View source for File1NH3BH3

 Entering Link 1 = C:\G09W\l1.exe PID=      6856.
  
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 Cite this work as:
 Gaussian 09, Revision C.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
 
 ******************************************
 Gaussian 09:  EM64W-G09RevC.01 23-Sep-2011
                22-Feb-2013 
 ******************************************
 %chk=\\ic.ac.uk\homes\ka1510\3RDYEARLAB\NH3BH3 Optimization 3-21G.chk
 -----------------------------------
 # opt b3lyp/3-21g geom=connectivity
 -----------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ------------------------
 NH3BH3 Optimizaton 3-21G
 ------------------------
 Charge =  0 Multiplicity = 1
 Symbolic Z-Matrix:
 H                    -1.1042   -0.4278    0. 
 H                    -1.10443  -1.99507  -0.90492 
 H                    -1.10449  -1.99511   0.90486 
 H                     1.18666  -2.51741   0.00006 
 H                     1.18618  -0.95019  -0.90498 
 H                     1.1862   -0.9501    0.90492 
 N                    -0.70909  -1.47273   0. 
 B                     0.79116  -1.47273   0. 
 

 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)                  1.117          estimate D2E/DX2                !
 ! R5    R(5,8)                  1.1172         estimate D2E/DX2                !
 ! R6    R(6,8)                  1.1172         estimate D2E/DX2                !
 ! R7    R(7,8)                  1.5003         estimate D2E/DX2                !
 ! A1    A(1,7,2)              108.191          estimate D2E/DX2                !
 ! A2    A(1,7,3)              108.1922         estimate D2E/DX2                !
 ! A3    A(1,7,8)              110.7128         estimate D2E/DX2                !
 ! A4    A(2,7,3)              108.193          estimate D2E/DX2                !
 ! A5    A(2,7,8)              110.7248         estimate D2E/DX2                !
 ! A6    A(3,7,8)              110.7282         estimate D2E/DX2                !
 ! A7    A(4,8,5)              108.1971         estimate D2E/DX2                !
 ! A8    A(4,8,6)              108.1957         estimate D2E/DX2                !
 ! A9    A(4,8,7)              110.7359         estimate D2E/DX2                !
 ! A10   A(5,8,6)              108.1987         estimate D2E/DX2                !
 ! A11   A(5,8,7)              110.7071         estimate D2E/DX2                !
 ! A12   A(6,8,7)              110.7081         estimate D2E/DX2                !
 ! D1    D(1,7,8,4)            179.9967         estimate D2E/DX2                !
 ! D2    D(1,7,8,5)            -59.9975         estimate D2E/DX2                !
 ! D3    D(1,7,8,6)             59.992          estimate D2E/DX2                !
 ! D4    D(2,7,8,4)            -60.0088         estimate D2E/DX2                !
 ! D5    D(2,7,8,5)             59.997          estimate D2E/DX2                !
 ! D6    D(2,7,8,6)            179.9866         estimate D2E/DX2                !
 ! D7    D(3,7,8,4)             59.9984         estimate D2E/DX2                !
 ! D8    D(3,7,8,5)           -179.9958         estimate D2E/DX2                !
 ! D9    D(3,7,8,6)            -60.0063         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       -1.104205   -0.427796    0.000000
      2          1           0       -1.104427   -1.995069   -0.904922
      3          1           0       -1.104486   -1.995114    0.904863
      4          1           0        1.186659   -2.517406    0.000060
      5          1           0        1.186181   -0.950185   -0.904978
      6          1           0        1.186199   -0.950103    0.904921
      7          7           0       -0.709091   -1.472727    0.000000
      8          5           0        0.791159   -1.472727    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.809759   0.000000
     3  H    1.809769   1.809785   0.000000
     4  H    3.100730   2.518115   2.518095   0.000000
     5  H    2.517488   2.517671   3.100735   1.809772   0.000000
     6  H    2.517466   3.100718   2.517794   1.809755   1.809899
     7  N    1.117137   1.117146   1.117140   2.164537   2.164276
     8  B    2.164321   2.164479   2.164517   1.117038   1.117174
                    6          7          8
     6  H    0.000000
     7  N    2.164288   0.000000
     8  B    1.117173   1.500250   0.000000
 Stoichiometry    BH6N
 Framework group  C1[X(BH6N)]
 Deg. of freedom    18
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.061861    0.077248    1.042048
      2          1           0       -1.062108    0.863819   -0.587840
      3          1           0       -1.062162   -0.941016   -0.454080
      4          1           0        1.228973   -0.077301   -1.041871
      5          1           0        1.228515    0.941131    0.454148
      6          1           0        1.228538   -0.863809    0.588043
      7          7           0       -0.666762   -0.000007   -0.000029
      8          5           0        0.833488   -0.000005   -0.000050
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     76.5501021     20.0984297     20.0981220
 Standard basis: 3-21G (6D, 7F)
 There are    30 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    30 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        41.7274192595 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T  NBF=    30
 NBsUse=    30 1.00D-06 NBFU=    30
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state of the initial guess is 1-A.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 ints in memory in canonical form, NReq=1053846.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -82.7275759525     A.U. after   11 cycles
             Convg  =    0.8080D-08             -V/T =  2.0093

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -14.35941  -6.57967  -0.93041  -0.53189  -0.53189
 Alpha  occ. eigenvalues --   -0.52331  -0.36500  -0.25476  -0.25475
 Alpha virt. eigenvalues --    0.01494   0.08232   0.08232   0.23579   0.26592
 Alpha virt. eigenvalues --    0.26595   0.40663   0.48674   0.48674   0.57699
 Alpha virt. eigenvalues --    0.78980   0.88084   0.91088   0.91091   1.15436
 Alpha virt. eigenvalues --    1.15441   1.25621   1.30371   1.30373   1.36073
 Alpha virt. eigenvalues --    2.46138
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  H    0.458538  -0.021953  -0.021953   0.003873  -0.003827  -0.003829
     2  H   -0.021953   0.458578  -0.021955  -0.003822  -0.003827   0.003875
     3  H   -0.021953  -0.021955   0.458576  -0.003823   0.003875  -0.003825
     4  H    0.003873  -0.003822  -0.003823   0.636630  -0.026154  -0.026153
     5  H   -0.003827  -0.003827   0.003875  -0.026154   0.636781  -0.026152
     6  H   -0.003829   0.003875  -0.003825  -0.026153  -0.026152   0.636771
     7  N    0.299553   0.299516   0.299514  -0.023566  -0.023591  -0.023590
     8  B   -0.038556  -0.038536  -0.038529   0.434049   0.434017   0.434019
              7          8
     1  H    0.299553  -0.038556
     2  H    0.299516  -0.038536
     3  H    0.299514  -0.038529
     4  H   -0.023566   0.434049
     5  H   -0.023591   0.434017
     6  H   -0.023590   0.434019
     7  N    6.690926   0.156836
     8  B    0.156836   3.992233
 Mulliken atomic charges:
              1
     1  H    0.328157
     2  H    0.328125
     3  H    0.328121
     4  H    0.008967
     5  H    0.008878
     6  H    0.008882
     7  N   -0.675596
     8  B   -0.335533
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     7  N    0.308806
     8  B   -0.308806
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=            109.8113
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -5.9188    Y=              0.0000    Z=             -0.0001  Tot=              5.9188
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -16.2132   YY=            -15.1924   ZZ=            -15.1921
   XY=              0.0000   XZ=             -0.0003   YZ=              0.0001
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.6807   YY=              0.3402   ZZ=              0.3405
   XY=              0.0000   XZ=             -0.0003   YZ=              0.0001
