View source for Log. File1C6H10

 Entering Gaussian System, Link 0=g03
 Initial command:
 /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73685/Gau-9755.inp -scrdir=/home/scan-user-1/run/73685/
 Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID=      9756.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 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
 contracts under FAR:
  
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 subject to restrictions as set forth in subparagraphs (a)
 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,
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 business of creating and licensing software in the field of
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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:  EM64L-G09RevC.01 23-Sep-2011
                 4-Mar-2013 
 ******************************************
 %nprocshared=4
 Will use up to    4 processors via shared memory.
 %mem=7000MB
 %NoSave
 %Chk=chk.chk
 %rwf=/tmp/pbs.3949019.cx1b/rwf
 --------------------------------
 # opt hf/3-21g geom=connectivity
 --------------------------------
 1/18=20,19=15,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/18=20,19=15/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
 4/5=5,16=3/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/18=20,19=15/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----------
 react_anti
 ----------
 Charge =  0 Multiplicity = 1
 Symbolic Z-Matrix:
 C                    -0.10064   0.43052   0.37184 
 C                     0.51937  -0.94261   0.05292 
 H                     0.28416   1.16208  -0.30761 
 H                     0.14742   0.70965   1.37456 
 H                     0.13457  -1.67417   0.73237 
 H                     0.27131  -1.22174  -0.9498 
 C                    -1.6315    0.34899   0.22547 
 C                    -2.33597   1.44533  -0.14647 
 H                    -2.13894  -0.57326   0.41744 
 H                    -3.39962   1.38869  -0.24816 
 H                    -1.82854   2.36759  -0.33844 
 C                     2.05023  -0.86109   0.19929 
 C                     2.84654  -1.65353  -0.55866 
 H                     2.48515  -0.17877   0.89942 
 H                     3.91019  -1.59689  -0.45697 
 H                     2.41163  -2.33585  -1.25879 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.54           estimate D2E/DX2                !
 ! R2    R(1,3)                  1.07           estimate D2E/DX2                !
 ! R3    R(1,4)                  1.07           estimate D2E/DX2                !
 ! R4    R(1,7)                  1.54           estimate D2E/DX2                !
 ! R5    R(2,5)                  1.07           estimate D2E/DX2                !
 ! R6    R(2,6)                  1.07           estimate D2E/DX2                !
 ! R7    R(2,12)                 1.54           estimate D2E/DX2                !
 ! R8    R(7,8)                  1.3552         estimate D2E/DX2                !
 ! R9    R(7,9)                  1.07           estimate D2E/DX2                !
 ! R10   R(8,10)                 1.07           estimate D2E/DX2                !
 ! R11   R(8,11)                 1.07           estimate D2E/DX2                !
 ! R12   R(12,13)                1.3552         estimate D2E/DX2                !
 ! R13   R(12,14)                1.07           estimate D2E/DX2                !
 ! R14   R(13,15)                1.07           estimate D2E/DX2                !
 ! R15   R(13,16)                1.07           estimate D2E/DX2                !
 ! A1    A(2,1,3)              109.4712         estimate D2E/DX2                !
 ! A2    A(2,1,4)              109.4712         estimate D2E/DX2                !
 ! A3    A(2,1,7)              109.4712         estimate D2E/DX2                !
 ! A4    A(3,1,4)              109.4712         estimate D2E/DX2                !
 ! A5    A(3,1,7)              109.4712         estimate D2E/DX2                !
 ! A6    A(4,1,7)              109.4712         estimate D2E/DX2                !
 ! A7    A(1,2,5)              109.4712         estimate D2E/DX2                !
 ! A8    A(1,2,6)              109.4712         estimate D2E/DX2                !
 ! A9    A(1,2,12)             109.4712         estimate D2E/DX2                !
 ! A10   A(5,2,6)              109.4712         estimate D2E/DX2                !
 ! A11   A(5,2,12)             109.4712         estimate D2E/DX2                !
 ! A12   A(6,2,12)             109.4712         estimate D2E/DX2                !
 ! A13   A(1,7,8)              120.0            estimate D2E/DX2                !
 ! A14   A(1,7,9)              120.0            estimate D2E/DX2                !
 ! A15   A(8,7,9)              120.0            estimate D2E/DX2                !
 ! A16   A(7,8,10)             120.0            estimate D2E/DX2                !
 ! A17   A(7,8,11)             120.0            estimate D2E/DX2                !
 ! A18   A(10,8,11)            120.0            estimate D2E/DX2                !
 ! A19   A(2,12,13)            120.0            estimate D2E/DX2                !
 ! A20   A(2,12,14)            120.0            estimate D2E/DX2                !
 ! A21   A(13,12,14)           120.0            estimate D2E/DX2                !
 ! A22   A(12,13,15)           120.0            estimate D2E/DX2                !
 ! A23   A(12,13,16)           120.0            estimate D2E/DX2                !
 ! A24   A(15,13,16)           120.0            estimate D2E/DX2                !
 ! D1    D(3,1,2,5)            180.0            estimate D2E/DX2                !
 ! D2    D(3,1,2,6)            -60.0            estimate D2E/DX2                !
 ! D3    D(3,1,2,12)            60.0            estimate D2E/DX2                !
 ! D4    D(4,1,2,5)             60.0            estimate D2E/DX2                !
 ! D5    D(4,1,2,6)            180.0            estimate D2E/DX2                !
 ! D6    D(4,1,2,12)           -60.0            estimate D2E/DX2                !
 ! D7    D(7,1,2,5)            -60.0            estimate D2E/DX2                !
 ! D8    D(7,1,2,6)             60.0            estimate D2E/DX2                !
 ! D9    D(7,1,2,12)          -180.0            estimate D2E/DX2                !
 ! D10   D(2,1,7,8)           -150.0            estimate D2E/DX2                !
 ! D11   D(2,1,7,9)             30.0            estimate D2E/DX2                !
 ! D12   D(3,1,7,8)            -30.0            estimate D2E/DX2                !
 ! D13   D(3,1,7,9)            150.0            estimate D2E/DX2                !
 ! D14   D(4,1,7,8)             90.0            estimate D2E/DX2                !
 ! D15   D(4,1,7,9)            -90.0            estimate D2E/DX2                !
 ! D16   D(1,2,12,13)         -150.0            estimate D2E/DX2                !
 ! D17   D(1,2,12,14)           30.0            estimate D2E/DX2                !
 ! D18   D(5,2,12,13)           90.0            estimate D2E/DX2                !
 ! D19   D(5,2,12,14)          -90.0            estimate D2E/DX2                !
 ! D20   D(6,2,12,13)          -30.0            estimate D2E/DX2                !
 ! D21   D(6,2,12,14)          150.0            estimate D2E/DX2                !
 ! D22   D(1,7,8,10)          -179.9999         estimate D2E/DX2                !
 ! D23   D(1,7,8,11)             0.0            estimate D2E/DX2                !
 ! D24   D(9,7,8,10)             0.0001         estimate D2E/DX2                !
 ! D25   D(9,7,8,11)           180.0            estimate D2E/DX2                !
 ! D26   D(2,12,13,15)         179.9999         estimate D2E/DX2                !
 ! D27   D(2,12,13,16)          -0.0001         estimate D2E/DX2                !
 ! D28   D(14,12,13,15)         -0.0001         estimate D2E/DX2                !
 ! D29   D(14,12,13,16)        179.9999         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=     78 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.100641    0.430517    0.371836
      2          6           0        0.519372   -0.942610    0.052923
      3          1           0        0.284157    1.162082   -0.307608
      4          1           0        0.147421    0.709653    1.374557
      5          1           0        0.134574   -1.674174    0.732367
      6          1           0        0.271310   -1.221745   -0.949797
      7          6           0       -1.631501    0.348993    0.225473
      8          6           0       -2.335970    1.445329   -0.146466
      9          1           0       -2.138935   -0.573263    0.417444
     10          1           0       -3.399620    1.388686   -0.248158
     11          1           0       -1.828535    2.367586   -0.338436
     12          6           0        2.050232   -0.861085    0.199287
     13          6           0        2.846545   -1.653531   -0.558660
     14          1           0        2.485152   -0.178765    0.899418
     15          1           0        3.910194   -1.596887   -0.456967
     16          1           0        2.411625   -2.335852   -1.258790
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.540000   0.000000
     3  H    1.070000   2.148263   0.000000
     4  H    1.070000   2.148263   1.747303   0.000000
     5  H    2.148263   1.070000   3.024610   2.468846   0.000000
     6  H    2.148263   1.070000   2.468846   3.024610   1.747303
     7  C    1.540000   2.514809   2.148263   2.148263   2.732978
     8  C    2.509019   3.727598   2.640315   3.003658   4.075197
     9  H    2.272510   2.708485   3.067328   2.790944   2.545589
    10  H    3.490808   4.569911   3.691219   3.959266   4.778395
    11  H    2.691159   4.077159   2.432624   3.096368   4.619116
    12  C    2.514809   1.540000   2.732978   2.732978   2.148263
    13  C    3.727598   2.509019   3.815302   4.075197   3.003658
    14  H    2.708485   2.272510   2.845902   2.545589   2.790944
    15  H    4.569911   3.490808   4.558767   4.778395   3.959267
    16  H    4.077159   2.691159   4.203143   4.619117   3.096367
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.732978   0.000000
     8  C    3.815302   1.355200   0.000000
     9  H    2.845902   1.070000   2.105120   0.000000
    10  H    4.558768   2.105120   1.070000   2.425200   0.000000
    11  H    4.203142   2.105120   1.070000   3.052261   1.853294
    12  C    2.148263   3.875582   4.967682   4.204707   5.912915
    13  C    2.640315   4.967682   6.052379   5.193724   6.954572
    14  H    3.067328   4.204707   5.193724   4.665845   6.197126
    15  H    3.691218   5.912914   6.954571   6.197126   7.898774
    16  H    2.432625   5.075264   6.170434   5.159853   6.975968
                   11         12         13         14         15
    11  H    0.000000
    12  C    5.075264   0.000000
    13  C    6.170434   1.355200   0.000000
    14  H    5.159853   1.070000   2.105120   0.000000
    15  H    6.975967   2.105120   1.070000   2.425200   0.000000
    16  H    6.399089   2.105120   1.070000   3.052261   1.853294
                   16
    16  H    0.000000
 Stoichiometry    C6H10
 Framework group  C1[X(C6H10)]
 Deg. of freedom    42
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.609191   -0.470942    0.204111
      2          6           0       -0.609191    0.470942    0.204111
      3          1           0        0.582871   -1.088146   -0.669540
      4          1           0        0.582871   -1.088145    1.077763
      5          1           0       -0.582871    1.088146    1.077762
      6          1           0       -0.582871    1.088145   -0.669541
      7          6           0        1.903335    0.363799    0.204111
      8          6           0        3.023687   -0.123051   -0.382708
      9          1           0        1.917937    1.328173    0.667434
     10          1           0        3.922865    0.456930   -0.382706
     11          1           0        3.009085   -1.087426   -0.846031
     12          6           0       -1.903335   -0.363798    0.204111
     13          6           0       -3.023687    0.123050   -0.382708
     14          1           0       -1.917937   -1.328173    0.667435
     15          1           0       -3.922865   -0.456932   -0.382708
     16          1           0       -3.009085    1.087426   -0.846030
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     16.0999520      1.3136140      1.2848888
 Standard basis: 3-21G (6D, 7F)
 There are    74 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    74 basis functions,   120 primitive gaussians,    74 cartesian basis functions
    23 alpha electrons       23 beta electrons
       nuclear repulsion energy       211.0228519969 Hartrees.
