Entering Gaussian System, Link 0=g03
 Initial command:
 /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/40829/Gau-4914.inp -scrdir=/home/scan-user-1/run/40829/
 Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID=      4915.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
            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.
  
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 including trade secrets, belonging to Gaussian, Inc.
  
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 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492

 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
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 ---------------------------------------------------------------

 Cite this work as:
 Gaussian 09, Revision B.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevB.01 12-Aug-2010
                11-Mar-2011 
 ******************************************
 %nprocshared=4
 Will use up to    4 processors via shared memory.
 %mem=7000MB
 %NoSave
 %Chk=chk.chk
 %rwf=/tmp/pbs.5291445.cx1/rwf
 ----------------------------------------
 # opt b3lyp/6-31g(d,p) geom=connectivity
 ----------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=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;
 -------------------------
 diborabenzene 6-31G (d,p)
 -------------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C                     0.        0.        0. 
 C                     0.        0.        1.39543 
 C                     1.20803   0.        2.09271 
 C                     2.41624   0.00028   1.39512 
 H                    -0.95242   0.00026  -0.54972 
 H                    -0.95253   0.00051   1.94495 
 H                     1.20836   0.        3.19247 
 H                     3.36846   0.00047   1.94503 
 B                     2.41621  -0.00024   0.00029 
 B                     1.20793  -0.00072  -0.69723 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3954         estimate D2E/DX2                !
 ! R2    R(1,5)                  1.0997         estimate D2E/DX2                !
 ! R3    R(1,10)                 1.3947         estimate D2E/DX2                !
 ! R4    R(2,3)                  1.3948         estimate D2E/DX2                !
 ! R5    R(2,6)                  1.0997         estimate D2E/DX2                !
 ! R6    R(3,4)                  1.3951         estimate D2E/DX2                !
 ! R7    R(3,7)                  1.0998         estimate D2E/DX2                !
 ! R8    R(4,8)                  1.0996         estimate D2E/DX2                !
 ! R9    R(4,9)                  1.3948         estimate D2E/DX2                !
 ! R10   R(9,10)                 1.3952         estimate D2E/DX2                !
 ! A1    A(2,1,5)              119.993          estimate D2E/DX2                !
 ! A2    A(2,1,10)             119.9942         estimate D2E/DX2                !
 ! A3    A(5,1,10)             120.0128         estimate D2E/DX2                !
 ! A4    A(1,2,3)              119.994          estimate D2E/DX2                !
 ! A5    A(1,2,6)              119.9811         estimate D2E/DX2                !
 ! A6    A(3,2,6)              120.0249         estimate D2E/DX2                !
 ! A7    A(2,3,4)              120.0047         estimate D2E/DX2                !
 ! A8    A(2,3,7)              120.0113         estimate D2E/DX2                !
 ! A9    A(4,3,7)              119.984          estimate D2E/DX2                !
 ! A10   A(3,4,8)              119.992          estimate D2E/DX2                !
 ! A11   A(3,4,9)              120.0            estimate D2E/DX2                !
 ! A12   A(8,4,9)              120.008          estimate D2E/DX2                !
 ! A13   A(4,9,10)             119.9985         estimate D2E/DX2                !
 ! A14   A(1,10,9)             120.0086         estimate D2E/DX2                !
 ! D1    D(5,1,2,3)           -179.9846         estimate D2E/DX2                !
 ! D2    D(5,1,2,6)             -0.0151         estimate D2E/DX2                !
 ! D3    D(10,1,2,3)             0.0341         estimate D2E/DX2                !
 ! D4    D(10,1,2,6)          -179.9964         estimate D2E/DX2                !
 ! D5    D(2,1,10,9)            -0.0568         estimate D2E/DX2                !
 ! D6    D(5,1,10,9)           179.9619         estimate D2E/DX2                !
 ! D7    D(1,2,3,4)              0.0131         estimate D2E/DX2                !
 ! D8    D(1,2,3,7)            180.0            estimate D2E/DX2                !
 ! D9    D(6,2,3,4)           -179.9563         estimate D2E/DX2                !
 ! D10   D(6,2,3,7)              0.0306         estimate D2E/DX2                !
 ! D11   D(2,3,4,8)            179.9881         estimate D2E/DX2                !
 ! D12   D(2,3,4,9)             -0.0376         estimate D2E/DX2                !
 ! D13   D(7,3,4,8)              0.0012         estimate D2E/DX2                !
 ! D14   D(7,3,4,9)            179.9755         estimate D2E/DX2                !
 ! D15   D(3,4,9,10)             0.0149         estimate D2E/DX2                !
 ! D16   D(8,4,9,10)           179.9892         estimate D2E/DX2                !
 ! D17   D(4,9,10,1)             0.0323         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     51 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          6           0        0.000000    0.000000    1.395427
      3          6           0        1.208027    0.000000    2.092713
      4          6           0        2.416236    0.000276    1.395116
      5          1           0       -0.952418    0.000256   -0.549724
      6          1           0       -0.952532    0.000508    1.944954
      7          1           0        1.208360    0.000000    3.192474
      8          1           0        3.368457    0.000474    1.945030
      9          5           0        2.416205   -0.000240    0.000287
     10          5           0        1.207927   -0.000719   -0.697233
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.395427   0.000000
     3  C    2.416356   1.394825   0.000000
     4  C    2.790080   2.416236   1.395138   0.000000
     5  H    1.099680   2.165806   3.413209   3.889760   0.000000
     6  H    2.165678   1.099680   2.165606   3.413344   2.494678
     7  H    3.413506   2.165528   1.099761   2.165516   4.321228
     8  H    3.889684   3.412999   2.165471   1.099604   4.989364
     9  B    2.416205   2.790065   2.416183   1.394829   3.413229
    10  B    1.394712   2.416260   2.789946   2.416183   2.165375
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.495147   0.000000
     8  H    4.320988   2.494420   0.000000
     9  B    3.889745   3.413055   2.165365   0.000000
    10  B    3.413024   3.889707   3.413128   1.395160   0.000000
 Stoichiometry    C4H4B2
 Framework group  C1[X(C4H4B2)]
 Deg. of freedom    24
 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        1.395098   -0.177313    0.000191
      2          6           0        0.697228    1.031072   -0.000080
      3          6           0       -0.697597    1.030746   -0.000190
      4          6           0       -1.394982   -0.177585    0.000249
      5          1           0        2.494778   -0.177038    0.000534
      6          1           0        1.247259    1.983313    0.000300
      7          1           0       -1.247888    1.982929   -0.000404
      8          1           0       -2.494586   -0.177598    0.000360
      9          5           0       -0.697385   -1.385437    0.000004
     10          5           0        0.697775   -1.385188   -0.000366
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.6533302      5.9612982      3.1441661
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   110 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   110 basis functions,   196 primitive gaussians,   110 cartesian basis functions
    19 alpha electrons       19 beta electrons
       nuclear repulsion energy       167.0605157926 Hartrees.
 NAtoms=   10 NActive=   10 NUniq=   10 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   110 RedAO= T  NBF=   110
 NBsUse=   110 1.00D-06 NBFU=   110
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 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=19707017.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -204.342252481     A.U. after   13 cycles
             Convg  =    0.8905D-08             -V/T =  2.0067