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -16.8529  YYY=             -0.3966  ZZZ=              1.7569  XYY=             -7.8037
  XXY=             -0.0002  XXZ=             -0.0010  XZZ=             -7.8031  YZZ=              0.3966
  YYZ=             -1.7576  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -96.0314 YYYY=            -31.5525 ZZZZ=            -31.5486 XXXY=              0.0003
 XXXZ=              0.0004 YYYX=              0.2831 YYYZ=              0.0000 ZZZX=             -1.2568
 ZZZY=              0.0002 XXYY=            -20.6832 XXZZ=            -20.6834 YYZZ=            -10.5171
 XXYZ=              0.0001 YYXZ=              1.2553 ZZXY=             -0.2834
 N-N= 4.172741925952D+01 E-N=-2.745381391377D+02  KE= 8.196326790362D+01
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        1           0.013353188   -0.049612809   -0.000006508
      2        1           0.013369984    0.024795957    0.042960681
      3        1           0.013366737    0.024794709   -0.042959339
      4        1           0.012995634   -0.053943483    0.000005509
      5        1           0.012977380    0.026935154   -0.046642076
      6        1           0.012961095    0.026939106    0.046638378
      7        7          -0.102345031    0.000003653   -0.000002071
      8        5           0.023321013    0.000087713    0.000005425
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.102345031 RMS     0.034249889

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.062255122 RMS     0.027555024
 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   0.05926   0.05926   0.05928   0.05929
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.31852   0.31852   0.31855   0.31856
     Eigenvalues ---    0.31856   0.31866   0.32351
 RFO step:  Lambda=-5.73350765D-02 EMin= 8.94965559D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.759
 Iteration  1 RMS(Cart)=  0.06209193 RMS(Int)=  0.00091617
 Iteration  2 RMS(Cart)=  0.00130734 RMS(Int)=  0.00015784
 Iteration  3 RMS(Cart)=  0.00000096 RMS(Int)=  0.00015784
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.11108  -0.05113   0.00000  -0.10319  -0.10319   2.00789
    R2        2.11110  -0.05113   0.00000  -0.10319  -0.10319   2.00791
    R3        2.11109  -0.05112   0.00000  -0.10317  -0.10317   2.00791
    R4        2.11090   0.05505   0.00000   0.11108   0.11108   2.22197
    R5        2.11115   0.05497   0.00000   0.11096   0.11096   2.22211
    R6        2.11115   0.05496   0.00000   0.11094   0.11094   2.22209
    R7        2.83506   0.06226   0.00000   0.12401   0.12401   2.95908
    A1        1.88829  -0.00533   0.00000  -0.01860  -0.01875   1.86954
    A2        1.88831  -0.00533   0.00000  -0.01859  -0.01873   1.86958
    A3        1.93230   0.00511   0.00000   0.01783   0.01767   1.94998
    A4        1.88832  -0.00533   0.00000  -0.01861  -0.01876   1.86957
    A5        1.93251   0.00510   0.00000   0.01779   0.01763   1.95014
    A6        1.93257   0.00509   0.00000   0.01778   0.01763   1.95020
    A7        1.88840   0.00731   0.00000   0.02550   0.02519   1.91359
    A8        1.88837   0.00731   0.00000   0.02552   0.02521   1.91358
    A9        1.93271  -0.00702   0.00000  -0.02453  -0.02484   1.90787
   A10        1.88842   0.00729   0.00000   0.02545   0.02514   1.91357
   A11        1.93220  -0.00696   0.00000  -0.02430  -0.02460   1.90760
   A12        1.93222  -0.00698   0.00000  -0.02435  -0.02466   1.90756
    D1        3.14154   0.00000   0.00000   0.00000   0.00000   3.14154
    D2       -1.04715   0.00000   0.00000  -0.00002  -0.00002  -1.04717
    D3        1.04706   0.00001   0.00000   0.00003   0.00003   1.04709
    D4       -1.04735   0.00000   0.00000   0.00001   0.00001  -1.04734
    D5        1.04715   0.00000   0.00000  -0.00001  -0.00001   1.04713
    D6        3.14136   0.00001   0.00000   0.00004   0.00004   3.14140
    D7        1.04717   0.00000   0.00000  -0.00002  -0.00002   1.04715
    D8       -3.14152  -0.00001   0.00000  -0.00004  -0.00004  -3.14156
    D9       -1.04731   0.00000   0.00000   0.00001   0.00001  -1.04729
         Item               Value     Threshold  Converged?
 Maximum Force            0.062255     0.000450     NO 
 RMS     Force            0.027555     0.000300     NO 
 Maximum Displacement     0.122663     0.001800     NO 
 RMS     Displacement     0.061597     0.001200     NO 
 Predicted change in Energy=-2.957755D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.133484   -0.485670   -0.000001
      2          1           0       -1.133621   -1.966157   -0.854805
      3          1           0       -1.133665   -1.966207    0.854763
      4          1           0        1.214626   -2.582317    0.000059
      5          1           0        1.214302   -0.917736   -0.961133
      6          1           0        1.214266   -0.917647    0.961066
      7          7           0       -0.740154   -1.472718    0.000002
      8          5           0        0.825721   -1.472677   -0.000007
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.709541   0.000000
     3  H    1.709564   1.709568   0.000000
     4  H    3.147943   2.573851   2.573825   0.000000
     5  H    2.573433   2.573564   3.147970   1.922165   0.000000
     6  H    2.573361   3.147910   2.573628   1.922151   1.922199
     7  N    1.062531   1.062541   1.062543   2.247749   2.247595
     8  B    2.193779   2.193906   2.193945   1.175818   1.175891
                    6          7          8
     6  H    0.000000
     7  N    2.247556   0.000000
     8  B    1.175878   1.565875   0.000000
 Stoichiometry    BH6N
 Framework group  C1[X(BH6N)]
 Deg. of freedom    18
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.088449    0.249535    0.954977
      2          1           0       -1.088629    0.702293   -0.693520
      3          1           0       -1.088683   -0.951754   -0.261376
      4          1           0        1.259592   -0.280605   -1.073619
      5          1           0        1.259329    1.070183    0.293894
      6          1           0        1.259282   -0.789554    0.779927
      7          7           0       -0.695151   -0.000007   -0.000020
      8          5           0        0.870724   -0.000010   -0.000029
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     75.7790444     18.8418933     18.8417793
 Standard basis: 3-21G (6D, 7F)
 There are    30 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    30 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        41.0919965713 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T  NBF=    30
 NBsUse=    30 1.00D-06 NBFU=    30
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 ints in memory in canonical form, NReq=1053846.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -82.7580501293     A.U. after   13 cycles
             Convg  =    0.1481D-08             -V/T =  2.0105
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        1           0.009053399   -0.020115646    0.000006091
      2        1           0.009062705    0.010056283    0.017427248
      3        1           0.009062939    0.010064446   -0.017420028
      4        1           0.001092495   -0.019445342    0.000005336
      5        1           0.001091351    0.009707158   -0.016809493
      6        1           0.001109775    0.009709536    0.016814482
      7        7          -0.057416648   -0.000010649   -0.000014042
      8        5           0.026943984    0.000034215   -0.000009594
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.057416648 RMS     0.016606525

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.030237605 RMS     0.011404606
 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= -3.05D-02 DEPred=-2.96D-02 R= 1.03D+00
 SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01
 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00895   0.05748   0.05749   0.06178   0.06180
     Eigenvalues ---    0.15194   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16306   0.28712   0.31852   0.31855   0.31856
     Eigenvalues ---    0.31861   0.32070   0.34277
 RFO step:  Lambda=-2.63685476D-03 EMin= 8.94965559D-03
 Quartic linear search produced a step of  0.69882.
