Entering Gaussian System, Link 0=g03
 Initial command:
 /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103405/Gau-11793.inp" -scrdir="/home/scan-user-1/run/103405/"
 Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID=     11794.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
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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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 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------

 Cite this work as:
 Gaussian 09, Revision D.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, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                11-Dec-2014 
 ******************************************
 %nprocshared=4
 Will use up to    4 processors via shared memory.
 %mem=7000MB
 %NoSave
 %Chk=chk.chk
 %rwf=/tmp/pbs.8430642.cx1b/rwf
 ----------------------------------------------------------------------
 # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine
  scf=conver=9
 ----------------------------------------------------------------------
 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4//1;
 5/5=2,6=9,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/7=10,14=-1,18=20,19=15,26=4/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,6=9,38=5/2;
 7//1,2,3,16;
 1/7=10,14=-1,18=20,19=15,26=4/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 --------------
 ZA NH3BH3 OPTI
 --------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 H                     0.        1.04491  -1.06194 
 H                     0.90492  -0.52245  -1.06194 
 H                    -0.90492  -0.52245  -1.06194 
 H                     0.       -1.04473   1.22889 
 H                     0.90477   0.52237   1.22889 
 H                    -0.90477   0.52237   1.22889 
 N                     0.        0.       -0.66684 
 B                     0.        0.        0.83341 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,7)                  1.1171         estimate D2E/DX2                !
 ! R2    R(2,7)                  1.1171         estimate D2E/DX2                !
 ! R3    R(3,7)                  1.1171         estimate D2E/DX2                !
 ! R4    R(4,8)                  1.1171         estimate D2E/DX2                !
 ! R5    R(5,8)                  1.1171         estimate D2E/DX2                !
 ! R6    R(6,8)                  1.1171         estimate D2E/DX2                !
 ! R7    R(7,8)                  1.5003         estimate D2E/DX2                !
 ! A1    A(1,7,2)              108.2019         estimate D2E/DX2                !
 ! A2    A(1,7,3)              108.2019         estimate D2E/DX2                !
 ! A3    A(1,7,8)              110.7126         estimate D2E/DX2                !
 ! A4    A(2,7,3)              108.2019         estimate D2E/DX2                !
 ! A5    A(2,7,8)              110.7126         estimate D2E/DX2                !
 ! A6    A(3,7,8)              110.7126         estimate D2E/DX2                !
 ! A7    A(4,8,5)              108.1792         estimate D2E/DX2                !
 ! A8    A(4,8,6)              108.1792         estimate D2E/DX2                !
 ! A9    A(4,8,7)              110.7342         estimate D2E/DX2                !
 ! A10   A(5,8,6)              108.1792         estimate D2E/DX2                !
 ! A11   A(5,8,7)              110.7342         estimate D2E/DX2                !
 ! A12   A(6,8,7)              110.7342         estimate D2E/DX2                !
 ! D1    D(1,7,8,4)            180.0            estimate D2E/DX2                !
 ! D2    D(1,7,8,5)            -60.0            estimate D2E/DX2                !
 ! D3    D(1,7,8,6)             60.0            estimate D2E/DX2                !
 ! D4    D(2,7,8,4)            -60.0            estimate D2E/DX2                !
 ! D5    D(2,7,8,5)             60.0            estimate D2E/DX2                !
 ! D6    D(2,7,8,6)            180.0            estimate D2E/DX2                !
 ! D7    D(3,7,8,4)             60.0            estimate D2E/DX2                !
 ! D8    D(3,7,8,5)            180.0            estimate D2E/DX2                !
 ! D9    D(3,7,8,6)            -60.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     38 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    1.044908   -1.061942
      2          1           0        0.904916   -0.522454   -1.061942
      3          1           0       -0.904916   -0.522454   -1.061942
      4          1           0        0.000000   -1.044734    1.228893
      5          1           0        0.904767    0.522367    1.228893
      6          1           0       -0.904767    0.522367    1.228893
      7          7           0        0.000000    0.000000   -0.666842
      8          5           0        0.000000    0.000000    0.833408
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.809833   0.000000
     3  H    1.809833   1.809833   0.000000
     4  H    3.100730   2.517851   2.517851   0.000000
     5  H    2.517851   2.517851   3.100730   1.809533   0.000000
     6  H    2.517851   3.100730   2.517851   1.809533   1.809533
     7  N    1.117110   1.117110   1.117110   2.164551   2.164551
     8  B    2.164297   2.164297   2.164297   1.117085   1.117085
                    6          7          8
     6  H    0.000000
     7  N    2.164551   0.000000
     8  B    1.117085   1.500250   0.000000
 Stoichiometry    BH6N
 Framework group  C3V[C3(BN),3SGV(H2)]
 Deg. of freedom     5
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    1.044908    1.061942
      2          1           0       -0.904916   -0.522454    1.061942
      3          1           0        0.904916   -0.522454    1.061942
      4          1           0        0.000000   -1.044734   -1.228893
      5          1           0       -0.904767    0.522367   -1.228893
      6          1           0        0.904767    0.522367   -1.228893
      7          7           0        0.000000    0.000000    0.666842
      8          5           0        0.000000    0.000000   -0.833408
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     76.5591372     20.0977781     20.0977781
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    20 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    20 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,    98 primitive gaussians,    60 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        41.7278383143 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  7.29D-03  NBF=    40    20
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    40    20
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 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
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E)
       Virtual   (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1)
                 (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E)
                 (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E)
                 (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1)
                 (A1) (E) (E) (E) (E) (A1) (A1)
 The electronic state of the initial guess is 1-A1.
 Keep R1 ints in memory in symmetry-blocked form, NReq=2594021.
 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-07.
 Requested convergence on             energy=1.00D-07.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -83.1836543417     A.U. after   12 cycles
            NFock= 12  Conv=0.45D-09     -V/T= 2.0093

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
       Virtual   (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1)
                 (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
                 (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E)
                 (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1)
                 (E) (E) (A1) (E) (E) (A1) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -14.43761  -6.62434  -0.92392  -0.52665  -0.52665
 Alpha  occ. eigenvalues --   -0.51882  -0.36537  -0.25517  -0.25517
 Alpha virt. eigenvalues --   -0.00031   0.06733   0.06733   0.23257   0.24785
 Alpha virt. eigenvalues --    0.24785   0.29803   0.45130   0.45130   0.49984
 Alpha virt. eigenvalues --    0.67089   0.69328   0.69328   0.73654   0.75664
 Alpha virt. eigenvalues --    0.75664   0.86746   0.97677   0.97677   1.13714
 Alpha virt. eigenvalues --    1.20116   1.20116   1.43830   1.58537   1.58537
 Alpha virt. eigenvalues --    1.78194   1.94206   1.94206   1.95618   2.01279
 Alpha virt. eigenvalues --    2.01279   2.12770   2.25401   2.25401   2.34316
 Alpha virt. eigenvalues --    2.45717   2.45717   2.57979   2.68615   2.73394
 Alpha virt. eigenvalues --    2.73394   2.87496   2.87496   2.94167   3.25570
 Alpha virt. eigenvalues --    3.25570   3.28288   3.48946   3.48946   3.63274
 Alpha virt. eigenvalues --    4.07177
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  H    0.454151  -0.021385  -0.021385   0.005357  -0.003238  -0.003238
     2  H   -0.021385   0.454151  -0.021385  -0.003238  -0.003238   0.005357
     3  H   -0.021385  -0.021385   0.454151  -0.003238   0.005357  -0.003238
     4  H    0.005357  -0.003238  -0.003238   0.747995  -0.017994  -0.017994
     5  H   -0.003238  -0.003238   0.005357  -0.017994   0.747995  -0.017994
     6  H   -0.003238   0.005357  -0.003238  -0.017994  -0.017994   0.747995
     7  N    0.321695   0.321695   0.321695  -0.028899  -0.028899  -0.028899
     8  B   -0.033119  -0.033119  -0.033119   0.422637   0.422637   0.422637
               7          8
     1  H    0.321695  -0.033119
     2  H    0.321695  -0.033119
     3  H    0.321695  -0.033119
     4  H   -0.028899   0.422637
     5  H   -0.028899   0.422637
     6  H   -0.028899   0.422637
     7  N    6.402898   0.250714
     8  B    0.250714   3.638339
 Mulliken charges:
               1
     1  H    0.301162
     2  H    0.301162
     3  H    0.301162
     4  H   -0.104626
     5  H   -0.104626
     6  H   -0.104626
     7  N   -0.531999
     8  B   -0.057607
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     7  N    0.371485
     8  B   -0.371485
 Electronic spatial extent (au):  <R**2>=            109.4370
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              5.6588  Tot=              5.6588
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -14.9497   YY=            -14.9497   ZZ=            -16.1936
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.4147   YY=              0.4147   ZZ=             -0.8293
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              1.9463  ZZZ=             15.5995  XYY=              0.0000
  XXY=             -1.9463  XXZ=              7.5299  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              7.5299  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -31.3505 YYYY=            -31.3505 ZZZZ=            -95.6036 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              1.2098 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -10.4502 XXZZ=            -20.6864 YYZZ=            -20.6864
 XXYZ=             -1.2098 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 4.172783831429D+01 E-N=-2.756676747576D+02  KE= 8.241629263738D+01
 Symmetry A'   KE= 7.832407133766D+01
 Symmetry A"   KE= 4.092221299718D+00
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 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        1           0.000000000   -0.058048944    0.015244323
      2        1          -0.050271860    0.029024472    0.015244323
      3        1           0.050271860    0.029024472    0.015244323
      4        1           0.000000000   -0.052347219    0.011208356
      5        1           0.045334021    0.026173609    0.011208356
      6        1          -0.045334021    0.026173609    0.011208356
      7        7           0.000000000    0.000000000   -0.096402021
      8        5           0.000000000    0.000000000    0.017043983
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.096402021 RMS     0.034753675

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.059688649 RMS     0.028236300
 Search for a local minimum.