 **********************************************************************

            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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -10.17803 -10.17748 -10.16197 -10.16195  -6.75148
 Alpha  occ. eigenvalues --   -6.74889  -0.80553  -0.70685  -0.63570  -0.52518
 Alpha  occ. eigenvalues --   -0.52147  -0.45413  -0.39726  -0.39423  -0.35393
 Alpha  occ. eigenvalues --   -0.33476  -0.32656  -0.22724  -0.20248
 Alpha virt. eigenvalues --   -0.11755  -0.04586   0.02569   0.04192   0.11120
 Alpha virt. eigenvalues --    0.14871   0.17448   0.19244   0.20292   0.25378
 Alpha virt. eigenvalues --    0.29943   0.31727   0.34019   0.38591   0.40002
 Alpha virt. eigenvalues --    0.41402   0.42071   0.43368   0.50996   0.51001
 Alpha virt. eigenvalues --    0.58009   0.60692   0.61423   0.62842   0.65512
 Alpha virt. eigenvalues --    0.67590   0.69180   0.71691   0.74180   0.74897
 Alpha virt. eigenvalues --    0.82950   0.83109   0.85444   0.87947   0.90227
 Alpha virt. eigenvalues --    0.92759   1.00297   1.09037   1.09658   1.10971
 Alpha virt. eigenvalues --    1.13347   1.18238   1.28760   1.29503   1.33692
 Alpha virt. eigenvalues --    1.37757   1.39875   1.41869   1.43433   1.56242
 Alpha virt. eigenvalues --    1.63478   1.66169   1.74643   1.83543   1.86088
 Alpha virt. eigenvalues --    1.92306   1.94019   1.97966   1.99951   2.02621
 Alpha virt. eigenvalues --    2.06194   2.14551   2.24846   2.27187   2.29906
 Alpha virt. eigenvalues --    2.30122   2.38234   2.38579   2.43971   2.45126
 Alpha virt. eigenvalues --    2.45310   2.51468   2.54905   2.56088   2.61437
 Alpha virt. eigenvalues --    2.69456   2.71143   2.83358   2.93718   3.06500
 Alpha virt. eigenvalues --    3.21994   3.23188   3.29182   3.42080   3.54128
 Alpha virt. eigenvalues --    3.62611   3.79990   4.19072   4.34040   4.46366
 Alpha virt. eigenvalues --    4.75472
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  C    4.744715   0.565257  -0.041570  -0.025277   0.339452  -0.047019
     2  C    0.565257   4.828890   0.527800  -0.041578  -0.020736   0.364808
     3  C   -0.041570   0.527800   4.828688   0.565394   0.007531  -0.045611
     4  C   -0.025277  -0.041578   0.565394   4.744653   0.000386   0.004791
     5  H    0.339452  -0.020736   0.007531   0.000386   0.644724  -0.011046
     6  H   -0.047019   0.364808  -0.045611   0.004791  -0.011046   0.649647
     7  H    0.004790  -0.045622   0.364800  -0.047026  -0.000186  -0.004694
     8  H    0.000386   0.007535  -0.020739   0.339455  -0.000008  -0.000186
     9  B   -0.010328  -0.061774  -0.010206   0.603777   0.005072   0.002240
    10  B    0.603859  -0.010200  -0.061765  -0.010331  -0.060596   0.007013
              7          8          9         10
     1  C    0.004790   0.000386  -0.010328   0.603859
     2  C   -0.045622   0.007535  -0.061774  -0.010200
     3  C    0.364800  -0.020739  -0.010206  -0.061765
     4  C   -0.047026   0.339455   0.603777  -0.010331
     5  H   -0.000186  -0.000008   0.005072  -0.060596
     6  H   -0.004694  -0.000186   0.002240   0.007013
     7  H    0.649700  -0.011057   0.007016   0.002241
     8  H   -0.011057   0.644746  -0.060607   0.005071
     9  B    0.007016  -0.060607   3.876148   0.575532
    10  B    0.002241   0.005071   0.575532   3.876006
 Mulliken atomic charges:
              1
     1  C   -0.134264
     2  C   -0.114380
     3  C   -0.114322
     4  C   -0.134244
     5  H    0.095408
     6  H    0.080058
     7  H    0.080039
     8  H    0.095404
     9  B    0.073131
    10  B    0.073170
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  C   -0.038856
     2  C   -0.034322
     3  C   -0.034283
     4  C   -0.038841
     9  B    0.073131
    10  B    0.073170
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=            391.6416
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0001    Y=             -1.4296    Z=              0.0006  Tot=              1.4296
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -28.7157   YY=            -27.9781   ZZ=            -38.4296
   XY=              0.0008   XZ=              0.0009   YZ=             -0.0006
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.9921   YY=              3.7297   ZZ=             -6.7218
   XY=              0.0008   XZ=              0.0009   YZ=             -0.0006
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0012  YYY=              1.0731  ZZZ=              0.0026  XYY=             -0.0020
  XXY=             -1.6827  XXZ=              0.0050  XZZ=             -0.0011  YZZ=              3.6961
  YYZ=              0.0022  XYZ=              0.0017
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -252.8301 YYYY=           -224.9743 ZZZZ=            -44.3939 XXXY=              0.0002
 XXXZ=              0.0045 YYYX=              0.0091 YYYZ=             -0.0058 ZZZX=              0.0022
 ZZZY=             -0.0034 XXYY=            -74.7876 XXZZ=            -59.8328 YYZZ=            -54.9563
 XXYZ=             -0.0016 YYXZ=              0.0024 ZZXY=              0.0004
 N-N= 1.670605157926D+02 E-N=-8.073943944946D+02  KE= 2.029795325513D+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          -0.052424239   -0.000022522   -0.010282136
      2        6          -0.006996554    0.000018909    0.015205366
      3        6          -0.009893327    0.000034187    0.013843013
      4        6           0.035277163   -0.000019918    0.040030908
      5        1           0.000090079    0.000011931    0.006343030
      6        1           0.007271984   -0.000019852   -0.004576198
      7        1           0.000334341    0.000007939   -0.008628476
      8        1          -0.005490694   -0.000013151    0.003114051
      9        5           0.097484994    0.000054282    0.019617034
     10        5          -0.065653746   -0.000051805   -0.074666591
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.097484994 RMS     0.029593234

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.118868619 RMS     0.022200021
 Search for a local minimum.
 Step number   1 out of a maximum of   51
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.02153   0.02155   0.02168   0.02330   0.02333
     Eigenvalues ---    0.02381   0.02850   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.22000   0.22350   0.24293   0.33709
     Eigenvalues ---    0.33718   0.33718   0.33726   0.42521   0.42976
     Eigenvalues ---    0.46412   0.46453   0.46466   0.46497
 RFO step:  Lambda=-4.25063457D-02 EMin= 2.15270135D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.985
 Iteration  1 RMS(Cart)=  0.05659226 RMS(Int)=  0.00576616
 Iteration  2 RMS(Cart)=  0.00518921 RMS(Int)=  0.00001589
 Iteration  3 RMS(Cart)=  0.00000811 RMS(Int)=  0.00001444
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001444
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.63697   0.01918   0.00000   0.03422   0.03421   2.67119
    R2        2.07809  -0.00325   0.00000  -0.00843  -0.00843   2.06966
    R3        2.63562   0.03991   0.00000   0.08053   0.08054   2.71617
    R4        2.63584   0.01706   0.00000   0.02698   0.02696   2.66280
    R5        2.07809  -0.00859   0.00000  -0.02228  -0.02228   2.05582
    R6        2.63643   0.01940   0.00000   0.03464   0.03463   2.67106
    R7        2.07825  -0.00863   0.00000  -0.02239  -0.02239   2.05585
    R8        2.07795  -0.00320   0.00000  -0.00829  -0.00829   2.06966
    R9        2.63584   0.03981   0.00000   0.08038   0.08039   2.71623
   R10        2.63647   0.11887   0.00000   0.23720   0.23722   2.87370
    A1        2.09427  -0.00014   0.00000  -0.00542  -0.00542   2.08886
    A2        2.09429  -0.01104   0.00000  -0.04424  -0.04425   2.05005
    A3        2.09462   0.01118   0.00000   0.04966   0.04967   2.14428
    A4        2.09429   0.01895   0.00000   0.05024   0.05020   2.14449
    A5        2.09407  -0.00982   0.00000  -0.02679  -0.02677   2.06730
    A6        2.09483  -0.00913   0.00000  -0.02345  -0.02343   2.07140
    A7        2.09448   0.01891   0.00000   0.05015   0.05011   2.14459
    A8        2.09459  -0.00911   0.00000  -0.02337  -0.02335   2.07124
    A9        2.09411  -0.00981   0.00000  -0.02678  -0.02676   2.06735
   A10        2.09426  -0.00012   0.00000  -0.00536  -0.00536   2.08890
   A11        2.09440  -0.01107   0.00000  -0.04430  -0.04431   2.05009
   A12        2.09453   0.01119   0.00000   0.04966   0.04966   2.14420
   A13        2.09437  -0.00787   0.00000  -0.00590  -0.00586   2.08851
   A14        2.09455  -0.00787   0.00000  -0.00594  -0.00590   2.08865
    D1       -3.14132   0.00001   0.00000   0.00009   0.00008  -3.14124
    D2       -0.00026   0.00002   0.00000   0.00023   0.00022  -0.00004
    D3        0.00060  -0.00001   0.00000  -0.00020  -0.00021   0.00039
    D4       -3.14153   0.00000   0.00000  -0.00006  -0.00007   3.14159
    D5       -0.00099   0.00003   0.00000   0.00030   0.00030  -0.00069
    D6        3.14093   0.00001   0.00000   0.00002   0.00001   3.14094
    D7        0.00023   0.00000   0.00000  -0.00011  -0.00012   0.00011
    D8        3.14159   0.00001   0.00000   0.00007   0.00007  -3.14152
    D9       -3.14083  -0.00001   0.00000  -0.00025  -0.00026  -3.14109
   D10        0.00053   0.00000   0.00000  -0.00006  -0.00007   0.00047
   D11        3.14138   0.00001   0.00000   0.00020   0.00021  -3.14159
   D12       -0.00066   0.00002   0.00000   0.00038   0.00038  -0.00027
   D13        0.00002   0.00000   0.00000   0.00002   0.00002   0.00004
   D14        3.14117   0.00001   0.00000   0.00019   0.00019   3.14136
   D15        0.00026  -0.00003   0.00000  -0.00032  -0.00031  -0.00005
   D16        3.14140  -0.00001   0.00000  -0.00016  -0.00015   3.14125
   D17        0.00056   0.00000   0.00000  -0.00002  -0.00002   0.00054
         Item               Value     Threshold  Converged?
 Maximum Force            0.118869     0.000450     NO 
 RMS     Force            0.022200     0.000300     NO 
 Maximum Displacement     0.176832     0.001800     NO 
 RMS     Displacement     0.061073     0.001200     NO 
 Predicted change in Energy=-2.316004D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.068496   -0.000092   -0.034766
      2          6           0        0.002361    0.000032    1.376988
      3          6           0        1.222708    0.000116    2.081473
      4          6           0        2.480688    0.000215    1.436987
      5          1           0       -1.045993    0.000180   -0.528735
      6          1           0       -0.926993    0.000440    1.942504
      7          1           0        1.197574    0.000139    3.169094
      8          1           0        3.397250    0.000275    2.036495
      9          5           0        2.489080   -0.000119   -0.000358
     10          5           0        1.172083   -0.000629   -0.760639
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.413531   0.000000
     3  C    2.479047   1.409094   0.000000
     4  C    2.943535   2.479053   1.413462   0.000000
     5  H    1.095219   2.175046   3.458350   4.037517   0.000000
     6  H    2.155601   1.087891   2.154188   3.444972   2.474103
     7  H    3.444946   2.154107   1.087911   2.155591   4.325220
     8  H    4.037514   3.458355   2.175007   1.095215   5.130576
     9  B    2.557808   2.842684   2.436743   1.437370   3.574343
    10  B    1.437334   2.436740   2.842563   2.557735   2.230167
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.453224   0.000000
     8  H    4.325264   2.474137   0.000000
     9  B    3.929920   3.422486   2.230143   0.000000
    10  B    3.422442   3.929816   3.574259   1.520694   0.000000
 Stoichiometry    C4H4B2
 Framework group  C1[X(C4H4B2)]
 Deg. of freedom    24
 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        1.471767   -0.162239    0.000098
      2          6           0        0.704607    1.025000   -0.000056
      3          6           0       -0.704486    1.025025   -0.000100
      4          6           0       -1.471768   -0.162053    0.000139
      5          1           0        2.565293   -0.101356    0.000458
      6          1           0        1.226759    1.979392    0.000231
      7          1           0       -1.226464    1.979535   -0.000292
      8          1           0       -2.565283   -0.101070    0.000089
      9          5           0       -0.760450   -1.411075    0.000089
     10          5           0        0.760244   -1.411105   -0.000283
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.5613062      5.4384923      2.9736844
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   110 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   110 basis functions,   196 primitive gaussians,   110 cartesian basis functions
    19 alpha electrons       19 beta electrons
       nuclear repulsion energy       163.1557543936 Hartrees.
 NAtoms=   10 NActive=   10 NUniq=   10 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   110 RedAO= T  NBF=   110
 NBsUse=   110 1.00D-06 NBFU=   110
 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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 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=19707017.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -204.365942797     A.U. after   12 cycles
             Convg  =    0.9209D-08             -V/T =  2.0095
 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          -0.015503358   -0.000012794   -0.014519135
      2        6           0.011913119    0.000010158    0.006905129
      3        6          -0.011997845    0.000014676   -0.006804596
      4        6           0.020366991   -0.000018262    0.006118157
      5        1           0.000870804    0.000005523    0.005297287
      6        1           0.000357583   -0.000011942   -0.000569903
      7        1           0.000326394    0.000005953   -0.000604058
      8        1          -0.005021453   -0.000006636    0.001901100
      9        5           0.008102662    0.000022560    0.006210943
     10        5          -0.009414897   -0.000009237   -0.003934924
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020366991 RMS     0.007188386