 Iteration  1 RMS(Cart)=  0.04304528 RMS(Int)=  0.00184817
 Iteration  2 RMS(Cart)=  0.00180676 RMS(Int)=  0.00084978
 Iteration  3 RMS(Cart)=  0.00000532 RMS(Int)=  0.00084976
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00084976
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.00789  -0.02204  -0.07211  -0.01313  -0.08524   1.92265
    R2        2.00791  -0.02204  -0.07211  -0.01317  -0.08528   1.92263
    R3        2.00791  -0.02204  -0.07210  -0.01318  -0.08528   1.92264
    R4        2.22197   0.01871   0.07762  -0.01239   0.06523   2.28721
    R5        2.22211   0.01868   0.07754  -0.01240   0.06514   2.28725
    R6        2.22209   0.01869   0.07752  -0.01231   0.06522   2.28731
    R7        2.95908   0.03024   0.08666   0.03345   0.12011   3.07919
    A1        1.86954   0.00097  -0.01310   0.03165   0.01832   1.88786
    A2        1.86958   0.00096  -0.01309   0.03151   0.01818   1.88776
    A3        1.94998  -0.00089   0.01235  -0.02921  -0.01711   1.93287
    A4        1.86957   0.00097  -0.01311   0.03162   0.01828   1.88785
    A5        1.95014  -0.00090   0.01232  -0.02929  -0.01721   1.93293
    A6        1.95020  -0.00090   0.01232  -0.02929  -0.01722   1.93298
    A7        1.91359   0.00599   0.01760   0.03426   0.04991   1.96350
    A8        1.91358   0.00598   0.01762   0.03410   0.04978   1.96336
    A9        1.90787  -0.00605  -0.01736  -0.03453  -0.05358   1.85429
   A10        1.91357   0.00597   0.01757   0.03415   0.04979   1.96336
   A11        1.90760  -0.00602  -0.01719  -0.03447  -0.05335   1.85425
   A12        1.90756  -0.00600  -0.01723  -0.03417  -0.05309   1.85447
    D1        3.14154   0.00000   0.00000  -0.00004  -0.00004   3.14150
    D2       -1.04717   0.00000  -0.00001  -0.00007  -0.00008  -1.04725
    D3        1.04709   0.00000   0.00002   0.00000   0.00002   1.04711
    D4       -1.04734   0.00000   0.00001   0.00006   0.00006  -1.04728
    D5        1.04713   0.00000  -0.00001   0.00002   0.00002   1.04715
    D6        3.14140   0.00000   0.00003   0.00010   0.00012   3.14152
    D7        1.04715   0.00000  -0.00001   0.00005   0.00003   1.04719
    D8       -3.14156   0.00000  -0.00003   0.00002  -0.00001  -3.14156
    D9       -1.04729   0.00000   0.00001   0.00009   0.00009  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.030238     0.000450     NO 
 RMS     Force            0.011405     0.000300     NO 
 Maximum Displacement     0.098801     0.001800     NO 
 RMS     Displacement     0.043290     0.001200     NO 
 Predicted change in Energy=-7.275042D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.125984   -0.521285   -0.000006
      2          1           0       -1.125918   -1.948433   -0.824016
      3          1           0       -1.126014   -1.948411    0.823924
      4          1           0        1.202535   -2.634600    0.000091
      5          1           0        1.202399   -0.891561   -1.006360
      6          1           0        1.202605   -0.891521    1.006330
      7          7           0       -0.765535   -1.472718   -0.000032
      8          5           0        0.863902   -1.472601    0.000014
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.647952   0.000000
     3  H    1.647893   1.647940   0.000000
     4  H    3.144536   2.563527   2.563532   0.000000
     5  H    2.563440   2.563453   3.144580   2.012742   0.000000
     6  H    2.563614   3.144718   2.563739   2.012670   2.012690
     7  N    1.017422   1.017414   1.017415   2.285448   2.285433
     8  B    2.205595   2.205635   2.205672   1.210337   1.210363
                    6          7          8
     6  H    0.000000
     7  N    2.285636   0.000000
     8  B    1.210390   1.629437   0.000000
 Stoichiometry    BH6N
 Framework group  C1[X(BH6N)]
 Deg. of freedom    18
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.080927    0.691718    0.653304
      2          1           0       -1.081014    0.219881   -0.925656
      3          1           0       -1.081039   -0.911567    0.272481
      4          1           0        1.247418   -0.844889   -0.797818
      5          1           0        1.247382    1.113396   -0.332791
      6          1           0        1.247675   -0.268474    1.130546
      7          7           0       -0.720557   -0.000007    0.000006
      8          5           0        0.908880   -0.000004   -0.000023
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     74.1070461     18.0446009     18.0445648
 Standard basis: 3-21G (6D, 7F)
 There are    30 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    30 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        40.8037512973 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T  NBF=    30
 NBsUse=    30 1.00D-06 NBFU=    30
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 ints in memory in canonical form, NReq=1053846.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -82.7654888131     A.U. after   12 cycles
             Convg  =    0.8963D-08             -V/T =  2.0100
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        1          -0.001585113    0.010131335   -0.000004849
      2        1          -0.001590271   -0.005076289   -0.008785523
      3        1          -0.001591307   -0.005084363    0.008778283
      4        1          -0.000444234   -0.001405103   -0.000004484
      5        1          -0.000444355    0.000699285   -0.001209306
      6        1          -0.000475538    0.000693555    0.001206779
      7        7          -0.008394666    0.000029331    0.000021187
      8        5           0.014525485    0.000012248   -0.000002087
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014525485 RMS     0.005016749

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.013161357 RMS     0.004267933
 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= -7.44D-03 DEPred=-7.28D-03 R= 1.02D+00
 SS=  1.41D+00  RLast= 2.59D-01 DXNew= 8.4853D-01 7.7572D-01
 Trust test= 1.02D+00 RLast= 2.59D-01 DXMaxT set to 7.76D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00895   0.05922   0.05923   0.06717   0.06718
     Eigenvalues ---    0.13476   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16308   0.25265   0.31852   0.31855   0.31856
     Eigenvalues ---    0.31861   0.32757   0.43534
 RFO step:  Lambda=-1.56121643D-03 EMin= 8.94965557D-03
 Quartic linear search produced a step of -0.01449.