 Step number   1 out of a maximum of   38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00895   0.05925   0.05925   0.05929   0.05929
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.31859   0.31859   0.31859   0.31861
     Eigenvalues ---    0.31861   0.31861   0.32351
 RFO step:  Lambda=-6.01247115D-02 EMin= 8.94965559D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.740
 Iteration  1 RMS(Cart)=  0.06059960 RMS(Int)=  0.00110337
 Iteration  2 RMS(Cart)=  0.00155568 RMS(Int)=  0.00020391
 Iteration  3 RMS(Cart)=  0.00000126 RMS(Int)=  0.00020390
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020390
 ClnCor:  largest displacement from symmetrization is 2.37D-09 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.11103  -0.05969   0.00000  -0.11666  -0.11666   1.99438
    R2        2.11103  -0.05969   0.00000  -0.11666  -0.11666   1.99438
    R3        2.11103  -0.05969   0.00000  -0.11666  -0.11666   1.99438
    R4        2.11098   0.05292   0.00000   0.10343   0.10343   2.21442
    R5        2.11098   0.05292   0.00000   0.10343   0.10343   2.21442
    R6        2.11098   0.05292   0.00000   0.10343   0.10343   2.21442
    R7        2.83506   0.05067   0.00000   0.09776   0.09776   2.93282
    A1        1.88848  -0.00661   0.00000  -0.02224  -0.02244   1.86604
    A2        1.88848  -0.00661   0.00000  -0.02224  -0.02244   1.86604
    A3        1.93230   0.00633   0.00000   0.02129   0.02106   1.95336
    A4        1.88848  -0.00661   0.00000  -0.02224  -0.02244   1.86604
    A5        1.93230   0.00633   0.00000   0.02129   0.02106   1.95336
    A6        1.93230   0.00633   0.00000   0.02129   0.02106   1.95336
    A7        1.88808   0.00849   0.00000   0.02854   0.02816   1.91624
    A8        1.88808   0.00849   0.00000   0.02854   0.02816   1.91624
    A9        1.93268  -0.00812   0.00000  -0.02730  -0.02768   1.90499
   A10        1.88808   0.00849   0.00000   0.02854   0.02816   1.91624
   A11        1.93268  -0.00812   0.00000  -0.02730  -0.02768   1.90499
   A12        1.93268  -0.00812   0.00000  -0.02730  -0.02768   1.90499
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D3        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D4       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D5        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.059689     0.000015     NO 
 RMS     Force            0.028236     0.000010     NO 
 Maximum Displacement     0.124387     0.000060     NO 
 RMS     Displacement     0.060118     0.000040     NO 
 Predicted change in Energy=-3.073790D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.979085   -1.082935
      2          1           0        0.847912   -0.489542   -1.082935
      3          1           0       -0.847912   -0.489542   -1.082935
      4          1           0        0.000000   -1.106986    1.247389
      5          1           0        0.958678    0.553493    1.247389
      6          1           0       -0.958678    0.553493    1.247389
      7          7           0        0.000000    0.000000   -0.688961
      8          5           0        0.000000    0.000000    0.863020
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.695824   0.000000
     3  H    1.695824   1.695824   0.000000
     4  H    3.127636   2.555505   2.555505   0.000000
     5  H    2.555505   2.555505   3.127636   1.917356   0.000000
     6  H    2.555505   3.127636   2.555505   1.917356   1.917356
     7  N    1.055378   1.055378   1.055378   2.230442   2.230442
     8  B    2.178382   2.178382   2.178382   1.171818   1.171818
                    6          7          8
     6  H    0.000000
     7  N    2.230442   0.000000
     8  B    1.171818   1.551981   0.000000
 Stoichiometry    BH6N
 Framework group  C3V[C3(BN),3SGV(H2)]
 Deg. of freedom     5
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.979085    1.082143
      2          1           0       -0.847912   -0.489542    1.082143
      3          1           0        0.847912   -0.489542    1.082143
      4          1           0        0.000000   -1.106986   -1.248182
      5          1           0       -0.958678    0.553493   -1.248182
      6          1           0        0.958678    0.553493   -1.248182
      7          7           0        0.000000    0.000000    0.688169
      8          5           0        0.000000    0.000000   -0.863813
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     76.5337791     19.1471131     19.1471131
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    20 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    20 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,    98 primitive gaussians,    60 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        41.3775891750 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  9.14D-03  NBF=    40    20
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    40    20
 Initial guess from the checkpoint file:  "chk.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
       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)
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 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
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=2594021.
 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-07.
 Requested convergence on             energy=1.00D-07.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -83.2156564967     A.U. after   11 cycles
            NFock= 11  Conv=0.37D-09     -V/T= 2.0098
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 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        1           0.000000000   -0.024596817    0.008830584
      2        1          -0.021301468    0.012298408    0.008830584
      3        1           0.021301468    0.012298408    0.008830584
      4        1           0.000000000   -0.020457078    0.000938453
      5        1           0.017716349    0.010228539    0.000938453
      6        1          -0.017716349    0.010228539    0.000938453
      7        7           0.000000000    0.000000000   -0.054425171
      8        5           0.000000000    0.000000000    0.025118062
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.054425171 RMS     0.016955926

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.027933420 RMS     0.012306362
 Search for a local minimum.
 Step number   2 out of a maximum of   38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01
 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00895   0.05716   0.05716   0.06206   0.06206
     Eigenvalues ---    0.15280   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16275   0.28459   0.31859   0.31859   0.31861
     Eigenvalues ---    0.31861   0.31995   0.34161
 RFO step:  Lambda=-1.86983544D-03 EMin= 8.94965559D-03
 Quartic linear search produced a step of  0.70877.