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.018392208 RMS     0.004851742
 Search for a local minimum.
 Step number   2 out of a maximum of   51
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.37D-02 DEPred=-2.32D-02 R= 1.02D+00
 SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.02153   0.02155   0.02166   0.02336   0.02342
     Eigenvalues ---    0.02374   0.02853   0.15496   0.16000   0.16000
     Eigenvalues ---    0.16000   0.20207   0.22000   0.24250   0.33564
     Eigenvalues ---    0.33713   0.33722   0.33788   0.42196   0.42957
     Eigenvalues ---    0.45329   0.46445   0.46474   0.50279
 RFO step:  Lambda=-3.27172560D-03 EMin= 2.15270660D-02
 Quartic linear search produced a step of  0.31800.
 Iteration  1 RMS(Cart)=  0.04034606 RMS(Int)=  0.00084071
 Iteration  2 RMS(Cart)=  0.00096831 RMS(Int)=  0.00005597
 Iteration  3 RMS(Cart)=  0.00000023 RMS(Int)=  0.00005597
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.67119   0.00436   0.01088   0.00357   0.01449   2.68568
    R2        2.06966  -0.00317  -0.00268  -0.01051  -0.01319   2.05647
    R3        2.71617   0.00296   0.02561  -0.00837   0.01720   2.73337
    R4        2.66280  -0.00478   0.00857  -0.02170  -0.01305   2.64975
    R5        2.05582  -0.00060  -0.00708   0.00226  -0.00482   2.05100
    R6        2.67106   0.00440   0.01101   0.00358   0.01464   2.68570
    R7        2.05585  -0.00061  -0.00712   0.00225  -0.00487   2.05098
    R8        2.06966  -0.00316  -0.00264  -0.01052  -0.01315   2.05650
    R9        2.71623   0.00294   0.02556  -0.00838   0.01714   2.73338
   R10        2.87370   0.01839   0.07544   0.00157   0.07692   2.95062
    A1        2.08886   0.00032  -0.00172  -0.00761  -0.00934   2.07951
    A2        2.05005  -0.00962  -0.01407  -0.04913  -0.06318   1.98686
    A3        2.14428   0.00929   0.01579   0.05674   0.07253   2.21681
    A4        2.14449   0.00726   0.01596   0.02644   0.04254   2.18703
    A5        2.06730  -0.00394  -0.00851  -0.01547  -0.02405   2.04324
    A6        2.07140  -0.00332  -0.00745  -0.01097  -0.01849   2.05291
    A7        2.14459   0.00724   0.01594   0.02635   0.04242   2.18701
    A8        2.07124  -0.00330  -0.00743  -0.01083  -0.01833   2.05291
    A9        2.06735  -0.00394  -0.00851  -0.01552  -0.02409   2.04326
   A10        2.08890   0.00032  -0.00170  -0.00765  -0.00937   2.07953
   A11        2.05009  -0.00962  -0.01409  -0.04913  -0.06320   1.98689
   A12        2.14420   0.00930   0.01579   0.05678   0.07257   2.21676
   A13        2.08851   0.00238  -0.00186   0.02277   0.02076   2.10926
   A14        2.08865   0.00236  -0.00188   0.02270   0.02067   2.10931
    D1       -3.14124   0.00000   0.00003   0.00011   0.00012  -3.14112
    D2       -0.00004   0.00001   0.00007   0.00047   0.00053   0.00048
    D3        0.00039   0.00000  -0.00007  -0.00034  -0.00042  -0.00003
    D4        3.14159   0.00000  -0.00002   0.00001  -0.00001   3.14158
    D5       -0.00069   0.00001   0.00009   0.00042   0.00051  -0.00018
    D6        3.14094   0.00000   0.00000  -0.00005  -0.00007   3.14087
    D7        0.00011   0.00000  -0.00004  -0.00027  -0.00032  -0.00021
    D8       -3.14152   0.00000   0.00002   0.00008   0.00011  -3.14141
    D9       -3.14109  -0.00001  -0.00008  -0.00063  -0.00073   3.14137
   D10        0.00047   0.00000  -0.00002  -0.00028  -0.00030   0.00017
   D11       -3.14159   0.00001   0.00007   0.00043   0.00051  -3.14108
   D12       -0.00027   0.00001   0.00012   0.00077   0.00089   0.00062
   D13        0.00004   0.00000   0.00001   0.00007   0.00008   0.00012
   D14        3.14136   0.00001   0.00006   0.00041   0.00047  -3.14136
   D15       -0.00005  -0.00001  -0.00010  -0.00065  -0.00074  -0.00080
   D16        3.14125  -0.00001  -0.00005  -0.00031  -0.00034   3.14092
   D17        0.00054   0.00000  -0.00001   0.00009   0.00009   0.00063
         Item               Value     Threshold  Converged?
 Maximum Force            0.018392     0.000450     NO 
 RMS     Force            0.004852     0.000300     NO 
 Maximum Displacement     0.123316     0.001800     NO 
 RMS     Displacement     0.040268     0.001200     NO 
 Predicted change in Energy=-2.065764D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.110882   -0.000277   -0.062804
      2          6           0        0.020589    0.000122    1.352301
      3          6           0        1.234922    0.000372    2.053393
      4          6           0        2.526169    0.000024    1.459665
      5          1           0       -1.106274    0.000002   -0.502645
      6          1           0       -0.896027    0.000230    1.933490
      7          1           0        1.189913    0.000498    3.137793
      8          1           0        3.404817   -0.000217    2.101751
      9          5           0        2.504632    0.000180    0.013384
     10          5           0        1.152402   -0.000377   -0.767285
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421200   0.000000
     3  C    2.507884   1.402189   0.000000
     4  C    3.044988   2.507879   1.421209   0.000000
     5  H    1.088239   2.170402   3.466198   4.128596   0.000000
     6  H    2.145145   1.085341   2.134319   3.454843   2.445191
     7  H    3.454836   2.134315   1.085333   2.145156   4.304099
     8  H    4.128612   3.466219   2.170434   1.088254   5.208917
     9  B    2.616624   2.821909   2.402874   1.446441   3.647592
    10  B    1.446436   2.402841   2.821885   2.616589   2.274126
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.408629   0.000000
     8  H    4.304134   2.445237   0.000000
     9  B    3.905290   3.389752   2.274117   0.000000
    10  B    3.389727   3.905258   3.647566   1.561400   0.000000
 Stoichiometry    C4H4B2
 Framework group  C1[X(C4H4B2)]
 Deg. of freedom    24
 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        1.522494    0.157304    0.000124
      2          6           0        0.701117   -1.002501   -0.000016
      3          6           0       -0.701072   -1.002538   -0.000123
      4          6           0       -1.522493    0.157247    0.000133
      5          1           0        2.604453    0.040552   -0.000247
      6          1           0        1.204363   -1.964119   -0.000028
      7          1           0       -1.204266   -1.964174   -0.000051
      8          1           0       -2.604465    0.040477    0.000502
      9          5           0       -0.780737    1.399015   -0.000288
     10          5           0        0.780664    1.399023    0.000110
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.7388743      5.1863160      2.9307652
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   110 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   110 basis functions,   196 primitive gaussians,   110 cartesian basis functions
    19 alpha electrons       19 beta electrons
       nuclear repulsion energy       162.3161253047 Hartrees.
 NAtoms=   10 NActive=   10 NUniq=   10 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   110 RedAO= T  NBF=   110
 NBsUse=   110 1.00D-06 NBFU=   110
 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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 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=19707017.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -204.369347781     A.U. after   18 cycles
             Convg  =    0.6056D-08             -V/T =  2.0099
 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          -0.000559561    0.000025972   -0.012134861
      2        6           0.007890702   -0.000006051    0.003552574
      3        6          -0.007015398   -0.000022836   -0.005067402
      4        6           0.010794511    0.000017746   -0.005578068
      5        1          -0.000097984   -0.000006291    0.002292162
      6        1          -0.001490376    0.000005811    0.000783020
      7        1           0.000068054    0.000002623    0.001686876
      8        1          -0.001944797   -0.000002579    0.001228160
      9        5          -0.006980470    0.000003592    0.004800101
     10        5          -0.000664681   -0.000017988    0.008437436
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012134861 RMS     0.004489333