 NAtoms=   16 NActive=   16 NUniq=   16 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    74 RedAO= T  NBF=    74
 NBsUse=    74 1.00D-06 NBFU=    74
 Harris functional with IExCor=  205 diagonalized for initial guess.
 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 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=4687320.
 SCF Done:  E(RHF) =  -231.680423479     A.U. after   11 cycles
             Convg  =    0.7195D-08             -V/T =  2.0024

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -11.17761 -11.17751 -11.16602 -11.16583 -11.15995
 Alpha  occ. eigenvalues --  -11.15994  -1.09383  -1.04186  -0.97176  -0.85573
 Alpha  occ. eigenvalues --   -0.77254  -0.75277  -0.65248  -0.62227  -0.61742
 Alpha  occ. eigenvalues --   -0.58844  -0.55740  -0.51442  -0.50399  -0.49459
 Alpha  occ. eigenvalues --   -0.45867  -0.35687  -0.34904
 Alpha virt. eigenvalues --    0.16996   0.18885   0.29298   0.29461   0.30255
 Alpha virt. eigenvalues --    0.30795   0.31699   0.35652   0.35941   0.37417
 Alpha virt. eigenvalues --    0.39395   0.40500   0.46049   0.46931   0.51298
 Alpha virt. eigenvalues --    0.57752   0.58218   0.89232   0.89316   0.94466
 Alpha virt. eigenvalues --    0.97273   0.98685   0.99860   1.00682   1.04619
 Alpha virt. eigenvalues --    1.05212   1.09373   1.10220   1.10698   1.16028
 Alpha virt. eigenvalues --    1.16701   1.19863   1.29642   1.33253   1.35056
 Alpha virt. eigenvalues --    1.37459   1.39303   1.39882   1.42713   1.44493
 Alpha virt. eigenvalues --    1.45553   1.54248   1.56020   1.62367   1.66550
 Alpha virt. eigenvalues --    1.75193   1.76033   2.02404   2.05148   2.16834
 Alpha virt. eigenvalues --    2.57586
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  C    5.451894   0.235495   0.390349   0.385055  -0.047788  -0.043420
     2  C    0.235495   5.451894  -0.043420  -0.047788   0.385055   0.390349
     3  H    0.390349  -0.043420   0.482023  -0.022764   0.003161  -0.001327
     4  H    0.385055  -0.047788  -0.022764   0.500974  -0.001736   0.003161
     5  H   -0.047788   0.385055   0.003161  -0.001736   0.500974  -0.022764
     6  H   -0.043420   0.390349  -0.001327   0.003161  -0.022764   0.482023
     7  C    0.277474  -0.079922  -0.044267  -0.046700  -0.000954   0.000213
     8  C   -0.085221   0.002988  -0.000123  -0.001315   0.000064   0.000156
     9  H   -0.032732  -0.002079   0.001708   0.001077   0.001798   0.000480
    10  H    0.002660  -0.000073   0.000062  -0.000060   0.000001  -0.000003
    11  H   -0.001515   0.000022   0.001594   0.000265   0.000001   0.000007
    12  C   -0.079922   0.277474   0.000213  -0.000954  -0.046700  -0.044267
    13  C    0.002988  -0.085221   0.000156   0.000064  -0.001315  -0.000123
    14  H   -0.002079  -0.032732   0.000480   0.001798   0.001077   0.001708
    15  H   -0.000073   0.002660  -0.000003   0.000001  -0.000060   0.000062
    16  H    0.000022  -0.001515   0.000007   0.000001   0.000265   0.001594
              7          8          9         10         11         12
     1  C    0.277474  -0.085221  -0.032732   0.002660  -0.001515  -0.079922
     2  C   -0.079922   0.002988  -0.002079  -0.000073   0.000022   0.277474
     3  H   -0.044267  -0.000123   0.001708   0.000062   0.001594   0.000213
     4  H   -0.046700  -0.001315   0.001077  -0.000060   0.000265  -0.000954
     5  H   -0.000954   0.000064   0.001798   0.000001   0.000001  -0.046700
     6  H    0.000213   0.000156   0.000480  -0.000003   0.000007  -0.044267
     7  C    5.279350   0.540279   0.398170  -0.051098  -0.054058   0.004623
     8  C    0.540279   5.213507  -0.038747   0.393695   0.400240  -0.000070
     9  H    0.398170  -0.038747   0.446715  -0.001298   0.001977   0.000011
    10  H   -0.051098   0.393695  -0.001298   0.465166  -0.018942   0.000000
    11  H   -0.054058   0.400240   0.001977  -0.018942   0.462601   0.000000
    12  C    0.004623  -0.000070   0.000011   0.000000   0.000000   5.279350
    13  C   -0.000070   0.000000  -0.000001   0.000000   0.000000   0.540279
    14  H    0.000011  -0.000001   0.000002   0.000000   0.000000   0.398170
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.051098
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.054058
             13         14         15         16
     1  C    0.002988  -0.002079  -0.000073   0.000022
     2  C   -0.085221  -0.032732   0.002660  -0.001515
     3  H    0.000156   0.000480  -0.000003   0.000007
     4  H    0.000064   0.001798   0.000001   0.000001
     5  H   -0.001315   0.001077  -0.000060   0.000265
     6  H   -0.000123   0.001708   0.000062   0.001594
     7  C   -0.000070   0.000011   0.000000   0.000000
     8  C    0.000000  -0.000001   0.000000   0.000000
     9  H   -0.000001   0.000002   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000
    11  H    0.000000   0.000000   0.000000   0.000000
    12  C    0.540279   0.398170  -0.051098  -0.054058
    13  C    5.213507  -0.038747   0.393695   0.400240
    14  H   -0.038747   0.446715  -0.001298   0.001977
    15  H    0.393695  -0.001298   0.465166  -0.018942
    16  H    0.400240   0.001977  -0.018942   0.462601
 Mulliken atomic charges:
              1
     1  C   -0.453186
     2  C   -0.453186
     3  H    0.232151
     4  H    0.228921
     5  H    0.228921
     6  H    0.232151
     7  C   -0.223050
     8  C   -0.425453
     9  H    0.222919
    10  H    0.209889
    11  H    0.207809
    12  C   -0.223050
    13  C   -0.425453
    14  H    0.222919
    15  H    0.209889
    16  H    0.207809
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  C    0.007886
     2  C    0.007886
     7  C   -0.000132
     8  C   -0.007755
    12  C   -0.000132
    13  C   -0.007755
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=            941.9853
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.1391  Tot=              0.1391
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -39.5340   YY=            -37.1809   ZZ=            -40.8261
   XY=              0.7803   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.3537   YY=              1.9994   ZZ=             -1.6458
   XY=              0.7803   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              1.4852  XYY=              0.0000
  XXY=              0.0000  XXZ=             -6.7503  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.5815  XYZ=              6.0353
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1076.4795 YYYY=           -105.2096 ZZZZ=            -82.5186 XXXY=             23.1747
 XXXZ=              0.0001 YYYX=              0.7668 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=           -196.3023 XXZZ=           -218.3434 YYZZ=            -28.2538
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -3.3463
 N-N= 2.110228519969D+02 E-N=-9.601092189819D+02  KE= 2.311245366902D+02
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.027803924   -0.024095112   -0.005645424
      2        6           0.027337561    0.022551915    0.011382887
      3        1           0.003026645    0.007655832   -0.004042286
      4        1           0.003427920    0.003217787    0.010234107
      5        1          -0.004797596   -0.007749658    0.006615732
      6        1          -0.002070237   -0.004491302   -0.007723631
      7        6          -0.009203909    0.058447845   -0.014749597
      8        6           0.020896696   -0.048134857    0.014492022
      9        1           0.001992212   -0.003976549    0.002382369
     10        1          -0.002317688    0.005190341   -0.001258691
     11        1          -0.003116234    0.003752603   -0.001923722
     12        6           0.013682208   -0.043630135   -0.040343783
     13        6          -0.024775022    0.035302369    0.033220415
     14        1          -0.002487923    0.002336395    0.003716021
     15        1           0.002689290   -0.003960885   -0.003312833
     16        1           0.003520001   -0.002416588   -0.003043585
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.058447845 RMS     0.018669685

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.042847564 RMS     0.009129283
 Search for a local minimum.