 Iteration  1 RMS(Cart)=  0.04364765 RMS(Int)=  0.00175871
 Iteration  2 RMS(Cart)=  0.00178486 RMS(Int)=  0.00085630
 Iteration  3 RMS(Cart)=  0.00000511 RMS(Int)=  0.00085629
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00085629
 ClnCor:  largest displacement from symmetrization is 1.14D-08 for atom     6.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.99438  -0.02612  -0.08268  -0.00711  -0.08979   1.90459
    R2        1.99438  -0.02612  -0.08268  -0.00711  -0.08979   1.90459
    R3        1.99438  -0.02612  -0.08268  -0.00711  -0.08979   1.90459
    R4        2.21442   0.01963   0.07331  -0.01248   0.06083   2.27525
    R5        2.21442   0.01963   0.07331  -0.01248   0.06083   2.27525
    R6        2.21442   0.01963   0.07331  -0.01248   0.06083   2.27525
    R7        2.93282   0.02793   0.06929   0.03627   0.10556   3.03838
    A1        1.86604  -0.00098  -0.01591   0.02006   0.00401   1.87004
    A2        1.86604  -0.00098  -0.01591   0.02006   0.00401   1.87004
    A3        1.95336   0.00091   0.01493  -0.01847  -0.00370   1.94966
    A4        1.86604  -0.00098  -0.01591   0.02006   0.00401   1.87004
    A5        1.95336   0.00091   0.01493  -0.01847  -0.00370   1.94966
    A6        1.95336   0.00091   0.01493  -0.01847  -0.00370   1.94966
    A7        1.91624   0.00645   0.01996   0.03074   0.04872   1.96496
    A8        1.91624   0.00645   0.01996   0.03074   0.04872   1.96496
    A9        1.90499  -0.00653  -0.01962  -0.03111  -0.05244   1.85255
   A10        1.91624   0.00645   0.01996   0.03074   0.04872   1.96496
   A11        1.90499  -0.00653  -0.01962  -0.03111  -0.05244   1.85255
   A12        1.90499  -0.00653  -0.01962  -0.03111  -0.05244   1.85255
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D3        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D4       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D5        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.027933     0.000015     NO 
 RMS     Force            0.012306     0.000010     NO 
 Maximum Displacement     0.093629     0.000060     NO 
 RMS     Displacement     0.043783     0.000040     NO 
 Predicted change in Energy=-8.236159D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.936392   -1.079012
      2          1           0        0.810939   -0.468196   -1.079012
      3          1           0       -0.810939   -0.468196   -1.079012
      4          1           0        0.000000   -1.156533    1.236366
      5          1           0        1.001587    0.578266    1.236366
      6          1           0       -1.001587    0.578266    1.236366
      7          7           0        0.000000    0.000000   -0.706240
      8          5           0        0.000000    0.000000    0.901600
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.621879   0.000000
     3  H    1.621879   1.621879   0.000000
     4  H    3.121107   2.548019   2.548019   0.000000
     5  H    2.548019   2.548019   3.121107   2.003173   0.000000
     6  H    2.548019   3.121107   2.548019   2.003173   2.003173
     7  N    1.007863   1.007863   1.007863   2.260815   2.260815
     8  B    2.190811   2.190811   2.190811   1.204008   1.204008
                    6          7          8
     6  H    0.000000
     7  N    2.260815   0.000000
     8  B    1.204008   1.607840   0.000000
 Stoichiometry    BH6N
 Framework group  C3V[C3(BN),3SGV(H2)]
 Deg. of freedom     5
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.936392    1.081033
      2          1           0       -0.810939   -0.468196    1.081033
      3          1           0        0.810939   -0.468196    1.081033
      4          1           0        0.000000   -1.156533   -1.234344
      5          1           0       -1.001587    0.578266   -1.234344
      6          1           0        1.001587    0.578266   -1.234344
      7          7           0        0.000000    0.000000    0.708261
      8          5           0        0.000000    0.000000   -0.899579
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     75.4840435     18.4346534     18.4346534
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    20 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    20 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,    98 primitive gaussians,    60 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        41.2026029045 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  1.03D-02  NBF=    40    20
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    40    20
 Initial guess from the checkpoint file:  "chk.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
       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)
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 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
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=2594021.
 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-07.
 Requested convergence on             energy=1.00D-07.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -83.2234673041     A.U. after   11 cycles
            NFock= 11  Conv=0.38D-09     -V/T= 2.0090
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 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        1           0.000000000    0.009991912   -0.002683621
      2        1           0.008653249   -0.004995956   -0.002683621
      3        1          -0.008653249   -0.004995956   -0.002683621
      4        1           0.000000000   -0.003459749   -0.000303929
      5        1           0.002996230    0.001729874   -0.000303929
      6        1          -0.002996230    0.001729874   -0.000303929
      7        7           0.000000000    0.000000000   -0.005348260
      8        5           0.000000000    0.000000000    0.014310909
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014310909 RMS     0.004961154

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.013399122 RMS     0.004427949
 Search for a local minimum.
 Step number   3 out of a maximum of   38
 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= -7.81D-03 DEPred=-8.24D-03 R= 9.48D-01
 TightC=F SS=  1.41D+00  RLast= 2.49D-01 DXNew= 8.4853D-01 7.4634D-01
 Trust test= 9.48D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00895   0.05753   0.05753   0.06735   0.06735
     Eigenvalues ---    0.13992   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16296   0.25175   0.31859   0.31859   0.31861
     Eigenvalues ---    0.31861   0.32667   0.45662
 RFO step:  Lambda=-1.64825619D-03 EMin= 8.94965559D-03
 Quartic linear search produced a step of -0.01622.
 Iteration  1 RMS(Cart)=  0.01458980 RMS(Int)=  0.00014376
 Iteration  2 RMS(Cart)=  0.00018132 RMS(Int)=  0.00005215
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00005215
 ClnCor:  largest displacement from symmetrization is 2.97D-09 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.90459   0.01028   0.00146   0.01906   0.02051   1.92510
    R2        1.90459   0.01028   0.00146   0.01906   0.02051   1.92510
    R3        1.90459   0.01028   0.00146   0.01906   0.02051   1.92510
    R4        2.27525   0.00324  -0.00099   0.01927   0.01828   2.29353
    R5        2.27525   0.00324  -0.00099   0.01927   0.01828   2.29353
    R6        2.27525   0.00324  -0.00099   0.01927   0.01828   2.29353
    R7        3.03838   0.01340  -0.00171   0.05242   0.05071   3.08909
    A1        1.87004   0.00114  -0.00007   0.00591   0.00583   1.87588
    A2        1.87004   0.00114  -0.00007   0.00591   0.00583   1.87588
    A3        1.94966  -0.00106   0.00006  -0.00548  -0.00543   1.94423
    A4        1.87004   0.00114  -0.00007   0.00591   0.00583   1.87588
    A5        1.94966  -0.00106   0.00006  -0.00548  -0.00543   1.94423
    A6        1.94966  -0.00106   0.00006  -0.00548  -0.00543   1.94423
    A7        1.96496   0.00141  -0.00079   0.01330   0.01239   1.97735
    A8        1.96496   0.00141  -0.00079   0.01330   0.01239   1.97735
    A9        1.85255  -0.00163   0.00085  -0.01533  -0.01458   1.83797
   A10        1.96496   0.00141  -0.00079   0.01330   0.01239   1.97735
   A11        1.85255  -0.00163   0.00085  -0.01533  -0.01458   1.83797
   A12        1.85255  -0.00163   0.00085  -0.01533  -0.01458   1.83797
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D3        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D4       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D5        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.013399     0.000015     NO 
 RMS     Force            0.004428     0.000010     NO 
 Maximum Displacement     0.034720     0.000060     NO 
 RMS     Displacement     0.014529     0.000040     NO 
 Predicted change in Energy=-8.292118D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.948509   -1.086343
      2          1           0        0.821433   -0.474255   -1.086343
      3          1           0       -0.821433   -0.474255   -1.086343
      4          1           0        0.000000   -1.170623    1.240394
      5          1           0        1.013789    0.585312    1.240394
      6          1           0       -1.013789    0.585312    1.240394
      7          7           0        0.000000    0.000000   -0.714704
      8          5           0        0.000000    0.000000    0.919973
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.642866   0.000000
     3  H    1.642866   1.642866   0.000000
     4  H    3.147130   2.563862   2.563862   0.000000
     5  H    2.563862   2.563862   3.147130   2.027579   0.000000
     6  H    2.563862   3.147130   2.563862   2.027579   2.027579
     7  N    1.018718   1.018718   1.018718   2.278764   2.278764
     8  B    2.219228   2.219228   2.219228   1.213684   1.213684
                    6          7          8
     6  H    0.000000
     7  N    2.278764   0.000000
     8  B    1.213684   1.634677   0.000000
 Stoichiometry    BH6N
 Framework group  C3V[C3(BN),3SGV(H2)]
 Deg. of freedom     5
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.948509    1.089626
      2          1           0       -0.821433   -0.474255    1.089626
      3          1           0        0.821433   -0.474255    1.089626
      4          1           0        0.000000   -1.170623   -1.237111
      5          1           0       -1.013789    0.585312   -1.237111
      6          1           0        1.013789    0.585312   -1.237111
      7          7           0        0.000000    0.000000    0.717986
      8          5           0        0.000000    0.000000   -0.916690
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     73.6341983     17.9779018     17.9779018
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    20 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    20 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,    98 primitive gaussians,    60 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        40.7243969701 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  1.08D-02  NBF=    40    20
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    40    20
 Initial guess from the checkpoint file:  "chk.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
       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)
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 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
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=2594021.