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005940055 RMS     0.002462015
 Search for a local minimum.
 Step number   3 out of a maximum of   51
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3
 DE= -3.40D-03 DEPred=-2.07D-03 R= 1.65D+00
 SS=  1.41D+00  RLast= 1.80D-01 DXNew= 8.4853D-01 5.4075D-01
 Trust test= 1.65D+00 RLast= 1.80D-01 DXMaxT set to 5.41D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.02153   0.02155   0.02165   0.02342   0.02358
     Eigenvalues ---    0.02378   0.02864   0.09566   0.16000   0.16000
     Eigenvalues ---    0.16000   0.17627   0.22000   0.24251   0.33584
     Eigenvalues ---    0.33713   0.33722   0.33868   0.43121   0.43228
     Eigenvalues ---    0.44501   0.46451   0.46532   0.59560
 RFO step:  Lambda=-8.31415535D-04 EMin= 2.15271740D-02
 Quartic linear search produced a step of  0.39712.
 Iteration  1 RMS(Cart)=  0.02262218 RMS(Int)=  0.00029451
 Iteration  2 RMS(Cart)=  0.00035395 RMS(Int)=  0.00000552
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000552
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68568   0.00292   0.00575   0.00752   0.01328   2.69896
    R2        2.05647  -0.00084  -0.00524  -0.00068  -0.00592   2.05055
    R3        2.73337  -0.00594   0.00683  -0.01537  -0.00854   2.72483
    R4        2.64975  -0.00343  -0.00518  -0.00416  -0.00934   2.64042
    R5        2.05100   0.00168  -0.00191   0.00596   0.00404   2.05504
    R6        2.68570   0.00292   0.00581   0.00748   0.01330   2.69899
    R7        2.05098   0.00168  -0.00193   0.00598   0.00405   2.05503
    R8        2.05650  -0.00085  -0.00522  -0.00071  -0.00594   2.05057
    R9        2.73338  -0.00594   0.00681  -0.01538  -0.00857   2.72481
   R10        2.95062  -0.00243   0.03055  -0.00864   0.02190   2.97252
    A1        2.07951   0.00043  -0.00371  -0.00153  -0.00524   2.07427
    A2        1.98686  -0.00526  -0.02509  -0.01952  -0.04461   1.94225
    A3        2.21681   0.00483   0.02880   0.02105   0.04985   2.26666
    A4        2.18703   0.00179   0.01689   0.00689   0.02380   2.21083
    A5        2.04324  -0.00103  -0.00955  -0.00412  -0.01367   2.02957
    A6        2.05291  -0.00075  -0.00734  -0.00278  -0.01013   2.04278
    A7        2.18701   0.00179   0.01685   0.00693   0.02379   2.21080
    A8        2.05291  -0.00075  -0.00728  -0.00281  -0.01009   2.04282
    A9        2.04326  -0.00104  -0.00957  -0.00412  -0.01370   2.02956
   A10        2.07953   0.00043  -0.00372  -0.00154  -0.00526   2.07428
   A11        1.98689  -0.00526  -0.02510  -0.01953  -0.04463   1.94226
   A12        2.21676   0.00483   0.02882   0.02107   0.04988   2.26665
   A13        2.10926   0.00348   0.00824   0.01262   0.02085   2.13011
   A14        2.10931   0.00347   0.00821   0.01261   0.02080   2.13012
    D1       -3.14112   0.00000   0.00005  -0.00022  -0.00017  -3.14130
    D2        0.00048  -0.00001   0.00021  -0.00039  -0.00018   0.00030
    D3       -0.00003   0.00001  -0.00017   0.00034   0.00017   0.00014
    D4        3.14158   0.00000   0.00000   0.00017   0.00016  -3.14145
    D5       -0.00018  -0.00001   0.00020  -0.00059  -0.00039  -0.00057
    D6        3.14087   0.00000  -0.00003   0.00001  -0.00002   3.14084
    D7       -0.00021   0.00000  -0.00013   0.00026   0.00013  -0.00008
    D8       -3.14141   0.00000   0.00004  -0.00015  -0.00011  -3.14152
    D9        3.14137   0.00001  -0.00029   0.00043   0.00014   3.14151
   D10        0.00017   0.00000  -0.00012   0.00002  -0.00010   0.00007
   D11       -3.14108   0.00000   0.00020  -0.00017   0.00003  -3.14105
   D12        0.00062  -0.00001   0.00035  -0.00054  -0.00019   0.00043
   D13        0.00012   0.00000   0.00003   0.00024   0.00027   0.00039
   D14       -3.14136   0.00000   0.00019  -0.00013   0.00005  -3.14131
   D15       -0.00080   0.00000  -0.00029   0.00024  -0.00005  -0.00084
   D16        3.14092   0.00000  -0.00013  -0.00016  -0.00029   3.14062
   D17        0.00063   0.00001   0.00004   0.00034   0.00038   0.00101
         Item               Value     Threshold  Converged?
 Maximum Force            0.005940     0.000450     NO 
 RMS     Force            0.002462     0.000300     NO 
 Maximum Displacement     0.062074     0.001800     NO 
 RMS     Displacement     0.022591     0.001200     NO 
 Predicted change in Energy=-6.812324D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.133176   -0.000189   -0.082367
      2          6           0        0.032742    0.000130    1.336189
      3          6           0        1.242792    0.000299    2.034818
      4          6           0        2.554260    0.000100    1.469189
      5          1           0       -1.138016   -0.000011   -0.491944
      6          1           0       -0.879741    0.000249    1.927789
      7          1           0        1.186728    0.000473    3.120847
      8          1           0        3.411406   -0.000244    2.134599
      9          5           0        2.502761    0.000261    0.028204
     10          5           0        1.140507   -0.000513   -0.758280
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.428226   0.000000
     3  C    2.525026   1.397249   0.000000
     4  C    3.103166   2.525024   1.428245   0.000000
     5  H    1.085107   2.170886   3.471710   4.180783   0.000000
     6  H    2.144315   1.087482   2.125230   3.464489   2.433478
     7  H    3.464495   2.125250   1.087475   2.144322   4.296125
     8  H    4.180790   3.471719   2.170908   1.085113   5.253187
     9  B    2.638255   2.794963   2.369392   1.441905   3.677746
    10  B    1.441918   2.369376   2.794970   2.638241   2.294036
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.386143   0.000000
     8  H    4.296128   2.433491   0.000000
     9  B    3.879400   3.361009   2.294022   0.000000
    10  B    3.361007   3.879402   3.677735   1.572989   0.000000
 Stoichiometry    C4H4B2
 Framework group  C1[X(C4H4B2)]
 Deg. of freedom    24
 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       -1.551584   -0.159178    0.000034
      2          6           0       -0.698633    0.986380   -0.000024
      3          6           0        0.698616    0.986404   -0.000045
      4          6           0        1.551582   -0.159167    0.000073
      5          1           0       -2.626592   -0.011477   -0.000237
      6          1           0       -1.193079    1.954956   -0.000051
      7          1           0        1.193064    1.954972   -0.000022
      8          1           0        2.626595   -0.011463    0.000553
      9          5           0        0.786506   -1.381358   -0.000351
     10          5           0       -0.786482   -1.381367    0.000257
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.9152382      5.0595138      2.9217928
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   110 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   110 basis functions,   196 primitive gaussians,   110 cartesian basis functions
    19 alpha electrons       19 beta electrons
       nuclear repulsion energy       162.1991727299 Hartrees.
 NAtoms=   10 NActive=   10 NUniq=   10 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   110 RedAO= T  NBF=   110
 NBsUse=   110 1.00D-06 NBFU=   110
 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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 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=19707017.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -204.370283748     A.U. after   15 cycles
             Convg  =    0.3839D-08             -V/T =  2.0100
 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           0.003065576    0.000007733   -0.007364755
      2        6           0.002779151   -0.000008450    0.002543857
      3        6          -0.003576399    0.000000223   -0.001150590
      4        6           0.004839905   -0.000002256   -0.006321559
      5        1          -0.000344835    0.000000197    0.000868810
      6        1          -0.000459532    0.000003660    0.000219826
      7        1           0.000037017   -0.000001248    0.000510847
      8        1          -0.000583350    0.000003040    0.000731857
      9        5          -0.007990262    0.000000555    0.002026527
     10        5           0.002232728   -0.000003454    0.007935181
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007990262 RMS     0.003127877