 Step number   1 out of a maximum of   78
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00237   0.00237   0.00237   0.01215   0.01215
     Eigenvalues ---    0.02681   0.02681   0.02681   0.02681   0.04356
     Eigenvalues ---    0.04356   0.05410   0.05410   0.08669   0.08669
     Eigenvalues ---    0.12376   0.12376   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.21983   0.21983
     Eigenvalues ---    0.22000   0.22000   0.28519   0.28519   0.28519
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.53930   0.53930
 RFO step:  Lambda=-1.52241071D-02 EMin= 2.36824034D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.04859809 RMS(Int)=  0.00198805
 Iteration  2 RMS(Cart)=  0.00257178 RMS(Int)=  0.00009905
 Iteration  3 RMS(Cart)=  0.00000443 RMS(Int)=  0.00009900
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009900
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91018   0.00700   0.00000   0.02331   0.02331   2.93349
    R2        2.02201   0.00889   0.00000   0.02294   0.02294   2.04495
    R3        2.02201   0.01122   0.00000   0.02897   0.02897   2.05097
    R4        2.91018  -0.00891   0.00000  -0.02966  -0.02966   2.88052
    R5        2.02201   0.01122   0.00000   0.02897   0.02897   2.05097
    R6        2.02201   0.00889   0.00000   0.02294   0.02294   2.04495
    R7        2.91018  -0.00891   0.00000  -0.02966  -0.02966   2.88052
    R8        2.56096  -0.04285   0.00000  -0.07727  -0.07727   2.48369
    R9        2.02201   0.00291   0.00000   0.00751   0.00751   2.02952
   R10        2.02201   0.00215   0.00000   0.00554   0.00554   2.02755
   R11        2.02201   0.00210   0.00000   0.00542   0.00542   2.02743
   R12        2.56096  -0.04285   0.00000  -0.07727  -0.07727   2.48369
   R13        2.02201   0.00291   0.00000   0.00751   0.00751   2.02952
   R14        2.02201   0.00215   0.00000   0.00554   0.00554   2.02755
   R15        2.02201   0.00210   0.00000   0.00542   0.00542   2.02743
    A1        1.91063  -0.00234   0.00000  -0.00582  -0.00587   1.90476
    A2        1.91063  -0.00299   0.00000  -0.00906  -0.00928   1.90136
    A3        1.91063   0.01149   0.00000   0.05506   0.05488   1.96551
    A4        1.91063   0.00067   0.00000  -0.01751  -0.01777   1.89287
    A5        1.91063  -0.00385   0.00000  -0.01527  -0.01551   1.89512
    A6        1.91063  -0.00299   0.00000  -0.00741  -0.00767   1.90296
    A7        1.91063  -0.00299   0.00000  -0.00906  -0.00928   1.90135
    A8        1.91063  -0.00234   0.00000  -0.00582  -0.00587   1.90476
    A9        1.91063   0.01149   0.00000   0.05506   0.05488   1.96551
   A10        1.91063   0.00067   0.00000  -0.01751  -0.01777   1.89287
   A11        1.91063  -0.00299   0.00000  -0.00741  -0.00767   1.90296
   A12        1.91063  -0.00385   0.00000  -0.01527  -0.01551   1.89512
   A13        2.09440   0.01575   0.00000   0.06694   0.06694   2.16133
   A14        2.09440  -0.01190   0.00000  -0.05646  -0.05647   2.03793
   A15        2.09440  -0.00384   0.00000  -0.01048  -0.01048   2.08392
   A16        2.09440   0.00406   0.00000   0.02317   0.02317   2.11756
   A17        2.09440   0.00279   0.00000   0.01595   0.01595   2.11034
   A18        2.09440  -0.00685   0.00000  -0.03912  -0.03912   2.05527
   A19        2.09440   0.01575   0.00000   0.06694   0.06694   2.16133
   A20        2.09440  -0.01190   0.00000  -0.05646  -0.05647   2.03793
   A21        2.09440  -0.00384   0.00000  -0.01048  -0.01048   2.08392
   A22        2.09440   0.00406   0.00000   0.02317   0.02317   2.11756
   A23        2.09440   0.00279   0.00000   0.01595   0.01595   2.11034
   A24        2.09440  -0.00685   0.00000  -0.03912  -0.03912   2.05527
    D1        3.14159   0.00018   0.00000   0.00057   0.00055  -3.14105
    D2       -1.04720  -0.00226   0.00000  -0.02998  -0.03004  -1.07724
    D3        1.04720  -0.00136   0.00000  -0.01852  -0.01852   1.02867
    D4        1.04720   0.00262   0.00000   0.03112   0.03114   1.07833
    D5        3.14159   0.00018   0.00000   0.00057   0.00055  -3.14105
    D6       -1.04720   0.00108   0.00000   0.01203   0.01207  -1.03513
    D7       -1.04720   0.00108   0.00000   0.01203   0.01207  -1.03513
    D8        1.04720  -0.00136   0.00000  -0.01852  -0.01852   1.02867
    D9        3.14159  -0.00047   0.00000  -0.00706  -0.00700   3.13459
   D10       -2.61799   0.00065   0.00000   0.04340   0.04351  -2.57448
   D11        0.52360   0.00076   0.00000   0.04737   0.04744   0.57104
   D12       -0.52360   0.00247   0.00000   0.06065   0.06055  -0.46305
   D13        2.61799   0.00257   0.00000   0.06461   0.06448   2.68247
   D14        1.57080  -0.00090   0.00000   0.02532   0.02536   1.59616
   D15       -1.57080  -0.00079   0.00000   0.02928   0.02929  -1.54151
   D16       -2.61799   0.00065   0.00000   0.04340   0.04351  -2.57448
   D17        0.52360   0.00076   0.00000   0.04737   0.04744   0.57104
   D18        1.57080  -0.00090   0.00000   0.02532   0.02536   1.59616
   D19       -1.57080  -0.00079   0.00000   0.02928   0.02929  -1.54151
   D20       -0.52360   0.00247   0.00000   0.06065   0.06055  -0.46305
   D21        2.61799   0.00257   0.00000   0.06461   0.06448   2.68247
   D22       -3.14159   0.00038   0.00000   0.00979   0.00982  -3.13177
   D23        0.00000   0.00054   0.00000   0.01345   0.01348   0.01348
   D24        0.00000   0.00027   0.00000   0.00582   0.00580   0.00580
   D25        3.14159   0.00043   0.00000   0.00948   0.00945  -3.13214
   D26        3.14159   0.00038   0.00000   0.00979   0.00982  -3.13177
   D27        0.00000   0.00054   0.00000   0.01345   0.01348   0.01348
   D28        0.00000   0.00027   0.00000   0.00583   0.00580   0.00580
   D29        3.14159   0.00043   0.00000   0.00948   0.00945  -3.13214
         Item               Value     Threshold  Converged?
 Maximum Force            0.042848     0.000450     NO 
 RMS     Force            0.009129     0.000300     NO 
 Maximum Displacement     0.160080     0.001800     NO 
 RMS     Displacement     0.048375     0.001200     NO 
 Predicted change in Energy=-8.187810D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.115001    0.430843    0.371774
      2          6           0        0.533580   -0.943442    0.054871
      3          1           0        0.280152    1.174673   -0.307635
      4          1           0        0.145955    0.718187    1.385318
      5          1           0        0.134748   -1.686988    0.737520
      6          1           0        0.275781   -1.232797   -0.955494
      7          6           0       -1.633156    0.407556    0.236988
      8          6           0       -2.348996    1.437992   -0.154404
      9          1           0       -2.126621   -0.513602    0.484737
     10          1           0       -3.417902    1.379539   -0.226590
     11          1           0       -1.880562    2.367049   -0.416075
     12          6           0        2.052506   -0.917603    0.180169
     13          6           0        2.860310   -1.643748   -0.559816
     14          1           0        2.465267   -0.263476    0.925264
     15          1           0        3.924633   -1.600462   -0.431239
     16          1           0        2.474691   -2.298788   -1.316962
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552335   0.000000
     3  H    1.082139   2.163804   0.000000
     4  H    1.085328   2.163643   1.758544   0.000000
     5  H    2.163643   1.085328   3.050015   2.490910   0.000000
     6  H    2.163804   1.082139   2.493121   3.050015   1.758544
     7  C    1.524304   2.559903   2.132095   2.140184   2.786239
     8  C    2.506381   3.744899   2.646741   3.018881   4.090233
     9  H    2.225163   2.728775   3.044779   2.737326   2.560180
    10  H    3.488154   4.592349   3.704611   3.966953   4.791077
    11  H    2.736203   4.124224   2.470264   3.173411   4.671988
    12  C    2.559903   1.524304   2.785105   2.786239   2.140185
    13  C    3.744899   2.506381   3.829401   4.090233   3.018881
    14  H    2.728775   2.225163   2.891892   2.560180   2.737326
    15  H    4.592349   3.488154   4.582455   4.791077   3.966953
    16  H    4.124224   2.736203   4.230801   4.671988   3.173411
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785105   0.000000
     8  C    3.829401   1.314311   0.000000
     9  H    2.891892   1.073974   2.065592   0.000000
    10  H    4.582455   2.084460   1.072934   2.399454   0.000000
    11  H    4.230801   2.080220   1.072870   3.028227   1.836980
    12  C    2.132095   3.917062   5.003397   4.209641   5.947073
    13  C    2.646741   5.003397   6.066165   5.218985   6.976192
    14  H    3.044779   4.209641   5.218985   4.619747   6.215943
    15  H    3.704611   5.947073   6.976192   6.215943   7.926860
    16  H    2.470264   5.158825   6.211524   5.254054   7.031477
                   11         12         13         14         15
    11  H    0.000000
    12  C    5.158824   0.000000
    13  C    6.211524   1.314311   0.000000
    14  H    5.254054   1.073974   2.065592   0.000000
    15  H    7.031476   2.084460   1.072934   2.399454   0.000000
    16  H    6.445919   2.080220   1.072870   3.028227   1.836980
                   16
    16  H    0.000000
 Stoichiometry    C6H10
 Framework group  C1[X(C6H10)]
 Deg. of freedom    42
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.623218   -0.462639    0.206763
      2          6           0       -0.623218    0.462639    0.206762
      3          1           0        0.595454   -1.095147   -0.670841
      4          1           0        0.591910   -1.095810    1.087700
      5          1           0       -0.591910    1.095811    1.087699
      6          1           0       -0.595454    1.095147   -0.670841
      7          6           0        1.932579    0.317780    0.201834
      8          6           0        3.031428   -0.100163   -0.385759
      9          1           0        1.936043    1.259862    0.717479
     10          1           0        3.934433    0.478552   -0.356472
     11          1           0        3.052853   -1.033227   -0.914893
     12          6           0       -1.932579   -0.317780    0.201834
     13          6           0       -3.031428    0.100163   -0.385759
     14          1           0       -1.936043   -1.259862    0.717479
     15          1           0       -3.934433   -0.478553   -0.356471
     16          1           0       -3.052853    1.033227   -0.914893
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     16.6799297      1.2947869      1.2732418
 Standard basis: 3-21G (6D, 7F)
 There are    74 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    74 basis functions,   120 primitive gaussians,    74 cartesian basis functions
    23 alpha electrons       23 beta electrons
       nuclear repulsion energy       211.3483125363 Hartrees.
 NAtoms=   16 NActive=   16 NUniq=   16 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    74 RedAO= T  NBF=    74
 NBsUse=    74 1.00D-06 NBFU=    74
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Harris functional with IExCor=  205 diagonalized for initial guess.
 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 ints in memory in canonical form, NReq=4687320.
 SCF Done:  E(RHF) =  -231.688587659     A.U. after   11 cycles
             Convg  =    0.4364D-08             -V/T =  2.0018
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.004675018   -0.004779366   -0.002448302
      2        6           0.004792975    0.005169680    0.000997157
      3        1           0.002317376    0.001847584    0.001167505
      4        1           0.001139844    0.000169786    0.000713341
      5        1          -0.001226462   -0.000456466    0.000352556
      6        1          -0.002390040   -0.002088000   -0.000273645
      7        6           0.006469224   -0.001043130   -0.000006539
      8        6           0.000144847   -0.001589017   -0.000647511
      9        1           0.000493546   -0.002038415    0.002139750
     10        1          -0.000118626    0.002156603   -0.000328790
     11        1          -0.002098298    0.002254361   -0.001103578
     12        6          -0.006431289    0.001168654   -0.000460251
     13        6          -0.000109913    0.001704605    0.000217655
     14        1          -0.000892517    0.000718323    0.002768504
     15        1           0.000254111   -0.001708308   -0.001337989
     16        1           0.002330241   -0.001486894   -0.001749862
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006469224 RMS     0.002354372

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004871730 RMS     0.001852890
 Search for a local minimum.
 Step number   2 out of a maximum of   78
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01
 SS=  1.41D+00  RLast= 2.75D-01 DXNew= 5.0454D-01 8.2455D-01
 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00235   0.00237   0.00237   0.01243   0.01244
     Eigenvalues ---    0.02678   0.02681   0.02681   0.02682   0.03994
     Eigenvalues ---    0.03998   0.05282   0.05323   0.09180   0.09215
     Eigenvalues ---    0.12742   0.12751   0.14664   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16030   0.20939   0.22000
     Eigenvalues ---    0.22014   0.23578   0.27772   0.28519   0.29053
     Eigenvalues ---    0.36626   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37416
     Eigenvalues ---    0.53930   0.60771
 RFO step:  Lambda=-2.57020443D-03 EMin= 2.34630954D-03
 Quartic linear search produced a step of  0.05576.