 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-07.
 Requested convergence on             energy=1.00D-07.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -83.2244524918     A.U. after   11 cycles
            NFock= 11  Conv=0.16D-09     -V/T= 2.0102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 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        1           0.000000000    0.000465537    0.000244411
      2        1           0.000403167   -0.000232769    0.000244411
      3        1          -0.000403167   -0.000232769    0.000244411
      4        1           0.000000000    0.001132495   -0.000719681
      5        1          -0.000980769   -0.000566247   -0.000719681
      6        1           0.000980769   -0.000566247   -0.000719681
      7        7           0.000000000    0.000000000   -0.007332873
      8        5           0.000000000    0.000000000    0.008758681
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008758681 RMS     0.002386737

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006599639 RMS     0.001351195
 Search for a local minimum.
 Step number   4 out of a maximum of   38
 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= -9.85D-04 DEPred=-8.29D-04 R= 1.19D+00
 TightC=F SS=  1.41D+00  RLast= 7.83D-02 DXNew= 1.2552D+00 2.3481D-01
 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.46D-01
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00895   0.05808   0.05808   0.06878   0.06878
     Eigenvalues ---    0.11265   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16281   0.21353   0.31859   0.31859   0.31861
     Eigenvalues ---    0.31861   0.37457   0.45694
 RFO step:  Lambda=-2.01511573D-04 EMin= 8.94965559D-03
 Quartic linear search produced a step of  0.27169.
 Iteration  1 RMS(Cart)=  0.00673542 RMS(Int)=  0.00005745
 Iteration  2 RMS(Cart)=  0.00004318 RMS(Int)=  0.00004369
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00004369
 ClnCor:  largest displacement from symmetrization is 1.85D-09 for atom     6.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92510   0.00034   0.00557  -0.00538   0.00020   1.92529
    R2        1.92510   0.00034   0.00557  -0.00538   0.00020   1.92529
    R3        1.92510   0.00034   0.00557  -0.00538   0.00020   1.92529
    R4        2.29353  -0.00128   0.00497  -0.00390   0.00106   2.29459
    R5        2.29353  -0.00128   0.00497  -0.00390   0.00106   2.29459
    R6        2.29353  -0.00128   0.00497  -0.00390   0.00106   2.29459
    R7        3.08909   0.00660   0.01378   0.02577   0.03954   3.12864
    A1        1.87588   0.00038   0.00158   0.00234   0.00392   1.87979
    A2        1.87588   0.00038   0.00158   0.00234   0.00392   1.87979
    A3        1.94423  -0.00036  -0.00148  -0.00219  -0.00368   1.94055
    A4        1.87588   0.00038   0.00158   0.00234   0.00392   1.87979
    A5        1.94423  -0.00036  -0.00148  -0.00219  -0.00368   1.94055
    A6        1.94423  -0.00036  -0.00148  -0.00219  -0.00368   1.94055
    A7        1.97735   0.00045   0.00337   0.00406   0.00732   1.98468
    A8        1.97735   0.00045   0.00337   0.00406   0.00732   1.98468
    A9        1.83797  -0.00054  -0.00396  -0.00488  -0.00893   1.82904
   A10        1.97735   0.00045   0.00337   0.00406   0.00732   1.98468
   A11        1.83797  -0.00054  -0.00396  -0.00488  -0.00893   1.82904
   A12        1.83797  -0.00054  -0.00396  -0.00488  -0.00893   1.82904
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D3        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D4       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D5        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.006600     0.000015     NO 
 RMS     Force            0.001351     0.000010     NO 
 Maximum Displacement     0.024636     0.000060     NO 
 RMS     Displacement     0.006716     0.000040     NO 
 Predicted change in Energy=-1.406185D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.949967   -1.090779
      2          1           0        0.822695   -0.474983   -1.090779
      3          1           0       -0.822695   -0.474983   -1.090779
      4          1           0        0.000000   -1.173980    1.243114
      5          1           0        1.016697    0.586990    1.243114
      6          1           0       -1.016697    0.586990    1.243114
      7          7           0        0.000000    0.000000   -0.722592
      8          5           0        0.000000    0.000000    0.933010
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.645390   0.000000
     3  H    1.645390   1.645390   0.000000
     4  H    3.155662   2.571474   2.571474   0.000000
     5  H    2.571474   2.571474   3.155662   2.033394   0.000000
     6  H    2.571474   3.155662   2.571474   2.033394   2.033394
     7  N    1.018822   1.018822   1.018822   2.289592   2.289592
     8  B    2.235656   2.235656   2.235656   1.214246   1.214246
                    6          7          8
     6  H    0.000000
     7  N    2.289592   0.000000
     8  B    1.214246   1.655602   0.000000
 Stoichiometry    BH6N
 Framework group  C3V[C3(BN),3SGV(H2)]
 Deg. of freedom     5
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.949967    1.094329
      2          1           0       -0.822695   -0.474983    1.094329
      3          1           0        0.822695   -0.474983    1.094329
      4          1           0        0.000000   -1.173980   -1.239563
      5          1           0       -1.016697    0.586990   -1.239563
      6          1           0        1.016697    0.586990   -1.239563
      7          7           0        0.000000    0.000000    0.726143
      8          5           0        0.000000    0.000000   -0.929460
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     73.2907313     17.6702978     17.6702978
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    20 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    20 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,    98 primitive gaussians,    60 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        40.5189483004 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  1.10D-02  NBF=    40    20
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    40    20
 Initial guess from the checkpoint file:  "chk.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
       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)
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 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
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=2594021.
 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-07.
 Requested convergence on             energy=1.00D-07.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -83.2246393516     A.U. after   10 cycles
            NFock= 10  Conv=0.21D-09     -V/T= 2.0105
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 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        1           0.000000000    0.000003628    0.000202712
      2        1           0.000003142   -0.000001814    0.000202712
      3        1          -0.000003142   -0.000001814    0.000202712
      4        1           0.000000000    0.001713964   -0.000476923
      5        1          -0.001484336   -0.000856982   -0.000476923
      6        1           0.001484336   -0.000856982   -0.000476923
      7        7           0.000000000    0.000000000   -0.002840131
      8        5           0.000000000    0.000000000    0.003662764
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003662764 RMS     0.001138363

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002231996 RMS     0.000724196
 Search for a local minimum.
 Step number   5 out of a maximum of   38
 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= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 4.53D-02 DXNew= 1.2552D+00 1.3595D-01
 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.46D-01
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00895   0.05845   0.05845   0.06965   0.06965
     Eigenvalues ---    0.09127   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16235   0.19502   0.31859   0.31859   0.31861
     Eigenvalues ---    0.31861   0.35047   0.47060
 RFO step:  Lambda=-3.46832715D-05 EMin= 8.94965559D-03
 Quartic linear search produced a step of  0.47754.