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.006684643 RMS     0.001854176
 Search for a local minimum.
 Step number   4 out of a maximum of   51
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -9.36D-04 DEPred=-6.81D-04 R= 1.37D+00
 SS=  1.41D+00  RLast= 1.13D-01 DXNew= 9.0943D-01 3.3886D-01
 Trust test= 1.37D+00 RLast= 1.13D-01 DXMaxT set to 5.41D-01
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.02153   0.02155   0.02164   0.02343   0.02370
     Eigenvalues ---    0.02387   0.02874   0.06864   0.16000   0.16000
     Eigenvalues ---    0.16000   0.17619   0.22000   0.24261   0.33685
     Eigenvalues ---    0.33713   0.33722   0.33873   0.43101   0.43380
     Eigenvalues ---    0.44933   0.46451   0.46551   0.54485
 RFO step:  Lambda=-2.83116773D-04 EMin= 2.15272296D-02
 Quartic linear search produced a step of  0.52629.
 Iteration  1 RMS(Cart)=  0.01197696 RMS(Int)=  0.00010789
 Iteration  2 RMS(Cart)=  0.00012324 RMS(Int)=  0.00003662
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00003662
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.69896   0.00199   0.00699   0.00409   0.01105   2.71000
    R2        2.05055  -0.00001  -0.00312   0.00086  -0.00226   2.04830
    R3        2.72483  -0.00529  -0.00449  -0.00969  -0.01415   2.71068
    R4        2.64042  -0.00172  -0.00491  -0.00088  -0.00584   2.63457
    R5        2.05504   0.00051   0.00213  -0.00042   0.00171   2.05675
    R6        2.69899   0.00197   0.00700   0.00406   0.01103   2.71002
    R7        2.05503   0.00051   0.00213  -0.00042   0.00171   2.05674
    R8        2.05057  -0.00001  -0.00312   0.00086  -0.00227   2.04830
    R9        2.72481  -0.00529  -0.00451  -0.00967  -0.01415   2.71066
   R10        2.97252  -0.00668   0.01152  -0.01555  -0.00397   2.96854
    A1        2.07427   0.00008  -0.00276  -0.00164  -0.00439   2.06989
    A2        1.94225  -0.00207  -0.02348  -0.00325  -0.02674   1.91551
    A3        2.26666   0.00199   0.02624   0.00489   0.03113   2.29779
    A4        2.21083  -0.00038   0.01253  -0.00166   0.01077   2.22161
    A5        2.02957   0.00012  -0.00720   0.00057  -0.00658   2.02299
    A6        2.04278   0.00026  -0.00533   0.00109  -0.00419   2.03859
    A7        2.21080  -0.00038   0.01252  -0.00164   0.01079   2.22159
    A8        2.04282   0.00025  -0.00531   0.00106  -0.00421   2.03861
    A9        2.02956   0.00012  -0.00721   0.00058  -0.00658   2.02298
   A10        2.07428   0.00008  -0.00277  -0.00163  -0.00439   2.06988
   A11        1.94226  -0.00207  -0.02349  -0.00326  -0.02676   1.91550
   A12        2.26665   0.00200   0.02625   0.00489   0.03115   2.29780
   A13        2.13011   0.00245   0.01097   0.00490   0.01598   2.14609
   A14        2.13012   0.00245   0.01095   0.00491   0.01596   2.14607
    D1       -3.14130   0.00000  -0.00009   0.00010   0.00002  -3.14128
    D2        0.00030   0.00000  -0.00010   0.00000  -0.00010   0.00020
    D3        0.00014   0.00000   0.00009   0.00006   0.00014   0.00028
    D4       -3.14145   0.00000   0.00008  -0.00005   0.00003  -3.14142
    D5       -0.00057   0.00000  -0.00021  -0.00004  -0.00025  -0.00082
    D6        3.14084   0.00000  -0.00001  -0.00010  -0.00010   3.14074
    D7       -0.00008   0.00000   0.00007  -0.00011  -0.00004  -0.00012
    D8       -3.14152   0.00000  -0.00006  -0.00001  -0.00007   3.14159
    D9        3.14151   0.00000   0.00008  -0.00001   0.00007   3.14158
   D10        0.00007   0.00000  -0.00005   0.00009   0.00004   0.00011
   D11       -3.14105   0.00000   0.00002  -0.00006  -0.00004  -3.14110
   D12        0.00043   0.00000  -0.00010   0.00013   0.00002   0.00045
   D13        0.00039   0.00000   0.00014  -0.00015  -0.00001   0.00038
   D14       -3.14131   0.00000   0.00003   0.00003   0.00006  -3.14125
   D15       -0.00084   0.00000  -0.00002  -0.00011  -0.00013  -0.00098
   D16        3.14062   0.00000  -0.00016   0.00010  -0.00006   3.14056
   D17        0.00101   0.00001   0.00020   0.00009   0.00029   0.00131
         Item               Value     Threshold  Converged?
 Maximum Force            0.006685     0.000450     NO 
 RMS     Force            0.001854     0.000300     NO 
 Maximum Displacement     0.028764     0.001800     NO 
 RMS     Displacement     0.011958     0.001200     NO 
 Predicted change in Energy=-2.629945D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.142712   -0.000158   -0.094434
      2          6           0        0.039229    0.000097    1.328049
      3          6           0        1.246607    0.000267    2.025124
      4          6           0        2.569482    0.000093    1.471416
      5          1           0       -1.152535    0.000029   -0.488291
      6          1           0       -0.871518    0.000268    1.923970
      7          1           0        1.185931    0.000456    3.111813
      8          1           0        3.415493   -0.000208    2.149008
      9          5           0        2.495358    0.000313    0.038914
     10          5           0        1.134929   -0.000601   -0.746525
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.434072   0.000000
     3  C    2.534311   1.394157   0.000000
     4  C    3.131754   2.534311   1.434082   0.000000
     5  H    1.083912   2.172416   3.474642   4.206407   0.000000
     6  H    2.145953   1.088385   2.120539   3.470632   2.428574
     7  H    3.470636   2.120552   1.088382   2.145954   4.292921
     8  H    4.206407   3.474641   2.172422   1.083912   5.274677
     9  B    2.641438   2.773885   2.346148   1.434419   3.685792
    10  B    1.434430   2.346149   2.773898   2.641440   2.301994
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.375725   0.000000
     8  H    4.292913   2.428568   0.000000
     9  B    3.858664   3.340256   2.301988   0.000000
    10  B    3.340265   3.858675   3.685795   1.570885   0.000000
 Stoichiometry    C4H4B2
 Framework group  C1[X(C4H4B2)]
 Deg. of freedom    24
 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       -1.565877   -0.163376   -0.000011
      2          6           0       -0.697078    0.977566   -0.000005
      3          6           0        0.697079    0.977572   -0.000026
      4          6           0        1.565877   -0.163385    0.000075
      5          1           0       -2.637339    0.000437   -0.000289
      6          1           0       -1.187855    1.949018   -0.000087
      7          1           0        1.187870    1.949014   -0.000019
      8          1           0        2.637339    0.000429    0.000516
      9          5           0        0.785441   -1.366912   -0.000405
     10          5           0       -0.785444   -1.366919    0.000340
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      7.0406232      5.0058760      2.9257038
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   110 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   110 basis functions,   196 primitive gaussians,   110 cartesian basis functions
    19 alpha electrons       19 beta electrons
       nuclear repulsion energy       162.3375968807 Hartrees.
 NAtoms=   10 NActive=   10 NUniq=   10 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   110 RedAO= T  NBF=   110
 NBsUse=   110 1.00D-06 NBFU=   110
 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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 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=19707017.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -204.370619644     A.U. after   12 cycles
             Convg  =    0.3950D-08             -V/T =  2.0098
 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           0.001885364   -0.000000217   -0.002684299
      2        6           0.000066177   -0.000002278    0.001307104
      3        6          -0.001156498    0.000001837    0.000588194
      4        6           0.001377331   -0.000000644   -0.002964286
      5        1          -0.000206195    0.000001651    0.000216418
      6        1          -0.000033457    0.000000811   -0.000070973
      7        1           0.000076357   -0.000001601   -0.000005174
      8        1          -0.000084441    0.000001768    0.000286326
      9        5          -0.004488791   -0.000002849   -0.000376876
     10        5           0.002564151    0.000001520    0.003703566
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004488791 RMS     0.001478890

