.609328 3.944436 3.377186 8 H 2.260856 1.057683 3.726948 3.549058 3.442147 9 H 4.586750 3.946289 1.058217 2.262557 2.437269 10 H 3.630721 3.481513 2.264993 1.060787 2.460990 11 H 3.210981 3.536340 2.205883 2.231391 1.076460 12 H 2.232515 2.272277 3.208618 3.508099 2.179153 6 7 8 9 10 6 C 0.000000 7 H 2.466446 0.000000 8 H 2.483593 3.108046 0.000000 9 H 3.342672 5.526856 4.198769 0.000000 10 H 3.383515 4.142131 3.903639 3.122779 0.000000 11 H 2.189732 3.763556 4.434210 3.036960 3.055366 12 H 1.076814 3.052467 3.083835 3.737588 4.381995 11 12 11 H 0.000000 12 H 2.564610 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 1.797557 0.028717 -0.494388 2 6 0 1.416534 0.643750 0.567663 3 6 0 -1.811891 0.035315 0.480288 4 6 0 -1.389884 0.658951 -0.557720 5 6 0 -0.712230 -0.661738 -0.266325 6 6 0 0.686423 -0.676920 0.268665 7 1 0 2.415861 -0.003046 -1.355618 8 1 0 1.555784 1.423924 1.268114 9 1 0 -2.396773 0.010356 1.361827 10 1 0 -1.448467 1.482496 -1.223761 11 1 0 -0.993717 -1.516497 -0.857019 12 1 0 0.948255 -1.565686 0.817362 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4851859 2.8299735 2.7271076 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 198.3480341715 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.175838435 A.U. after 13 cycles Convg = 0.3898D-08 -V/T = 2.0015 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 0.000921390 0.000841033 0.003160563 2 6 0.005222780 -0.010533040 -0.007228146 3 6 0.000786061 0.010841947 -0.006921022 4 6 0.002056634 -0.000511140 0.007263097 5 6 -0.000805774 -0.005037439 0.001591052 6 6 -0.008749841 0.000912701 0.003286172 7 1 0.000037734 0.000496905 -0.001158700 8 1 0.001602012 0.002410708 0.002702629 9 1 0.002989982 0.000236755 0.002192605 10 1 -0.000541956 0.000472442 -0.002581702 11 1 -0.002685981 -0.002255286 -0.000934561 12 1 -0.000833040 0.002124414 -0.001371987 ------------------------------------------------------------------- Cartesian Forces: Max 0.010841947 RMS 0.004084504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017171470 RMS 0.005674963 Search for a local minimum. Step number 18 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 18 17 DE= 7.35D-04 DEPred=-1.33D-03 R=-5.54D-01 Trust test=-5.54D-01 RLast= 2.66D-01 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00240 0.00244 0.00463 0.01030 Eigenvalues --- 0.02072 0.05433 0.07905 0.11389 0.12515 Eigenvalues --- 0.13485 0.14721 0.15321 0.16082 0.16296 Eigenvalues --- 0.22741 0.23392 0.27598 0.28698 0.31512 Eigenvalues --- 0.36703 0.36945 0.37141 0.37248 0.37261 Eigenvalues --- 0.37455 0.52546 0.71363 0.89772 1.11903 RFO step: Lambda=-1.22915033D-03 EMin= 1.06116011D-03 Quartic linear search produced a step of -0.65577. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.09077477 RMS(Int)= 0.00280153 Iteration 2 RMS(Cart)= 0.00448844 RMS(Int)= 0.00013881 Iteration 3 RMS(Cart)= 0.00000884 RMS(Int)= 0.00013873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42842 -0.00332 0.00103 -0.00066 0.00037 2.42879 R2 2.87511 -0.00782 -0.00143 0.00012 -0.00130 2.87381 R3 2.00438 -0.00092 -0.00316 -0.00039 -0.00355 2.00083 R4 1.99873 0.00093 0.00130 0.00081 0.00211 2.00084 R5 2.42333 0.00697 0.00593 -0.00214 0.00380 2.42712 R6 1.99974 0.00074 0.00105 0.00083 0.00188 2.00162 R7 2.85864 0.00822 0.01141 -0.00163 0.00977 2.86842 R8 2.00460 -0.00193 -0.00402 -0.00037 -0.00439 2.00021 R9 2.82997 0.00207 0.01069 -0.00057 0.01013 2.84010 R10 2.03422 0.00066 0.00095 -0.00047 0.00048 2.03470 R11 2.03488 -0.00025 0.00004 0.00027 0.00030 2.03519 A1 1.14937 -0.01709 -0.01868 0.00134 -0.01747 1.13191 A2 2.60260 0.00817 0.00652 -0.00253 0.00387 2.60647 A3 2.53057 0.00893 0.01231 0.00199 0.01419 2.54476 A4 1.12289 0.01717 0.01194 -0.00072 0.01107 1.13396 A5 2.62117 -0.00892 -0.00776 -0.00228 -0.01019 2.61098 A6 2.53832 -0.00808 -0.00368 0.00376 -0.00007 2.53825 A7 2.08984 -0.00132 -0.00213 -0.00133 -0.00351 2.08633 A8 2.06054 0.00324 0.00204 0.00206 0.00403 2.06457 A9 2.01773 -0.00237 -0.00574 -0.00602 -0.01180 2.00594 A10 2.09233 0.00267 0.00700 0.00289 0.00946 2.10180 A11 2.04967 -0.00162 0.00959 0.00828 0.01744 2.06711 A12 2.00149 0.00073 0.00046 0.00560 0.00559 2.00707 A13 3.61072 -0.00519 -0.03518 -0.02927 -0.06445 3.54628 A14 3.57187 0.00627 0.03946 0.01379 0.05325 3.62512 A15 3.39722 0.00545 0.04148 0.03986 0.08134 3.47856 A16 2.84215 0.00342 0.02970 0.00175 0.03145 2.87360 D1 1.84899 -0.00179 -0.01251 -0.01125 -0.02385 1.82514 D2 -1.86453 0.00171 0.02146 0.02177 0.04333 -1.82120 D3 -1.25731 -0.00205 -0.01685 -0.03319 -0.05014 -1.30745 D4 1.31236 0.00145 0.01712 -0.00017 0.01704 1.32940 D5 -1.86651 0.00219 -0.00433 0.00473 0.00038 -1.86613 D6 1.79351 0.00380 0.00925 0.01748 0.02676 1.82026 D7 1.31480 -0.00202 -0.02351 -0.01381 -0.03734 1.27747 D8 -1.30836 -0.00041 -0.00993 -0.00105 -0.01096 -1.31932 D9 -0.97656 0.00134 -0.04838 0.18838 0.13997 -0.83659 D10 2.72203 -0.00131 -0.08397 0.15535 0.07134 2.79337 D11 1.65878 0.00137 -0.05937 0.17819 0.11887 1.77766 D12 -0.92581 -0.00129 -0.09495 0.14517 0.05024 -0.87557 Item Value Threshold Converged? Maximum Force 0.017171 0.000450 NO RMS Force 0.005675 0.000300 NO Maximum Displacement 0.229216 0.001800 NO RMS Displacement 0.090298 0.001200 NO Predicted change in Energy=-8.532791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.967016 -0.394357 0.005795 2 6 0 -2.604458 0.649093 -0.651213 3 6 0 0.513914 0.856344 0.071365 4 6 0 -0.189953 0.735126 1.138841 5 6 0 -0.346040 -0.392831 0.135160 6 6 0 -1.609529 -0.496835 -0.672014 7 1 0 -3.682490 -0.885878 0.612056 8 1 0 -2.799600 1.634294 -0.986409 9 1 0 1.186540 1.435062 -0.507070 10 1 0 -0.491495 1.111269 2.081145 11 1 0 0.138189 -1.331731 0.343253 12 1 0 -1.528214 -1.084341 -1.570958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.285261 0.000000 3 C 3.699382 3.207696 0.000000 4 C 3.204934 3.006913 1.284379 0.000000 5 C 2.624167 2.608532 1.517902 1.517901 0.000000 6 C 1.520756 1.517717 2.625398 2.610004 1.502915 7 H 1.058796 2.261446 4.575751 3.886254 3.406234 8 H 2.264492 1.058800 3.564192 3.483597 3.374479 9 H 4.567476 3.874299 1.059211 2.256916 2.470314 10 H 3.564013 3.484823 2.261647 1.058465 2.463804 11 H 3.261111 3.526292 2.236686 2.238869 1.076715 12 H 2.243297 2.238085 3.260946 3.527664 2.187821 6 7 8 9 10 6 C 0.000000 7 H 2.469283 0.000000 8 H 2.461061 3.112211 0.000000 9 H 3.402563 5.508781 4.019798 0.000000 10 H 3.378740 4.040949 3.874376 3.101532 0.000000 11 H 2.186856 3.855986 4.381314 3.078512 3.063498 12 H 1.076975 3.073409 3.057629 3.853459 4.385584 11 12 11 H 0.000000 12 H 2.549961 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 1.779241 0.088363 -0.503828 2 6 0 1.379895 0.618490 0.596802 3 6 0 -1.781307 0.082986 0.500112 4 6 0 -1.380201 0.618442 -0.596259 5 6 0 -0.710891 -0.696924 -0.241492 6 6 0 0.712097 -0.697449 0.242096 7 1 0 2.398188 0.128076 -1.361951 8 1 0 1.430019 1.401615 1.307619 9 1 0 -2.387242 0.143127 1.366804 10 1 0 -1.434732 1.406455 -1.300822 11 1 0 -1.008259 -1.581823 -0.778001 12 1 0 1.009026 -1.580890 0.781763 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2799363 2.8707067 2.7808741 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 198.6020231147 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.177202670 A.U. after 13 cycles Convg = 0.6016D-08 -V/T = 2.0016 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 0.000273084 0.000670970 -0.001692194 2 6 0.000443203 -0.001488980 -0.000080066 3 6 -0.000767893 0.002869648 -0.000362213 4 6 0.000837793 -0.001705281 0.000170410 5 6 -0.000630040 -0.001075345 0.002378032 6 6 -0.000087128 0.002624173 -0.001103226 7 1 0.000129804 -0.000134651 0.000635289 8 1 -0.000324229 0.000041969 0.000573470 9 1 0.000637787 -0.001051271 -0.000527094 10 1 -0.000470143 0.000278101 -0.000072112 11 1 0.000131929 -0.000126908 -0.000783033 12 1 -0.000174166 -0.000902424 0.000862736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869648 RMS 0.001039839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002121050 RMS 0.000664172 Search for a local minimum. Step number 19 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 18 17 19 DE= -6.29D-04 DEPred=-8.53D-04 R= 7.37D-01 SS= 1.41D+00 RLast= 4.12D-01 DXNew= 1.0607D-01 1.2351D+00 Trust test= 7.37D-01 RLast= 4.12D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00240 0.00263 0.00495 0.01382 Eigenvalues --- 0.02343 0.05598 0.06464 0.12014 0.12227 Eigenvalues --- 0.12864 0.14604 0.15351 0.16065 0.16332 Eigenvalues --- 0.22695 0.23380 0.27163 0.28524 0.31515 Eigenvalues --- 0.36654 0.36935 0.37138 0.37250 0.37268 Eigenvalues --- 0.37417 0.52424 0.71251 0.86318 1.08756 RFO step: Lambda=-4.82238725D-04 EMin= 1.75231526D-03 Quartic linear search produced a step of 0.00206. Iteration 1 RMS(Cart)= 0.06873270 RMS(Int)= 0.00246267 Iteration 2 RMS(Cart)= 0.00331073 RMS(Int)= 0.00078170 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00078169 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42879 -0.00140 0.00000 -0.00114 -0.00115 2.42765 R2 2.87381 -0.00074 0.00000 -0.00116 -0.00116 2.87265 R3 2.00083 0.00034 0.00000 0.00053 0.00054 2.00137 R4 2.00084 -0.00008 0.00000 0.00032 0.00032 2.00116 R5 2.42712 