 Iteration  1 RMS(Cart)=  0.01364839 RMS(Int)=  0.00012944
 Iteration  2 RMS(Cart)=  0.00016958 RMS(Int)=  0.00003907
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00003907
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92265   0.01004   0.00124   0.01965   0.02089   1.94354
    R2        1.92263   0.01005   0.00124   0.01969   0.02093   1.94356
    R3        1.92264   0.01005   0.00124   0.01969   0.02093   1.94356
    R4        2.28721   0.00123  -0.00095   0.01361   0.01266   2.29987
    R5        2.28725   0.00122  -0.00094   0.01357   0.01263   2.29988
    R6        2.28731   0.00120  -0.00094   0.01353   0.01259   2.29989
    R7        3.07919   0.01316  -0.00174   0.05370   0.05196   3.13115
    A1        1.88786   0.00202  -0.00027   0.01243   0.01210   1.89996
    A2        1.88776   0.00203  -0.00026   0.01249   0.01216   1.89992
    A3        1.93287  -0.00194   0.00025  -0.01187  -0.01169   1.92118
    A4        1.88785   0.00202  -0.00026   0.01237   0.01204   1.89989
    A5        1.93293  -0.00193   0.00025  -0.01189  -0.01171   1.92122
    A6        1.93298  -0.00193   0.00025  -0.01189  -0.01171   1.92128
    A7        1.96350   0.00093  -0.00072   0.01017   0.00939   1.97289
    A8        1.96336   0.00094  -0.00072   0.01022   0.00944   1.97280
    A9        1.85429  -0.00106   0.00078  -0.01166  -0.01093   1.84337
   A10        1.96336   0.00094  -0.00072   0.01023   0.00945   1.97281
   A11        1.85425  -0.00106   0.00077  -0.01158  -0.01085   1.84340
   A12        1.85447  -0.00111   0.00077  -0.01188  -0.01116   1.84331
    D1        3.14150   0.00000   0.00000   0.00001   0.00001   3.14151
    D2       -1.04725   0.00000   0.00000   0.00006   0.00006  -1.04719
    D3        1.04711   0.00000   0.00000   0.00006   0.00006   1.04717
    D4       -1.04728   0.00000   0.00000   0.00001   0.00001  -1.04727
    D5        1.04715   0.00000   0.00000   0.00006   0.00006   1.04722
    D6        3.14152   0.00000   0.00000   0.00006   0.00006   3.14158
    D7        1.04719  -0.00001   0.00000  -0.00007  -0.00007   1.04711
    D8       -3.14156   0.00000   0.00000  -0.00002  -0.00002  -3.14159
    D9       -1.04720   0.00000   0.00000  -0.00003  -0.00003  -1.04723
         Item               Value     Threshold  Converged?
 Maximum Force            0.013161     0.000450     NO 
 RMS     Force            0.004268     0.000300     NO 
 Maximum Displacement     0.028544     0.001800     NO 
 RMS     Displacement     0.013592     0.001200     NO 
 Predicted change in Energy=-7.859081D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.131004   -0.506721    0.000000
      2          1           0       -1.130987   -1.955710   -0.836564
      3          1           0       -1.131015   -1.955693    0.836548
      4          1           0        1.206705   -2.644694    0.000059
      5          1           0        1.206641   -0.886526   -1.015105
      6          1           0        1.206567   -0.886490    1.015046
      7          7           0       -0.777924   -1.472690   -0.000008
      8          5           0        0.879007   -1.472603   -0.000033
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.673143   0.000000
     3  H    1.673120   1.673112   0.000000
     4  H    3.167935   2.576711   2.576698   0.000000
     5  H    2.576679   2.576730   3.168024   2.030201   0.000000
     6  H    2.576583   3.167941   2.576693   2.030143   2.030152
     7  N    1.028475   1.028488   1.028490   2.304852   2.304888
     8  B    2.230038   2.230079   2.230119   1.217039   1.217046
                    6          7          8
     6  H    0.000000
     7  N    2.304814   0.000000
     8  B    1.217050   1.656931   0.000000
 Stoichiometry    BH6N
 Framework group  C1[X(BH6N)]
 Deg. of freedom    18
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.085193    0.901930    0.345931
      2          1           0       -1.085252   -0.151377   -0.954051
      3          1           0       -1.085306   -0.750522    0.608104
      4          1           0        1.252384   -1.094419   -0.419666
      5          1           0        1.252444    0.910688   -0.737882
      6          1           0        1.252339    0.183700    1.157640
      7          7           0       -0.732172    0.000006   -0.000004
      8          5           0        0.924758   -0.000009   -0.000010
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     72.4549891     17.6051856     17.6051026
 Standard basis: 3-21G (6D, 7F)
 There are    30 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    30 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        40.3500145111 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T  NBF=    30
 NBsUse=    30 1.00D-06 NBFU=    30
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 ints in memory in canonical form, NReq=1053846.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -82.7664090640     A.U. after   12 cycles
             Convg  =    0.6376D-08             -V/T =  2.0112
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        1           0.000471682    0.000202419   -0.000003945
      2        1           0.000477561   -0.000098732   -0.000179093
      3        1           0.000482673   -0.000102423    0.000176101
      4        1          -0.000871259    0.001765137    0.000002877
      5        1          -0.000887468   -0.000883779    0.001530372
      6        1          -0.000895582   -0.000880404   -0.001530570
      7        7          -0.007340793    0.000003878   -0.000006525
      8        5           0.008563187   -0.000006096    0.000010783
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008563187 RMS     0.002412889

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005908877 RMS     0.001322860
 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= -9.20D-04 DEPred=-7.86D-04 R= 1.17D+00
 SS=  1.41D+00  RLast= 7.73D-02 DXNew= 1.3046D+00 2.3177D-01
 Trust test= 1.17D+00 RLast= 7.73D-02 DXMaxT set to 7.76D-01
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00895   0.06041   0.06041   0.06825   0.06826
     Eigenvalues ---    0.10706   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16263   0.22137   0.31852   0.31855   0.31856
     Eigenvalues ---    0.31861   0.37026   0.44281
 RFO step:  Lambda=-2.03794044D-04 EMin= 8.94965706D-03
 Quartic linear search produced a step of  0.25380.
 Iteration  1 RMS(Cart)=  0.00570578 RMS(Int)=  0.00004697
 Iteration  2 RMS(Cart)=  0.00003753 RMS(Int)=  0.00003453
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003453
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.94354   0.00003   0.00530  -0.00589  -0.00059   1.94295
    R2        1.94356   0.00003   0.00531  -0.00591  -0.00059   1.94297
    R3        1.94356   0.00003   0.00531  -0.00590  -0.00059   1.94297
    R4        2.29987  -0.00193   0.00321  -0.00504  -0.00182   2.29805
    R5        2.29988  -0.00194   0.00321  -0.00507  -0.00187   2.29802
    R6        2.29989  -0.00194   0.00319  -0.00508  -0.00189   2.29800
    R7        3.13115   0.00591   0.01319   0.02487   0.03805   3.16920
    A1        1.89996   0.00050   0.00307   0.00325   0.00629   1.90625
    A2        1.89992   0.00050   0.00309   0.00328   0.00633   1.90625
    A3        1.92118  -0.00049  -0.00297  -0.00318  -0.00618   1.91499
    A4        1.89989   0.00051   0.00306   0.00333   0.00635   1.90624
    A5        1.92122  -0.00049  -0.00297  -0.00316  -0.00617   1.91505
    A6        1.92128  -0.00050  -0.00297  -0.00330  -0.00631   1.91497
    A7        1.97289   0.00042   0.00238   0.00442   0.00673   1.97963
    A8        1.97280   0.00043   0.00240   0.00444   0.00677   1.97957
    A9        1.84337  -0.00048  -0.00277  -0.00507  -0.00790   1.83547
   A10        1.97281   0.00043   0.00240   0.00444   0.00677   1.97957
   A11        1.84340  -0.00051  -0.00275  -0.00533  -0.00814   1.83526
   A12        1.84331  -0.00052  -0.00283  -0.00533  -0.00823   1.83509
    D1        3.14151   0.00000   0.00000  -0.00010  -0.00010   3.14141
    D2       -1.04719   0.00000   0.00002  -0.00008  -0.00006  -1.04726
    D3        1.04717   0.00000   0.00001  -0.00015  -0.00014   1.04703
    D4       -1.04727   0.00000   0.00000  -0.00009  -0.00009  -1.04736
    D5        1.04722   0.00000   0.00002  -0.00007  -0.00005   1.04717
    D6        3.14158   0.00000   0.00002  -0.00014  -0.00013   3.14145
    D7        1.04711   0.00000  -0.00002  -0.00006  -0.00008   1.04703
    D8       -3.14159   0.00000  -0.00001  -0.00004  -0.00004   3.14156
    D9       -1.04723   0.00000  -0.00001  -0.00011  -0.00012  -1.04734
         Item               Value     Threshold  Converged?