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004626406 RMS     0.000924670
 Search for a local minimum.
 Step number   5 out of a maximum of   51
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3    4    5
 DE= -3.36D-04 DEPred=-2.63D-04 R= 1.28D+00
 SS=  1.41D+00  RLast= 7.06D-02 DXNew= 9.0943D-01 2.1179D-01
 Trust test= 1.28D+00 RLast= 7.06D-02 DXMaxT set to 5.41D-01
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.02153   0.02155   0.02163   0.02344   0.02378
     Eigenvalues ---    0.02394   0.02880   0.06552   0.16000   0.16000
     Eigenvalues ---    0.16005   0.17908   0.22000   0.24271   0.33564
     Eigenvalues ---    0.33713   0.33722   0.33893   0.35572   0.43454
     Eigenvalues ---    0.43557   0.46453   0.46746   0.47056
 RFO step:  Lambda=-6.10731608D-05 EMin= 2.15272736D-02
 Quartic linear search produced a step of  0.36834.
 Iteration  1 RMS(Cart)=  0.00275594 RMS(Int)=  0.00001685
 Iteration  2 RMS(Cart)=  0.00001157 RMS(Int)=  0.00001374
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001374
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.71000   0.00104   0.00407   0.00082   0.00488   2.71488
    R2        2.04830   0.00011  -0.00083   0.00083   0.00000   2.04829
    R3        2.71068  -0.00192  -0.00521  -0.00185  -0.00705   2.70363
    R4        2.63457  -0.00031  -0.00215   0.00110  -0.00108   2.63350
    R5        2.05675  -0.00001   0.00063  -0.00045   0.00018   2.05693
    R6        2.71002   0.00103   0.00406   0.00081   0.00486   2.71488
    R7        2.05674  -0.00001   0.00063  -0.00045   0.00018   2.05693
    R8        2.04830   0.00011  -0.00084   0.00083  -0.00001   2.04829
    R9        2.71066  -0.00191  -0.00521  -0.00183  -0.00703   2.70363
   R10        2.96854  -0.00463  -0.00146  -0.01060  -0.01204   2.95650
    A1        2.06989  -0.00017  -0.00162  -0.00097  -0.00259   2.06730
    A2        1.91551  -0.00022  -0.00985   0.00438  -0.00547   1.91003
    A3        2.29779   0.00039   0.01147  -0.00341   0.00806   2.30585
    A4        2.22161  -0.00075   0.00397  -0.00391   0.00002   2.22163
    A5        2.02299   0.00030  -0.00242   0.00157  -0.00084   2.02215
    A6        2.03859   0.00046  -0.00154   0.00234   0.00082   2.03941
    A7        2.22159  -0.00075   0.00397  -0.00390   0.00004   2.22163
    A8        2.03861   0.00045  -0.00155   0.00233   0.00080   2.03941
    A9        2.02298   0.00030  -0.00242   0.00157  -0.00083   2.02215
   A10        2.06988  -0.00017  -0.00162  -0.00097  -0.00258   2.06730
   A11        1.91550  -0.00022  -0.00986   0.00438  -0.00548   1.91003
   A12        2.29780   0.00039   0.01147  -0.00342   0.00806   2.30586
   A13        2.14609   0.00097   0.00589  -0.00048   0.00544   2.15153
   A14        2.14607   0.00097   0.00588  -0.00047   0.00545   2.15152
    D1       -3.14128   0.00000   0.00001   0.00005   0.00006  -3.14122
    D2        0.00020   0.00000  -0.00004   0.00004   0.00000   0.00021
    D3        0.00028   0.00000   0.00005   0.00002   0.00007   0.00036
    D4       -3.14142   0.00000   0.00001   0.00001   0.00002  -3.14140
    D5       -0.00082   0.00000  -0.00009  -0.00001  -0.00010  -0.00092
    D6        3.14074   0.00000  -0.00004  -0.00005  -0.00008   3.14066
    D7       -0.00012   0.00000  -0.00001   0.00000  -0.00002  -0.00013
    D8        3.14159   0.00000  -0.00003   0.00002  -0.00001   3.14158
    D9        3.14158   0.00000   0.00003   0.00001   0.00004  -3.14156
   D10        0.00011   0.00000   0.00001   0.00003   0.00005   0.00016
   D11       -3.14110   0.00000  -0.00002  -0.00003  -0.00004  -3.14114
   D12        0.00045   0.00000   0.00001  -0.00003  -0.00002   0.00044
   D13        0.00038   0.00000   0.00000  -0.00005  -0.00005   0.00033
   D14       -3.14125   0.00000   0.00002  -0.00005  -0.00003  -3.14128
   D15       -0.00098   0.00000  -0.00005   0.00003  -0.00002  -0.00099
   D16        3.14056   0.00000  -0.00002   0.00003   0.00001   3.14058
   D17        0.00131   0.00000   0.00011  -0.00002   0.00009   0.00140
         Item               Value     Threshold  Converged?
 Maximum Force            0.004626     0.000450     NO 
 RMS     Force            0.000925     0.000300     NO 
 Maximum Displacement     0.010537     0.001800     NO 
 RMS     Displacement     0.002757     0.001200     NO 
 Predicted change in Energy=-5.632776D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.142455   -0.000151   -0.097501
      2          6           0        0.039856    0.000077    1.327537
      3          6           0        1.246745    0.000256    2.024319
      4          6           0        2.572010    0.000099    1.469663
      5          1           0       -1.153303    0.000080   -0.488714
      6          1           0       -0.871453    0.000272    1.922770
      7          1           0        1.186934    0.000426    3.111154
      8          1           0        3.416242   -0.000157    2.149464
      9          5           0        2.490299    0.000306    0.041300
     10          5           0        1.135387   -0.000652   -0.740949
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.436652   0.000000
     3  C    2.536138   1.393588   0.000000
     4  C    3.134377   2.536139   1.436653   0.000000
     5  H    1.083910   2.173107   3.474991   4.208704   0.000000
     6  H    2.147774   1.088480   2.120631   3.473146   2.427900
     7  H    3.473146   2.120632   1.088480   2.147773   4.293689
     8  H    4.208703   3.474989   2.173104   1.083909   5.276431
     9  B    2.636410   2.767503   2.340682   1.430698   3.681949
    10  B    1.430701   2.340688   2.767509   2.636416   2.302547
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.376808   0.000000
     8  H    4.293684   2.427893   0.000000
     9  B    3.852442   3.335081   2.302548   0.000000
    10  B    3.335087   3.852448   3.681954   1.564513   0.000000
 Stoichiometry    C4H4B2
 Framework group  C1[X(C4H4B2)]
 Deg. of freedom    24
 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       -1.567188   -0.166195   -0.000032
      2          6           0       -0.696791    0.976774    0.000009
      3          6           0        0.696797    0.976770   -0.000017
      4          6           0        1.567189   -0.166203    0.000064
      5          1           0       -2.638216    0.000421   -0.000355
      6          1           0       -1.188398    1.947913   -0.000093
      7          1           0        1.188410    1.947905    0.000014
      8          1           0        2.638215    0.000412    0.000463
      9          5           0        0.782251   -1.362352   -0.000410
     10          5           0       -0.782261   -1.362353    0.000376
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      7.0697707      5.0063209      2.9308773
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   110 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   110 basis functions,   196 primitive gaussians,   110 cartesian basis functions
    19 alpha electrons       19 beta electrons
       nuclear repulsion energy       162.4516459468 Hartrees.
 NAtoms=   10 NActive=   10 NUniq=   10 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   110 RedAO= T  NBF=   110
 NBsUse=   110 1.00D-06 NBFU=   110
 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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 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=19707017.
 SCF Done:  E(RB3LYP) =  -204.370684102     A.U. after    9 cycles
             Convg  =    0.6490D-08             -V/T =  2.0098
 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           0.000027040   -0.000001985   -0.000294811
      2        6          -0.000202397    0.000000468    0.000392028
      3        6          -0.000237897    0.000001163    0.000370946
      4        6           0.000240493    0.000000927   -0.000168875
      5        1          -0.000016049    0.000001477    0.000085552
      6        1           0.000055606   -0.000000462   -0.000107461
      7        1           0.000064958   -0.000000960   -0.000101862
      8        1          -0.000065375    0.000000229    0.000056515
      9        5          -0.001013961   -0.000001827   -0.000741566
     10        5           0.001147582    0.000000970    0.000509535
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001147582 RMS     0.000354107

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001160609 RMS     0.000208608
 Search for a local minimum.
 Step number   6 out of a maximum of   51
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
                                                      6
 DE= -6.45D-05 DEPred=-5.63D-05 R= 1.14D+00
 SS=  1.41D+00  RLast= 2.36D-02 DXNew= 9.0943D-01 7.0869D-02
 Trust test= 1.14D+00 RLast= 2.36D-02 DXMaxT set to 5.41D-01
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.02153   0.02155   0.02163   0.02345   0.02381
     Eigenvalues ---    0.02396   0.02882   0.06559   0.15981   0.16000
     Eigenvalues ---    0.16000   0.17662   0.22000   0.24276   0.29098
     Eigenvalues ---    0.33693   0.33713   0.33722   0.34147   0.43461
     Eigenvalues ---    0.43943   0.46453   0.46836   0.48964
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5
 RFO step:  Lambda=-3.26222295D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.15591   -0.15591
 Iteration  1 RMS(Cart)=  0.00091557 RMS(Int)=  0.00000064
 Iteration  2 RMS(Cart)=  0.00000051 RMS(Int)=  0.00000050
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.71488   0.00026   0.00076  -0.00010   0.00065   2.71553
    R2        2.04829  -0.00002   0.00000   0.00006   0.00006   2.04835
    R3        2.70363   0.00016  -0.00110   0.00111   0.00001   2.70365
    R4        2.63350  -0.00001  -0.00017   0.00031   0.00014   2.63364
    R5        2.05693  -0.00011   0.00003  -0.00034  -0.00031   2.05662
    R6        2.71488   0.00026   0.00076  -0.00010   0.00065   2.71553
    R7        2.05693  -0.00011   0.00003  -0.00034  -0.00031   2.05662
    R8        2.04829  -0.00002   0.00000   0.00006   0.00006   2.04835
    R9        2.70363   0.00016  -0.00110   0.00111   0.00002   2.70365
   R10        2.95650  -0.00116  -0.00188  -0.00196  -0.00384   2.95266
    A1        2.06730  -0.00015  -0.00040  -0.00052  -0.00092   2.06638
    A2        1.91003   0.00012  -0.00085   0.00187   0.00102   1.91105
    A3        2.30585   0.00003   0.00126  -0.00135  -0.00009   2.30576
    A4        2.22163  -0.00021   0.00000  -0.00106  -0.00106   2.22057
    A5        2.02215   0.00004  -0.00013   0.00024   0.00011   2.02226
    A6        2.03941   0.00016   0.00013   0.00082   0.00095   2.04036
    A7        2.22163  -0.00021   0.00001  -0.00106  -0.00106   2.22057
    A8        2.03941   0.00016   0.00012   0.00082   0.00095   2.04036
    A9        2.02215   0.00004  -0.00013   0.00024   0.00011   2.02226
   A10        2.06730  -0.00015  -0.00040  -0.00052  -0.00092   2.06638
   A11        1.91003   0.00012  -0.00085   0.00187   0.00102   1.91105
   A12        2.30586   0.00003   0.00126  -0.00135  -0.00010   2.30576
   A13        2.15153   0.00009   0.00085  -0.00081   0.00004   2.15157
   A14        2.15152   0.00009   0.00085  -0.00081   0.00004   2.15156
    D1       -3.14122   0.00000   0.00001   0.00003   0.00004  -3.14118
    D2        0.00021   0.00000   0.00000   0.00004   0.00004   0.00025
    D3        0.00036   0.00000   0.00001   0.00000   0.00001   0.00037
    D4       -3.14140   0.00000   0.00000   0.00001   0.00001  -3.14138
    D5       -0.00092   0.00000  -0.00002   0.00001  -0.00001  -0.00093
    D6        3.14066   0.00000  -0.00001  -0.00003  -0.00004   3.14062
    D7       -0.00013   0.00000   0.00000   0.00000   0.00000  -0.00013
    D8        3.14158   0.00000   0.00000   0.00002   0.00002  -3.14158
    D9       -3.14156   0.00000   0.00001   0.00000   0.00000  -3.14156
   D10        0.00016   0.00000   0.00001   0.00001   0.00002   0.00017
   D11       -3.14114   0.00000  -0.00001   0.00000   0.00000  -3.14114
   D12        0.00044   0.00000   0.00000  -0.00002  -0.00002   0.00041
   D13        0.00033   0.00000  -0.00001  -0.00001  -0.00002   0.00031
   D14       -3.14128   0.00000   0.00000  -0.00004  -0.00004  -3.14132
   D15       -0.00099   0.00000   0.00000   0.00003   0.00003  -0.00096
   D16        3.14058   0.00000   0.00000   0.00000   0.00000   3.14058
   D17        0.00140   0.00000   0.00001  -0.00003  -0.00002   0.00138
         Item               Value     Threshold  Converged?
 Maximum Force            0.001161     0.000450     NO 
 RMS     Force            0.000209     0.000300     YES
 Maximum Displacement     0.001952     0.001800     NO 
 RMS     Displacement     0.000916     0.001200     YES
 Predicted change in Energy=-3.062369D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.141455   -0.000155   -0.097307
      2          6           0        0.039392    0.000074    1.328266
      3          6           0        1.246346    0.000260    2.025086
      4          6           0        2.571342    0.000112    1.468894
      5          1           0       -1.152277    0.000108   -0.488666
      6          1           0       -0.872346    0.000263    1.922542
      7          1           0        1.187575    0.000411    3.111813
      8          1           0        3.415691   -0.000138    2.148599
      9          5           0        2.489575    0.000288    0.040524
     10          5           0        1.136420   -0.000668   -0.740706
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.436998   0.000000
     3  C    2.535851   1.393663   0.000000
     4  C    3.132451   2.535852   1.436998   0.000000
     5  H    1.083939   2.172860   3.474528   4.206826   0.000000
     6  H    2.148021   1.088315   2.121172   3.473439   2.427404
     7  H    3.473438   2.121171   1.088315   2.148020   4.293991
     8  H    4.206825   3.474527   2.172858   1.083939   5.274609
     9  B    2.634638   2.767974   2.341816   1.430708   3.680099
    10  B    1.430708   2.341820   2.767976   2.634641   2.302533
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.378579   0.000000
     8  H    4.293991   2.427402   0.000000
     9  B    3.852856   3.335868   2.302535   0.000000
    10  B    3.335871   3.852859   3.680103   1.562482   0.000000
 Stoichiometry    C4H4B2
 Framework group  C1[X(C4H4B2)]
 Deg. of freedom    24
 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       -1.566225   -0.166604   -0.000035
      2          6           0       -0.696830    0.977562    0.000013
      3          6           0        0.696833    0.977559   -0.000016
      4          6           0        1.566226   -0.166608    0.000051
      5          1           0       -2.637304   -0.000129   -0.000393
      6          1           0       -1.189287    1.948085   -0.000081
      7          1           0        1.189292    1.948081    0.000039
      8          1           0        2.637305   -0.000133    0.000447
      9          5           0        0.781238   -1.362736   -0.000399
     10          5           0       -0.781244   -1.362736    0.000381
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      7.0633872      5.0118595      2.9316756
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   110 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   110 basis functions,   196 primitive gaussians,   110 cartesian basis functions
    19 alpha electrons       19 beta electrons
       nuclear repulsion energy       162.4612867513 Hartrees.
 NAtoms=   10 NActive=   10 NUniq=   10 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   110 RedAO= T  NBF=   110
 NBsUse=   110 1.00D-06 NBFU=   110
 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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 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=19707017.
 SCF Done:  E(RB3LYP) =  -204.370687539     A.U. after    8 cycles
             Convg  =    0.8093D-08             -V/T =  2.0097
 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          -0.000102928   -0.000000893    0.000051739
      2        6          -0.000004183    0.000000364    0.000023228
      3        6          -0.000018529    0.000000506    0.000015921
      4        6           0.000006223    0.000000444    0.000114856
      5        1           0.000000040    0.000000722    0.000036299
      6        1          -0.000002363   -0.000000304   -0.000029672
      7        1           0.000026965   -0.000000462   -0.000012873
      8        1          -0.000031244    0.000000100    0.000017955
      9        5          -0.000124910   -0.000000504   -0.000217558
     10        5           0.000250929    0.000000026    0.000000106
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000250929 RMS     0.000072561