0.00093 -0.00001 0.00213 0.00212 2.42924 R6 2.00162 0.00012 0.00000 0.00044 0.00044 2.00206 R7 2.86842 -0.00032 -0.00002 -0.00043 -0.00045 2.86797 R8 2.00021 0.00017 0.00000 0.00023 0.00024 2.00044 R9 2.84010 0.00021 -0.00001 0.00167 0.00166 2.84176 R10 2.03470 0.00002 0.00000 -0.00022 -0.00022 2.03447 R11 2.03519 -0.00030 0.00000 -0.00046 -0.00046 2.03473 A1 1.13191 -0.00008 0.00002 0.00203 -0.00059 1.13132 A2 2.60647 0.00025 -0.00001 -0.00174 -0.00442 2.60205 A3 2.54476 -0.00018 -0.00001 -0.00142 -0.00402 2.54074 A4 1.13396 0.00057 -0.00001 0.01047 0.00980 1.14376 A5 2.61098 -0.00023 0.00000 -0.00756 -0.00821 2.60276 A6 2.53825 -0.00033 0.00001 -0.00278 -0.00342 2.53482 A7 2.08633 0.00006 0.00000 0.00913 0.00856 2.09489 A8 2.06457 0.00058 0.00000 0.01547 0.01492 2.07949 A9 2.00594 -0.00030 -0.00001 0.00452 0.00387 2.00981 A10 2.10180 0.00016 0.00000 -0.00436 -0.00473 2.09707 A11 2.06711 -0.00048 0.00001 -0.00925 -0.00964 2.05746 A12 2.00707 -0.00009 0.00001 -0.00847 -0.00887 1.99820 A13 3.54628 0.00041 -0.00002 0.00314 0.00312 3.54940 A14 3.62512 -0.00122 -0.00001 0.02842 0.02841 3.65353 A15 3.47856 0.00122 0.00004 -0.02243 -0.02239 3.45617 A16 2.87360 0.00212 -0.00003 0.09022 0.09020 2.96380 D1 1.82514 0.00018 -0.00001 0.01997 0.02008 1.84522 D2 -1.82120 -0.00075 0.00002 -0.03077 -0.03052 -1.85172 D3 -1.30745 0.00076 -0.00005 0.14591 0.14563 -1.16182 D4 1.32940 -0.00017 -0.00002 0.09517 0.09503 1.42443 D5 -1.86613 0.00103 0.00001 0.03897 0.03911 -1.82702 D6 1.82026 0.00045 0.00003 -0.02005 -0.02019 1.80007 D7 1.27747 -0.00001 0.00000 -0.02326 -0.02309 1.25437 D8 -1.31932 -0.00059 0.00001 -0.08227 -0.08239 -1.40171 D9 -0.83659 -0.00085 0.00044 0.04854 0.04904 -0.78755 D10 2.79337 0.00015 0.00041 0.09790 0.09829 2.89166 D11 1.77766 -0.00003 0.00043 0.10888 0.10933 1.88698 D12 -0.87557 0.00097 0.00040 0.15824 0.15858 -0.71700 Item Value Threshold Converged? Maximum Force 0.002121 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.184099 0.001800 NO RMS Displacement 0.069738 0.001200 NO Predicted change in Energy=-2.623705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965283 -0.367197 0.005789 2 6 0 -2.601237 0.652590 -0.685473 3 6 0 0.473394 0.889675 0.082563 4 6 0 -0.190358 0.696612 1.166384 5 6 0 -0.347565 -0.400129 0.129202 6 6 0 -1.613324 -0.497792 -0.676841 7 1 0 -3.644183 -0.805389 0.690429 8 1 0 -2.796578 1.614133 -1.083830 9 1 0 1.165512 1.473212 -0.467785 10 1 0 -0.498883 1.045058 2.117177 11 1 0 0.183018 -1.327428 0.262085 12 1 0 -1.544664 -1.138128 -1.539748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284655 0.000000 3 C 3.661983 3.177962 0.000000 4 C 3.190436 3.040337 1.285499 0.000000 5 C 2.620833 2.617432 1.529621 1.517663 0.000000 6 C 1.520141 1.516385 2.618426 2.617043 1.503792 7 H 1.059080 2.259767 4.494127 3.796242 3.368517 8 H 2.267465 1.058967 3.546552 3.563383 3.395050 9 H 4.546959 3.861244 1.059446 2.260973 2.480967 10 H 3.540558 3.525446 2.260336 1.058589 2.462419 11 H 3.301443 3.545477 2.243233 2.248089 1.076596 12 H 2.236331 2.247844 3.288835 3.538866 2.182449 6 7 8 9 10 6 C 0.000000 7 H 2.467474 0.000000 8 H 2.454783 3.117775 0.000000 9 H 3.413282 5.446710 4.012172 0.000000 10 H 3.380666 3.918249 3.981168 3.104119 0.000000 11 H 2.190142 3.886318 4.397983 3.056401 3.087887 12 H 1.076732 3.080971 3.057792 3.913215 4.385552 11 12 11 H 0.000000 12 H 2.503462 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 1.758895 0.112003 -0.520150 2 6 0 1.390780 0.600539 0.609524 3 6 0 -1.749916 0.122216 0.527829 4 6 0 -1.393177 0.596568 -0.612449 5 6 0 -0.714203 -0.706800 -0.233600 6 6 0 0.716865 -0.703297 0.228376 7 1 0 2.295898 0.222573 -1.426269 8 1 0 1.475409 1.333864 1.368789 9 1 0 -2.368894 0.185567 1.385313 10 1 0 -1.449149 1.370810 -1.332191 11 1 0 -1.044662 -1.622897 -0.692536 12 1 0 1.035944 -1.617289 0.699716 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1260385 2.8782110 2.8068328 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 198.5372675665 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.176574572 A.U. after 13 cycles Convg = 0.3310D-08 -V/T = 2.0017 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 0.002105818 0.003144375 0.004866285 2 6 0.000458431 -0.002431847 -0.006143260 3 6 0.003200593 -0.005762416 0.004739930 4 6 -0.002777124 0.000867972 -0.003198638 5 6 0.003372421 0.007540625 -0.004191919 6 6 -0.001471568 -0.003773994 0.002826594 7 1 -0.001654597 -0.001421960 -0.002283524 8 1 -0.000080545 0.000936422 0.002906612 9 1 -0.002415080 0.001049484 -0.001574572 10 1 0.000884830 -0.000809830 0.001015507 11 1 -0.001360846 -0.000144271 0.001505456 12 1 -0.000262334 0.000805440 -0.000468471 ------------------------------------------------------------------- Cartesian Forces: Max 0.007540625 RMS 0.002948395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005828144 RMS 0.002119917 Search for a local minimum. Step number 20 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 17 20 19 DE= 6.28D-04 DEPred=-2.62D-04 R=-2.39D+00 Trust test=-2.39D+00 RLast= 3.17D-01 DXMaxT set to 5.30D-02 ITU= -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00253 0.00287 0.00813 0.02087 Eigenvalues --- 0.04977 0.05098 0.06153 0.11584 0.12304 Eigenvalues --- 0.13601 0.14670 0.15412 0.16098 0.16268 Eigenvalues --- 0.23189 0.24394 0.27334 0.28682 0.31675 Eigenvalues --- 0.36662 0.36924 0.37141 0.37248 0.37266 Eigenvalues --- 0.37448 0.52263 0.71311 0.91986 1.11134 RFO step: Lambda=-4.78370760D-04 EMin= 1.95429507D-03 Quartic linear search produced a step of -0.78426. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.05330377 RMS(Int)= 0.00160275 Iteration 2 RMS(Cart)= 0.00194721 RMS(Int)= 0.00032166 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00032166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42765 0.00059 0.00090 -0.00200 -0.00111 2.42654 R2 2.87265 -0.00071 0.00091 -0.00160 -0.00069 2.87196 R3 2.00137 0.00017 -0.00042 0.00082 0.00040 2.00177 R4 2.00116 -0.00023 -0.00025 -0.00016 -0.00041 2.00075 R5 2.42924 -0.00269 -0.00166 -0.00065 -0.00231 2.42693 R6 2.00206 -0.00018 -0.00035 -0.00005 -0.00040 2.00166 R7 2.86797 -0.00302 0.00035 -0.00185 -0.00150 2.86647 R8 2.00044 0.00039 -0.00018 0.00072 0.00054 2.00098 R9 2.84176 -0.00038 -0.00130 -0.00123 -0.00253 2.83922 R10 2.03447 -0.00036 0.00018 -0.00018 0.00000 2.03447 R11 2.03473 0.00008 0.00036 -0.00026 0.00010 2.03483 A1 1.13132 -0.00056 0.00046 -0.00034 0.00115 1.13247 A2 2.60205 0.00012 0.00347 -0.00073 0.00377 2.60582 A3 2.54074 0.00076 0.00316 -0.00157 0.00261 2.54335 A4 1.14376 -0.00529 -0.00769 0.00275 -0.00470 1.13906 A5 2.60276 0.00294 0.00644 -0.00206 0.00462 2.60739 A6 2.53482 0.00250 0.00268 -0.00121 0.00171 2.53654 A7 2.09489 0.00285 -0.00672 0.00421 -0.00214 2.09275 A8 2.07949 -0.00169 -0.01170 0.00511 -0.00623 2.07325 A9 2.00981 -0.00160 -0.00304 0.00138 -0.00123 2.00857 A10 2.09707 0.00310 0.00371 -0.00207 0.00189 2.09896 A11 2.05746 -0.00140 0.00756 -0.00539 0.00244 2.05990 A12 1.99820 -0.00093 0.00696 -0.00340 0.00383 2.00203 A13 3.54940 -0.00132 -0.00245 -0.02072 -0.02317 3.52623 A14 3.65353 -0.00349 -0.02228 -0.01376 -0.03604 3.61749 A15 3.45617 0.00583 0.01756 0.04191 0.05947 3.51564 A16 2.96380 -0.00441 -0.07074 -0.01646 -0.08719 2.87660 D1 1.84522 -0.00006 -0.01575 0.01431 -0.00143 1.84379 D2 -1.85172 0.00111 0.02393 -0.00792 0.01595 -1.83577 D3 -1.16182 -0.00235 -0.11421 0.03368 -0.08046 -1.24228 D4 1.42443 -0.00118 -0.07453 0.01145 -0.06309 1.36135 D5 -1.82702 -0.00231 -0.03067 0.01186 -0.01890 -1.84593 D6 1.80007 -0.00083 0.01583 -0.01305 0.00288 1.80296 D7 1.25437 0.00004 0.01811 0.00335 0.02136 1.27574 D8 -1.40171 0.00151 0.06462 -0.02156 0.04315 -1.35856 D9 -0.78755 0.00079 -0.03846 -0.00640 -0.04490 -0.83244 D10 2.89166 -0.00015 -0.07708 0.01574 -0.06134 2.83032 D11 1.88698 -0.00071 -0.08574 0.01852 -0.06724 1.81975 D12 -0.71700 -0.00165 -0.12436 0.04065 -0.08367 -0.80067 Item Value Threshold Converged? Maximum Force 0.005828 0.000450 NO RMS Force 0.002120 0.000300 NO Maximum Displacement 0.172715 0.001800 NO RMS Displacement 0.052835 0.001200 NO Predicted change in Energy=-1.660956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966272 -0.385340 -0.004125 2 6 0 -2.605393 0.646978 -0.677118 3 6 0 0.504506 0.861854 0.078004 4 6 0 -0.188443 0.722722 1.150307 5 6 0 -0.349523 -0.397764 0.140625 6 6 0 -1.607253 -0.495714 -0.675393 7 1 0 -3.669838 -0.858329 0.630992 8 1 0 -2.793215 1.640082 -0.992434 9 1 0 1.161372 1.449814 -0.509197 10 1 0 -0.492263 1.095188 2.093799 11 1 0 0.152269 -1.333259 0.319821 12 1 0 -1.526098 -1.111015 -1.555330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284070 0.000000 3 C 3.688975 3.207468 0.000000 4 C 3.205752 3.030985 1.284278 0.000000 5 C 2.620779 2.617086 1.523130 1.516870 0.000000 6 C 1.519775 1.517244 2.621092 2.613578 1.502453 7 H 1.059291 2.260563 4.548623 3.858694 3.387783 8 H 2.260318 1.058752 3.553370 3.495386 3.377613 9 H 4.545364 3.855030 1.059233 2.259340 2.473584 10 H 3.565665 3.513430 2.260846 1.058875 2.462554 11 H 3.275484 3.538351 2.236307 2.243401 1.076595 12 H 2.237620 2.242025 3.268538 3.531626 2.183876 6 7 8 9 10 6 C 0.000000 7 H 2.468276 