 Iteration  1 RMS(Cart)=  0.12253924 RMS(Int)=  0.00755739
 Iteration  2 RMS(Cart)=  0.00997610 RMS(Int)=  0.00004733
 Iteration  3 RMS(Cart)=  0.00004252 RMS(Int)=  0.00003335
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003335
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.93349  -0.00431   0.00130  -0.01501  -0.01371   2.91978
    R2        2.04495   0.00138   0.00128   0.00442   0.00570   2.05065
    R3        2.05097   0.00099   0.00162   0.00348   0.00509   2.05606
    R4        2.88052  -0.00487  -0.00165  -0.01833  -0.01998   2.86054
    R5        2.05097   0.00099   0.00162   0.00348   0.00509   2.05606
    R6        2.04495   0.00138   0.00128   0.00442   0.00570   2.05065
    R7        2.88052  -0.00487  -0.00165  -0.01833  -0.01998   2.86054
    R8        2.48369   0.00396  -0.00431   0.00553   0.00122   2.48491
    R9        2.02952   0.00202   0.00042   0.00578   0.00620   2.03571
   R10        2.02755   0.00002   0.00031   0.00021   0.00052   2.02807
   R11        2.02743   0.00131   0.00030   0.00376   0.00406   2.03149
   R12        2.48369   0.00396  -0.00431   0.00553   0.00122   2.48491
   R13        2.02952   0.00202   0.00042   0.00578   0.00620   2.03571
   R14        2.02755   0.00002   0.00031   0.00021   0.00052   2.02807
   R15        2.02743   0.00131   0.00030   0.00376   0.00406   2.03149
    A1        1.90476   0.00041  -0.00033   0.00250   0.00217   1.90693
    A2        1.90136   0.00075  -0.00052  -0.00270  -0.00324   1.89811
    A3        1.96551  -0.00321   0.00306  -0.01154  -0.00849   1.95702
    A4        1.89287  -0.00128  -0.00099  -0.01351  -0.01455   1.87832
    A5        1.89512   0.00230  -0.00086   0.02184   0.02096   1.91609
    A6        1.90296   0.00105  -0.00043   0.00314   0.00267   1.90563
    A7        1.90135   0.00075  -0.00052  -0.00270  -0.00324   1.89811
    A8        1.90476   0.00041  -0.00033   0.00250   0.00217   1.90693
    A9        1.96551  -0.00321   0.00306  -0.01154  -0.00849   1.95702
   A10        1.89287  -0.00128  -0.00099  -0.01351  -0.01455   1.87832
   A11        1.90296   0.00105  -0.00043   0.00314   0.00267   1.90563
   A12        1.89512   0.00230  -0.00086   0.02184   0.02096   1.91609
   A13        2.16133   0.00231   0.00373   0.01234   0.01604   2.17737
   A14        2.03793  -0.00293  -0.00315  -0.01800  -0.02118   2.01675
   A15        2.08392   0.00061  -0.00058   0.00561   0.00499   2.08890
   A16        2.11756   0.00089   0.00129   0.00619   0.00748   2.12504
   A17        2.11034   0.00259   0.00089   0.01690   0.01778   2.12812
   A18        2.05527  -0.00348  -0.00218  -0.02307  -0.02526   2.03002
   A19        2.16133   0.00231   0.00373   0.01234   0.01604   2.17737
   A20        2.03793  -0.00293  -0.00315  -0.01800  -0.02118   2.01675
   A21        2.08392   0.00061  -0.00058   0.00561   0.00499   2.08890
   A22        2.11756   0.00089   0.00129   0.00619   0.00748   2.12504
   A23        2.11034   0.00259   0.00089   0.01690   0.01778   2.12812
   A24        2.05527  -0.00348  -0.00218  -0.02307  -0.02526   2.03002
    D1       -3.14105  -0.00040   0.00003   0.00032   0.00036  -3.14069
    D2       -1.07724  -0.00127  -0.00168  -0.01608  -0.01775  -1.09499
    D3        1.02867  -0.00017  -0.00103   0.00574   0.00470   1.03338
    D4        1.07833   0.00046   0.00174   0.01672   0.01847   1.09680
    D5       -3.14105  -0.00040   0.00003   0.00032   0.00036  -3.14069
    D6       -1.03513   0.00070   0.00067   0.02214   0.02281  -1.01232
    D7       -1.03513   0.00070   0.00067   0.02214   0.02281  -1.01232
    D8        1.02867  -0.00017  -0.00103   0.00574   0.00470   1.03338
    D9        3.13459   0.00093  -0.00039   0.02756   0.02715  -3.12144
   D10       -2.57448   0.00054   0.00243   0.14343   0.14591  -2.42857
   D11        0.57104   0.00076   0.00265   0.15880   0.16141   0.73244
   D12       -0.46305   0.00058   0.00338   0.15420   0.15760  -0.30544
   D13        2.68247   0.00080   0.00360   0.16956   0.17310   2.85557
   D14        1.59616   0.00095   0.00141   0.15221   0.15368   1.74984
   D15       -1.54151   0.00117   0.00163   0.16758   0.16918  -1.37233
   D16       -2.57448   0.00054   0.00243   0.14343   0.14591  -2.42857
   D17        0.57104   0.00076   0.00265   0.15880   0.16141   0.73244
   D18        1.59616   0.00095   0.00141   0.15221   0.15368   1.74984
   D19       -1.54151   0.00117   0.00163   0.16758   0.16918  -1.37233
   D20       -0.46305   0.00058   0.00338   0.15420   0.15760  -0.30544
   D21        2.68247   0.00080   0.00360   0.16956   0.17310   2.85557
   D22       -3.13177   0.00043   0.00055   0.01882   0.01943  -3.11234
   D23        0.01348   0.00028   0.00075   0.01349   0.01431   0.02778
   D24        0.00580   0.00019   0.00032   0.00302   0.00328   0.00907
   D25       -3.13214   0.00005   0.00053  -0.00231  -0.00184  -3.13398
   D26       -3.13177   0.00043   0.00055   0.01882   0.01943  -3.11234
   D27        0.01348   0.00028   0.00075   0.01349   0.01431   0.02778
   D28        0.00580   0.00019   0.00032   0.00302   0.00328   0.00907
   D29       -3.13214   0.00005   0.00053  -0.00231  -0.00184  -3.13398
         Item               Value     Threshold  Converged?
 Maximum Force            0.004872     0.000450     NO 
 RMS     Force            0.001853     0.000300     NO 
 Maximum Displacement     0.460037     0.001800     NO 
 RMS     Displacement     0.122972     0.001200     NO 
 Predicted change in Energy=-1.761882D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.096016    0.428776    0.400366
      2          6           0        0.510435   -0.955138    0.077449
      3          1           0        0.320637    1.168638   -0.275334
      4          1           0        0.190089    0.708614    1.412110
      5          1           0        0.086729   -1.690267    0.758514
      6          1           0        0.230680   -1.242033   -0.931012
      7          6           0       -1.605890    0.428950    0.292356
      8          6           0       -2.319598    1.399548   -0.234586
      9          1           0       -2.101117   -0.435604    0.701956
     10          1           0       -3.391752    1.361171   -0.262622
     11          1           0       -1.862854    2.275039   -0.659516
     12          6           0        2.018098   -0.962627    0.212660
     13          6           0        2.841795   -1.569292   -0.613528
     14          1           0        2.410506   -0.438278    1.067967
     15          1           0        3.903487   -1.565533   -0.456781
     16          1           0        2.490152   -2.097029   -1.481575
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545082   0.000000
     3  H    1.085157   2.161227   0.000000
     4  H    1.088022   2.156852   1.753891   0.000000
     5  H    2.156853   1.088022   3.049081   2.488474   0.000000
     6  H    2.161227   1.085157   2.499868   3.049081   1.753891
     7  C    1.513732   2.537856   2.140307   2.134854   2.751971
     8  C    2.507962   3.694726   2.650626   3.080183   4.040249
     9  H    2.204210   2.734983   3.064895   2.657665   2.522707
    10  H    3.488665   4.550604   3.717399   4.007511   4.738547
    11  H    2.766541   4.075495   2.477771   3.310573   4.640618
    12  C    2.537856   1.513732   2.767996   2.751970   2.134854
    13  C    3.694726   2.507962   3.737228   4.040249   3.080183
    14  H    2.734982   2.204210   2.958748   2.522706   2.657665
    15  H    4.550604   3.488665   4.510590   4.738546   4.007511
    16  H    4.075495   2.766541   4.101998   4.640618   3.310574
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.767996   0.000000
     8  C    3.737228   1.314955   0.000000
     9  H    2.958748   1.077254   2.071866   0.000000
    10  H    4.510591   2.089579   1.073207   2.413411   0.000000
    11  H    4.101998   2.092878   1.075018   3.042690   1.824885
    12  C    2.140307   3.882798   4.959385   4.181518   5.906979
    13  C    2.650626   4.959385   5.966371   5.239096   6.896946
    14  H    3.064895   4.181518   5.239096   4.526446   6.218897
    15  H    3.717399   5.906979   6.896945   6.218897   7.862811
    16  H    2.477771   5.128836   6.075748   5.348635   6.931218
                   11         12         13         14         15
    11  H    0.000000
    12  C    5.128836   0.000000
    13  C    6.075749   1.314955   0.000000
    14  H    5.348634   1.077254   2.071866   0.000000
    15  H    6.931218   2.089579   1.073207   2.413411   0.000000
    16  H    6.224100   2.092878   1.075018   3.042690   1.824885
                   16
    16  H    0.000000
 Stoichiometry    C6H10
 Framework group  C1[X(C6H10)]
 Deg. of freedom    42
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.604803   -0.480659    0.232759
      2          6           0       -0.604803    0.480660    0.232758
      3          1           0        0.553229   -1.120836   -0.641929
      4          1           0        0.544482   -1.118778    1.111939
      5          1           0       -0.544482    1.118779    1.111937
      6          1           0       -0.553229    1.120835   -0.641931
      7          6           0        1.923601    0.262278    0.246885
      8          6           0        2.982212   -0.076210   -0.455878
      9          1           0        1.969623    1.114794    0.903828
     10          1           0        3.903111    0.470827   -0.389031
     11          1           0        2.974296   -0.915651   -1.127400
     12          6           0       -1.923601   -0.262277    0.246886
     13          6           0       -2.982212    0.076210   -0.455878
     14          1           0       -1.969623   -1.114793    0.903830
     15          1           0       -3.903110   -0.470828   -0.389031
     16          1           0       -2.974296    0.915649   -1.127401
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     15.4937536      1.3154422      1.3105109
 Standard basis: 3-21G (6D, 7F)
 There are    74 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    74 basis functions,   120 primitive gaussians,    74 cartesian basis functions
    23 alpha electrons       23 beta electrons
       nuclear repulsion energy       212.0453770418 Hartrees.
 NAtoms=   16 NActive=   16 NUniq=   16 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    74 RedAO= T  NBF=    74
 NBsUse=    74 1.00D-06 NBFU=    74
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Harris functional with IExCor=  205 diagonalized for initial guess.
 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 ints in memory in canonical form, NReq=4687320.