 Maximum Force            0.005909     0.000450     NO 
 RMS     Force            0.001323     0.000300     NO 
 Maximum Displacement     0.021595     0.001800     NO 
 RMS     Displacement     0.005691     0.001200     NO 
 Predicted change in Energy=-1.328426D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.133581   -0.504809    0.000050
      2          1           0       -1.133639   -1.956559   -0.838218
      3          1           0       -1.133543   -1.956646    0.838170
      4          1           0        1.208555   -2.646386    0.000097
      5          1           0        1.208293   -0.885759   -1.016559
      6          1           0        1.208104   -0.885641    1.016463
      7          7           0       -0.786633   -1.472668   -0.000020
      8          5           0        0.890434   -1.472660   -0.000039
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.676386   0.000000
     3  H    1.676388   1.676389   0.000000
     4  H    3.173634   2.581571   2.581382   0.000000
     5  H    2.581277   2.581290   3.173486   2.033076   0.000000
     6  H    2.581011   3.173400   2.581115   2.033033   2.033022
     7  N    1.028165   1.028173   1.028176   2.314820   2.314636
     8  B    2.243518   2.243563   2.243507   1.216073   1.216059
                    6          7          8
     6  H    0.000000
     7  N    2.314479   0.000000
     8  B    1.216051   1.677067   0.000000
 Stoichiometry    BH6N
 Framework group  C1[X(BH6N)]
 Deg. of freedom    18
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.087473    0.873441    0.416905
      2          1           0       -1.087508   -0.075698   -0.964908
      3          1           0       -1.087437   -0.797815    0.547980
      4          1           0        1.254678   -1.059332   -0.505414
      5          1           0        1.254418    0.967501   -0.664617
      6          1           0        1.254200    0.091965    1.170217
      7          7           0       -0.740518   -0.000011   -0.000019
      8          5           0        0.936549    0.000004   -0.000006
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     72.2189201     17.3305817     17.3305015
 Standard basis: 3-21G (6D, 7F)
 There are    30 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    30 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        40.1766063029 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T  NBF=    30
 NBsUse=    30 1.00D-06 NBFU=    30
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 ints in memory in canonical form, NReq=1053846.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -82.7665843438     A.U. after    9 cycles
             Convg  =    0.4059D-08             -V/T =  2.0114
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        1           0.000188435   -0.000174651    0.000004808
      2        1           0.000187684    0.000088243    0.000153792
      3        1           0.000176641    0.000083594   -0.000153709
      4        1          -0.000536602    0.001653146   -0.000007090
      5        1          -0.000516933   -0.000820540    0.001418530
      6        1          -0.000516770   -0.000818874   -0.001426463
      7        7          -0.002088552   -0.000013894   -0.000017284
      8        5           0.003106097    0.000002977    0.000027417
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003106097 RMS     0.000982168

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001735654 RMS     0.000642828
 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= -1.75D-04 DEPred=-1.33D-04 R= 1.32D+00
 SS=  1.41D+00  RLast= 4.50D-02 DXNew= 1.3046D+00 1.3512D-01
 Trust test= 1.32D+00 RLast= 4.50D-02 DXMaxT set to 7.76D-01
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00895   0.06104   0.06105   0.06904   0.06906
     Eigenvalues ---    0.09034   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16235   0.20579   0.31852   0.31855   0.31856
     Eigenvalues ---    0.31861   0.32896   0.46068
 RFO step:  Lambda=-2.40392235D-05 EMin= 8.94960510D-03
 Quartic linear search produced a step of  0.40001.
 Iteration  1 RMS(Cart)=  0.00252879 RMS(Int)=  0.00001221
 Iteration  2 RMS(Cart)=  0.00000342 RMS(Int)=  0.00001173
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001173
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.94295  -0.00023  -0.00023  -0.00020  -0.00044   1.94251
    R2        1.94297  -0.00023  -0.00024  -0.00021  -0.00045   1.94252
    R3        1.94297  -0.00022  -0.00024  -0.00018  -0.00041   1.94256
    R4        2.29805  -0.00174  -0.00073  -0.00483  -0.00556   2.29248
    R5        2.29802  -0.00172  -0.00075  -0.00474  -0.00549   2.29253
    R6        2.29800  -0.00172  -0.00076  -0.00478  -0.00553   2.29247
    R7        3.16920   0.00154   0.01522  -0.00022   0.01500   3.18419
    A1        1.90625   0.00012   0.00251  -0.00030   0.00221   1.90846
    A2        1.90625   0.00011   0.00253  -0.00037   0.00215   1.90839
    A3        1.91499  -0.00012  -0.00247   0.00028  -0.00221   1.91279
    A4        1.90624   0.00011   0.00254  -0.00039   0.00213   1.90837
    A5        1.91505  -0.00011  -0.00247   0.00034  -0.00214   1.91291
    A6        1.91497  -0.00010  -0.00252   0.00043  -0.00210   1.91287
    A7        1.97963   0.00008   0.00269  -0.00050   0.00216   1.98179
    A8        1.97957   0.00009   0.00271  -0.00035   0.00233   1.98191
    A9        1.83547  -0.00013  -0.00316   0.00028  -0.00290   1.83256
   A10        1.97957   0.00008   0.00271  -0.00046   0.00222   1.98179
   A11        1.83526  -0.00010  -0.00326   0.00056  -0.00271   1.83255
   A12        1.83509  -0.00008  -0.00329   0.00075  -0.00256   1.83252
    D1        3.14141   0.00000  -0.00004  -0.00005  -0.00009   3.14132
    D2       -1.04726  -0.00001  -0.00003  -0.00022  -0.00025  -1.04751
    D3        1.04703   0.00000  -0.00006  -0.00013  -0.00019   1.04684
    D4       -1.04736   0.00000  -0.00004  -0.00003  -0.00006  -1.04742
    D5        1.04717   0.00000  -0.00002  -0.00020  -0.00022   1.04694
    D6        3.14145   0.00000  -0.00005  -0.00011  -0.00016   3.14129
    D7        1.04703   0.00000  -0.00003  -0.00003  -0.00006   1.04697
    D8        3.14156   0.00000  -0.00002  -0.00021  -0.00022   3.14133
    D9       -1.04734   0.00000  -0.00005  -0.00012  -0.00016  -1.04751
         Item               Value     Threshold  Converged?