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000144833 RMS     0.000042806
 Search for a local minimum.
 Step number   7 out of a maximum of   51
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
                                                      6    7
 DE= -3.44D-06 DEPred=-3.06D-06 R= 1.12D+00
 SS=  1.41D+00  RLast= 4.87D-03 DXNew= 9.0943D-01 1.4597D-02
 Trust test= 1.12D+00 RLast= 4.87D-03 DXMaxT set to 5.41D-01
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.02153   0.02155   0.02163   0.02345   0.02381
     Eigenvalues ---    0.02397   0.02882   0.06639   0.15396   0.16000
     Eigenvalues ---    0.16000   0.16700   0.22000   0.24277   0.30154
     Eigenvalues ---    0.33709   0.33713   0.33723   0.34122   0.43455
     Eigenvalues ---    0.43805   0.45946   0.46453   0.47794
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5
 RFO step:  Lambda=-1.34066361D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.25325   -0.29384    0.04059
 Iteration  1 RMS(Cart)=  0.00024315 RMS(Int)=  0.00000017
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000017
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.71553  -0.00002  -0.00003  -0.00008  -0.00011   2.71543
    R2        2.04835  -0.00001   0.00001  -0.00003  -0.00001   2.04833
    R3        2.70365   0.00014   0.00029   0.00009   0.00038   2.70403
    R4        2.63364  -0.00002   0.00008  -0.00009  -0.00001   2.63363
    R5        2.05662  -0.00001  -0.00009   0.00004  -0.00005   2.05657
    R6        2.71553  -0.00002  -0.00003  -0.00008  -0.00011   2.71543
    R7        2.05662  -0.00001  -0.00009   0.00004  -0.00005   2.05657
    R8        2.04835  -0.00001   0.00001  -0.00003  -0.00001   2.04833
    R9        2.70365   0.00014   0.00029   0.00009   0.00038   2.70403
   R10        2.95266  -0.00014  -0.00048  -0.00006  -0.00055   2.95212
    A1        2.06638  -0.00005  -0.00013  -0.00018  -0.00031   2.06607
    A2        1.91105   0.00003   0.00048  -0.00014   0.00034   1.91139
    A3        2.30576   0.00002  -0.00035   0.00032  -0.00003   2.30573
    A4        2.22057  -0.00001  -0.00027   0.00010  -0.00017   2.22040
    A5        2.02226  -0.00002   0.00006  -0.00018  -0.00011   2.02214
    A6        2.04036   0.00003   0.00021   0.00008   0.00029   2.04065
    A7        2.22057  -0.00001  -0.00027   0.00010  -0.00017   2.22040
    A8        2.04036   0.00003   0.00021   0.00008   0.00029   2.04065
    A9        2.02226  -0.00002   0.00006  -0.00018  -0.00011   2.02214
   A10        2.06638  -0.00005  -0.00013  -0.00018  -0.00031   2.06607
   A11        1.91105   0.00003   0.00048  -0.00014   0.00034   1.91139
   A12        2.30576   0.00002  -0.00035   0.00032  -0.00003   2.30573
   A13        2.15157  -0.00002  -0.00021   0.00004  -0.00017   2.15140
   A14        2.15156  -0.00002  -0.00021   0.00004  -0.00017   2.15140
    D1       -3.14118   0.00000   0.00001   0.00001   0.00002  -3.14116
    D2        0.00025   0.00000   0.00001   0.00001   0.00002   0.00027
    D3        0.00037   0.00000   0.00000   0.00001   0.00001   0.00038
    D4       -3.14138   0.00000   0.00000   0.00001   0.00001  -3.14137
    D5       -0.00093   0.00000   0.00000  -0.00001   0.00000  -0.00093
    D6        3.14062   0.00000  -0.00001  -0.00001  -0.00002   3.14060
    D7       -0.00013   0.00000   0.00000   0.00000   0.00000  -0.00013
    D8       -3.14158   0.00000   0.00000   0.00001   0.00001  -3.14157
    D9       -3.14156   0.00000   0.00000   0.00000   0.00000  -3.14156
   D10        0.00017   0.00000   0.00000   0.00000   0.00001   0.00018
   D11       -3.14114   0.00000   0.00000   0.00000   0.00000  -3.14114
   D12        0.00041   0.00000  -0.00001  -0.00001  -0.00001   0.00040
   D13        0.00031   0.00000   0.00000  -0.00001  -0.00001   0.00030
   D14       -3.14132   0.00000  -0.00001  -0.00001  -0.00002  -3.14134
   D15       -0.00096   0.00000   0.00001   0.00001   0.00002  -0.00095
   D16        3.14058   0.00000   0.00000   0.00000   0.00000   3.14058
   D17        0.00138   0.00000  -0.00001   0.00000  -0.00001   0.00137
         Item               Value     Threshold  Converged?
 Maximum Force            0.000145     0.000450     YES
 RMS     Force            0.000043     0.000300     YES
 Maximum Displacement     0.000593     0.001800     YES
 RMS     Displacement     0.000243     0.001200     YES
 Predicted change in Energy=-1.277227D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.437          -DE/DX =    0.0                 !
 ! R2    R(1,5)                  1.0839         -DE/DX =    0.0                 !
 ! R3    R(1,10)                 1.4307         -DE/DX =    0.0001              !
 ! R4    R(2,3)                  1.3937         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0883         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.437          -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0883         -DE/DX =    0.0                 !
 ! R8    R(4,8)                  1.0839         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.4307         -DE/DX =    0.0001              !
 ! R10   R(9,10)                 1.5625         -DE/DX =   -0.0001              !
 ! A1    A(2,1,5)              118.3947         -DE/DX =    0.0                 !
 ! A2    A(2,1,10)             109.495          -DE/DX =    0.0                 !
 ! A3    A(5,1,10)             132.1103         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              127.2293         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              115.8667         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              116.904          -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              127.2294         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              116.9039         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              115.8667         -DE/DX =    0.0                 !
 ! A10   A(3,4,8)              118.3946         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              109.4948         -DE/DX =    0.0                 !
 ! A12   A(8,4,9)              132.1105         -DE/DX =    0.0                 !
 ! A13   A(4,9,10)             123.2758         -DE/DX =    0.0                 !
 ! A14   A(1,10,9)             123.2755         -DE/DX =    0.0                 !
 ! D1    D(5,1,2,3)           -179.9766         -DE/DX =    0.0                 !
 ! D2    D(5,1,2,6)              0.0141         -DE/DX =    0.0                 !
 ! D3    D(10,1,2,3)             0.0213         -DE/DX =    0.0                 !
 ! D4    D(10,1,2,6)          -179.9881         -DE/DX =    0.0                 !
 ! D5    D(2,1,10,9)            -0.053          -DE/DX =    0.0                 !
 ! D6    D(5,1,10,9)           179.9444         -DE/DX =    0.0                 !
 ! D7    D(1,2,3,4)             -0.0076         -DE/DX =    0.0                 !
 ! D8    D(1,2,3,7)           -179.9994         -DE/DX =    0.0                 !
 ! D9    D(6,2,3,4)           -179.9982         -DE/DX =    0.0                 !
 ! D10   D(6,2,3,7)              0.01           -DE/DX =    0.0                 !
 ! D11   D(2,3,4,8)           -179.9741         -DE/DX =    0.0                 !
 ! D12   D(2,3,4,9)              0.0236         -DE/DX =    0.0                 !
 ! D13   D(7,3,4,8)              0.0178         -DE/DX =    0.0                 !
 ! D14   D(7,3,4,9)           -179.9844         -DE/DX =    0.0                 !
 ! D15   D(3,4,9,10)            -0.0553         -DE/DX =    0.0                 !
 ! D16   D(8,4,9,10)           179.9421         -DE/DX =    0.0                 !
 ! D17   D(4,9,10,1)             0.079          -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.141455   -0.000155   -0.097307
      2          6           0        0.039392    0.000074    1.328266
      3          6           0        1.246346    0.000260    2.025086
      4          6           0        2.571342    0.000112    1.468894
      5          1           0       -1.152277    0.000108   -0.488666
      6          1           0       -0.872346    0.000263    1.922542
      7          1           0        1.187575    0.000411    3.111813
      8          1           0        3.415691   -0.000138    2.148599
      9          5           0        2.489575    0.000288    0.040524
     10          5           0        1.136420   -0.000668   -0.740706
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.436998   0.000000
     3  C    2.535851   1.393663   0.000000
     4  C    3.132451   2.535852   1.436998   0.000000
     5  H    1.083939   2.172860   3.474528   4.206826   0.000000
     6  H    2.148021   1.088315   2.121172   3.473439   2.427404
     7  H    3.473438   2.121171   1.088315   2.148020   4.293991
     8  H    4.206825   3.474527   2.172858   1.083939   5.274609
     9  B    2.634638   2.767974   2.341816   1.430708   3.680099
    10  B    1.430708   2.341820   2.767976   2.634641   2.302533
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.378579   0.000000
     8  H    4.293991   2.427402   0.000000
     9  B    3.852856   3.335868   2.302535   0.000000
    10  B    3.335871   3.852859   3.680103   1.562482   0.000000
 Stoichiometry    C4H4B2
 Framework group  C1[X(C4H4B2)]
 Deg. of freedom    24
 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       -1.566225   -0.166604   -0.000035
      2          6           0       -0.696830    0.977562    0.000013
      3          6           0        0.696833    0.977559   -0.000016
      4          6           0        1.566226   -0.166608    0.000051
      5          1           0       -2.637304   -0.000129   -0.000393
      6          1           0       -1.189287    1.948085   -0.000081
      7          1           0        1.189292    1.948081    0.000039
      8          1           0        2.637305   -0.000133    0.000447
      9          5           0        0.781238   -1.362736   -0.000399
     10          5           0       -0.781244   -1.362736    0.000381
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      7.0633872      5.0118595      2.9316756