 SCF Done:  E(RHF) =  -231.690652113     A.U. after   12 cycles
             Convg  =    0.3979D-08             -V/T =  2.0018
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000874519    0.001225896   -0.001554779
      2        6           0.001147756   -0.000321818   -0.001806659
      3        1          -0.000043896    0.000187617    0.001118917
      4        1          -0.000136517   -0.000481813   -0.000113121
      5        1           0.000132359    0.000468071    0.000164212
      6        1          -0.000117633   -0.000722080    0.000868256
      7        6           0.002085876   -0.000749619    0.001728789
      8        6          -0.000707514    0.000648550   -0.001548628
      9        1          -0.000075653    0.000562783    0.000825874
     10        1          -0.000120398   -0.000107020   -0.000403668
     11        1          -0.000116119   -0.000203344    0.000238825
     12        6          -0.002351192   -0.000128236    0.001535220
     13        6           0.000958477    0.000181843   -0.001538756
     14        1          -0.000026906   -0.000902148    0.000435851
     15        1           0.000175409    0.000289033   -0.000273095
     16        1           0.000070469    0.000052287    0.000322764
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002351192 RMS     0.000884211

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001448648 RMS     0.000506108
 Search for a local minimum.
 Step number   3 out of a maximum of   78
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3
 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00
 SS=  1.41D+00  RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00
 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00128   0.00237   0.00237   0.01260   0.01318
     Eigenvalues ---    0.02681   0.02681   0.02682   0.02768   0.04006
     Eigenvalues ---    0.04022   0.05334   0.05344   0.09108   0.09244
     Eigenvalues ---    0.12676   0.12710   0.15839   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16003   0.16383   0.20993   0.21969
     Eigenvalues ---    0.22000   0.23516   0.27416   0.28519   0.30569
     Eigenvalues ---    0.37133   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37316   0.37824
     Eigenvalues ---    0.53930   0.59953
 RFO step:  Lambda=-1.35699728D-03 EMin= 1.28323481D-03
 Quartic linear search produced a step of  0.82903.
 Iteration  1 RMS(Cart)=  0.15709844 RMS(Int)=  0.03593900
 Iteration  2 RMS(Cart)=  0.06572666 RMS(Int)=  0.00202376
 Iteration  3 RMS(Cart)=  0.00318541 RMS(Int)=  0.00004478
 Iteration  4 RMS(Cart)=  0.00000605 RMS(Int)=  0.00004469
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004469
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91978   0.00103  -0.01136   0.01167   0.00031   2.92009
    R2        2.05065  -0.00059   0.00473  -0.00418   0.00055   2.05120
    R3        2.05606  -0.00027   0.00422  -0.00247   0.00176   2.05782
    R4        2.86054  -0.00112  -0.01656   0.00142  -0.01514   2.84539
    R5        2.05606  -0.00027   0.00422  -0.00247   0.00176   2.05782
    R6        2.05065  -0.00059   0.00473  -0.00418   0.00055   2.05120
    R7        2.86054  -0.00112  -0.01656   0.00142  -0.01514   2.84539
    R8        2.48491   0.00145   0.00101   0.00175   0.00276   2.48767
    R9        2.03571  -0.00010   0.00514  -0.00276   0.00237   2.03809
   R10        2.02807   0.00013   0.00043   0.00048   0.00091   2.02897
   R11        2.03149  -0.00031   0.00337  -0.00280   0.00057   2.03206
   R12        2.48491   0.00145   0.00101   0.00175   0.00276   2.48767
   R13        2.03571  -0.00010   0.00514  -0.00276   0.00237   2.03809
   R14        2.02807   0.00013   0.00043   0.00048   0.00091   2.02897
   R15        2.03149  -0.00031   0.00337  -0.00280   0.00057   2.03206
    A1        1.90693   0.00008   0.00180   0.00035   0.00214   1.90907
    A2        1.89811   0.00033  -0.00269   0.00371   0.00101   1.89912
    A3        1.95702  -0.00047  -0.00704   0.00200  -0.00506   1.95197
    A4        1.87832  -0.00023  -0.01206   0.00239  -0.00968   1.86863
    A5        1.91609   0.00035   0.01738  -0.00452   0.01286   1.92894
    A6        1.90563  -0.00006   0.00221  -0.00383  -0.00165   1.90398
    A7        1.89811   0.00033  -0.00269   0.00371   0.00101   1.89912
    A8        1.90693   0.00008   0.00180   0.00035   0.00214   1.90907
    A9        1.95702  -0.00047  -0.00704   0.00200  -0.00505   1.95197
   A10        1.87832  -0.00023  -0.01206   0.00239  -0.00968   1.86863
   A11        1.90563  -0.00006   0.00221  -0.00383  -0.00165   1.90398
   A12        1.91609   0.00035   0.01738  -0.00452   0.01286   1.92894
   A13        2.17737   0.00029   0.01329  -0.00286   0.01029   2.18766
   A14        2.01675  -0.00007  -0.01756   0.00728  -0.01042   2.00633
   A15        2.08890  -0.00021   0.00413  -0.00373   0.00025   2.08916
   A16        2.12504   0.00014   0.00620  -0.00123   0.00495   2.12999
   A17        2.12812  -0.00009   0.01474  -0.00786   0.00686   2.13499
   A18        2.03002  -0.00005  -0.02094   0.00911  -0.01185   2.01816
   A19        2.17737   0.00029   0.01329  -0.00286   0.01029   2.18766
   A20        2.01675  -0.00007  -0.01756   0.00728  -0.01042   2.00633
   A21        2.08890  -0.00021   0.00413  -0.00373   0.00025   2.08916
   A22        2.12504   0.00014   0.00620  -0.00123   0.00495   2.12999
   A23        2.12812  -0.00009   0.01474  -0.00786   0.00686   2.13499
   A24        2.03002  -0.00005  -0.02094   0.00911  -0.01185   2.01816
    D1       -3.14069  -0.00007   0.00030   0.00886   0.00916  -3.13152
    D2       -1.09499  -0.00011  -0.01471   0.01403  -0.00068  -1.09567
    D3        1.03338   0.00008   0.00390   0.00987   0.01376   1.04714
    D4        1.09680  -0.00003   0.01531   0.00368   0.01900   1.11581
    D5       -3.14069  -0.00007   0.00030   0.00886   0.00916  -3.13152
    D6       -1.01232   0.00011   0.01891   0.00469   0.02360  -0.98872
    D7       -1.01232   0.00011   0.01891   0.00469   0.02360  -0.98872
    D8        1.03338   0.00008   0.00390   0.00987   0.01376   1.04714
    D9       -3.12144   0.00026   0.02251   0.00570   0.02820  -3.09325
   D10       -2.42857   0.00088   0.12096   0.16630   0.28726  -2.14132
   D11        0.73244   0.00058   0.13381   0.12467   0.25847   0.99092
   D12       -0.30544   0.00091   0.13066   0.16493   0.29559  -0.00986
   D13        2.85557   0.00060   0.14351   0.12330   0.26680   3.12238
   D14        1.74984   0.00080   0.12740   0.16293   0.29035   2.04018
   D15       -1.37233   0.00050   0.14025   0.12131   0.26156  -1.11077
   D16       -2.42857   0.00088   0.12096   0.16630   0.28726  -2.14132
   D17        0.73244   0.00058   0.13381   0.12467   0.25847   0.99092
   D18        1.74984   0.00080   0.12740   0.16293   0.29034   2.04018
   D19       -1.37233   0.00050   0.14025   0.12131   0.26156  -1.11077
   D20       -0.30544   0.00091   0.13066   0.16492   0.29559  -0.00986
   D21        2.85557   0.00060   0.14351   0.12330   0.26680   3.12238
   D22       -3.11234  -0.00051   0.01611  -0.04588  -0.02976   3.14108
   D23        0.02778  -0.00027   0.01186  -0.03031  -0.01844   0.00935
   D24        0.00907  -0.00019   0.00272  -0.00253   0.00018   0.00925
   D25       -3.13398   0.00005  -0.00153   0.01304   0.01150  -3.12248
   D26       -3.11234  -0.00051   0.01610  -0.04587  -0.02976   3.14108
   D27        0.02778  -0.00027   0.01186  -0.03031  -0.01844   0.00935
   D28        0.00907  -0.00019   0.00272  -0.00253   0.00018   0.00925
   D29       -3.13398   0.00005  -0.00153   0.01304   0.01150  -3.12248
         Item               Value     Threshold  Converged?
 Maximum Force            0.001449     0.000450     NO 
 RMS     Force            0.000506     0.000300     NO 
 Maximum Displacement     0.772424     0.001800     NO 
 RMS     Displacement     0.217014     0.001200     NO 
 Predicted change in Energy=-1.876775D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.062987    0.427340    0.463824
      2          6           0        0.468190   -0.984193    0.127360
      3          1           0        0.380654    1.150115   -0.213652
      4          1           0        0.258547    0.692957    1.469745
      5          1           0        0.009791   -1.702669    0.805206
      6          1           0        0.161353   -1.254314   -0.878165
      7          6           0       -1.565711    0.491672    0.394068
      8          6           0       -2.258270    1.312057   -0.367698
      9          1           0       -2.081196   -0.212498    1.027791
     10          1           0       -3.331925    1.312132   -0.375835
     11          1           0       -1.788027    2.018628   -1.027958
     12          6           0        1.965628   -1.066019    0.262164
     13          6           0        2.797730   -1.424684   -0.692783
     14          1           0        2.350775   -0.793108    1.231887
     15          1           0        3.859464   -1.464203   -0.537992
     16          1           0        2.461366   -1.688279   -1.679540
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545245   0.000000
     3  H    1.085447   2.163151   0.000000
     4  H    1.088951   2.158420   1.748637   0.000000
     5  H    2.158420   1.088951   3.051883   2.498502   0.000000
     6  H    2.163151   1.085447   2.504186   3.051883   1.748637
     7  C    1.505718   2.527066   2.142711   2.127326   2.732466
     8  C    2.508669   3.598810   2.648372   3.177082   3.950744
     9  H    2.191032   2.811700   3.075484   2.547463   2.577282
    10  H    3.489103   4.468466   3.719650   4.084242   4.653058
    11  H    2.780895   3.929658   2.473982   3.490615   4.521138
    12  C    2.527066   1.505718   2.765826   2.732466   2.127326
    13  C    3.598810   2.508669   3.563904   3.950744   3.177082
    14  H    2.811700   2.191032   3.122031   2.577282   2.547463
    15  H    4.468466   3.489103   4.363711   4.653058   4.084242
    16  H    3.929658   2.780895   3.812437   4.521139   3.490615
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.765826   0.000000
     8  C    3.563904   1.316418   0.000000
     9  H    3.122031   1.078510   2.074370   0.000000
    10  H    4.363711   2.094138   1.073686   2.420534   0.000000
    11  H    3.812436   2.098375   1.075320   3.047945   1.818797
    12  C    2.142711   3.861885   4.888075   4.206122   5.841807
    13  C    2.648372   4.888075   5.758347   5.313538   6.720363
    14  H    3.075484   4.206122   5.313538   4.474498   6.269760
    15  H    3.719650   5.841807   6.720364   6.269759   7.710409
    16  H    2.473982   5.026866   5.744380   5.490213   6.653145
                   11         12         13         14         15
    11  H    0.000000
    12  C    5.026866   0.000000
    13  C    5.744380   1.316418   0.000000
    14  H    5.490213   1.078510   2.074370   0.000000
    15  H    6.653145   2.094138   1.073686   2.420534   0.000000
    16  H    5.676536   2.098375   1.075320   3.047945   1.818797
                   16
    16  H    0.000000
 Stoichiometry    C6H10
 Framework group  C1[X(C6H10)]
 Deg. of freedom    42
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.573476   -0.285742   -0.517756
      2          6           0       -0.573476   -0.285742    0.517756
      3          1           0        0.483463    0.588343   -1.154990
      4          1           0        0.468412   -1.160226   -1.158110
      5          1           0       -0.468412   -1.160226    1.158110
      6          1           0       -0.483463    0.588344    1.154989
      7          6           0        1.925567   -0.319525    0.143979
      8          6           0        2.879057    0.572069   -0.025945
      9          1           0        2.085300   -1.152293    0.810437
     10          1           0        3.825883    0.495902    0.474575
     11          1           0        2.758927    1.427466   -0.666398
     12          6           0       -1.925567   -0.319525   -0.143979
     13          6           0       -2.879057    0.572069    0.025945
     14          1           0       -2.085300   -1.152294   -0.810436
     15          1           0       -3.825883    0.495902   -0.474574
     16          1           0       -2.758927    1.427466    0.666397
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     13.3129497      1.3832623      1.3538269
 Standard basis: 3-21G (6D, 7F)
 There are    74 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    74 basis functions,   120 primitive gaussians,    74 cartesian basis functions
    23 alpha electrons       23 beta electrons
       nuclear repulsion energy       212.9139738324 Hartrees.