0.000000 8 H 2.463462 3.105807 0.000000 9 H 3.387918 5.474317 3.988543 0.000000 10 H 3.382691 4.006621 3.887946 3.104168 0.000000 11 H 2.188117 3.864051 4.386188 3.074257 3.075675 12 H 1.076787 3.072373 3.080742 3.856778 4.387743 11 12 11 H 0.000000 12 H 2.526361 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 1.772848 0.087770 -0.509685 2 6 0 1.391607 0.616718 0.596526 3 6 0 -1.772623 0.099155 0.509161 4 6 0 -1.389640 0.603344 -0.608197 5 6 0 -0.711257 -0.700943 -0.234662 6 6 0 0.711821 -0.693959 0.247174 7 1 0 2.360635 0.139985 -1.389388 8 1 0 1.433465 1.421136 1.283633 9 1 0 -2.355525 0.179869 1.389890 10 1 0 -1.448724 1.380031 -1.325470 11 1 0 -1.021952 -1.606527 -0.727048 12 1 0 1.015567 -1.587002 0.766484 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2338383 2.8673823 2.7852549 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 198.5557474493 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.177205599 A.U. after 12 cycles Convg = 0.6677D-08 -V/T = 2.0016 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 -0.000704927 -0.000443936 0.000614787 2 6 0.001892608 0.000982066 0.001519050 3 6 -0.001711682 0.000883504 -0.000336430 4 6 -0.000014342 -0.000934899 0.000649994 5 6 0.002516947 0.002515065 -0.001348287 6 6 -0.001338523 -0.001551544 0.000005484 7 1 -0.000075520 -0.000246549 -0.000399047 8 1 -0.000321806 -0.000316913 -0.001063972 9 1 0.000760744 -0.000857975 0.000023340 10 1 -0.000147411 -0.000077021 -0.000015337 11 1 -0.000944237 -0.000262307 0.000381835 12 1 0.000088148 0.000310509 -0.000031415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516947 RMS 0.000997776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002056953 RMS 0.000761031 Search for a local minimum. Step number 21 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 18 17 20 19 21 DE= -2.93D-06 DEPred=-1.66D-04 R= 1.76D-02 Trust test= 1.76D-02 RLast= 1.38D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 0 0 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00243 0.00355 0.01969 0.02323 Eigenvalues --- 0.04975 0.05642 0.07984 0.11124 0.11958 Eigenvalues --- 0.12721 0.14697 0.15396 0.16094 0.16277 Eigenvalues --- 0.23146 0.25816 0.27120 0.28495 0.31412 Eigenvalues --- 0.36649 0.36949 0.37144 0.37252 0.37266 Eigenvalues --- 0.37451 0.53205 0.71353 0.91203 1.10228 RFO step: Lambda=-1.09770574D-04 EMin= 1.47054394D-03 Quartic linear search produced a step of -0.49484. Iteration 1 RMS(Cart)= 0.01346620 RMS(Int)= 0.00021587 Iteration 2 RMS(Cart)= 0.00038507 RMS(Int)= 0.00008876 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42654 0.00077 0.00111 0.00029 0.00141 2.42795 R2 2.87196 -0.00054 0.00092 0.00008 0.00100 2.87296 R3 2.00177 -0.00008 -0.00046 0.00039 -0.00007 2.00169 R4 2.00075 0.00008 0.00004 0.00014 0.00019 2.00094 R5 2.42693 -0.00036 0.00009 0.00117 0.00127 2.42820 R6 2.00166 -0.00002 -0.00002 0.00008 0.00006 2.00172 R7 2.86647 -0.00054 0.00096 -0.00333 -0.00237 2.86410 R8 2.00098 0.00000 -0.00038 0.00037 -0.00001 2.00097 R9 2.83922 0.00027 0.00043 0.00157 0.00200 2.84123 R10 2.03447 -0.00015 0.00011 -0.00033 -0.00021 2.03426 R11 2.03483 -0.00022 0.00018 -0.00047 -0.00029 2.03454 A1 1.13247 -0.00191 -0.00028 0.00115 0.00057 1.13304 A2 2.60582 0.00107 0.00032 0.00044 0.00046 2.60629 A3 2.54335 0.00084 0.00070 0.00011 0.00051 2.54386 A4 1.13906 -0.00108 -0.00252 -0.00015 -0.00264 1.13642 A5 2.60739 0.00069 0.00178 -0.00106 0.00075 2.60813 A6 2.53654 0.00039 0.00085 0.00086 0.00174 2.53827 A7 2.09275 -0.00052 -0.00318 0.00237 -0.00078 2.09197 A8 2.07325 0.00034 -0.00430 0.00197 -0.00232 2.07093 A9 2.00857 -0.00033 -0.00130 -0.00660 -0.00786 2.00071 A10 2.09896 -0.00044 0.00141 0.00094 0.00241 2.10137 A11 2.05990 0.00030 0.00356 -0.00307 0.00057 2.06047 A12 2.00203 0.00041 0.00249 -0.00259 -0.00002 2.00202 A13 3.52623 0.00116 0.00992 0.00624 0.01616 3.54239 A14 3.61749 -0.00006 0.00378 0.00580 0.00958 3.62707 A15 3.51564 -0.00196 -0.01835 0.00371 -0.01464 3.50100 A16 2.87660 0.00206 -0.00149 0.03761 0.03612 2.91273 D1 1.84379 -0.00060 -0.00923 -0.00059 -0.00981 1.83398 D2 -1.83577 0.00006 0.00721 -0.01097 -0.00377 -1.83954 D3 -1.24228 -0.00056 -0.03225 -0.03129 -0.06353 -1.30580 D4 1.36135 0.00010 -0.01581 -0.04167 -0.05749 1.30385 D5 -1.84593 -0.00064 -0.01000 0.00801 -0.00203 -1.84795 D6 1.80296 0.00055 0.00856 0.01481 0.02341 1.82637 D7 1.27574 -0.00064 0.00086 -0.00940 -0.00858 1.26716 D8 -1.35856 0.00054 0.01942 -0.00260 0.01685 -1.34171 D9 -0.83244 0.00090 -0.00205 0.03085 0.02877 -0.80367 D10 2.83032 0.00028 -0.01829 0.04110 0.02279 2.85311 D11 1.81975 -0.00006 -0.02083 0.02655 0.00575 1.82549 D12 -0.80067 -0.00067 -0.03706 0.03680 -0.00023 -0.80091 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.036124 0.001800 NO RMS Displacement 0.013557 0.001200 NO Predicted change in Energy=-1.125445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962682 -0.376907 0.007502 2 6 0 -2.599289 0.650962 -0.672336 3 6 0 0.495024 0.873910 0.074709 4 6 0 -0.186175 0.718010 1.153021 5 6 0 -0.341811 -0.393056 0.133999 6 6 0 -1.607480 -0.498966 -0.670621 7 1 0 -3.680158 -0.855151 0.622745 8 1 0 -2.797700 1.634188 -1.011550 9 1 0 1.165805 1.453795 -0.504801 10 1 0 -0.488445 1.080393 2.100920 11 1 0 0.156243 -1.330579 0.312346 12 1 0 -1.533483 -1.121383 -1.545983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284815 0.000000 3 C 3.677607 3.191012 0.000000 4 C 3.196881 3.026474 1.284949 0.000000 5 C 2.623971 2.614643 1.519544 1.515618 0.000000 6 C 1.520303 1.518559 2.619318 2.612817 1.503512 7 H 1.059251 2.261391 4.552158 3.868327 3.405432 8 H 2.260573 1.058852 3.549650 3.513518 3.384286 9 H 4.545143 3.853381 1.059267 2.262212 2.468164 10 H 3.553585 3.511556 2.261721 1.058868 2.461977 11 H 3.275685 3.533986 2.242992 2.240692 1.076482 12 H 2.238341 2.245085 3.274550 3.533162 2.184693 6 7 8 9 10 6 C 0.000000 7 H 2.468939 0.000000 8 H 2.466414 3.105875 0.000000 9 H 3.395863 5.485067 3.999838 0.000000 10 H 3.380540 4.014768 3.914948 3.108980 0.000000 11 H 2.183695 3.878190 4.389570 3.072407 3.070408 12 H 1.076632 3.063082 3.078479 3.873211 4.386322 11 12 11 H 0.000000 12 H 2.520382 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 1.767419 0.093201 -0.512980 2 6 0 1.385219 0.618764 0.595377 3 6 0 -1.764163 0.111666 0.512876 4 6 0 -1.388002 0.595876 -0.616343 5 6 0 -0.715597 -0.704580 -0.224190 6 6 0 0.712778 -0.696968 0.245100 7 1 0 2.376286 0.134574 -1.378764 8 1 0 1.445093 1.411211 1.295098 9 1 0 -2.361766 0.187042 1.384217 10 1 0 -1.445901 1.362608 -1.344335 11 1 0 -1.021838 -1.612501 -0.714811 12 1 0 1.022202 -1.590687 0.759553 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2068392 2.8754944 2.7943468 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 198.6153052799 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.177261923 A.U. after 12 cycles Convg = 0.3577D-08 -V/T = 2.0016 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 -0.000652067 -0.000440768 -0.001303366 2 6 0.000694318 -0.001026052 0.000608002 3 6 0.001444737 -0.000894140 0.001190101 4 6 -0.000534911 0.000692917 -0.000812540 5 6 -0.000858324 0.000314744 -0.000240488 6 6 -0.001152559 0.000654896 0.000879955 7 1 0.000481414 0.000234433 0.000713222 8 1 0.000256311 -0.000102013 -0.000408308 9 1 -0.000435942 0.000137003 -0.000202145 10 1 0.000147019 -0.000197650 0.000071287 11 1 0.000620783 0.000146840 -0.000141451 12 1 -0.000010778 0.000479788 -0.000354269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444737 RMS 0.000656463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002590949 RMS 0.000673602 Search for a local minimum. Step number 22 out of a maximum of 49 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 16 18 17 20 19 21 22 DE= -5.63D-05 DEPred=-1.13D-04 R= 5.00D-01 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4090D-02 3.2468D-01 Trust test= 5.00D-01 RLast= 1.08D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 0 0 1 0 ITU= 1 0 Eigenvalues --- 0.00204 0.00247 0.00445 0.02184 0.03219 Eigenvalues --- 0.05156 0.07753 0.09200 0.11643 0.12245 Eigenvalues --- 0.13467 0.15024 0.15540 0.16143 0.16218 Eigenvalues --- 0.23139 0.25806 0.27737 0.28725 0.31924 Eigenvalues --- 0.36661 0.37011 0.37150 0.37259 0.37268 Eigenvalues --- 0.37482 0.53440 0.71575 0.92545 1.15686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-3.05818738D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66878 0.33122 Iteration 1 RMS(Cart)= 0.00868978 RMS(Int)= 0.00009450 Iteration 2 RMS(Cart)= 0.00017779 RMS(Int)= 0.00002526 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002526 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.42795 -0.00073 -0.00047 -0.00026 -0.00073 2.42722 R2 2.87296 -0.00100 -0.00033 -0.00022 -0.00055 2.87241 R3 2.00169 -0.00002 0.00002 0.00024 0.00026 2.00195 R4 2.00094 -0.00001 -0.00006 -0.00003 -0.00010 2.00084 R5 2.42820 -0.00044 -0.00042 -0.00077 -0.00119 2.42701 R6 2.00172 -0.00009 -0.00002 -0.00014 -0.00016 2.00157 R7 2.86410 0.00011 0.00078 -0.00105 -0.00027 2.86384 R8 2.00097 -0.00005 0.00000 0.00033 0.00034 2.00131 R9 2.84123 0.00023 -0.00066 0.00030 -0.00036 2.84086 R10 2.03426 0.00014 0.00007 0.00007 0.00014 2.03439 