 **********************************************************************

            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)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -10.18417 -10.18362 -10.17392 -10.17391  -6.77227
 Alpha  occ. eigenvalues --   -6.77146  -0.79765  -0.71117  -0.63082  -0.52327
 Alpha  occ. eigenvalues --   -0.51679  -0.43628  -0.42682  -0.39194  -0.34211
 Alpha  occ. eigenvalues --   -0.33414  -0.32745  -0.23143  -0.19240
 Alpha virt. eigenvalues --   -0.11342  -0.05432   0.01047   0.03442   0.11385
 Alpha virt. eigenvalues --    0.14590   0.17473   0.17917   0.19682   0.24444
 Alpha virt. eigenvalues --    0.27065   0.30651   0.33591   0.38730   0.40779
 Alpha virt. eigenvalues --    0.42107   0.42412   0.42795   0.50179   0.50547
 Alpha virt. eigenvalues --    0.58010   0.58811   0.59299   0.61880   0.64138
 Alpha virt. eigenvalues --    0.65014   0.66562   0.66847   0.72538   0.73923
 Alpha virt. eigenvalues --    0.82668   0.83299   0.83790   0.85392   0.87837
 Alpha virt. eigenvalues --    0.91278   0.96179   1.07315   1.08398   1.08593
 Alpha virt. eigenvalues --    1.14661   1.15109   1.25184   1.28412   1.30771
 Alpha virt. eigenvalues --    1.35520   1.37609   1.40800   1.42655   1.54364
 Alpha virt. eigenvalues --    1.54811   1.64779   1.69761   1.74269   1.84386
 Alpha virt. eigenvalues --    1.90218   1.90755   1.92417   1.94261   1.97461
 Alpha virt. eigenvalues --    1.98804   2.09862   2.14254   2.19842   2.23894
 Alpha virt. eigenvalues --    2.26084   2.35914   2.40191   2.43289   2.44985
 Alpha virt. eigenvalues --    2.48334   2.48774   2.50492   2.56415   2.57182
 Alpha virt. eigenvalues --    2.64477   2.69351   2.72154   2.92715   3.01916
 Alpha virt. eigenvalues --    3.24709   3.25946   3.33783   3.44973   3.45133
 Alpha virt. eigenvalues --    3.59103   3.73987   4.16673   4.34735   4.45176
 Alpha virt. eigenvalues --    4.70752
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  C    4.771276   0.512882  -0.041991  -0.014241   0.350715  -0.048332
     2  C    0.512882   4.855514   0.556689  -0.041991  -0.022731   0.369297
     3  C   -0.041991   0.556689   4.855515   0.512882   0.006187  -0.040635
     4  C   -0.014241  -0.041991   0.512882   4.771276   0.000061   0.004947
     5  H    0.350715  -0.022731   0.006187   0.000061   0.630335  -0.011291
     6  H   -0.048332   0.369297  -0.040635   0.004947  -0.011291   0.640277
     7  H    0.004947  -0.040635   0.369297  -0.048332  -0.000174  -0.008638
     8  H    0.000061   0.006187  -0.022731   0.350715   0.000004  -0.000174
     9  B   -0.010663  -0.055598  -0.009079   0.603700   0.003020   0.001462
    10  B    0.603700  -0.009079  -0.055598  -0.010663  -0.054802   0.006237
              7          8          9         10
     1  C    0.004947   0.000061  -0.010663   0.603700
     2  C   -0.040635   0.006187  -0.055598  -0.009079
     3  C    0.369297  -0.022731  -0.009079  -0.055598
     4  C   -0.048332   0.350715   0.603700  -0.010663
     5  H   -0.000174   0.000004   0.003020  -0.054802
     6  H   -0.008638  -0.000174   0.001462   0.006237
     7  H    0.640278  -0.011291   0.006237   0.001462
     8  H   -0.011291   0.630335  -0.054802   0.003020
     9  B    0.006237  -0.054802   3.918598   0.523756
    10  B    0.001462   0.003020   0.523756   3.918599
 Mulliken atomic charges:
              1
     1  C   -0.128354
     2  C   -0.130536
     3  C   -0.130536
     4  C   -0.128354
     5  H    0.098675
     6  H    0.086848
     7  H    0.086848
     8  H    0.098675
     9  B    0.073368
    10  B    0.073367
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  C   -0.029680
     2  C   -0.043688
     3  C   -0.043688
     4  C   -0.029679
     9  B    0.073368
    10  B    0.073367
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=            414.6773
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=             -1.2599    Z=              0.0000  Tot=              1.2599
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -29.3113   YY=            -27.9167   ZZ=            -39.0943
   XY=              0.0000   XZ=              0.0025   YZ=             -0.0002
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.7961   YY=              4.1908   ZZ=             -6.9869
   XY=              0.0000   XZ=              0.0025   YZ=             -0.0002
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.5183  ZZZ=              0.0002  XYY=             -0.0001
  XXY=              1.1840  XXZ=              0.0004  XZZ=              0.0000  YZZ=              4.2946
  YYZ=              0.0001  XYZ=             -0.0005
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -289.9086 YYYY=           -210.4909 ZZZZ=            -46.0768 XXXY=              0.0001
 XXXZ=              0.0195 YYYX=              0.0001 YYYZ=             -0.0009 ZZZX=              0.0062
 ZZZY=             -0.0003 XXYY=            -82.1398 XXZZ=            -68.8041 YYZZ=            -53.7975
 XXYZ=             -0.0003 YYXZ=              0.0036 ZZXY=              0.0000
 N-N= 1.624612867513D+02 E-N=-7.976267362559D+02  KE= 2.023987218731D+02
 1\1\GINC-CX1-13-31-1\FOpt\RB3LYP\6-31G(d,p)\C4H4B2\SCAN-USER-1\11-Mar-
 2011\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\diborabenzene 6-31G 
 (d,p)\\0,1\C,-0.1414548239,-0.0001548899,-0.0973070437\C,0.039391659,0
 .0000736844,1.328266159\C,1.2463458272,0.0002599038,2.0250858105\C,2.5
 713417676,0.0001119589,1.4688939365\H,-1.1522773424,0.0001084683,-0.48
 86663149\H,-0.8723456364,0.0002631911,1.9225421939\H,1.1875754865,0.00
 04114004,3.1118127658\H,3.4156905905,-0.0001375026,2.1485988638\B,2.48
 95750201,0.0002875795,0.0405240575\B,1.1364199018,-0.0006680541,-0.740
 7063285\\Version=EM64L-G09RevB.01\State=1-A\HF=-204.3706875\RMSD=8.093
 e-09\RMSF=7.256e-05\Dipole=0.2478438,-0.0000895,-0.4292917\Quadrupole=
 2.3380394,-5.1945821,2.8565427,-0.0016062,-0.4489834,0.0006954\PG=C01 
 [X(C4H4B2)]\\@

 AN AIRPLANE IS A COLLECTION OF SPARE PARTS
 FLYING IN CLOSE FORMATION.
 Job cpu time:  0 days  0 hours  4 minutes  8.6 seconds.
 File lengths (MBytes):  RWF=      9 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Fri Mar 11 17:07:35 2011.