 NAtoms=   16 NActive=   16 NUniq=   16 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    74 RedAO= T  NBF=    74
 NBsUse=    74 1.00D-06 NBFU=    74
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Harris functional with IExCor=  205 diagonalized for initial guess.
 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 ints in memory in canonical form, NReq=4687320.
 SCF Done:  E(RHF) =  -231.692267174     A.U. after   13 cycles
             Convg  =    0.7715D-08             -V/T =  2.0018
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002282042    0.004561173    0.000767625
      2        6          -0.002184917   -0.004239783   -0.001962545
      3        1          -0.000901265   -0.000885038   -0.000040481
      4        1          -0.000094385   -0.000928421   -0.000505937
      5        1           0.000131835    0.001052341    0.000045190
      6        1           0.000860467    0.000750025    0.000542480
      7        6          -0.002335009   -0.000956844    0.000135793
      8        6          -0.000223671   -0.000057040   -0.001681897
      9        1          -0.000303998    0.001384754   -0.000102335
     10        1           0.000104435   -0.000785627    0.000696206
     11        1           0.001047872   -0.000282507    0.001248044
     12        6           0.002247156    0.000666155    0.000944805
     13        6           0.000472055    0.000878799   -0.001373639
     14        1           0.000371816   -0.001160334   -0.000731932
     15        1          -0.000239896    0.000337461    0.000970258
     16        1          -0.001234539   -0.000335115    0.001048365
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004561173 RMS     0.001361099

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002131340 RMS     0.000775755
 Search for a local minimum.
 Step number   4 out of a maximum of   78
 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    3    4
 DE= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01
 SS=  1.41D+00  RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00
 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00171   0.00237   0.00238   0.01265   0.01350
     Eigenvalues ---    0.02681   0.02682   0.02718   0.02773   0.04007
     Eigenvalues ---    0.04075   0.05333   0.05420   0.09075   0.09264
     Eigenvalues ---    0.12693   0.12705   0.15972   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16004   0.16792   0.21424   0.21940
     Eigenvalues ---    0.22000   0.23514   0.27629   0.28519   0.30659
     Eigenvalues ---    0.37163   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37232   0.37275   0.37767
     Eigenvalues ---    0.53930   0.60697
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3
 RFO step:  Lambda=-1.04504621D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.28166   -0.28166
 Iteration  1 RMS(Cart)=  0.10733845 RMS(Int)=  0.00574860
 Iteration  2 RMS(Cart)=  0.00786866 RMS(Int)=  0.00004385
 Iteration  3 RMS(Cart)=  0.00002587 RMS(Int)=  0.00004015
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004015
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.92009   0.00213   0.00009   0.00643   0.00651   2.92660
    R2        2.05120  -0.00093   0.00015  -0.00255  -0.00240   2.04880
    R3        2.05782  -0.00072   0.00049  -0.00230  -0.00181   2.05601
    R4        2.84539   0.00166  -0.00427   0.00715   0.00289   2.84828
    R5        2.05782  -0.00072   0.00049  -0.00230  -0.00181   2.05601
    R6        2.05120  -0.00093   0.00015  -0.00255  -0.00240   2.04880
    R7        2.84539   0.00166  -0.00427   0.00715   0.00289   2.84828
    R8        2.48767  -0.00134   0.00078  -0.00226  -0.00148   2.48619
    R9        2.03809  -0.00082   0.00067  -0.00221  -0.00154   2.03655
   R10        2.02897  -0.00011   0.00026  -0.00055  -0.00030   2.02867
   R11        2.03206  -0.00049   0.00016  -0.00110  -0.00094   2.03112
   R12        2.48767  -0.00134   0.00078  -0.00226  -0.00148   2.48619
   R13        2.03809  -0.00082   0.00067  -0.00221  -0.00154   2.03655
   R14        2.02897  -0.00011   0.00026  -0.00055  -0.00030   2.02867
   R15        2.03206  -0.00049   0.00016  -0.00110  -0.00094   2.03112
    A1        1.90907  -0.00010   0.00060  -0.00520  -0.00463   1.90444
    A2        1.89912  -0.00019   0.00028  -0.00095  -0.00065   1.89847
    A3        1.95197  -0.00032  -0.00142  -0.00551  -0.00696   1.94501
    A4        1.86863   0.00040  -0.00273   0.00921   0.00647   1.87511
    A5        1.92894  -0.00018   0.00362  -0.00454  -0.00097   1.92798
    A6        1.90398   0.00043  -0.00046   0.00775   0.00728   1.91127
    A7        1.89912  -0.00019   0.00028  -0.00095  -0.00065   1.89847
    A8        1.90907  -0.00010   0.00060  -0.00520  -0.00463   1.90444
    A9        1.95197  -0.00032  -0.00142  -0.00551  -0.00696   1.94501
   A10        1.86863   0.00040  -0.00273   0.00921   0.00647   1.87511
   A11        1.90398   0.00043  -0.00046   0.00775   0.00728   1.91127
   A12        1.92894  -0.00018   0.00362  -0.00454  -0.00097   1.92798
   A13        2.18766  -0.00145   0.00290  -0.00837  -0.00552   2.18214
   A14        2.00633   0.00152  -0.00294   0.00945   0.00646   2.01279
   A15        2.08916  -0.00007   0.00007  -0.00093  -0.00091   2.08825
   A16        2.12999  -0.00047   0.00139  -0.00354  -0.00226   2.12773
   A17        2.13499  -0.00119   0.00193  -0.00759  -0.00577   2.12922
   A18        2.01816   0.00166  -0.00334   0.01137   0.00792   2.02609
   A19        2.18766  -0.00145   0.00290  -0.00837  -0.00552   2.18215
   A20        2.00633   0.00152  -0.00294   0.00945   0.00646   2.01279
   A21        2.08916  -0.00007   0.00007  -0.00093  -0.00091   2.08825
   A22        2.12999  -0.00047   0.00139  -0.00354  -0.00226   2.12773
   A23        2.13499  -0.00119   0.00193  -0.00759  -0.00577   2.12922
   A24        2.01816   0.00166  -0.00334   0.01137   0.00792   2.02609
    D1       -3.13152   0.00028   0.00258   0.02604   0.02861  -3.10292
    D2       -1.09567   0.00060  -0.00019   0.03363   0.03341  -1.06225
    D3        1.04714   0.00009   0.00388   0.02047   0.02434   1.07148
    D4        1.11581  -0.00003   0.00535   0.01844   0.02380   1.13961
    D5       -3.13152   0.00028   0.00258   0.02604   0.02861  -3.10292
    D6       -0.98872  -0.00023   0.00665   0.01288   0.01954  -0.96918
    D7       -0.98872  -0.00023   0.00665   0.01288   0.01954  -0.96918
    D8        1.04714   0.00009   0.00388   0.02047   0.02434   1.07148
    D9       -3.09325  -0.00043   0.00794   0.00731   0.01527  -3.07797
   D10       -2.14132   0.00030   0.08091   0.05860   0.13948  -2.00184
   D11        0.99092   0.00038   0.07280   0.07732   0.15012   1.14104
   D12       -0.00986  -0.00018   0.08325   0.04490   0.12813   0.11827
   D13        3.12238  -0.00010   0.07515   0.06362   0.13878  -3.02203
   D14        2.04018   0.00046   0.08178   0.05811   0.13989   2.18007
   D15       -1.11077   0.00054   0.07367   0.07683   0.15053  -0.96024
   D16       -2.14132   0.00030   0.08091   0.05860   0.13948  -2.00184
   D17        0.99092   0.00038   0.07280   0.07731   0.15012   1.14104
   D18        2.04018   0.00046   0.08178   0.05811   0.13989   2.18007
   D19       -1.11077   0.00054   0.07367   0.07683   0.15053  -0.96024
   D20       -0.00986  -0.00018   0.08325   0.04490   0.12813   0.11827
   D21        3.12238  -0.00010   0.07515   0.06361   0.13877  -3.02204
   D22        3.14108   0.00002  -0.00838   0.01438   0.00597  -3.13614
   D23        0.00935  -0.00057  -0.00519  -0.01740  -0.02261  -0.01327
   D24        0.00925  -0.00007   0.00005  -0.00521  -0.00513   0.00412
   D25       -3.12248  -0.00066   0.00324  -0.03698  -0.03372   3.12699
   D26        3.14108   0.00002  -0.00838   0.01438   0.00597  -3.13614
   D27        0.00935  -0.00057  -0.00519  -0.01740  -0.02261  -0.01327
   D28        0.00925  -0.00007   0.00005  -0.00521  -0.00513   0.00412
   D29       -3.12248  -0.00066   0.00324  -0.03698  -0.03372   3.12699
         Item               Value     Threshold  Converged?