R11 2.03454 0.00004 0.00010 -0.00011 -0.00001 2.03453 A1 1.13304 -0.00259 -0.00019 -0.00075 -0.00102 1.13202 A2 2.60629 0.00143 -0.00015 0.00134 0.00110 2.60739 A3 2.54386 0.00116 -0.00017 -0.00063 -0.00088 2.54298 A4 1.13642 0.00009 0.00087 -0.00089 -0.00004 1.13639 A5 2.60813 0.00005 -0.00025 0.00152 0.00125 2.60939 A6 2.53827 -0.00011 -0.00058 -0.00038 -0.00098 2.53730 A7 2.09197 0.00042 0.00026 -0.00096 -0.00067 2.09130 A8 2.07093 -0.00034 0.00077 -0.00267 -0.00187 2.06906 A9 2.00071 -0.00004 0.00260 -0.00160 0.00103 2.00174 A10 2.10137 -0.00004 -0.00080 0.00149 0.00069 2.10206 A11 2.06047 0.00016 -0.00019 0.00093 0.00074 2.06121 A12 2.00202 -0.00004 0.00001 0.00155 0.00155 2.00357 A13 3.54239 -0.00029 -0.00535 0.00074 -0.00461 3.53778 A14 3.62707 -0.00055 -0.00317 -0.00222 -0.00539 3.62168 A15 3.50100 -0.00092 0.00485 -0.00568 -0.00083 3.50017 A16 2.91273 -0.00073 -0.01196 0.00542 -0.00654 2.90618 D1 1.83398 0.00003 0.00325 -0.00104 0.00221 1.83620 D2 -1.83954 0.00018 0.00125 0.00758 0.00883 -1.83072 D3 -1.30580 0.00042 0.02104 0.01930 0.04034 -1.26546 D4 1.30385 0.00058 0.01904 0.02792 0.04696 1.35081 D5 -1.84795 -0.00119 0.00067 -0.01205 -0.01138 -1.85933 D6 1.82637 -0.00126 -0.00775 -0.00082 -0.00858 1.81779 D7 1.26716 0.00017 0.00284 -0.00295 -0.00010 1.26706 D8 -1.34171 0.00010 -0.00558 0.00828 0.00269 -1.33902 D9 -0.80367 0.00011 -0.00953 0.00757 -0.00195 -0.80562 D10 2.85311 -0.00010 -0.00755 -0.00059 -0.00813 2.84498 D11 1.82549 0.00008 -0.00190 -0.00355 -0.00546 1.82003 D12 -0.80091 -0.00013 0.00008 -0.01171 -0.01165 -0.81255 Item Value Threshold Converged? Maximum Force 0.002591 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.028855 0.001800 NO RMS Displacement 0.008678 0.001200 NO Predicted change in Energy=-4.348069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964695 -0.380804 0.004655 2 6 0 -2.603697 0.647621 -0.674893 3 6 0 0.500609 0.870977 0.078819 4 6 0 -0.190404 0.720028 1.150820 5 6 0 -0.343710 -0.390830 0.131426 6 6 0 -1.609161 -0.497913 -0.673022 7 1 0 -3.670257 -0.853395 0.638014 8 1 0 -2.799465 1.631360 -1.013997 9 1 0 1.174136 1.448155 -0.500056 10 1 0 -0.494318 1.080764 2.099021 11 1 0 0.154647 -1.327736 0.312586 12 1 0 -1.533837 -1.113010 -1.553423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284431 0.000000 3 C 3.685212 3.202294 0.000000 4 C 3.197220 3.026955 1.284318 0.000000 5 C 2.624068 2.614588 1.519144 1.515477 0.000000 6 C 1.520011 1.517022 2.624929 2.612021 1.503319 7 H 1.059389 2.261487 4.547778 3.853312 3.396545 8 H 2.261362 1.058801 3.558500 3.510579 3.381121 9 H 4.552993 3.865675 1.059183 2.262196 2.466676 10 H 3.553211 3.511651 2.261660 1.059046 2.461645 11 H 3.274415 3.533498 2.238006 2.239427 1.076555 12 H 2.238546 2.239696 3.277101 3.532389 2.185558 6 7 8 9 10 6 C 0.000000 7 H 2.468462 0.000000 8 H 2.463107 3.108284 0.000000 9 H 3.400564 5.482744 4.010886 0.000000 10 H 3.379248 3.995260 3.912511 3.110291 0.000000 11 H 2.184272 3.867919 4.386667 3.066809 3.068122 12 H 1.076626 3.071496 3.069912 3.873276 4.385611 11 12 11 H 0.000000 12 H 2.525683 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 1.769530 0.102503 -0.510772 2 6 0 1.389340 0.602734 0.609490 3 6 0 -1.771218 0.096920 0.510923 4 6 0 -1.385416 0.612946 -0.600089 5 6 0 -0.714859 -0.697088 -0.238379 6 6 0 0.713557 -0.701422 0.230214 7 1 0 2.360955 0.172868 -1.386883 8 1 0 1.446493 1.377893 1.328462 9 1 0 -2.370917 0.148392 1.382462 10 1 0 -1.441690 1.396063 -1.310820 11 1 0 -1.022150 -1.591547 -0.752662 12 1 0 1.021699 -1.603231 0.731125 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2310078 2.8699154 2.7894147 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 198.6110626629 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.177297026 A.U. after 11 cycles Convg = 0.7287D-08 -V/T = 2.0016 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 -0.000150500 -0.000224117 0.000466797 2 6 0.000625589 0.000023111 0.000275991 3 6 0.000549048 0.000125196 -0.000552492 4 6 -0.000198351 0.000251391 0.000593138 5 6 -0.000530337 -0.000414831 0.000408972 6 6 -0.000418046 0.000594161 -0.000698365 7 1 0.000063980 -0.000072128 -0.000249433 8 1 -0.000029663 -0.000054591 -0.000156643 9 1 -0.000161643 0.000166860 0.000038443 10 1 0.000073903 -0.000058908 -0.000179576 11 1 0.000065022 -0.000128829 -0.000082338 12 1 0.000110999 -0.000207314 0.000135506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698365 RMS 0.000323586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000843591 RMS 0.000277479 Search for a local minimum. Step number 23 out of a maximum of 49 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 16 18 17 20 19 21 22 23 DE= -3.51D-05 DEPred=-4.35D-05 R= 8.07D-01 SS= 1.41D+00 RLast= 6.69D-02 DXNew= 1.4142D-01 2.0060D-01 Trust test= 8.07D-01 RLast= 6.69D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 0 0 1 ITU= 0 1 0 Eigenvalues --- 0.00231 0.00247 0.00829 0.02296 0.03622 Eigenvalues --- 0.06400 0.07638 0.09903 0.11868 0.12330 Eigenvalues --- 0.14214 0.14788 0.15582 0.16080 0.16243 Eigenvalues --- 0.23361 0.25965 0.27489 0.28944 0.31798 Eigenvalues --- 0.36747 0.37028 0.37142 0.37251 0.37267 Eigenvalues --- 0.37435 0.53314 0.71977 0.96336 1.02923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-5.61925117D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73497 0.17313 0.09189 Iteration 1 RMS(Cart)= 0.00551641 RMS(Int)= 0.00002117 Iteration 2 RMS(Cart)= 0.00003599 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.42722 0.00008 0.00006 0.00018 0.00024 2.42747 R2 2.87241 -0.00035 0.00005 -0.00027 -0.00021 2.87219 R3 2.00195 -0.00016 -0.00006 -0.00046 -0.00052 2.00144 R4 2.00084 0.00000 0.00001 0.00009 0.00010 2.00094 R5 2.42701 0.00064 0.00020 0.00055 0.00075 2.42776 R6 2.00157 -0.00003 0.00004 -0.00004 0.00000 2.00156 R7 2.86384 0.00035 0.00029 0.00051 0.00080 2.86464 R8 2.00131 -0.00020 -0.00009 -0.00051 -0.00060 2.00071 R9 2.84086 -0.00006 -0.00009 0.00089 0.00080 2.84166 R10 2.03439 0.00013 -0.00002 0.00032 0.00030 2.03470 R11 2.03453 0.00003 0.00003 0.00003 0.00006 2.03459 A1 1.13202 -0.00084 0.00022 -0.00265 -0.00242 1.12960 A2 2.60739 0.00049 -0.00033 0.00186 0.00154 2.60893 A3 2.54298 0.00034 0.00019 0.00113 0.00133 2.54431 A4 1.13639 0.00053 0.00025 0.00031 0.00056 1.13695 A5 2.60939 -0.00028 -0.00040 -0.00007 -0.00047 2.60892 A6 2.53730 -0.00025 0.00010 -0.00014 -0.00004 2.53726 A7 2.09130 0.00013 0.00025 0.00059 0.00083 2.09213 A8 2.06906 0.00003 0.00071 0.00144 0.00215 2.07121 A9 2.00174 -0.00005 0.00045 0.00072 0.00117 2.00291 A10 2.10206 -0.00025 -0.00040 0.00001 -0.00040 2.10166 A11 2.06121 0.00018 -0.00025 0.00030 0.00005 2.06126 A12 2.00357 0.00000 -0.00041 -0.00162 -0.00203 2.00154 A13 3.53778 0.00014 -0.00026 0.00353 0.00326 3.54105 A14 3.62168 0.00008 0.00055 0.00023 0.00077 3.62245 A15 3.50017 -0.00030 0.00157 -0.00831 -0.00674 3.49343 A16 2.90618 -0.00041 -0.00158 -0.00272 -0.00431 2.90187 D1 1.83620 -0.00016 0.00031 -0.00075 -0.00044 1.83576 D2 -1.83072 -0.00029 -0.00199 -0.00397 -0.00597 -1.83668 D3 -1.26546 -0.00004 -0.00485 -0.00931 -0.01416 -1.27962 D4 1.35081 -0.00017 -0.00716 -0.01253 -0.01969 1.33112 D5 -1.85933 0.00036 0.00320 0.00057 0.00378 -1.85555 D6 1.81779 0.00016 0.00012 -0.00523 -0.00511 1.81267 D7 1.26706 0.00011 0.00082 0.00719 0.00801 1.27506 D8 -1.33902 -0.00009 -0.00226 0.00138 -0.00088 -1.33990 D9 -0.80562 -0.00014 -0.00213 0.00095 -0.00117 -0.80680 D10 2.84498 -0.00007 0.00006 0.00355 0.00361 2.84859 D11 1.82003 0.00007 0.00092 0.00676 0.00768 1.82771 D12 -0.81255 0.00014 0.00311 0.00935 0.01246 -0.80009 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.011909 0.001800 NO RMS Displacement 0.005527 0.001200 NO Predicted change in Energy=-9.381845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965740 -0.379080 0.006479 2 6 0 -2.601001 0.648166 -0.673098 3 6 0 0.499359 0.871538 0.078645 4 6 0 -0.188815 0.719441 1.152787 5 6 0 -0.344800 -0.391602 0.133372 6 6 0 -1.610587 -0.497190 -0.671537 7 1 0 -3.675952 -0.853514 0.632764 8 1 0 -2.795153 1.629582 -1.019931 9 1 0 1.167850 1.453198 -0.501574 10 1 0 -0.488016 1.078472 2.102779 11 1 0 0.157587 -1.327681 0.308526 12 1 0 -1.534883 -1.116113 -1.549261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284560 0.000000 3 C 3.684584 3.198006 0.000000 4 C 3.198763 3.026148 1.284716 0.000000 5 C 2.624040 2.611887 1.520237 1.515901 0.000000 6 C 1.519899 1.514187 2.624511 2.613386 1.503744 7 H 1.059114 2.261822 4.551491 3.860666 3.399902 8 H 2.262154 1.058851 3.554618 3.513127 3.379279 9 H 4.549937 3.857685 1.059181 2.261825 2.468715 10 H 3.557816 3.515019 2.261603 1.058730 2.461746 11 H 3.278147 3.532332 2.237458 2.241313 1.076716 12 H 2.238502 2.239855 3.277037 3.533019 2.184598 6 7 8 9 10 6 C 0.000000 7 H 2.468583 0.000000 8 H 2.459214 3.110141 0.000000 9 H 3.398914 5.483618 4.000650 0.000000 10 H 3.382264 4.007051 3.921470 3.108853 0.000000 11 H 2.185562 3.876338 4.385075 3.067602 3.070134 12 H 1.076660 3.068284 3.067134 3.873470 4.387429 11 12 11 H 0.000000 12 H 2.522021 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 1.769823 0.102418 -0.511629 2 6 0 1.386373 0.605800 0.606256 3 6 0 -1.769810 