 Iteration  1 RMS(Cart)=  0.00360476 RMS(Int)=  0.00001706
 Iteration  2 RMS(Cart)=  0.00000492 RMS(Int)=  0.00001636
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001636
 ClnCor:  largest displacement from symmetrization is 1.15D-08 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92529  -0.00007   0.00009  -0.00005   0.00004   1.92534
    R2        1.92529  -0.00007   0.00009  -0.00005   0.00004   1.92534
    R3        1.92529  -0.00007   0.00009  -0.00005   0.00004   1.92534
    R4        2.29459  -0.00178   0.00051  -0.00545  -0.00494   2.28965
    R5        2.29459  -0.00178   0.00051  -0.00545  -0.00494   2.28965
    R6        2.29459  -0.00178   0.00051  -0.00545  -0.00494   2.28965
    R7        3.12864   0.00223   0.01888   0.00224   0.02112   3.14975
    A1        1.87979   0.00018   0.00187   0.00054   0.00241   1.88220
    A2        1.87979   0.00018   0.00187   0.00054   0.00241   1.88220
    A3        1.94055  -0.00017  -0.00176  -0.00051  -0.00227   1.93828
    A4        1.87979   0.00018   0.00187   0.00054   0.00241   1.88220
    A5        1.94055  -0.00017  -0.00176  -0.00051  -0.00227   1.93828
    A6        1.94055  -0.00017  -0.00176  -0.00051  -0.00227   1.93828
    A7        1.98468   0.00003   0.00350  -0.00070   0.00276   1.98743
    A8        1.98468   0.00003   0.00350  -0.00070   0.00276   1.98743
    A9        1.82904  -0.00003  -0.00426   0.00087  -0.00343   1.82562
   A10        1.98468   0.00003   0.00350  -0.00070   0.00276   1.98743
   A11        1.82904  -0.00003  -0.00426   0.00087  -0.00343   1.82562
   A12        1.82904  -0.00003  -0.00426   0.00087  -0.00343   1.82562
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D3        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D4       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D5        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D6       -3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.002232     0.000015     NO 
 RMS     Force            0.000724     0.000010     NO 
 Maximum Displacement     0.012354     0.000060     NO 
 RMS     Displacement     0.003605     0.000040     NO 
 Predicted change in Energy=-3.621782D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.950823   -1.093267
      2          1           0        0.823437   -0.475411   -1.093267
      3          1           0       -0.823437   -0.475411   -1.093267
      4          1           0        0.000000   -1.172505    1.244968
      5          1           0        1.015420    0.586253    1.244968
      6          1           0       -1.015420    0.586253    1.244968
      7          7           0        0.000000    0.000000   -0.727231
      8          5           0        0.000000    0.000000    0.939548
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.646873   0.000000
     3  H    1.646873   1.646873   0.000000
     4  H    3.158460   2.575138   2.575138   0.000000
     5  H    2.575138   2.575138   3.158460   2.030839   0.000000
     6  H    2.575138   3.158460   2.575138   2.030839   2.030839
     7  N    1.018846   1.018846   1.018846   2.294415   2.294415
     8  B    2.244192   2.244192   2.244192   1.211632   1.211632
                    6          7          8
     6  H    0.000000
     7  N    2.294415   0.000000
     8  B    1.211632   1.666778   0.000000
 Stoichiometry    BH6N
 Framework group  C3V[C3(BN),3SGV(H2)]
 Deg. of freedom     5
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.950823    1.096724
      2          1           0       -0.823437   -0.475411    1.096724
      3          1           0        0.823437   -0.475411    1.096724
      4          1           0        0.000000   -1.172505   -1.241511
      5          1           0       -1.015420    0.586253   -1.241511
      6          1           0        1.015420    0.586253   -1.241511
      7          7           0        0.000000    0.000000    0.730688
      8          5           0        0.000000    0.000000   -0.936090
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     73.3497028     17.5133229     17.5133229
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    20 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    20 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,    98 primitive gaussians,    60 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        40.4319956465 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  1.10D-02  NBF=    40    20
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    40    20
 Initial guess from the checkpoint file:  "chk.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
       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)
 Keep R1 ints in memory in symmetry-blocked form, NReq=2594021.
 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-07.
 Requested convergence on             energy=1.00D-07.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -83.2246844298     A.U. after    8 cycles
            NFock=  8  Conv=0.10D-08     -V/T= 2.0105
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 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        1           0.000000000   -0.000247408    0.000140618
      2        1          -0.000214262    0.000123704    0.000140618
      3        1           0.000214262    0.000123704    0.000140618
      4        1           0.000000000    0.000774241   -0.000177892
      5        1          -0.000670512   -0.000387120   -0.000177892
      6        1           0.000670512   -0.000387120   -0.000177892
      7        7           0.000000000    0.000000000   -0.000534985
      8        5           0.000000000    0.000000000    0.000646807
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000774241 RMS     0.000344045

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000794081 RMS     0.000277525
 Search for a local minimum.
 Step number   6 out of a maximum of   38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
 DE= -4.51D-05 DEPred=-3.62D-05 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 2.47D-02 DXNew= 1.2552D+00 7.4102D-02
 Trust test= 1.24D+00 RLast= 2.47D-02 DXMaxT set to 7.46D-01
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00895   0.05868   0.05868   0.06998   0.06998
     Eigenvalues ---    0.08335   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16105   0.18850   0.27794   0.31859   0.31859
     Eigenvalues ---    0.31861   0.31861   0.47995
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5
 RFO step:  Lambda=-4.05878599D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.22651   -0.22651
 Iteration  1 RMS(Cart)=  0.00100579 RMS(Int)=  0.00000093
 Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000093
 ClnCor:  largest displacement from symmetrization is 5.40D-09 for atom     6.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92534  -0.00028   0.00001  -0.00047  -0.00046   1.92488
    R2        1.92534  -0.00028   0.00001  -0.00047  -0.00046   1.92488
    R3        1.92534  -0.00028   0.00001  -0.00047  -0.00046   1.92488
    R4        2.28965  -0.00079  -0.00112  -0.00189  -0.00301   2.28664
    R5        2.28965  -0.00079  -0.00112  -0.00189  -0.00301   2.28664
    R6        2.28965  -0.00079  -0.00112  -0.00189  -0.00301   2.28664
    R7        3.14975   0.00011   0.00478  -0.00235   0.00243   3.15218
    A1        1.88220   0.00004   0.00054  -0.00008   0.00046   1.88266
    A2        1.88220   0.00004   0.00054  -0.00008   0.00046   1.88266
    A3        1.93828  -0.00004  -0.00051   0.00008  -0.00044   1.93784
    A4        1.88220   0.00004   0.00054  -0.00008   0.00046   1.88266
    A5        1.93828  -0.00004  -0.00051   0.00008  -0.00044   1.93784
    A6        1.93828  -0.00004  -0.00051   0.00008  -0.00044   1.93784
    A7        1.98743  -0.00003   0.00062  -0.00057   0.00005   1.98748
    A8        1.98743  -0.00003   0.00062  -0.00057   0.00005   1.98748
    A9        1.82562   0.00003  -0.00078   0.00072  -0.00006   1.82556
   A10        1.98743  -0.00003   0.00062  -0.00057   0.00005   1.98748
   A11        1.82562   0.00003  -0.00078   0.00072  -0.00006   1.82556
   A12        1.82562   0.00003  -0.00078   0.00072  -0.00006   1.82556
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D3        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D4       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D5        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.000794     0.000015     NO 
 RMS     Force            0.000278     0.000010     NO 
 Maximum Displacement     0.002876     0.000060     NO 
 RMS     Displacement     0.001006     0.000040     NO 
 Predicted change in Energy=-3.962111D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.950757   -1.093417
      2          1           0        0.823380   -0.475379   -1.093417
      3          1           0       -0.823380   -0.475379   -1.093417
      4          1           0        0.000000   -1.170983    1.245127
      5          1           0        1.014101    0.585492    1.245127
      6          1           0       -1.014101    0.585492    1.245127
      7          7           0        0.000000    0.000000   -0.727886
      8          5           0        0.000000    0.000000    0.940177
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.646760   0.000000
     3  H    1.646760   1.646760   0.000000
     4  H    3.157622   2.574998   2.574998   0.000000
     5  H    2.574998   2.574998   3.157622   2.028203   0.000000
     6  H    2.574998   3.157622   2.574998   2.028203   2.028203
     7  N    1.018603   1.018603   1.018603   2.294338   2.294338
     8  B    2.244871   2.244871   2.244871   1.210040   1.210040
                    6          7          8
     6  H    0.000000
     7  N    2.294338   0.000000
     8  B    1.210040   1.668064   0.000000
 Stoichiometry    BH6N
 Framework group  C3V[C3(BN),3SGV(H2)]
 Deg. of freedom     5
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.950757    1.096796
      2          1           0       -0.823380   -0.475379    1.096796
      3          1           0        0.823380   -0.475379    1.096796
      4          1           0        0.000000   -1.170983   -1.241749
      5          1           0       -1.014101    0.585492   -1.241749
      6          1           0        1.014101    0.585492   -1.241749
      7          7           0        0.000000    0.000000    0.731265
      8          5           0        0.000000    0.000000   -0.936799
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     73.4686894     17.4993199     17.4993199
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    20 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    20 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,    98 primitive gaussians,    60 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        40.4350190093 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  1.10D-02  NBF=    40    20
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    40    20
 Initial guess from the checkpoint file:  "chk.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
       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)
 Keep R1 ints in memory in symmetry-blocked form, NReq=2594021.