 Maximum Force            0.002131     0.000450     NO 
 RMS     Force            0.000776     0.000300     NO 
 Maximum Displacement     0.399214     0.001800     NO 
 RMS     Displacement     0.106916     0.001200     NO 
 Predicted change in Energy=-3.230981D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.044265    0.430860    0.485086
      2          6           0        0.446636   -0.997084    0.140935
      3          1           0        0.402734    1.136253   -0.206329
      4          1           0        0.302121    0.689053    1.483628
      5          1           0       -0.035500   -1.704446    0.812438
      6          1           0        0.137879   -1.245068   -0.868329
      7          6           0       -1.547783    0.523788    0.434214
      8          6           0       -2.230874    1.249691   -0.424476
      9          1           0       -2.071042   -0.061086    1.172829
     10          1           0       -3.303822    1.282818   -0.412361
     11          1           0       -1.747634    1.857142   -1.167934
     12          6           0        1.943171   -1.113118    0.277723
     13          6           0        2.776698   -1.341264   -0.714286
     14          1           0        2.325028   -0.996113    1.278684
     15          1           0        3.836021   -1.419467   -0.558792
     16          1           0        2.436014   -1.477025   -1.724608
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548692   0.000000
     3  H    1.084177   2.161861   0.000000
     4  H    1.087995   2.160270   1.751018   0.000000
     5  H    2.160270   1.087995   3.049508   2.508649   0.000000
     6  H    2.161861   1.084177   2.485776   3.049508   1.751018
     7  C    1.507246   2.525227   2.142411   2.133243   2.719389
     8  C    2.505803   3.540727   2.645061   3.220441   3.882853
     9  H    2.196094   2.877430   3.074941   2.508228   2.640823
    10  H    3.486539   4.423802   3.715170   4.117057   4.594105
    11  H    2.769155   3.830739   2.463422   3.549184   4.420201
    12  C    2.525226   1.507246   2.768920   2.719388   2.133243
    13  C    3.540727   2.505803   3.468690   3.882852   3.220441
    14  H    2.877429   2.196094   3.232253   2.640821   2.508229
    15  H    4.423801   3.486539   4.294578   4.594104   4.117057
    16  H    3.830739   2.769155   3.642612   4.420201   3.549184
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.768921   0.000000
     8  C    3.468691   1.315636   0.000000
     9  H    3.232255   1.077696   2.072454   0.000000
    10  H    4.294580   2.092006   1.073527   2.416330   0.000000
    11  H    3.642612   2.093956   1.074824   3.043577   1.822762
    12  C    2.142411   3.858848   4.847536   4.245220   5.809273
    13  C    2.645061   4.847536   5.645601   5.357298   6.629456
    14  H    3.074942   4.245219   5.357297   4.495655   6.303738
    15  H    3.715170   5.809273   6.629455   6.303738   7.635519
    16  H    2.463422   4.953222   5.559242   5.541984   6.502649
                   11         12         13         14         15
    11  H    0.000000
    12  C    4.953221   0.000000
    13  C    5.559242   1.315636   0.000000
    14  H    5.541983   1.077696   2.072454   0.000000
    15  H    6.502647   2.092006   1.073527   2.416330   0.000000
    16  H    5.378612   2.093956   1.074824   3.043577   1.822762
                   16
    16  H    0.000000
 Stoichiometry    C6H10
 Framework group  C1[X(C6H10)]
 Deg. of freedom    42
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.555722   -0.302451   -0.539244
      2          6           0       -0.555722   -0.302451    0.539245
      3          1           0        0.449210    0.580816   -1.158869
      4          1           0        0.420034   -1.169807   -1.181906
      5          1           0       -0.420034   -1.169808    1.181906
      6          1           0       -0.449211    0.580815    1.158871
      7          6           0        1.927620   -0.347072    0.083407
      8          6           0        2.822790    0.614109    0.007904
      9          1           0        2.159732   -1.250541    0.623126
     10          1           0        3.789021    0.527059    0.467556
     11          1           0        2.636286    1.524955   -0.531376
     12          6           0       -1.927620   -0.347072   -0.083407
     13          6           0       -2.822790    0.614109   -0.007904
     14          1           0       -2.159731   -1.250540   -0.623129
     15          1           0       -3.789020    0.527060   -0.467558
     16          1           0       -2.636286    1.524955    0.531378
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     12.5002066      1.4220088      1.3773748
 Standard basis: 3-21G (6D, 7F)
 There are    74 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    74 basis functions,   120 primitive gaussians,    74 cartesian basis functions
    23 alpha electrons       23 beta electrons
       nuclear repulsion energy       213.3721927425 Hartrees.
 NAtoms=   16 NActive=   16 NUniq=   16 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    74 RedAO= T  NBF=    74
 NBsUse=    74 1.00D-06 NBFU=    74
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Harris functional with IExCor=  205 diagonalized for initial guess.
 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 ints in memory in canonical form, NReq=4687320.
 SCF Done:  E(RHF) =  -231.692525846     A.U. after   12 cycles
             Convg  =    0.3324D-08             -V/T =  2.0017
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000756568    0.001831558    0.000341214
      2        6          -0.000724480   -0.001725501   -0.000735839
      3        1          -0.000341101   -0.000400748   -0.000157768
      4        1          -0.000381139   -0.000256948   -0.000525237
      5        1           0.000445178    0.000468917   -0.000262844
      6        1           0.000344447    0.000411837    0.000116518
      7        6          -0.000839838    0.000586977    0.001946570
      8        6          -0.000378647    0.001407097   -0.000209502
      9        1          -0.000028633   -0.000285108   -0.000821810
     10        1           0.000033533   -0.000737643   -0.000195333
     11        1           0.000372195   -0.000522999   -0.000007438
     12        6           0.000560088   -0.001512574    0.001495577
     13        6           0.000462590   -0.001129225   -0.000823293
     14        1           0.000140543    0.000655342   -0.000555089
     15        1          -0.000033588    0.000737396    0.000195960
     16        1          -0.000387715    0.000471620    0.000198314
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001946570 RMS     0.000752527

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001833906 RMS     0.000448561
 Search for a local minimum.
 Step number   5 out of a maximum of   78
 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    4    5
 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01
 SS=  1.41D+00  RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00
 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00188   0.00237   0.00238   0.01261   0.01509
     Eigenvalues ---    0.02673   0.02681   0.02682   0.03334   0.04068
     Eigenvalues ---    0.04070   0.05324   0.05359   0.08987   0.09165
     Eigenvalues ---    0.12639   0.12639   0.15447   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16005   0.16084   0.20735   0.21946
     Eigenvalues ---    0.22000   0.23423   0.27438   0.28519   0.30016
     Eigenvalues ---    0.36862   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37241   0.37255   0.37593
     Eigenvalues ---    0.53930   0.60547
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3
 RFO step:  Lambda=-4.23025879D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.81104    0.22207   -0.03311
 Iteration  1 RMS(Cart)=  0.01280086 RMS(Int)=  0.00012291
 Iteration  2 RMS(Cart)=  0.00018280 RMS(Int)=  0.00003524
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00003524
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.92660   0.00183  -0.00122   0.00614   0.00492   2.93153
    R2        2.04880  -0.00030   0.00047  -0.00141  -0.00094   2.04786
    R3        2.05601  -0.00066   0.00040  -0.00230  -0.00190   2.05411
    R4        2.84828   0.00084  -0.00105   0.00457   0.00352   2.85181
    R5        2.05601  -0.00066   0.00040  -0.00230  -0.00190   2.05411
    R6        2.04880  -0.00030   0.00047  -0.00141  -0.00094   2.04786
    R7        2.84828   0.00084  -0.00105   0.00457   0.00352   2.85181
    R8        2.48619   0.00034   0.00037   0.00053   0.00090   2.48709
    R9        2.03655  -0.00039   0.00037  -0.00138  -0.00101   2.03554
   R10        2.02867  -0.00006   0.00009  -0.00040  -0.00032   2.02836
   R11        2.03112  -0.00012   0.00020  -0.00043  -0.00023   2.03089
   R12        2.48619   0.00034   0.00037   0.00053   0.00090   2.48709
   R13        2.03655  -0.00039   0.00037  -0.00138  -0.00101   2.03554
   R14        2.02867  -0.00006   0.00009  -0.00040  -0.00032   2.02836
   R15        2.03112  -0.00012   0.00020  -0.00043  -0.00023   2.03089
    A1        1.90444  -0.00017   0.00095  -0.00314  -0.00219   1.90225
    A2        1.89847  -0.00008   0.00016  -0.00029  -0.00014   1.89833
    A3        1.94501   0.00035   0.00115  -0.00215  -0.00100   1.94401
    A4        1.87511   0.00024  -0.00154   0.00524   0.00370   1.87881
    A5        1.92798  -0.00021   0.00061  -0.00240  -0.00179   1.92619
    A6        1.91127  -0.00013  -0.00143   0.00303   0.00160   1.91287
    A7        1.89847  -0.00008   0.00016  -0.00029  -0.00014   1.89833
    A8        1.90444  -0.00017   0.00095  -0.00314  -0.00219   1.90225
    A9        1.94501   0.00035   0.00115  -0.00215  -0.00100   1.94401
   A10        1.87511   0.00024  -0.00154   0.00524   0.00370   1.87881
   A11        1.91127  -0.00013  -0.00143   0.00303   0.00160   1.91287
   A12        1.92798  -0.00021   0.00061  -0.00240  -0.00179   1.92619
   A13        2.18214  -0.00079   0.00138  -0.00595  -0.00468   2.17747
   A14        2.01279   0.00063  -0.00157   0.00552   0.00384   2.01663
   A15        2.08825   0.00016   0.00018   0.00046   0.00053   2.08878
   A16        2.12773  -0.00009   0.00059  -0.00163  -0.00107   2.12666
   A17        2.12922  -0.00044   0.00132  -0.00405  -0.00278   2.12645
   A18        2.02609   0.00055  -0.00189   0.00591   0.00399   2.03007
   A19        2.18215  -0.00079   0.00138  -0.00595  -0.00468   2.17747
   A20        2.01279   0.00063  -0.00157   0.00552   0.00384   2.01663
   A21        2.08825   0.00016   0.00018   0.00046   0.00053   2.08878
   A22        2.12773  -0.00009   0.00059  -0.00163  -0.00107   2.12666
   A23        2.12922  -0.00044   0.00132  -0.00405  -0.00278   2.12645
   A24        2.02609   0.00055  -0.00189   0.00591   0.00399   2.03007
    D1       -3.10292   0.00004  -0.00510   0.00714   0.00204  -3.10088
    D2       -1.06225   0.00019  -0.00634   0.01150   0.00517  -1.05709
    D3        1.07148   0.00004  -0.00414   0.00491   0.00077   1.07225
    D4        1.13961  -0.00010  -0.00387   0.00278  -0.00109   1.13852
    D5       -3.10292   0.00004  -0.00510   0.00714   0.00204  -3.10088
    D6       -0.96918  -0.00011  -0.00291   0.00055  -0.00236  -0.97154
    D7       -0.96918  -0.00011  -0.00291   0.00055  -0.00236  -0.97154
    D8        1.07148   0.00004  -0.00414   0.00491   0.00077   1.07225
    D9       -3.07797  -0.00012  -0.00195  -0.00168  -0.00363  -3.08160
   D10       -2.00184   0.00026  -0.01684   0.02758   0.01075  -1.99108
   D11        1.14104  -0.00029  -0.01981   0.00250  -0.01732   1.12373
   D12        0.11827   0.00013  -0.01442   0.02048   0.00607   0.12434
   D13       -3.02203  -0.00042  -0.01739  -0.00460  -0.02200  -3.04404
   D14        2.18007   0.00023  -0.01682   0.02732   0.01051   2.19057
   D15       -0.96024  -0.00032  -0.01978   0.00223  -0.01756  -0.97780
   D16       -2.00184   0.00026  -0.01684   0.02758   0.01075  -1.99108
   D17        1.14104  -0.00029  -0.01981   0.00250  -0.01731   1.12373
   D18        2.18007   0.00023  -0.01682   0.02732   0.01051   2.19057
   D19       -0.96024  -0.00032  -0.01978   0.00223  -0.01756  -0.97780
   D20        0.11827   0.00013  -0.01442   0.02048   0.00607   0.12434
   D21       -3.02204  -0.00042  -0.01739  -0.00460  -0.02200  -3.04403
   D22       -3.13614  -0.00088  -0.00211  -0.02737  -0.02946   3.11759
   D23       -0.01327   0.00005   0.00366  -0.01175  -0.00807  -0.02134
   D24        0.00412  -0.00031   0.00098  -0.00127  -0.00031   0.00381
   D25        3.12699   0.00063   0.00675   0.01434   0.02108  -3.13512
   D26       -3.13614  -0.00088  -0.00211  -0.02736  -0.02946   3.11759
   D27       -0.01327   0.00005   0.00366  -0.01175  -0.00807  -0.02134
   D28        0.00412  -0.00031   0.00098  -0.00127  -0.00031   0.00381
   D29        3.12699   0.00063   0.00675   0.01434   0.02107  -3.13512
         Item               Value     Threshold  Converged?