0.099041 0.511675 4 6 0 -1.387279 0.608661 -0.603876 5 6 0 -0.713724 -0.698684 -0.236280 6 6 0 0.714854 -0.699057 0.233201 7 1 0 2.367832 0.165794 -1.383461 8 1 0 1.444496 1.378952 1.327383 9 1 0 -2.365348 0.159561 1.385480 10 1 0 -1.448395 1.385980 -1.320081 11 1 0 -1.023099 -1.598682 -0.739875 12 1 0 1.023092 -1.600676 0.734468 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2306469 2.8702181 2.7908493 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 198.6225812183 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.177298909 A.U. after 10 cycles Convg = 0.9543D-08 -V/T = 2.0016 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 -0.000208045 0.000000089 -0.000090338 2 6 -0.000292377 0.000566874 -0.000323091 3 6 -0.000294920 0.000179508 0.000019982 4 6 0.000322494 -0.000288428 -0.000035743 5 6 0.000229969 0.000133577 -0.000280429 6 6 0.000633733 -0.000654019 0.000324081 7 1 0.000076509 0.000014193 0.000127275 8 1 -0.000096489 0.000003565 0.000187741 9 1 0.000003054 -0.000039513 -0.000017278 10 1 -0.000139666 0.000076508 0.000004103 11 1 -0.000252360 -0.000067365 0.000199934 12 1 0.000018098 0.000075010 -0.000116237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654019 RMS 0.000245867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001191926 RMS 0.000279699 Search for a local minimum. Step number 24 out of a maximum of 49 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 16 18 17 20 19 21 22 23 24 DE= -1.88D-06 DEPred=-9.38D-06 R= 2.01D-01 Trust test= 2.01D-01 RLast= 3.25D-02 DXMaxT set to 1.41D-01 ITU= 0 1 1 -1 -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 0 0 ITU= 1 0 1 0 Eigenvalues --- 0.00244 0.00332 0.01015 0.02333 0.04205 Eigenvalues --- 0.06196 0.07166 0.10579 0.11744 0.12390 Eigenvalues --- 0.14018 0.15282 0.15591 0.15958 0.16341 Eigenvalues --- 0.23147 0.25902 0.27900 0.29026 0.33065 Eigenvalues --- 0.36719 0.37054 0.37148 0.37249 0.37270 Eigenvalues --- 0.37633 0.53082 0.71607 0.97851 1.13547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-4.14549922D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50243 0.40064 0.06270 0.03423 Iteration 1 RMS(Cart)= 0.00766300 RMS(Int)= 0.00002568 Iteration 2 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.42747 0.00041 -0.00010 0.00058 0.00048 2.42794 R2 2.87219 0.00048 0.00012 0.00018 0.00030 2.87250 R3 2.00144 0.00002 0.00024 -0.00032 -0.00008 2.00136 R4 2.00094 -0.00004 -0.00004 -0.00001 -0.00005 2.00089 R5 2.42776 -0.00013 -0.00030 0.00050 0.00020 2.42796 R6 2.00156 -0.00001 0.00002 -0.00007 -0.00005 2.00151 R7 2.86464 -0.00010 -0.00029 0.00017 -0.00012 2.86451 R8 2.00071 0.00007 0.00026 -0.00030 -0.00003 2.00068 R9 2.84166 -0.00017 -0.00043 0.00000 -0.00043 2.84123 R10 2.03470 -0.00003 -0.00016 0.00018 0.00002 2.03472 R11 2.03459 0.00005 -0.00002 0.00012 0.00010 2.03469 A1 1.12960 0.00119 0.00128 -0.00021 0.00108 1.13068 A2 2.60893 -0.00055 -0.00089 0.00043 -0.00045 2.60848 A3 2.54431 -0.00064 -0.00059 -0.00032 -0.00090 2.54341 A4 1.13695 -0.00003 -0.00019 0.00027 0.00007 1.13702 A5 2.60892 0.00003 0.00008 -0.00022 -0.00015 2.60877 A6 2.53726 -0.00001 0.00005 -0.00015 -0.00011 2.53715 A7 2.09213 -0.00006 -0.00032 0.00003 -0.00029 2.09184 A8 2.07121 0.00001 -0.00081 -0.00001 -0.00081 2.07039 A9 2.00291 -0.00001 -0.00041 -0.00074 -0.00115 2.00176 A10 2.10166 0.00000 0.00005 -0.00014 -0.00009 2.10157 A11 2.06126 0.00001 -0.00011 0.00077 0.00065 2.06191 A12 2.00154 0.00001 0.00086 -0.00035 0.00051 2.00205 A13 3.54105 0.00012 -0.00173 0.00361 0.00188 3.54293 A14 3.62245 -0.00006 -0.00019 -0.00253 -0.00272 3.61973 A15 3.49343 0.00039 0.00394 -0.00352 0.00041 3.49384 A16 2.90187 0.00005 0.00154 -0.00374 -0.00220 2.89968 D1 1.83576 -0.00007 0.00034 -0.00123 -0.00089 1.83487 D2 -1.83668 -0.00001 0.00224 -0.00076 0.00148 -1.83520 D3 -1.27962 0.00005 0.00531 0.00268 0.00799 -1.27163 D4 1.33112 0.00010 0.00721 0.00315 0.01036 1.34148 D5 -1.85555 0.00023 -0.00071 0.00076 0.00006 -1.85549 D6 1.81267 0.00038 0.00257 0.00249 0.00506 1.81773 D7 1.27506 -0.00015 -0.00368 -0.00756 -0.01124 1.26382 D8 -1.33990 -0.00001 -0.00040 -0.00584 -0.00623 -1.34613 D9 -0.80680 0.00004 -0.00021 -0.00788 -0.00810 -0.81489 D10 2.84859 -0.00001 -0.00179 -0.00866 -0.01044 2.83814 D11 1.82771 -0.00010 -0.00349 -0.00934 -0.01283 1.81488 D12 -0.80009 -0.00014 -0.00506 -0.01011 -0.01518 -0.81527 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.019382 0.001800 NO RMS Displacement 0.007666 0.001200 NO Predicted change in Energy=-5.584517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965515 -0.382810 0.004068 2 6 0 -2.602045 0.649045 -0.669658 3 6 0 0.502818 0.868754 0.077792 4 6 0 -0.188088 0.721302 1.150951 5 6 0 -0.344850 -0.392056 0.134282 6 6 0 -1.609158 -0.496108 -0.672721 7 1 0 -3.673183 -0.859707 0.631292 8 1 0 -2.798886 1.632281 -1.009675 9 1 0 1.172265 1.447086 -0.504597 10 1 0 -0.493496 1.087005 2.096394 11 1 0 0.151188 -1.330257 0.316131 12 1 0 -1.531202 -1.109319 -1.554311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284812 0.000000 3 C 3.687979 3.201114 0.000000 4 C 3.201329 3.024405 1.284821 0.000000 5 C 2.623915 2.612497 1.520320 1.515835 0.000000 6 C 1.520060 1.515655 2.624226 2.612912 1.503515 7 H 1.059072 2.261889 4.553342 3.862061 3.397575 8 H 2.261865 1.058825 3.559046 3.509195 3.380661 9 H 4.552855 3.861286 1.059153 2.262336 2.468248 10 H 3.556552 3.505543 2.261643 1.058713 2.461626 11 H 3.272442 3.531248 2.239665 2.240743 1.076729 12 H 2.239110 2.240795 3.273190 3.531794 2.184775 6 7 8 9 10 6 C 0.000000 7 H 2.468370 0.000000 8 H 2.461509 3.109207 0.000000 9 H 3.397144 5.485427 4.007423 0.000000 10 H 3.379193 4.005823 3.906380 3.109593 0.000000 11 H 2.184594 3.866078 4.386038 3.070803 3.070523 12 H 1.076711 3.070383 3.069205 3.865985 4.385011 11 12 11 H 0.000000 12 H 2.525431 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 1.772007 0.097205 -0.509791 2 6 0 1.386223 0.609515 0.603516 3 6 0 -1.772262 0.097366 0.509693 4 6 0 -1.386708 0.609229 -0.603909 5 6 0 -0.713455 -0.698320 -0.236755 6 6 0 0.713522 -0.698243 0.236840 7 1 0 2.368777 0.156141 -1.382731 8 1 0 1.444166 1.389109 1.317649 9 1 0 -2.368168 0.155729 1.383360 10 1 0 -1.441315 1.391176 -1.315562 11 1 0 -1.018076 -1.596365 -0.746722 12 1 0 1.018654 -1.596301 0.746439 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2370033 2.8695354 2.7882910 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 198.5995947069 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.177302645 A.U. after 10 cycles Convg = 0.6105D-08 -V/T = 2.0016 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 0.000213089 0.000353901 -0.000008363 2 6 -0.000209746 -0.000230656 -0.000080138 3 6 -0.000282701 -0.000222262 0.000098631 4 6 -0.000003492 0.000134581 -0.000412017 5 6 -0.000001804 -0.000035252 0.000096569 6 6 0.000152459 0.000034777 0.000040077 7 1 -0.000070123 -0.000096359 -0.000033995 8 1 0.000036454 0.000022164 0.000084526 9 1 0.000063721 0.000000814 0.000078077 10 1 0.000070689 -0.000046107 0.000134346 11 1 0.000088119 0.000081754 -0.000005489 12 1 -0.000056665 0.000002645 0.000007776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412017 RMS 0.000140960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000275308 RMS 0.000111534 Search for a local minimum. Step number 25 out of a maximum of 49 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 16 18 17 20 19 21 22 23 24 25 DE= -3.74D-06 DEPred=-5.58D-06 R= 6.69D-01 SS= 1.41D+00 RLast= 3.09D-02 DXNew= 2.3784D-01 9.2756D-02 Trust test= 6.69D-01 RLast= 3.09D-02 DXMaxT set to 1.41D-01 ITU= 1 0 1 1 -1 -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 0 ITU= 0 1 0 1 0 Eigenvalues --- 0.00246 0.00351 0.01366 0.02450 0.04299 Eigenvalues --- 0.06991 0.08347 0.11187 0.11763 0.12708 Eigenvalues --- 0.13912 0.15313 0.15456 0.15732 0.16377 Eigenvalues --- 0.23468 0.25808 0.28173 0.29027 0.32820 Eigenvalues --- 0.36773 0.37096 0.37211 0.37252 0.37276 Eigenvalues --- 0.37721 0.53559 0.72556 1.02385 1.13908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-9.00539645D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.50183 0.23752 0.18455 0.05125 0.02485 Iteration 1 RMS(Cart)= 0.00218013 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.42794 -0.00022 -0.00028 -0.00004 -0.00032 2.42762 R2 2.87250 0.00002 -0.00008 -0.00002 -0.00010 2.87239 R3 2.00136 0.00007 0.00016 -0.00003 0.00012 2.00148 R4 2.00089 -0.00001 0.00000 0.00000 0.00000 2.00089 R5 2.42796 -0.00028 -0.00024 -0.00015 -0.00039 2.42757 R6 2.00151 0.00000 0.00004 -0.00001 0.00003 2.00154 R7 2.86451 -0.00020 -0.00007 -0.00001 -0.00007 2.86444 R8 2.00068 0.00008 0.00015 -0.00001 0.00014 2.00082 R9 2.84123 -0.00006 -0.00002 -0.00010 -0.00012 2.84111 R10 2.03472 -0.00003 -0.00010 0.00004 -0.00005 2.03467 R11 2.03469 -0.00002 -0.00006 0.00003 -0.00003 2.03466 A1 1.13068 0.00014 0.00016 -0.00006 0.00011 1.13079 A2 2.60848 -0.00003 -0.00027 0.00042 0.00016 2.60864 A3 2.54341 -0.00010 0.00016 -0.00039 -0.00022 2.54318 A4 1.13702 -0.00026 -0.00011 0.00009 -0.00003 1.13698 A5 2.60877 0.00014 0.00008 0.00015 0.00022 2.60899 A6 2.53715 0.00013 0.00010 -0.00010 -0.00001 2.53713 A7 2.09184 -0.00010 0.00000 -0.00003 -0.00003 2.09181 A8 2.07039 -0.00001 0.00005 0.00005 0.00010 2.07049 A9 2.00176 0.00013 0.00039 0.00022 0.00061 2.00236 A10 2.10157 0.00004 0.00004 -0.00011 -0.00007 2.10150 A11 2.06191 -0.00008 -0.00041 0.00036 -0.00005 2.06186 A12 2.00205 0.00004 0.00016 0.00028 0.00044 2.00249 A13 3.54293 -0.00011 -0.00184 0.00144 -0.00040 3.54253 A14 3.61973 0.00018 0.00133 0.00017 0.00149 3.62123 A15 3.49384 0.00015 0.00198 -0.00091 0.00107 3.49491 A16 2.89968 0.00008 0.00182 0.00054 0.00235 2.90203 D1 1.83487 0.00006 0.00063 -0.00059 0.00004 1.83491 D2 -1.83520 0.00007 0.00024 0.00060 0.00084 -1.83436 D3 -1.27163 -0.00006 -0.00178 0.00054 -0.00124 -1.27287 D4 1.34148 -0.00005 -0.00218 0.00173 -0.00044 1.34104 D5 -1.85549 -0.00006 -0.00010 0.00165 0.00155 -1.85394 D6 1.81773 -0.00014 -0.00112 0.00110 -0.00001 1.81772 D7 1.26382 0.00012 0.00373 0.00806 0.01179 1.27562 D8 -1.34613 0.00003 0.00271 0.00752 0.01023 -1.33590 D9 -0.81489 -0.00004 0.00377 -0.00626 -0.00248 -0.81737 D10 2.83814 -0.00002 0.00431 -0.00743 -0.00312 2.83503 D11 1.81488 0.00000 0.00466 -0.00578 -0.00112 1.81377 D12 -0.81527 0.00002 0.00521 -0.00696 -0.00175 -0.81702 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.007569 0.001800 NO RMS Displacement 0.002184 0.001200 NO Predicted change in Energy=-1.475866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966007 -0.383515 0.003144 2 6 0 -2.602659 0.648641 -0.669865 3 6 0 0.501773 0.868971 0.076770 4 6 0 -0.188798 0.723177 1.150126 5 6 0 -0.345591 -0.391770 0.135263 6 6 0 -1.609184 -0.496029 -0.672717 7 1 0 -3.674145 -0.861440 0.629164 8 1 0 -2.799409 1.632500 -1.008129 9 1 0 1.173388 1.445343 -0.505095 10 1 0 -0.489491 1.087261 2.097784 11 1 0 0.150562 -1.329629 0.318397 12 1 0 -1.530590 -1.108291 -1.554894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284643 0.000000 3 C 3.687769 3.200548 0.000000 4 C 3.202066 3.024012 1.284615 0.000000 5 C 2.623758 2.612478 1.520170 1.515796 0.000000 6 C 1.520006 1.515675 2.623185 2.612798 1.503452 7 H 1.059138 2.261836 4.553873 3.863943 3.397618 8 H 2.261580 1.058825 3.557778 3.507167 3.380271 9 H 4.553858 3.862695 1.059169 2.262041 2.468266 10 H 3.561437 3.509665 2.261582 1.058787 2.461652 11 H 3.272234 3.531351 2.239549 2.240748 1.076701 12 H 2.239019 2.240405 3.271451 3.531545 2.185007 6 7 8 9 10 6 C 0.000000 7 H 2.468296 0.000000 8 H 2.461660 3.108959 0.000000 9 H 3.397018 5.486927 4.008888 0.000000 10 H 3.381745 4.012020 3.908926 3.109400 0.000000 11 H 2.184926 3.865768 4.385910 3.069981 3.068753 12 H 1.076697 3.070159 3.069330 3.864534 4.387071 11 12 11 H 0.000000 12 H 2.526753 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 1.772449 0.096185 -0.509575 2 6 0 1.386203 0.610583 0.602414 3 6 0 -1.771572 0.097331 0.510014 4 6 0 -1.386871 0.609083 -0.603696 5 6 0 -0.713214 -0.698293 -0.236831 6 6 0 0.713365 -0.697695 0.237763 7 1 0 2.370271 0.152855 -1.382025 8 1 0 1.443052 1.392462 1.314133 9 1 0 -2.369313 0.154571 1.382520 10 1 0 -1.446397 1.387890 -1.318502 11 1 0 -1.017950 -1.596472 -0.746436 12 1 0 1.018180 -1.594471 0.749777 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2401237 2.8695838 2.7882163 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 198.6081762463 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.177303262 A.U. after 10 cycles Convg = 0.4116D-08 -V/T = 2.0016 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 0.000030208 0.000049097 0.000043075 2 6 -0.000094191 0.000031337 -0.000010207 3 6 0.000051585 -0.000139240 -0.000017626 4 6 0.000093975 -0.000077593 0.000078461 5 6 -0.000083033 0.000113702 -0.000128963 6 6 0.000026182 -0.000009437 0.000060296 7 1 -0.000022436 -0.000042659 -0.000030960 8 1 0.000038371 -0.000003901 0.000009709 9 1 -0.000006327 0.000009798 0.000028626 10 1 -0.000108345 0.000061883 -0.000036650 11 1 0.000079612 0.000049602 -0.000030185 12 1 -0.000005601 -0.000042588 0.000034424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139240 RMS 0.000061201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000122869 RMS 0.000049377 Search for a local minimum. Step number 26 out of a maximum of 49 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 16 18 17 20 19 21 22 23 24 25 26 DE= -6.18D-07 DEPred=-1.48D-06 R= 4.19D-01 Trust test= 4.19D-01 RLast= 1.67D-02 DXMaxT set to 1.41D-01 ITU= 0 1 0 1 1 -1 -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 ITU= 0 0 1 0 1 0 Eigenvalues --- 0.00245 0.00973 0.01378 0.02778 0.04305 Eigenvalues --- 0.07033 0.08161 0.11684 0.12019 0.12910 Eigenvalues --- 0.13619 0.14813 0.15546 0.15708 0.16411 Eigenvalues --- 0.23816 0.26018 0.27773 0.28996 0.32249 Eigenvalues --- 0.36762 0.37091 0.37210 0.37247 0.37277 Eigenvalues --- 0.37482 0.53602 0.72568 1.00176 1.13189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.88575351D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.37510 0.32575 0.13671 0.12192 0.04053 Iteration 1 RMS(Cart)= 0.00152060 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.42762 0.00001 0.00005 -0.00022 -0.00017 2.42745 R2 2.87239 0.00005 0.00003 -0.00008 -0.00005 2.87234 R3 2.00148 0.00002 0.00002 0.00008 0.00010 2.00158 R4 2.00089 -0.00001 0.00000 -0.00004 -0.00004 2.00085 R5 2.42757 0.00000 0.00011 -0.00031 -0.00020 2.42737 R6 2.00154 -0.00001 0.00000 -0.00003 -0.00002 2.00151 R7 2.86444 -0.00007 -0.00004 -0.00008 -0.00012 2.86432 R8 2.00082 0.00002 0.00001 0.00010 0.00011 2.00093 R9 2.84111 -0.00003 0.00009 -0.00035 -0.00026 2.84085 R10 2.03467 -0.00001 -0.00003 0.00001 -0.00002 2.03465 R11 2.03466 0.00000 -0.00002 0.00001 -0.00001 2.03465 A1 1.13079 0.00007 0.00004 0.00019 0.00024 1.13103 A2 2.60864 -0.00002 -0.00026 0.00037 0.00012 2.60875 A3 2.54318 -0.00006 0.00023 -0.00050 -0.00026 2.54292 A4 1.13698 -0.00011 -0.00009 0.00004 -0.00005 1.13693 A5 2.60899 0.00007 -0.00007 0.00018 0.00011 2.60911 A6 2.53713 0.00004 0.00009 -0.00024 -0.00015 2.53698 A7 2.09181 -0.00005 0.00000 -0.00011 -0.00011 2.09170 A8 2.07049 0.00000 -0.00009 0.00000 -0.00009 2.07040 A9 2.00236 0.00004 -0.00027 0.00061 0.00034 2.00270 A10 2.10150 0.00005 0.00011 -0.00021 -0.00010 2.10140 A11 2.06186 -0.00004 -0.00020 0.00001 -0.00019 2.06167 A12 2.00249 -0.00002 -0.00016 0.00037 0.00021 2.00269 A13 3.54253 -0.00007 -0.00066 0.00020 -0.00046 3.54207 A14 3.62123 0.00005 -0.00003 -0.00001 -0.00004 3.62119 A15 3.49491 0.00000 0.00034 -0.00057 -0.00023 3.49467 A16 2.90203 -0.00002 0.00015 -0.00089 -0.00074 2.90130 D1 1.83491 0.00000 0.00022 -0.00006 0.00016 1.83507 D2 -1.83436 -0.00002 -0.00035 0.00040 0.00004 -1.83432 D3 -1.27287 -0.00002 -0.00095 -0.00184 -0.00279 -1.27566 D4 1.34104 -0.00004 -0.00153 -0.00138 -0.00291 1.33813 D5 -1.85394 -0.00012 -0.00114 0.00001 -0.00113 -1.85507 D6 1.81772 -0.00011 -0.00033 -0.00118 -0.00151 1.81621 D7 1.27562 -0.00008 -0.00530 -0.00142 -0.00672 1.26890 D8 -1.33590 -0.00007 -0.00449 -0.00261 -0.00710 -1.34300 D9 -0.81737 0.00000 0.00424 -0.00460 -0.00036 -0.81773 D10 2.83503 0.00003 0.00482 -0.00495 -0.00013 2.83489 D11 1.81377 -0.00002 0.00351 -0.00362 -0.00011 1.81366 D12 -0.81702 0.00000 0.00408 -0.00396 0.00012 -0.81690 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004859 0.001800 NO RMS Displacement 0.001521 0.001200 NO Predicted change in Energy=-8.006298D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965723 -0.383570 0.003810 2 6 0 -2.603043 0.648850 -0.668979 3 6 0 0.502868 0.868159 0.076954 4 6 0 -0.188425 0.723092 1.149814 5 6 0 -0.345476 -0.391770 0.134992 6 6 0 -1.609176 -0.495780 -0.672596 7 1 0 -3.674195 -0.862678 0.628633 8 1 0 -2.799700 1.632825 -1.006892 9 1 0 1.174879 1.444348 -0.504613 10 1 0 -0.492062 1.089081 2.095863 11 1 0 0.150974 -1.329502 0.317912 12 1 0 -1.531074 -1.107840 -1.554948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284552 0.000000 3 C 3.688265 3.201749 0.000000 4 C 3.201782 3.023888 1.284508 0.000000 5 C 2.623541 2.612637 1.520026 1.515733 0.000000 6 C 1.519979 1.515903 2.623525 2.612539 1.503315 7 H 1.059189 2.261832 4.554998 3.864827 3.397912 8 H 2.261621 1.058804 3.558987 3.506815 3.380252 9 H 4.554597 3.864263 1.059156 2.261843 2.468178 10 H 3.558705 3.506337 2.261567 1.058845 2.461589 11 H 3.272193 3.531634 2.238661 2.240623 1.076691 12 H 2.238864 2.240540 3.271788 3.531396 2.185017 6 7 8 9 10 6 C 0.000000 7 H 2.468221 0.000000 8 H 2.461719 3.109215 0.000000 9 H 3.397540 5.488181 4.010622 0.000000 10 H 3.379955 4.010997 3.904861 3.109241 0.000000 11 H 2.185023 3.866056 4.385996 3.069067 3.069878 12 H 1.076691 3.069381 3.069369 3.865106 4.385708 11 12 11 H 0.000000 12 H 2.527058 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 1.772400 0.096196 -0.509366 2 6 0 1.386495 0.610235 0.602800 3 6 0 -1.772396 0.096557 0.509318 4 6 0 -1.386517 0.609863 -0.603145 5 6 0 -0.713226 -0.697917 -0.237307 6 6 0 0.713142 -0.697857 0.237486 7 1 0 2.371420 0.152074 -1.381109 8 1 0 1.443189 1.391649 1.315011 9 1 0 -2.370801 0.153038 1.381403 10 1 0 -1.442775 1.391308 -1.315416 11 1 0 -1.018368 -1.595587 -0.747541 12 1 0 1.017943 -1.594948 0.748942 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2430574 2.8694750 2.7876557 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 