 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-07.
 Requested convergence on             energy=1.00D-07.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -83.2246889162     A.U. after    8 cycles
            NFock=  8  Conv=0.14D-09     -V/T= 2.0104
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 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        1           0.000000000   -0.000097568    0.000051823
      2        1          -0.000084496    0.000048784    0.000051823
      3        1           0.000084496    0.000048784    0.000051823
      4        1           0.000000000    0.000114708   -0.000039934
      5        1          -0.000099340   -0.000057354   -0.000039934
      6        1           0.000099340   -0.000057354   -0.000039934
      7        7           0.000000000    0.000000000   -0.000056783
      8        5           0.000000000    0.000000000    0.000021116
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000114708 RMS     0.000059352

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000121070 RMS     0.000057208
 Search for a local minimum.
 Step number   7 out of a maximum of   38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
                                                      7
 DE= -4.49D-06 DEPred=-3.96D-06 R= 1.13D+00
 TightC=F SS=  1.41D+00  RLast= 5.91D-03 DXNew= 1.2552D+00 1.7726D-02
 Trust test= 1.13D+00 RLast= 5.91D-03 DXMaxT set to 7.46D-01
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00895   0.05872   0.05872   0.06999   0.06999
     Eigenvalues ---    0.08053   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16044   0.19835   0.23570   0.31859   0.31859
     Eigenvalues ---    0.31861   0.31861   0.45678
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5
 RFO step:  Lambda=-1.69664512D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.26846   -0.32552    0.05706
 Iteration  1 RMS(Cart)=  0.00029467 RMS(Int)=  0.00000024
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000024
 ClnCor:  largest displacement from symmetrization is 3.95D-10 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92488  -0.00011  -0.00013  -0.00013  -0.00025   1.92463
    R2        1.92488  -0.00011  -0.00013  -0.00013  -0.00025   1.92463
    R3        1.92488  -0.00011  -0.00013  -0.00013  -0.00025   1.92463
    R4        2.28664  -0.00012  -0.00053   0.00002  -0.00051   2.28614
    R5        2.28664  -0.00012  -0.00053   0.00002  -0.00051   2.28614
    R6        2.28664  -0.00012  -0.00053   0.00002  -0.00051   2.28614
    R7        3.15218  -0.00010  -0.00055  -0.00001  -0.00056   3.15162
    A1        1.88266   0.00001  -0.00001   0.00010   0.00009   1.88275
    A2        1.88266   0.00001  -0.00001   0.00010   0.00009   1.88275
    A3        1.93784  -0.00001   0.00001  -0.00010  -0.00009   1.93775
    A4        1.88266   0.00001  -0.00001   0.00010   0.00009   1.88275
    A5        1.93784  -0.00001   0.00001  -0.00010  -0.00009   1.93775
    A6        1.93784  -0.00001   0.00001  -0.00010  -0.00009   1.93775
    A7        1.98748   0.00001  -0.00014   0.00017   0.00002   1.98750
    A8        1.98748   0.00001  -0.00014   0.00017   0.00002   1.98750
    A9        1.82556  -0.00001   0.00018  -0.00021  -0.00003   1.82553
   A10        1.98748   0.00001  -0.00014   0.00017   0.00002   1.98750
   A11        1.82556  -0.00001   0.00018  -0.00021  -0.00003   1.82553
   A12        1.82556  -0.00001   0.00018  -0.00021  -0.00003   1.82553
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D3        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D4       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D5        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.000121     0.000015     NO 
 RMS     Force            0.000057     0.000010     NO 
 Maximum Displacement     0.000507     0.000060     NO 
 RMS     Displacement     0.000295     0.000040     NO 
 Predicted change in Energy=-1.613112D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.950664   -1.093149
      2          1           0        0.823299   -0.475332   -1.093149
      3          1           0       -0.823299   -0.475332   -1.093149
      4          1           0        0.000000   -1.170731    1.244867
      5          1           0        1.013883    0.585366    1.244867
      6          1           0       -1.013883    0.585366    1.244867
      7          7           0        0.000000    0.000000   -0.727748
      8          5           0        0.000000    0.000000    0.940017
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.646598   0.000000
     3  H    1.646598   1.646598   0.000000
     4  H    3.156998   2.574436   2.574436   0.000000
     5  H    2.574436   2.574436   3.156998   2.027766   0.000000
     6  H    2.574436   3.156998   2.574436   2.027766   2.027766
     7  N    1.018469   1.018469   1.018469   2.293866   2.293866
     8  B    2.244444   2.244444   2.244444   1.209771   1.209771
                    6          7          8
     6  H    0.000000
     7  N    2.293866   0.000000
     8  B    1.209771   1.667766   0.000000
 Stoichiometry    BH6N
 Framework group  C3V[C3(BN),3SGV(H2)]
 Deg. of freedom     5
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.950664    1.096538
      2          1           0       -0.823299   -0.475332    1.096538
      3          1           0        0.823299   -0.475332    1.096538
      4          1           0        0.000000   -1.170731   -1.241478
      5          1           0       -1.013883    0.585366   -1.241478
      6          1           0        1.013883    0.585366   -1.241478
      7          7           0        0.000000    0.000000    0.731137
      8          5           0        0.000000    0.000000   -0.936629
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     73.4934910     17.5060011     17.5060011
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    20 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    20 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,    98 primitive gaussians,    60 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        40.4421953240 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  1.10D-02  NBF=    40    20
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    40    20
 Initial guess from the checkpoint file:  "chk.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
       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)
 Keep R1 ints in memory in symmetry-blocked form, NReq=2594021.
 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-07.
 Requested convergence on             energy=1.00D-07.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -83.2246890864     A.U. after    7 cycles
            NFock=  7  Conv=0.27D-09     -V/T= 2.0104
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 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        1           0.000000000    0.000002854    0.000003671
      2        1           0.000002471   -0.000001427    0.000003671
      3        1          -0.000002471   -0.000001427    0.000003671
      4        1           0.000000000    0.000001325    0.000002021
      5        1          -0.000001148   -0.000000663    0.000002021
      6        1           0.000001148   -0.000000663    0.000002021
      7        7           0.000000000    0.000000000   -0.000000096
      8        5           0.000000000    0.000000000   -0.000016980
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016980 RMS     0.000003930

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000010916 RMS     0.000003166
 Search for a local minimum.
 Step number   8 out of a maximum of   38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
                                                      7    8
 DE= -1.70D-07 DEPred=-1.61D-07 R= 1.05D+00
 Trust test= 1.05D+00 RLast= 1.16D-03 DXMaxT set to 7.46D-01
 ITU=  0  1  1  1  1  1  1  0
     Eigenvalues ---    0.00895   0.05873   0.05873   0.06999   0.06999
     Eigenvalues ---    0.08149   0.15641   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.19191   0.23587   0.31859   0.31859
     Eigenvalues ---    0.31861   0.31861   0.45190
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5
 RFO step:  Lambda= 0.00000000D+00.