 Maximum Force            0.001736     0.000450     NO 
 RMS     Force            0.000643     0.000300     NO 
 Maximum Displacement     0.008776     0.001800     NO 
 RMS     Displacement     0.002530     0.001200     NO 
 Predicted change in Energy=-2.689186D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.134707   -0.504308    0.000143
      2          1           0       -1.134732   -1.956790   -0.838720
      3          1           0       -1.134732   -1.957022    0.838565
      4          1           0        1.209085   -2.644394    0.000129
      5          1           0        1.209004   -0.886807   -1.014893
      6          1           0        1.208918   -0.886504    1.014732
      7          7           0       -0.789925   -1.472696   -0.000024
      8          5           0        0.895078   -1.472607    0.000012
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.677317   0.000000
     3  H    1.677298   1.677285   0.000000
     4  H    3.173851   2.582623   2.582428   0.000000
     5  H    2.582554   2.582440   3.173920   2.029626   0.000000
     6  H    2.582256   3.173876   2.582584   2.029679   2.029625
     7  N    1.027934   1.027935   1.027957   2.317092   2.317098
     8  B    2.248918   2.249007   2.248991   1.213130   1.213154
                    6          7          8
     6  H    0.000000
     7  N    2.317051   0.000000
     8  B    1.213124   1.685003   0.000000
 Stoichiometry    BH6N
 Framework group  C1[X(BH6N)]
 Deg. of freedom    18
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.088467    0.870331   -0.424669
      2          1           0       -1.088585   -0.802923   -0.541357
      3          1           0       -1.088578   -0.067362    0.966036
      4          1           0        1.255193   -1.052998    0.514157
      5          1           0        1.255216    0.081200   -1.168988
      6          1           0        1.255140    0.971802    0.654801
      7          7           0       -0.743745   -0.000003   -0.000011
      8          5           0        0.941259   -0.000006    0.000020
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     72.3309550     17.2292299     17.2291087
 Standard basis: 3-21G (6D, 7F)
 There are    30 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    30 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        40.1292954501 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T  NBF=    30
 NBsUse=    30 1.00D-06 NBFU=    30
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 ints in memory in canonical form, NReq=1053846.
 SCF Done:  E(RB3LYP) =  -82.7666162472     A.U. after    9 cycles
             Convg  =    0.2279D-08             -V/T =  2.0114
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        1           0.000070229   -0.000216514   -0.000009874
      2        1           0.000067087    0.000104157    0.000180380
      3        1           0.000084460    0.000115721   -0.000196589
      4        1          -0.000154234    0.000519259    0.000008823
      5        1          -0.000163073   -0.000258288    0.000459028
      6        1          -0.000146478   -0.000256877   -0.000436455
      7        7          -0.000177615   -0.000000501    0.000031220
      8        5           0.000419624   -0.000006957   -0.000036533
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000519259 RMS     0.000227706

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000552131 RMS     0.000192545
 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
 Swaping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
 DE= -3.19D-05 DEPred=-2.69D-05 R= 1.19D+00
 SS=  1.41D+00  RLast= 1.96D-02 DXNew= 1.3046D+00 5.8689D-02
 Trust test= 1.19D+00 RLast= 1.96D-02 DXMaxT set to 7.76D-01
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00895   0.06126   0.06127   0.06931   0.06932
     Eigenvalues ---    0.08646   0.16000   0.16000   0.16000   0.16003
     Eigenvalues ---    0.16276   0.19995   0.26891   0.31853   0.31856
     Eigenvalues ---    0.31858   0.31862   0.45743
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5
 RFO step:  Lambda=-1.94488110D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.19213   -0.19213
 Iteration  1 RMS(Cart)=  0.00067387 RMS(Int)=  0.00000053
 Iteration  2 RMS(Cart)=  0.00000012 RMS(Int)=  0.00000052
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        1.94251  -0.00023  -0.00008  -0.00034  -0.00043   1.94209
    R2        1.94252  -0.00022  -0.00009  -0.00030  -0.00039   1.94212
    R3        1.94256  -0.00024  -0.00008  -0.00041  -0.00049   1.94207
    R4        2.29248  -0.00054  -0.00107  -0.00106  -0.00213   2.29036
    R5        2.29253  -0.00055  -0.00105  -0.00111  -0.00217   2.29036
    R6        2.29247  -0.00053  -0.00106  -0.00101  -0.00207   2.29040
    R7        3.18419  -0.00004   0.00288  -0.00214   0.00074   3.18493
    A1        1.90846  -0.00001   0.00042  -0.00042   0.00001   1.90846
    A2        1.90839   0.00000   0.00041  -0.00029   0.00012   1.90852
    A3        1.91279   0.00001  -0.00042   0.00039  -0.00004   1.91275
    A4        1.90837   0.00000   0.00041  -0.00033   0.00008   1.90845
    A5        1.91291   0.00000  -0.00041   0.00034  -0.00007   1.91283
    A6        1.91287   0.00000  -0.00040   0.00030  -0.00010   1.91277
    A7        1.98179   0.00002   0.00042  -0.00016   0.00026   1.98205
    A8        1.98191   0.00001   0.00045  -0.00037   0.00008   1.98199
    A9        1.83256  -0.00002  -0.00056   0.00037  -0.00019   1.83237
   A10        1.98179   0.00002   0.00043  -0.00027   0.00016   1.98195
   A11        1.83255  -0.00003  -0.00052   0.00030  -0.00023   1.83233
   A12        1.83252  -0.00002  -0.00049   0.00030  -0.00019   1.83233
    D1        3.14132   0.00000  -0.00002   0.00018   0.00017   3.14149
    D2       -1.04751   0.00001  -0.00005   0.00032   0.00027  -1.04724
    D3        1.04684   0.00001  -0.00004   0.00029   0.00025   1.04709
    D4       -1.04742   0.00000  -0.00001   0.00012   0.00011  -1.04731
    D5        1.04694   0.00000  -0.00004   0.00025   0.00021   1.04715
    D6        3.14129   0.00000  -0.00003   0.00022   0.00019   3.14148
    D7        1.04697   0.00000  -0.00001   0.00011   0.00010   1.04707
    D8        3.14133   0.00000  -0.00004   0.00024   0.00020   3.14153
    D9       -1.04751   0.00000  -0.00003   0.00022   0.00019  -1.04732
         Item               Value     Threshold  Converged?