198.6108605537 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.177303808 A.U. after 9 cycles Convg = 0.6498D-08 -V/T = 2.0016 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 -0.000110348 -0.000124430 0.000032339 2 6 0.000093297 0.000074911 -0.000034128 3 6 0.000113680 0.000018071 -0.000147732 4 6 -0.000149341 0.000030190 0.000177649 5 6 0.000059613 -0.000010254 -0.000052633 6 6 -0.000030236 0.000056507 -0.000018150 7 1 0.000032725 0.000015785 0.000010126 8 1 -0.000004657 -0.000001402 -0.000001854 9 1 -0.000010147 0.000012689 0.000003822 10 1 0.000032620 -0.000031224 -0.000011307 11 1 -0.000033131 -0.000012496 0.000020871 12 1 0.000005926 -0.000028347 0.000020997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177649 RMS 0.000064928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000178302 RMS 0.000040601 Search for a local minimum. Step number 27 out of a maximum of 49 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 16 18 17 20 19 21 22 23 24 25 26 27 DE= -5.46D-07 DEPred=-8.01D-07 R= 6.82D-01 Trust test= 6.82D-01 RLast= 1.08D-02 DXMaxT set to 1.41D-01 ITU= 0 0 1 0 1 1 -1 -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 ITU= -1 0 0 1 0 1 0 Eigenvalues --- 0.00371 0.01321 0.01389 0.02673 0.04315 Eigenvalues --- 0.07036 0.08104 0.11068 0.12090 0.12862 Eigenvalues --- 0.13519 0.14645 0.15557 0.15711 0.16382 Eigenvalues --- 0.23418 0.25826 0.27803 0.28866 0.32074 Eigenvalues --- 0.36758 0.37083 0.37185 0.37260 0.37283 Eigenvalues --- 0.37873 0.53155 0.74983 1.04767 1.11914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.11458940D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53234 0.19015 0.13436 0.07820 0.06494 Iteration 1 RMS(Cart)= 0.00176814 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.42745 0.00010 0.00009 0.00015 0.00024 2.42769 R2 2.87234 -0.00001 0.00002 0.00010 0.00012 2.87246 R3 2.00158 -0.00002 -0.00003 -0.00003 -0.00006 2.00151 R4 2.00085 0.00000 0.00002 -0.00005 -0.00003 2.00082 R5 2.42737 0.00018 0.00013 0.00022 0.00034 2.42771 R6 2.00151 0.00000 0.00001 -0.00003 -0.00002 2.00149 R7 2.86432 0.00004 0.00004 0.00005 0.00009 2.86441 R8 2.00093 -0.00003 -0.00005 -0.00003 -0.00008 2.00085 R9 2.84085 0.00001 0.00016 -0.00012 0.00005 2.84090 R10 2.03465 0.00000 0.00000 0.00001 0.00001 2.03466 R11 2.03465 0.00000 -0.00001 0.00001 0.00000 2.03465 A1 1.13103 -0.00007 -0.00014 0.00000 -0.00014 1.13089 A2 2.60875 0.00004 -0.00013 0.00015 0.00002 2.60878 A3 2.54292 0.00003 0.00023 -0.00015 0.00008 2.54300 A4 1.13693 0.00004 -0.00001 -0.00011 -0.00012 1.13681 A5 2.60911 -0.00002 -0.00006 0.00012 0.00005 2.60916 A6 2.53698 -0.00002 0.00009 0.00001 0.00010 2.53708 A7 2.09170 0.00000 0.00005 -0.00023 -0.00018 2.09151 A8 2.07040 -0.00001 -0.00001 -0.00020 -0.00021 2.07019 A9 2.00270 -0.00001 -0.00024 0.00008 -0.00016 2.00254 A10 2.10140 0.00001 0.00011 -0.00011 -0.00001 2.10139 A11 2.06167 0.00000 0.00001 -0.00018 -0.00017 2.06149 A12 2.00269 -0.00001 -0.00016 -0.00012 -0.00028 2.00242 A13 3.54207 0.00001 -0.00015 -0.00023 -0.00039 3.54168 A14 3.62119 0.00001 -0.00006 0.00062 0.00056 3.62175 A15 3.49467 0.00000 0.00019 0.00064 0.00083 3.49550 A16 2.90130 -0.00003 0.00029 -0.00040 -0.00012 2.90118 D1 1.83507 -0.00003 0.00007 0.00003 0.00010 1.83517 D2 -1.83432 -0.00004 -0.00008 -0.00085 -0.00093 -1.83525 D3 -1.27566 0.00002 0.00142 -0.00009 0.00133 -1.27433 D4 1.33813 0.00001 0.00128 -0.00097 0.00031 1.33844 D5 -1.85507 -0.00001 -0.00016 -0.00042 -0.00058 -1.85565 D6 1.81621 0.00003 0.00032 0.00030 0.00061 1.81683 D7 1.26890 0.00000 0.00096 0.00002 0.00098 1.26988 D8 -1.34300 0.00004 0.00143 0.00074 0.00217 -1.34083 D9 -0.81773 0.00002 0.00209 0.00034 0.00243 -0.81530 D10 2.83489 0.00003 0.00219 0.00121 0.00340 2.83830 D11 1.81366 -0.00001 0.00170 -0.00043 0.00127 1.81493 D12 -0.81690 0.00000 0.00179 0.00045 0.00224 -0.81466 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004186 0.001800 NO RMS Displacement 0.001768 0.001200 NO Predicted change in Energy=-2.121513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965545 -0.382775 0.004057 2 6 0 -2.602651 0.648825 -0.670113 3 6 0 0.502307 0.868781 0.077104 4 6 0 -0.188889 0.722358 1.150060 5 6 0 -0.345178 -0.391726 0.134192 6 6 0 -1.609252 -0.496121 -0.672810 7 1 0 -3.673608 -0.860616 0.630256 8 1 0 -2.799089 1.632618 -1.008639 9 1 0 1.173846 1.446294 -0.503671 10 1 0 -0.491982 1.086866 2.096809 11 1 0 0.151566 -1.329384 0.316719 12 1 0 -1.531677 -1.109904 -1.554014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284677 0.000000 3 C 3.687509 3.201169 0.000000 4 C 3.200697 3.024018 1.284688 0.000000 5 C 2.623611 2.612631 1.519990 1.515783 0.000000 6 C 1.520042 1.515833 2.623740 2.612466 1.503341 7 H 1.059155 2.261928 4.553576 3.862547 3.397702 8 H 2.261652 1.058790 3.558300 3.507378 3.380194 9 H 4.553881 3.863365 1.059144 2.261847 2.468324 10 H 3.557804 3.507516 2.261721 1.058805 2.461637 11 H 3.272645 3.531694 2.238831 2.240538 1.076695 12 H 2.238812 2.240846 3.273046 3.531611 2.184856 6 7 8 9 10 6 C 0.000000 7 H 2.468279 0.000000 8 H 2.461711 3.109176 0.000000 9 H 3.398119 5.486841 4.009229 0.000000 10 H 3.380079 4.008267 3.906968 3.109127 0.000000 11 H 2.184943 3.866524 4.385932 3.069607 3.069388 12 H 1.076692 3.069372 3.070047 3.867456 4.385804 11 12 11 H 0.000000 12 H 2.526088 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 1.771798 0.097218 -0.509755 2 6 0 1.386504 0.609462 0.603595 3 6 0 -1.771997 0.097084 0.509675 4 6 0 -1.386217 0.609705 -0.603347 5 6 0 -0.713395 -0.698186 -0.236834 6 6 0 0.713362 -0.698263 0.236872 7 1 0 2.369565 0.154981 -1.382193 8 1 0 1.443346 1.390111 1.316612 9 1 0 -2.370266 0.154782 1.381759 10 1 0 -1.443040 1.390268 -1.316480 11 1 0 -1.018814 -1.595835 -0.746950 12 1 0 1.018878 -1.596430 0.746010 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2389665 2.8699616 2.7884549 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 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 198.6105744488 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=3277506. SCF Done: E(RHF) = -229.177303914 A.U. after 9 cycles Convg = 0.9069D-08 -V/T = 2.0016 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 0.000018137 0.000057596 -0.000029427 2 6 0.000007883 -0.000076977 0.000042556 3 6 -0.000048663 0.000033469 0.000089442 4 6 0.000064935 -0.000002399 -0.000053828 5 6 -0.000012910 -0.000008654 0.000053755 6 6 -0.000022098 -0.000028952 -0.000004935 7 1 0.000003475 -0.000005671 0.000004517 8 1 0.000000971 0.000006845 -0.000025203 9 1 0.000006138 -0.000011609 -0.000030312 10 1 -0.000008139 0.000004013 -0.000003544 11 1 -0.000000670 -0.000002695 -0.000019748 12 1 -0.000009060 0.000035034 -0.000023274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089442 RMS 0.000033159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073108 RMS 0.000028216 Search for a local minimum. Step number 28 out of a maximum of 49 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 16 18 17 20 19 21 22 23 24 25 26 27 28 DE= -1.05D-07 DEPred=-2.12D-07 R= 4.96D-01 Trust test= 4.96D-01 RLast= 5.91D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 1 0 1 1 -1 -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 ITU= 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00357 0.01355 0.01415 0.04042 0.04302 Eigenvalues --- 0.07245 0.08206 0.11746 0.12390 0.13191 Eigenvalues --- 0.13773 0.14567 0.15564 0.16022 0.16395 Eigenvalues --- 0.23660 0.25802 0.28409 0.29071 0.32036 Eigenvalues --- 0.36838 0.37112 0.37203 0.37261 0.37281 Eigenvalues --- 0.37880 0.53620 0.76112 1.04499 1.16577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.15577469D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.50294 0.29619 0.09706 0.07235 0.03146 Iteration 1 RMS(Cart)= 0.00030709 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.42769 -0.00006 -0.00006 -0.00002 -0.00008 2.42761 R2 2.87246 -0.00003 -0.00005 0.00001 -0.00004 2.87243 R3 2.00151 0.00000 0.00000 0.00001 0.00001 2.00152 R4 2.00082 0.00001 0.00002 0.00001 0.00003 2.00086 R5 2.42771 -0.00007 -0.00009 -0.00001 -0.00010 2.42761 R6 2.00149 0.00001 0.00001 0.00001 0.00003 2.00152 R7 2.86441 0.00002 -0.00001 -0.00001 -0.00002 2.86439 R8 2.00085 0.00000 0.00000 0.00000 0.00001 2.00086 R9 2.84090 0.00002 0.00005 0.00000 0.00006 2.84096 R10 2.03466 0.00000 0.00000 -0.00001 -0.00001 2.03465 R11 2.03465 0.00000 0.00000 0.00000 0.00000 2.03465 A1 1.13089 -0.00007 -0.00002 0.00000 -0.00002 1.13087 A2 2.60878 0.00004 -0.00004 0.00008 0.00005 2.60882 A3 2.54300 0.00003 0.00007 -0.00009 -0.00002 2.54298 A4 1.13681 0.00000 0.00007 -0.00003 0.00005 1.13686 A5 2.60916 0.00000 -0.00007 0.00003 -0.00003 2.60913 A6 2.53708 0.00000 -0.00001 -0.00001 -0.00002 2.53706 A7 2.09151 0.00002 0.00013 0.00000 0.00013 2.09164 A8 2.07019 0.00001 0.00014 0.00000 0.00014 2.07033 A9 2.00254 -0.00002 -0.00002 -0.00003 -0.00005 2.00250 A10 2.10139 -0.00002 0.00003 0.00002 0.00006 2.10145 A11 2.06149 0.00001 0.00011 0.00000 0.00011 2.06160 A12 2.00242 0.00002 0.00003 0.00005 0.00008 2.00250 A13 3.54168 0.00000 0.00027 -0.00016 0.00011 3.54179 A14 3.62175 -0.00006 -0.00034 -0.00002 -0.00036 3.62139 A15 3.49550 -0.00004 -0.00049 0.00018 -0.00031 3.49519 A16 2.90118 0.00002 0.00003 0.00009 0.00012 2.90130 D1 1.83517 0.00001 -0.00006 -0.00001 -0.00007 1.83510 D2 -1.83525 0.00004 0.00032 0.00013 0.00045 -1.83480 D3 -1.27433 -0.00001 -0.00023 0.00007 -0.00016 -1.27448 D4 1.33844 0.00001 0.00015 0.00022 0.00037 1.33881 D5 -1.85565 0.00003 0.00035 -0.00001 0.00034 -1.85530 D6 1.81683 0.00001 -0.00016 0.00005 -0.00010 1.81672 D7 1.26988 0.00000 -0.00001 -0.00010 -0.00011 1.26977 D8 -1.34083 -0.00001 -0.00052 -0.00004 -0.00056 -1.34139 D9 -0.81530 0.00000 -0.00062 0.00069 0.00007 -0.81523 D10 2.83830 -0.00002 -0.00101 0.00056 -0.00045 2.83785 D11 1.81493 0.00002 -0.00009 0.00064 0.00055 1.81548 D12 -0.81466 0.00000 -0.00048 0.00051 0.00003 -0.81463 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000895 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-6.129520D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2847 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.52 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0592 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0588 -DE/DX = 0.0 ! ! R5 R(3,4) 1.2847 -DE/DX = -0.0001 ! ! R6 R(3,9) 1.0591 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5158 -DE/DX = 0.0 ! ! R8 R(4,10) 1.0588 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5033 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0767 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0767 -DE/DX = 0.0 ! ! A1 A(2,1,6) 64.7955 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 149.4719 -DE/DX = 0.0 ! ! A3 A(6,1,7) 145.703 -DE/DX = 0.0 ! ! A4 A(3,4,5) 65.1344 -DE/DX = 0.0 ! ! A5 A(3,4,10) 149.494 -DE/DX = 0.0 ! ! A6 A(5,4,10) 145.3641 -DE/DX = 0.0 ! ! A7 A(4,5,6) 119.8348 -DE/DX = 0.0 ! ! A8 A(4,5,11) 118.6131 -DE/DX = 0.0 ! ! A9 A(6,5,11) 114.7374 -DE/DX = 0.0 ! ! A10 A(1,6,5) 120.4009 -DE/DX = 0.0 ! ! A11 A(1,6,12) 118.1149 -DE/DX = 0.0 ! ! A12 A(5,6,12) 114.7301 -DE/DX = 0.0 ! ! A13 L(1,2,8,3,-1) 202.9233 -DE/DX = 0.0 ! ! A14 L(4,3,9,12,-1) 207.5109 -DE/DX = -0.0001 ! ! A15 L(1,2,8,3,-2) 200.2776 -DE/DX = 0.0 ! ! A16 L(4,3,9,12,-2) 166.2253 -DE/DX = 0.0 ! ! D1 D(2,1,6,5) 105.1477 -DE/DX = 0.0 ! ! D2 D(2,1,6,12) -105.1521 -DE/DX = 0.0 ! ! D3 D(7,1,6,5) -73.0135 -DE/DX = 0.0 ! ! D4 D(7,1,6,12) 76.6867 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) -106.3207 -DE/DX = 0.0 ! ! D6 D(3,4,5,11) 104.0965 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) 72.7587 -DE/DX = 0.0 ! ! D8 D(10,4,5,11) -76.8241 -DE/DX = 0.0 ! ! D9 D(4,5,6,1) -46.7132 -DE/DX = 0.0 ! ! D10 D(4,5,6,12) 162.6224 -DE/DX = 0.0 ! ! D11 D(11,5,6,1) 103.9877 -DE/DX = 0.0 ! ! D12 D(11,5,6,12) -46.6766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965545 -0.382775 0.004057 2 6 0 -2.602651 0.648825 -0.670113 3 6 0 0.502307 0.868781 0.077104 4 6 0 -0.188889 0.722358 1.150060 5 6 0 -0.345178 -0.391726 0.134192 6 6 0 -1.609252 -0.496121 -0.672810 7 1 0 -3.673608 -0.860616 0.630256 8 1 0 -2.799089 1.632618 -1.008639 9 1 0 1.173846 1.446294 -0.503671 10 1 0 -0.491982 1.086866 2.096809 11 1 0 0.151566 -1.329384 0.316719 12 1 0 -1.531677 -1.109904 -1.554014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284677 0.000000 3 C 3.687509 3.201169 0.000000 4 C 3.200697 3.024018 1.284688 0.000000 5 C 2.623611 2.612631 1.519990 1.515783 0.000000 6 C 1.520042 1.515833 2.623740 2.612466 1.503341 7 H 1.059155 2.261928 4.553576 3.862547 3.397702 8 H 2.261652 1.058790 3.558300 3.507378 3.380194 9 H 4.553881 3.863365 1.059144 2.261847 2.468324 10 H 3.557804 3.507516 2.261721 1.058805 2.461637 11 H 3.272645 3.531694 2.238831 2.240538 1.076695 12 H 2.238812 2.240846 3.273046 3.531611 2.184856 6 7 8 9 10 6 C 0.000000 7 H 2.468279 0.000000 8 H 2.461711 3.109176 0.000000 9 H 3.398119 5.486841 4.009229 0.000000 10 H 3.380079 4.008267 3.906968 3.109127 0.000000 11 H 2.184943 3.866524 4.385932 3.069607 3.069388 12 H 1.076692 3.069372 3.070047 3.867456 4.385804 11 12 11 H 0.000000 12 H 2.526088 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 1.771798 0.097218 -0.509755 2 6 0 1.386504 0.609462 0.603595 3 6 0 -1.771997 0.097084 0.509675 4 6 0 -1.386217 0.609705 -0.603347 5 6 0 -0.713395 -0.698186 -0.236834 6 6 0 0.713362 -0.698263 0.236872 7 1 0 2.369565 0.154981 -1.382193 8 1 0 1.443346 1.390111 1.316612 9 1 0 -2.370266 0.154782 1.381759 10 1 0 -1.443040 1.390268 -1.316480 11 1 0 -1.018814 -1.595835 -0.746950 12 1 0 1.018878 -1.596430 0.746010 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2389665 2.8699616 2.7884549 ********************************************************************** 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 -- -11.18516 -11.18498 -11.18424 -11.18393 -11.18254 Alpha occ. eigenvalues -- -11.18198 -1.19045 -1.14614 -0.88743 -0.76643 Alpha occ. eigenvalues -- -0.75767 -0.75581 -0.69186 -0.65831 -0.62196 Alpha occ. eigenvalues -- -0.50628 -0.49642 -0.43661 -0.37511 -0.37133 Alpha occ. eigenvalues -- -0.34343 Alpha virt. eigenvalues -- 0.18604 0.18802 0.28578 0.31035 0.32144 Alpha virt. eigenvalues -- 0.32160 0.33799 0.35691 0.36341 0.37842 Alpha virt. eigenvalues -- 0.44027 0.49550 0.52151 0.58078 0.59992 Alpha virt. eigenvalues -- 0.90509 0.93381 0.94349 0.95704 0.99578 Alpha virt. eigenvalues -- 1.00165 1.02211 1.05327 1.06255 1.10983 Alpha virt. eigenvalues -- 1.12244 1.16128 1.16902 1.19280 1.20346 Alpha virt. eigenvalues -- 1.25494 1.26007 1.35980 1.37196 1.38537 Alpha virt. eigenvalues -- 1.38697 1.50035 1.52402 1.53333 1.74628 Alpha virt. eigenvalues -- 1.89926 1.99873 2.14831 2.19767 2.43545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.645320 0.181295 0.009966 -0.000016 -0.075950 0.125765 2 C 0.181295 5.627347 -0.000007 0.011449 -0.076359 0.140731 3 C 0.009966 -0.000007 5.645319 0.181265 0.125701 -0.075904 4 C -0.000016 0.011449 0.181265 5.627546 0.140695 -0.076409 5 C -0.075950 -0.076359 0.125701 0.140695 5.569688 0.209583 6 C 0.125765 0.140731 -0.075904 -0.076409 0.209583 5.569584 7 H 0.388004 -0.014031 -0.000020 0.000025 -0.000659 -0.001402 8 H -0.013786 0.388448 0.000557 -0.000284 -0.000445 -0.002020 9 H -0.000020 0.000025 0.388014 -0.014048 -0.001393 -0.000658 10 H 0.000557 -0.000284 -0.013773 0.388448 -0.002027 -0.000446 11 H -0.001091 0.003118 -0.038523 -0.031849 0.404033 -0.055719 12 H -0.038541 -0.031793 -0.001091 0.003119 -0.055733 0.404030 7 8 9 10 11 12 1 C 0.388004 -0.013786 -0.000020 0.000557 -0.001091 -0.038541 2 C -0.014031 0.388448 0.000025 -0.000284 0.003118 -0.031793 3 C -0.000020 0.000557 0.388014 -0.013773 -0.038523 -0.001091 4 C 0.000025 -0.000284 -0.014048 0.388448 -0.031849 0.003119 5 C -0.000659 -0.000445 -0.001393 -0.002027 0.404033 -0.055733 6 C -0.001402 -0.002020 -0.000658 -0.000446 -0.055719 0.404030 7 H 0.389887 -0.000096 0.000000 -0.000006 0.000048 -0.000123 8 H -0.000096 0.389571 -0.000006 0.000016 -0.000004 -0.000251 9 H 0.000000 -0.000006 0.389901 -0.000096 -0.000123 0.000048 10 H -0.000006 0.000016 -0.000096 0.389560 -0.000251 -0.000004 11 H 0.000048 -0.000004 -0.000123 -0.000251 0.507006 0.001445 12 H -0.000123 -0.000251 0.000048 -0.000004 0.001445 0.506983 Mulliken atomic charges: 1 1 C -0.221502 2 C -0.229939 3 C -0.221505 4 C -0.229940 5 C -0.237134 6 C -0.237135 7 H 0.238374 8 H 0.238300 9 H 0.238357 10 H 0.238305 11 H 0.211909 12 H 0.211910 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016872 2 C 0.008361 3 C 0.016853 4 C 0.008365 5 C -0.025225 6 C -0.025225 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 507.3571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.7826 Z= -0.0012 Tot= 0.7826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4734 YY= -35.2491 ZZ= -33.7979 XY= 0.0004 XZ= -2.0531 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6332 YY= -0.4090 ZZ= 1.0422 XY= 0.0004 XZ= -2.0531 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0092 YYY= 1.3222 ZZZ= -0.0057 XYY= 0.0021 XXY= 3.1561 XXZ= 0.0011 XZZ= 0.0003 YZZ= 4.3249 YYZ= -0.0013 XYZ= 2.0522 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.1751 YYYY= -122.9623 ZZZZ= -105.1534 XXXY= 0.0020 XXXZ= -29.3091 YYYX= -0.0032 YYYZ= 0.0003 ZZZX= -9.2498 ZZZY= 0.0022 XXYY= -98.4480 XXZZ= -78.2357 YYZZ= -34.2426 XXYZ= 0.0017 YYXZ= 8.5515 ZZXY= 0.0038 N-N= 1.986105744488D+02 E-N=-9.301707717141D+02 KE= 2.288112031354D+02 1|1|UNPC-CHWS-276|FOpt|RHF|3-21G|C6H6|CJL10|26-Nov-2012|0||# opt hf/3- 21g geom=connectivity||Title Card Required||0,1|C,-2.9655447132,-0.382 7748725,0.0040573796|C,-2.6026514528,0.6488247098,-0.6701127534|C,0.50 2306868,0.8687810727,0.0771041284|C,-0.1888885123,0.722357898,1.150059 5234|C,-0.3451781285,-0.3917263922,0.1341918754|C,-1.6092520291,-0.496 1209261,-0.6728100843|H,-3.6736076289,-0.8606155015,0.6302561106|H,-2. 7990889758,1.6326179406,-1.0086393951|H,1.1738456162,1.4462939272,-0.5 036713606|H,-0.4919817409,1.0868662943,2.0968094351|H,0.1515662302,-1. 3293841107,0.3167190549|H,-1.5316768828,-1.1099035696,-1.5540135641||V ersion=EM64W-G09RevC.01|State=1-A|HF=-229.1773039|RMSD=9.069e-009|RMSF =3.316e-005|Dipole=-0.0984973,0.2657204,0.120349|Quadrupole=0.0008126, 0.2162656,-0.2170781,0.7341542,-1.377843,-0.5502513|PG=C01 [X(C6H6)]|| @ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:36:40 2012.