 DidBck=F Rises=F RFO-DIIS coefs:    0.96591    0.05408   -0.02768    0.00769
 Iteration  1 RMS(Cart)=  0.00002454 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000003
 ClnCor:  largest displacement from symmetrization is 6.40D-09 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92463   0.00000   0.00000   0.00000   0.00000   1.92463
    R2        1.92463   0.00000   0.00000   0.00000   0.00000   1.92463
    R3        1.92463   0.00000   0.00000   0.00000   0.00000   1.92463
    R4        2.28614   0.00000   0.00000   0.00000   0.00000   2.28613
    R5        2.28614   0.00000   0.00000   0.00000   0.00000   2.28613
    R6        2.28614   0.00000   0.00000   0.00000   0.00000   2.28613
    R7        3.15162  -0.00001  -0.00009  -0.00001  -0.00010   3.15152
    A1        1.88275   0.00000  -0.00001   0.00003   0.00002   1.88277
    A2        1.88275   0.00000  -0.00001   0.00003   0.00002   1.88277
    A3        1.93775   0.00000   0.00001  -0.00003  -0.00002   1.93773
    A4        1.88275   0.00000  -0.00001   0.00003   0.00002   1.88277
    A5        1.93775   0.00000   0.00001  -0.00003  -0.00002   1.93773
    A6        1.93775   0.00000   0.00001  -0.00003  -0.00002   1.93773
    A7        1.98750   0.00000  -0.00002  -0.00001  -0.00003   1.98748
    A8        1.98750   0.00000  -0.00002  -0.00001  -0.00003   1.98748
    A9        1.82553   0.00000   0.00003   0.00001   0.00003   1.82557
   A10        1.98750   0.00000  -0.00002  -0.00001  -0.00003   1.98748
   A11        1.82553   0.00000   0.00003   0.00001   0.00003   1.82557
   A12        1.82553   0.00000   0.00003   0.00001   0.00003   1.82557
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D3        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D4       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D5        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.000011     0.000015     YES
 RMS     Force            0.000003     0.000010     YES
 Maximum Displacement     0.000092     0.000060     NO 
 RMS     Displacement     0.000025     0.000040     YES
 Predicted change in Energy=-1.125028D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.950671   -1.093127
      2          1           0        0.823306   -0.475336   -1.093127
      3          1           0       -0.823306   -0.475336   -1.093127
      4          1           0        0.000000   -1.170719    1.244858
      5          1           0        1.013873    0.585360    1.244858
      6          1           0       -1.013873    0.585360    1.244858
      7          7           0        0.000000    0.000000   -0.727742
      8          5           0        0.000000    0.000000    0.939969
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.646611   0.000000
     3  H    1.646611   1.646611   0.000000
     4  H    3.156972   2.574406   2.574406   0.000000
     5  H    2.574406   2.574406   3.156972   2.027745   0.000000
     6  H    2.574406   3.156972   2.574406   2.027745   2.027745
     7  N    1.018470   1.018470   1.018470   2.293847   2.293847
     8  B    2.244383   2.244383   2.244383   1.209769   1.209769
                    6          7          8
     6  H    0.000000
     7  N    2.293847   0.000000
     8  B    1.209769   1.667711   0.000000
 Stoichiometry    BH6N
 Framework group  C3V[C3(BN),3SGV(H2)]
 Deg. of freedom     5
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.950671    1.096507
      2          1           0       -0.823306   -0.475336    1.096507
      3          1           0        0.823306   -0.475336    1.096507
      4          1           0        0.000000   -1.170719   -1.241478
      5          1           0       -1.013873    0.585360   -1.241478
      6          1           0        1.013873    0.585360   -1.241478
      7          7           0        0.000000    0.000000    0.731122
      8          5           0        0.000000    0.000000   -0.936589
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     73.4939578     17.5068202     17.5068202
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    20 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    20 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,    98 primitive gaussians,    60 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        40.4427133273 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    4 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  1.10D-02  NBF=    40    20
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    40    20
 Initial guess from the checkpoint file:  "chk.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
       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)
 Keep R1 ints in memory in symmetry-blocked form, NReq=2594021.
 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-07.
 Requested convergence on             energy=1.00D-07.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -83.2246890876     A.U. after    6 cycles
            NFock=  6  Conv=0.28D-09     -V/T= 2.0104
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 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        1           0.000000000    0.000000768    0.000001793
      2        1           0.000000665   -0.000000384    0.000001793
      3        1          -0.000000665   -0.000000384    0.000001793
      4        1           0.000000000   -0.000000639    0.000000410
      5        1           0.000000553    0.000000319    0.000000410
      6        1          -0.000000553    0.000000319    0.000000410
      7        7           0.000000000    0.000000000   -0.000004061
      8        5           0.000000000    0.000000000   -0.000002548
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000004061 RMS     0.000001227

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000001873 RMS     0.000000922
 Search for a local minimum.
 Step number   9 out of a maximum of   38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
                                                      7    8    9
 DE= -1.26D-09 DEPred=-1.13D-09 R= 1.12D+00
 Trust test= 1.12D+00 RLast= 1.36D-04 DXMaxT set to 7.46D-01
 ITU=  0  0  1  1  1  1  1  1  0
     Eigenvalues ---    0.00895   0.05873   0.05873   0.06999   0.06999
     Eigenvalues ---    0.08747   0.12668   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.18644   0.24008   0.31859   0.31859
     Eigenvalues ---    0.31861   0.31861   0.45238
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda= 0.00000000D+00.
 DidBck=F Rises=F RFO-DIIS coefs:    1.56380   -0.53176   -0.04654    0.01908   -0.00457
 Iteration  1 RMS(Cart)=  0.00000984 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000002
 ClnCor:  largest displacement from symmetrization is 4.53D-09 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92463   0.00000   0.00000   0.00000   0.00000   1.92463
    R2        1.92463   0.00000   0.00000   0.00000   0.00000   1.92463
    R3        1.92463   0.00000   0.00000   0.00000   0.00000   1.92463
    R4        2.28613   0.00000   0.00000   0.00000   0.00000   2.28614
    R5        2.28613   0.00000   0.00000   0.00000   0.00000   2.28614
    R6        2.28613   0.00000   0.00000   0.00000   0.00000   2.28614
    R7        3.15152   0.00000  -0.00002   0.00000  -0.00001   3.15150
    A1        1.88277   0.00000   0.00002   0.00000   0.00002   1.88279
    A2        1.88277   0.00000   0.00002   0.00000   0.00002   1.88279
    A3        1.93773   0.00000  -0.00002   0.00000  -0.00002   1.93772
    A4        1.88277   0.00000   0.00002   0.00000   0.00002   1.88279
    A5        1.93773   0.00000  -0.00002   0.00000  -0.00002   1.93772
    A6        1.93773   0.00000  -0.00002   0.00000  -0.00002   1.93772
    A7        1.98748   0.00000   0.00000   0.00000   0.00000   1.98747
    A8        1.98748   0.00000   0.00000   0.00000   0.00000   1.98747
    A9        1.82557   0.00000   0.00000   0.00000   0.00000   1.82557
   A10        1.98748   0.00000   0.00000   0.00000   0.00000   1.98747
   A11        1.82557   0.00000   0.00000   0.00000   0.00000   1.82557
   A12        1.82557   0.00000   0.00000   0.00000   0.00000   1.82557
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D3        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D4       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D5        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000015     YES
 RMS     Force            0.000001     0.000010     YES
 Maximum Displacement     0.000023     0.000060     YES
 RMS     Displacement     0.000010     0.000040     YES
 Predicted change in Energy=-8.849071D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,7)                  1.0185         -DE/DX =    0.0                 !
 ! R2    R(2,7)                  1.0185         -DE/DX =    0.0                 !
 ! R3    R(3,7)                  1.0185         -DE/DX =    0.0                 !
 ! R4    R(4,8)                  1.2098         -DE/DX =    0.0                 !
 ! R5    R(5,8)                  1.2098         -DE/DX =    0.0                 !
 ! R6    R(6,8)                  1.2098         -DE/DX =    0.0                 !
 ! R7    R(7,8)                  1.6677         -DE/DX =    0.0                 !
 ! A1    A(1,7,2)              107.8748         -DE/DX =    0.0                 !
 ! A2    A(1,7,3)              107.8748         -DE/DX =    0.0                 !