 Maximum Force            0.000552     0.000450     NO 
 RMS     Force            0.000193     0.000300     YES
 Maximum Displacement     0.001921     0.001800     NO 
 RMS     Displacement     0.000674     0.001200     YES
 Predicted change in Energy=-1.866424D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.134639   -0.504498    0.000006
      2          1           0       -1.134659   -1.956774   -0.838517
      3          1           0       -1.134594   -1.956837    0.838437
      4          1           0        1.208897   -2.643378    0.000091
      5          1           0        1.208774   -0.887221   -1.013951
      6          1           0        1.208771   -0.887117    1.013902
      7          7           0       -0.789977   -1.472689   -0.000017
      8          5           0        0.895418   -1.472616   -0.000006
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.676969   0.000000
     3  H    1.676978   1.676954   0.000000
     4  H    3.172849   2.582042   2.581882   0.000000
     5  H    2.581893   2.581937   3.172822   2.027898   0.000000
     6  H    2.581851   3.172898   2.581947   2.027872   2.027853
     7  N    1.027709   1.027728   1.027700   2.316465   2.316429
     8  B    2.249085   2.249160   2.249090   1.212004   1.212008
                    6          7          8
     6  H    0.000000
     7  N    2.316446   0.000000
     8  B    1.212027   1.685395   0.000000
 Stoichiometry    BH6N
 Framework group  C1[X(BH6N)]
 Deg. of freedom    18
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.088467    0.932244    0.261439
      2          1           0       -1.088577   -0.239710   -0.938040
      3          1           0       -1.088481   -0.692526    0.676622
      4          1           0        1.254959   -1.127333   -0.316023
      5          1           0        1.254908    0.837385   -0.818268
      6          1           0        1.254942    0.289991    1.134307
      7          7           0       -0.743855   -0.000001    0.000007
      8          5           0        0.941540   -0.000008   -0.000016
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     72.4175929     17.2281432     17.2280544
 Standard basis: 3-21G (6D, 7F)
 There are    30 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    30 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        40.1376111796 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T  NBF=    30
 NBsUse=    30 1.00D-06 NBFU=    30
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 ints in memory in canonical form, NReq=1053846.
 SCF Done:  E(RB3LYP) =  -82.7666183665     A.U. after    9 cycles
             Convg  =    0.1717D-08             -V/T =  2.0113
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        1           0.000011305   -0.000049455   -0.000002165
      2        1           0.000020374    0.000032880    0.000047848
      3        1           0.000014189    0.000028592   -0.000038416
      4        1          -0.000010029    0.000044551    0.000002204
      5        1          -0.000014964   -0.000027092    0.000041254
      6        1          -0.000015498   -0.000027716   -0.000040900
      7        7           0.000048026   -0.000010386   -0.000007329
      8        5          -0.000053403    0.000008626   -0.000002496
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000053403 RMS     0.000030063

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000093893 RMS     0.000029966
 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
 Swaping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
                                                      7
 DE= -2.12D-06 DEPred=-1.87D-06 R= 1.14D+00
 SS=  1.41D+00  RLast= 3.90D-03 DXNew= 1.3046D+00 1.1710D-02
 Trust test= 1.14D+00 RLast= 3.90D-03 DXMaxT set to 7.76D-01
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00895   0.06126   0.06128   0.06932   0.06935
     Eigenvalues ---    0.08703   0.15994   0.16000   0.16002   0.16003
     Eigenvalues ---    0.16272   0.20776   0.23793   0.31853   0.31856
     Eigenvalues ---    0.31862   0.31877   0.43561
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5
 RFO step:  Lambda=-5.18567039D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.25892   -0.32329    0.06437
 Iteration  1 RMS(Cart)=  0.00017842 RMS(Int)=  0.00000019
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000019
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        1.94209  -0.00005  -0.00008  -0.00001  -0.00009   1.94200
    R2        1.94212  -0.00006  -0.00007  -0.00007  -0.00014   1.94199
    R3        1.94207  -0.00005  -0.00010   0.00001  -0.00009   1.94198
    R4        2.29036  -0.00005  -0.00019   0.00002  -0.00017   2.29018
    R5        2.29036  -0.00005  -0.00021   0.00001  -0.00019   2.29017
    R6        2.29040  -0.00005  -0.00018  -0.00002  -0.00020   2.29020
    R7        3.18493  -0.00009  -0.00077   0.00000  -0.00078   3.18416
    A1        1.90846   0.00000  -0.00014   0.00002  -0.00012   1.90834
    A2        1.90852  -0.00001  -0.00011  -0.00001  -0.00011   1.90840
    A3        1.91275   0.00001   0.00013  -0.00003   0.00010   1.91285
    A4        1.90845   0.00000  -0.00012   0.00008  -0.00003   1.90842
    A5        1.91283   0.00000   0.00012  -0.00005   0.00007   1.91290
    A6        1.91277   0.00000   0.00011  -0.00001   0.00010   1.91286
    A7        1.98205   0.00000  -0.00007  -0.00003  -0.00010   1.98194
    A8        1.98199   0.00000  -0.00013   0.00000  -0.00013   1.98186
    A9        1.83237   0.00000   0.00014   0.00000   0.00014   1.83251
   A10        1.98195   0.00000  -0.00010   0.00005  -0.00005   1.98190
   A11        1.83233   0.00000   0.00012  -0.00001   0.00011   1.83243
   A12        1.83233   0.00000   0.00012  -0.00002   0.00010   1.83243
    D1        3.14149   0.00000   0.00005  -0.00002   0.00003   3.14152
    D2       -1.04724   0.00000   0.00009  -0.00006   0.00003  -1.04721
    D3        1.04709   0.00000   0.00008  -0.00002   0.00006   1.04716
    D4       -1.04731   0.00000   0.00003  -0.00005  -0.00001  -1.04733
    D5        1.04715   0.00000   0.00007  -0.00009  -0.00002   1.04713
    D6        3.14148   0.00000   0.00006  -0.00004   0.00002   3.14150
    D7        1.04707   0.00000   0.00003   0.00002   0.00005   1.04712
    D8        3.14153   0.00000   0.00007  -0.00002   0.00004   3.14158
    D9       -1.04732   0.00000   0.00006   0.00002   0.00008  -1.04724
         Item               Value     Threshold  Converged?
 Maximum Force            0.000094     0.000450     YES
 RMS     Force            0.000030     0.000300     YES
 Maximum Displacement     0.000419     0.001800     YES
 RMS     Displacement     0.000178     0.001200     YES
 Predicted change in Energy=-5.742833D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,7)                  1.0277         -DE/DX =   -0.0001              !
 ! R2    R(2,7)                  1.0277         -DE/DX =   -0.0001              !
 ! R3    R(3,7)                  1.0277         -DE/DX =    0.0                 !
 ! R4    R(4,8)                  1.212          -DE/DX =    0.0                 !
 ! R5    R(5,8)                  1.212          -DE/DX =   -0.0001              !
 ! R6    R(6,8)                  1.212          -DE/DX =   -0.0001              !
 ! R7    R(7,8)                  1.6854         -DE/DX =   -0.0001              !
 ! A1    A(1,7,2)              109.3469         -DE/DX =    0.0                 !
 ! A2    A(1,7,3)              109.35           -DE/DX =    0.0                 !
 ! A3    A(1,7,8)              109.5925         -DE/DX =    0.0                 !
 ! A4    A(2,7,3)              109.3462         -DE/DX =    0.0                 !
 ! A5    A(2,7,8)              109.5973         -DE/DX =    0.0                 !
 ! A6    A(3,7,8)              109.5935         -DE/DX =    0.0                 !
 ! A7    A(4,8,5)              113.563          -DE/DX =    0.0                 !
 ! A8    A(4,8,6)              113.5594         -DE/DX =    0.0                 !
 ! A9    A(4,8,7)              104.9872         -DE/DX =    0.0                 !
 ! A10   A(5,8,6)              113.5575         -DE/DX =    0.0                 !
 ! A11   A(5,8,7)              104.9846         -DE/DX =    0.0                 !
 ! A12   A(6,8,7)              104.9848         -DE/DX =    0.0                 !
 ! D1    D(1,7,8,4)            179.9938         -DE/DX =    0.0                 !
 ! D2    D(1,7,8,5)            -60.0024         -DE/DX =    0.0                 !
 ! D3    D(1,7,8,6)             59.994          -DE/DX =    0.0                 !
 ! D4    D(2,7,8,4)            -60.0065         -DE/DX =    0.0                 !
 ! D5    D(2,7,8,5)             59.9972         -DE/DX =    0.0                 !
 ! D6    D(2,7,8,6)            179.9936         -DE/DX =    0.0                 !
 ! D7    D(3,7,8,4)             59.9928         -DE/DX =    0.0                 !
 ! D8    D(3,7,8,5)            179.9966         -DE/DX =    0.0                 !
 ! D9    D(3,7,8,6)            -60.007          -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.134639   -0.504498    0.000006
      2          1           0       -1.134659   -1.956774   -0.838517
      3          1           0       -1.134594   -1.956837    0.838437
      4          1           0        1.208897   -2.643378    0.000091
      5          1           0        1.208774   -0.887221   -1.013951
      6          1           0        1.208771   -0.887117    1.013902
      7          7           0       -0.789977   -1.472689   -0.000017
      8          5           0        0.895418   -1.472616   -0.000006
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  H    1.676969   0.000000
     3  H    1.676978   1.676954   0.000000
     4  H    3.172849   2.582042   2.581882   0.000000
     5  H    2.581893   2.581937   3.172822   2.027898   0.000000
     6  H    2.581851   3.172898   2.581947   2.027872   2.027853
     7  N    1.027709   1.027728   1.027700   2.316465   2.316429
     8  B    2.249085   2.249160   2.249090   1.212004   1.212008
                    6          7          8
     6  H    0.000000
     7  N    2.316446   0.000000
     8  B    1.212027   1.685395   0.000000
 Stoichiometry    BH6N
 Framework group  C1[X(BH6N)]
 Deg. of freedom    18
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0       -1.088467    0.932244    0.261439
      2          1           0       -1.088577   -0.239710   -0.938040
      3          1           0       -1.088481   -0.692526    0.676622
      4          1           0        1.254959   -1.127333   -0.316023
      5          1           0        1.254908    0.837385   -0.818268
      6          1           0        1.254942    0.289991    1.134307
      7          7           0       -0.743855   -0.000001    0.000007
      8          5           0        0.941540   -0.000008   -0.000016
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     72.4175929     17.2281432     17.2280544

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -14.33643  -6.62758  -0.94736  -0.55194  -0.55193
 Alpha  occ. eigenvalues --   -0.49989  -0.34465  -0.26567  -0.26566
 Alpha virt. eigenvalues --    0.04580   0.12402   0.12404   0.18611   0.23804
 Alpha virt. eigenvalues --    0.23805   0.31677   0.48410   0.48411   0.52796
 Alpha virt. eigenvalues --    0.83462   0.91389   0.91391   0.94498   1.12214
 Alpha virt. eigenvalues --    1.12216   1.21397   1.24842   1.24844   1.28686
 Alpha virt. eigenvalues --    2.40462
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  H    0.418526  -0.022622  -0.022619   0.002242  -0.001828  -0.001829
     2  H   -0.022622   0.418540  -0.022623  -0.001828  -0.001829   0.002242
     3  H   -0.022619  -0.022623   0.418530  -0.001828   0.002242  -0.001828
     4  H    0.002242  -0.001828  -0.001828   0.674837  -0.021565  -0.021568
     5  H   -0.001828  -0.001829   0.002242  -0.021565   0.674848  -0.021573
     6  H   -0.001829   0.002242  -0.001828  -0.021568  -0.021573   0.674854
     7  N    0.310241   0.310237   0.310239  -0.022106  -0.022108  -0.022106
     8  B   -0.025016  -0.025010  -0.025014   0.417572   0.417570   0.417568
              7          8
     1  H    0.310241  -0.025016
     2  H    0.310237  -0.025010
     3  H    0.310239  -0.025014
     4  H   -0.022106   0.417572
     5  H   -0.022108   0.417570
     6  H   -0.022106   0.417568
     7  N    6.681807   0.162082
     8  B    0.162082   3.903388
 Mulliken atomic charges:
              1
     1  H    0.342904
     2  H    0.342893
     3  H    0.342902
     4  H   -0.025756
     5  H   -0.025757
     6  H   -0.025760
     7  N   -0.708286
     8  B   -0.243140
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     7  N    0.320414
     8  B   -0.320414
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=            119.4883
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -5.8431    Y=              0.0000    Z=              0.0000  Tot=              5.8431
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -16.3159   YY=            -15.7397   ZZ=            -15.7400
   XY=              0.0000   XZ=              0.0001   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.3840   YY=              0.1921   ZZ=              0.1919
   XY=              0.0000   XZ=              0.0001   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -19.7817  YYY=              1.0330  ZZZ=             -1.1073  XYY=             -8.4966
  XXY=             -0.0002  XXZ=             -0.0003  XZZ=             -8.4967  YZZ=             -1.0331
  YYZ=              1.1076  XYZ=             -0.0001
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -109.7367 YYYY=            -34.4005 ZZZZ=            -34.4005 XXXY=              0.0002
 XXXZ=              0.0005 YYYX=             -0.6412 YYYZ=             -0.0001 ZZZX=              0.6876
 ZZZY=             -0.0001 XXYY=            -23.8383 XXZZ=            -23.8382 YYZZ=            -11.4669
 XXYZ=              0.0000 YYXZ=             -0.6875 ZZXY=              0.6410
 N-N= 4.013761117959D+01 E-N=-2.712107525078D+02  KE= 8.184161040413D+01
 1|1|UNPC-CHWS-132|FOpt|RB3LYP|3-21G|B1H6N1|KA1510|22-Feb-2013|0||# opt
  b3lyp/3-21g geom=connectivity||NH3BH3 Optimizaton 3-21G||0,1|H,-1.134
 6393665,-0.5044983261,0.0000055563|H,-1.1346586478,-1.9567740844,-0.83
 85169523|H,-1.1345944569,-1.9568367114,0.838437319|H,1.2088969691,-2.6
 433777178,0.0000910156|H,1.2087741642,-0.8872205167,-1.0139511839|H,1.
 2087706349,-0.887117072,1.0139021361|N,-0.7899770922,-1.4726890078,-0.
 0000174417|B,0.8954177552,-1.4726155638,-0.0000064491||Version=EM64W-G
 09RevC.01|State=1-A|HF=-82.7666184|RMSD=1.717e-009|RMSF=3.006e-005|Dip
 ole=-2.2988611,-0.0001291,-0.0000196|Quadrupole=-0.2855048,0.1428178,0
 .142687,-0.0000142,0.0000779,-0.0000585|PG=C01 [X(B1H6N1)]||@


 DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING 
 THAN WE DO FROM WINNING.
 THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD...
 CHARLES SCHULZ 'PEANUTS'
 Job cpu time:  0 days  0 hours  0 minutes 43.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Fri Feb 22 16:54:02 2013.