 ! A3    A(1,7,8)              111.024          -DE/DX =    0.0                 !
 ! A4    A(2,7,3)              107.8748         -DE/DX =    0.0                 !
 ! A5    A(2,7,8)              111.024          -DE/DX =    0.0                 !
 ! A6    A(3,7,8)              111.024          -DE/DX =    0.0                 !
 ! A7    A(4,8,5)              113.874          -DE/DX =    0.0                 !
 ! A8    A(4,8,6)              113.874          -DE/DX =    0.0                 !
 ! A9    A(4,8,7)              104.5972         -DE/DX =    0.0                 !
 ! A10   A(5,8,6)              113.874          -DE/DX =    0.0                 !
 ! A11   A(5,8,7)              104.5972         -DE/DX =    0.0                 !
 ! A12   A(6,8,7)              104.5972         -DE/DX =    0.0                 !
 ! D1    D(1,7,8,4)            180.0            -DE/DX =    0.0                 !
 ! D2    D(1,7,8,5)            -60.0            -DE/DX =    0.0                 !
 ! D3    D(1,7,8,6)             60.0            -DE/DX =    0.0                 !
 ! D4    D(2,7,8,4)            -60.0            -DE/DX =    0.0                 !
 ! D5    D(2,7,8,5)             60.0            -DE/DX =    0.0                 !
 ! D6    D(2,7,8,6)            180.0            -DE/DX =    0.0                 !
 ! D7    D(3,7,8,4)             60.0            -DE/DX =    0.0                 !
 ! D8    D(3,7,8,5)            180.0            -DE/DX =    0.0                 !
 ! D9    D(3,7,8,6)            -60.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.950671   -1.093127
      2          1           0        0.823306   -0.475336   -1.093127
      3          1           0       -0.823306   -0.475336   -1.093127
      4          1           0        0.000000   -1.170719    1.244858
      5          1           0        1.013873    0.585360    1.244858
      6          1           0       -1.013873    0.585360    1.244858
      7          7           0        0.000000    0.000000   -0.727742
      8          5           0        0.000000    0.000000    0.939969
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.646611   0.000000
     3  H    1.646611   1.646611   0.000000
     4  H    3.156972   2.574406   2.574406   0.000000
     5  H    2.574406   2.574406   3.156972   2.027745   0.000000
     6  H    2.574406   3.156972   2.574406   2.027745   2.027745
     7  N    1.018470   1.018470   1.018470   2.293847   2.293847
     8  B    2.244383   2.244383   2.244383   1.209769   1.209769
                    6          7          8
     6  H    0.000000
     7  N    2.293847   0.000000
     8  B    1.209769   1.667711   0.000000
 Stoichiometry    BH6N
 Framework group  C3V[C3(BN),3SGV(H2)]
 Deg. of freedom     5
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.950671    1.096507
      2          1           0       -0.823306   -0.475336    1.096507
      3          1           0        0.823306   -0.475336    1.096507
      4          1           0        0.000000   -1.170719   -1.241478
      5          1           0       -1.013873    0.585360   -1.241478
      6          1           0        1.013873    0.585360   -1.241478
      7          7           0        0.000000    0.000000    0.731122
      8          5           0        0.000000    0.000000   -0.936589
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     73.4939578     17.5068202     17.5068202

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
       Virtual   (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E)
                 (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
                 (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E)
                 (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1)
                 (A1) (E) (E) (E) (E) (A1) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -14.41340  -6.67453  -0.94746  -0.54791  -0.54791
 Alpha  occ. eigenvalues --   -0.50382  -0.34683  -0.26700  -0.26700
 Alpha virt. eigenvalues --    0.02816   0.10584   0.10584   0.18577   0.22070
 Alpha virt. eigenvalues --    0.22070   0.24969   0.45499   0.45499   0.47858
 Alpha virt. eigenvalues --    0.65292   0.65292   0.66860   0.78884   0.80140
 Alpha virt. eigenvalues --    0.80140   0.88743   0.95665   0.95665   0.99967
 Alpha virt. eigenvalues --    1.18494   1.18494   1.44165   1.54916   1.54916
 Alpha virt. eigenvalues --    1.66103   1.76103   1.76103   2.00519   2.08660
 Alpha virt. eigenvalues --    2.18108   2.18108   2.27049   2.27049   2.29456
 Alpha virt. eigenvalues --    2.44336   2.44336   2.44821   2.69203   2.69203
 Alpha virt. eigenvalues --    2.72453   2.90678   2.90678   3.04080   3.16378
 Alpha virt. eigenvalues --    3.21912   3.21912   3.40201   3.40201   3.63699
 Alpha virt. eigenvalues --    4.11358
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  H    0.418944  -0.021358  -0.021358   0.003405  -0.001442  -0.001442
     2  H   -0.021358   0.418944  -0.021358  -0.001442  -0.001442   0.003405
     3  H   -0.021358  -0.021358   0.418944  -0.001442   0.003405  -0.001442
     4  H    0.003405  -0.001442  -0.001442   0.766687  -0.020034  -0.020034
     5  H   -0.001442  -0.001442   0.003405  -0.020034   0.766687  -0.020034
     6  H   -0.001442   0.003405  -0.001442  -0.020034  -0.020034   0.766687
     7  N    0.338531   0.338531   0.338531  -0.027570  -0.027570  -0.027570
     8  B   -0.017553  -0.017553  -0.017553   0.417381   0.417381   0.417381
               7          8
     1  H    0.338531  -0.017553
     2  H    0.338531  -0.017553
     3  H    0.338531  -0.017553
     4  H   -0.027570   0.417381
     5  H   -0.027570   0.417381
     6  H   -0.027570   0.417381
     7  N    6.475573   0.182972
     8  B    0.182972   3.582081
 Mulliken charges:
               1
     1  H    0.302272
     2  H    0.302272
     3  H    0.302272
     4  H   -0.116950
     5  H   -0.116950
     6  H   -0.116950
     7  N   -0.591428
     8  B    0.035464
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     7  N    0.315387
     8  B   -0.315387
 Electronic spatial extent (au):  <R**2>=            117.9165
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              5.5647  Tot=              5.5647
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -15.5736   YY=            -15.5736   ZZ=            -16.1084
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.1783   YY=              0.1783   ZZ=             -0.3566
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              1.5915  ZZZ=             18.3854  XYY=              0.0000
  XXY=             -1.5915  XXZ=              8.1061  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              8.1061  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -34.2847 YYYY=            -34.2847 ZZZZ=           -106.6761 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.7837 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -11.4282 XXZZ=            -23.5140 YYZZ=            -23.5140
 XXYZ=             -0.7837 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 4.044271332729D+01 E-N=-2.729731614195D+02  KE= 8.236808866644D+01
 Symmetry A'   KE= 7.822526436742D+01
 Symmetry A"   KE= 4.142824299020D+00
 1\1\GINC-CX1-27-1-2\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\11-Dec-2
 014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul
 trafine scf=conver=9\\ZA NH3BH3 OPTI\\0,1\H,-0.0000000019,0.9506713872
 ,-1.0931268516\H,0.8233055729,-0.4753356919,-1.0931268516\H,-0.8233055
 71,-0.4753356953,-1.0931268516\H,0.0000000024,-1.170719297,1.244858297
 9\H,1.0138726508,0.5853596506,1.2448582979\H,-1.0138726531,0.585359646
 5,1.2448582979\N,0.,0.,-0.7277421517\B,0.,0.,0.9399689193\\Version=ES6
 4L-G09RevD.01\State=1-A1\HF=-83.2246891\RMSD=2.841e-10\RMSF=1.227e-06\
 Dipole=0.,0.,-2.1893032\Quadrupole=0.1325481,0.1325481,-0.2650962,0.,0
 .,0.\PG=C03V [C3(B1N1),3SGV(H2)]\\@

 A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD
 TREE FALLING THROUGH A HOUSING PROJECT.
 - AN IBM MANAGER IN EAST FISHKILL, NEW YORK
   AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985.
 Job cpu time:       0 days  0 hours  1 minutes 26.1 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      2 Scr=      2
 Normal termination of Gaussian 09 at Thu Dec 11 18:01:14 2014.