 Maximum Force            0.001834     0.000450     NO 
 RMS     Force            0.000449     0.000300     NO 
 Maximum Displacement     0.042962     0.001800     NO 
 RMS     Displacement     0.012897     0.001200     NO 
 Predicted change in Energy=-8.918776D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.042017    0.430918    0.493882
      2          6           0        0.443094   -1.001427    0.148076
      3          1           0        0.406095    1.132198   -0.200213
      4          1           0        0.305925    0.686668    1.491416
      5          1           0       -0.040527   -1.706108    0.819702
      6          1           0        0.133473   -1.244469   -0.861592
      7          6           0       -1.546995    0.529687    0.441891
      8          6           0       -2.221998    1.252044   -0.426859
      9          1           0       -2.076839   -0.065131    1.166967
     10          1           0       -3.295155    1.271277   -0.435095
     11          1           0       -1.729022    1.853347   -1.168742
     12          6           0        1.941475   -1.122020    0.281215
     13          6           0        2.768385   -1.341754   -0.718831
     14          1           0        2.331473   -0.989924    1.276570
     15          1           0        3.830418   -1.397791   -0.573752
     16          1           0        2.417598   -1.472581   -1.726211
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551298   0.000000
     3  H    1.083681   2.162181   0.000000
     4  H    1.086989   2.161721   1.752181   0.000000
     5  H    2.161721   1.086989   3.048881   2.509303   0.000000
     6  H    2.162181   1.083681   2.481993   3.048881   1.752181
     7  C    1.509111   2.528060   2.142399   2.135288   2.722308
     8  C    2.504861   3.537145   2.640569   3.223325   3.881159
     9  H    2.199911   2.874865   3.076969   2.519530   2.638174
    10  H    3.485987   4.413589   3.711301   4.125650   4.586059
    11  H    2.762899   3.821234   2.452922   3.546631   4.413009
    12  C    2.528059   1.509111   2.769597   2.722308   2.135289
    13  C    3.537145   2.504861   3.459742   3.881159   3.223325
    14  H    2.874865   2.199911   3.223565   2.638174   2.519530
    15  H    4.413589   3.485987   4.273917   4.586059   4.125650
    16  H    3.821234   2.762899   3.627629   4.413009   3.546631
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.769597   0.000000
     8  C    3.459742   1.316114   0.000000
     9  H    3.223565   1.077163   2.072753   0.000000
    10  H    4.273917   2.091679   1.073360   2.415964   0.000000
    11  H    3.627629   2.092689   1.074700   3.042544   1.824778
    12  C    2.142399   3.863078   4.844797   4.248343   5.802005
    13  C    2.640569   4.844797   5.631781   5.353708   6.608702
    14  H    3.076968   4.248343   5.353708   4.505604   6.300934
    15  H    3.711301   5.802005   6.608702   6.300933   7.610317
    16  H    2.452923   4.942443   5.535139   5.527329   6.467711
                   11         12         13         14         15
    11  H    0.000000
    12  C    4.942442   0.000000
    13  C    5.535138   1.316114   0.000000
    14  H    5.527329   1.077163   2.072753   0.000000
    15  H    6.467711   2.091679   1.073360   2.415964   0.000000
    16  H    5.344814   2.092689   1.074700   3.042544   1.824778
                   16
    16  H    0.000000
 Stoichiometry    C6H10
 Framework group  C1[X(C6H10)]
 Deg. of freedom    42
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.554924   -0.308449   -0.541932
      2          6           0       -0.554924   -0.308450    0.541932
      3          1           0        0.446193    0.576420   -1.158008
      4          1           0        0.417514   -1.175346   -1.183145
      5          1           0       -0.417514   -1.175347    1.183145
      6          1           0       -0.446193    0.576419    1.158009
      7          6           0        1.929942   -0.350595    0.078521
      8          6           0        2.815884    0.619986    0.006152
      9          1           0        2.161870   -1.244121    0.633589
     10          1           0        3.774208    0.548915    0.484343
     11          1           0        2.618707    1.528485   -0.533042
     12          6           0       -1.929942   -0.350595   -0.078522
     13          6           0       -2.815884    0.619986   -0.006152
     14          1           0       -2.161870   -1.244121   -0.633589
     15          1           0       -3.774208    0.548915   -0.484343
     16          1           0       -2.618707    1.528485    0.533043
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     12.3517480      1.4261405      1.3802677
 Standard basis: 3-21G (6D, 7F)
 There are    74 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    74 basis functions,   120 primitive gaussians,    74 cartesian basis functions
    23 alpha electrons       23 beta electrons
       nuclear repulsion energy       213.3581616114 Hartrees.
 NAtoms=   16 NActive=   16 NUniq=   16 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    74 RedAO= T  NBF=    74
 NBsUse=    74 1.00D-06 NBFU=    74
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Harris functional with IExCor=  205 diagonalized for initial guess.
 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 ints in memory in canonical form, NReq=4687320.
 SCF Done:  E(RHF) =  -231.692591466     A.U. after   10 cycles
             Convg  =    0.2732D-08             -V/T =  2.0018
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000016425    0.000853454    0.000550386
      2        6          -0.000032128   -0.001014000    0.000046797
      3        1          -0.000111578   -0.000007924   -0.000015501
      4        1           0.000003844    0.000012636   -0.000074037
      5        1           0.000007894    0.000026122   -0.000070077
      6        1           0.000112222    0.000010070    0.000007529
      7        6           0.000067417   -0.000594735   -0.000487900
      8        6           0.000017670   -0.000160853   -0.000234612
      9        1           0.000092222    0.000216428    0.000088998
     10        1          -0.000025365    0.000197699    0.000153570
     11        1           0.000014595    0.000064212    0.000178785
     12        6          -0.000017185    0.000760829   -0.000130111
     13        6           0.000011365    0.000256928   -0.000122737
     14        1          -0.000095729   -0.000227996   -0.000045838
     15        1           0.000009930   -0.000248749    0.000036346
     16        1          -0.000038749   -0.000144121    0.000118403
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001014000 RMS     0.000280637

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000558715 RMS     0.000130255
 Search for a local minimum.
 Step number   6 out of a maximum of   78
 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    4    5    6
 DE= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01
 SS=  1.41D+00  RLast= 7.59D-02 DXNew= 2.5201D+00 2.2774D-01
 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00213   0.00237   0.00239   0.01260   0.01677
     Eigenvalues ---    0.02676   0.02681   0.02681   0.03854   0.04084
     Eigenvalues ---    0.04224   0.05199   0.05367   0.08968   0.09141
     Eigenvalues ---    0.12530   0.12626   0.14603   0.15996   0.16000
     Eigenvalues ---    0.16000   0.16017   0.16035   0.20308   0.21954
     Eigenvalues ---    0.22001   0.23439   0.27717   0.28519   0.28936
     Eigenvalues ---    0.36564   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37237   0.37255   0.37556
     Eigenvalues ---    0.53930   0.60468
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3
 RFO step:  Lambda=-4.20951698D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.80237    0.21940   -0.10375    0.08198
 Iteration  1 RMS(Cart)=  0.01599658 RMS(Int)=  0.00012559
 Iteration  2 RMS(Cart)=  0.00022320 RMS(Int)=  0.00001042
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00001042
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.93153   0.00056  -0.00086   0.00269   0.00184   2.93336
    R2        2.04786  -0.00004   0.00009  -0.00019  -0.00010   2.04776
    R3        2.05411  -0.00006   0.00019  -0.00046  -0.00027   2.05384
    R4        2.85181  -0.00017   0.00061  -0.00060   0.00001   2.85181
    R5        2.05411  -0.00006   0.00019  -0.00046  -0.00027   2.05384
    R6        2.04786  -0.00004   0.00009  -0.00019  -0.00010   2.04776
    R7        2.85181  -0.00017   0.00061  -0.00060   0.00001   2.85181
    R8        2.48709  -0.00001  -0.00044   0.00062   0.00018   2.48728
    R9        2.03554  -0.00010  -0.00003  -0.00030  -0.00033   2.03521
   R10        2.02836   0.00003  -0.00002   0.00007   0.00005   2.02841
   R11        2.03089  -0.00008  -0.00002  -0.00020  -0.00022   2.03067
   R12        2.48709  -0.00001  -0.00044   0.00062   0.00018   2.48728
   R13        2.03554  -0.00010  -0.00003  -0.00030  -0.00033   2.03521
   R14        2.02836   0.00003  -0.00002   0.00007   0.00005   2.02841
   R15        2.03089  -0.00008  -0.00002  -0.00020  -0.00022   2.03067
    A1        1.90225   0.00011   0.00016   0.00030   0.00045   1.90270
    A2        1.89833   0.00004  -0.00007   0.00072   0.00065   1.89899
    A3        1.94401  -0.00020   0.00046  -0.00047  -0.00002   1.94399
    A4        1.87881  -0.00002   0.00020   0.00011   0.00032   1.87913
    A5        1.92619  -0.00005  -0.00072  -0.00081  -0.00154   1.92465
    A6        1.91287   0.00011  -0.00002   0.00019   0.00017   1.91304
    A7        1.89833   0.00004  -0.00007   0.00072   0.00065   1.89899
    A8        1.90225   0.00011   0.00016   0.00030   0.00045   1.90270
    A9        1.94401  -0.00020   0.00046  -0.00047  -0.00001   1.94399
   A10        1.87881  -0.00002   0.00020   0.00011   0.00032   1.87913
   A11        1.91287   0.00011  -0.00002   0.00019   0.00017   1.91304
   A12        1.92619  -0.00005  -0.00072  -0.00081  -0.00154   1.92465
   A13        2.17747  -0.00004  -0.00004  -0.00036  -0.00036   2.17710
   A14        2.01663  -0.00002   0.00024  -0.00009   0.00018   2.01681
   A15        2.08878   0.00007  -0.00015   0.00047   0.00036   2.08914
   A16        2.12666   0.00005  -0.00024   0.00041   0.00018   2.12684
   A17        2.12645  -0.00008  -0.00014  -0.00044  -0.00057   2.12588
   A18        2.03007   0.00003   0.00036   0.00002   0.00039   2.03046
   A19        2.17747  -0.00004  -0.00004  -0.00036  -0.00036   2.17710
   A20        2.01663  -0.00002   0.00024  -0.00009   0.00018   2.01681
   A21        2.08878   0.00007  -0.00015   0.00047   0.00036   2.08914
   A22        2.12666   0.00005  -0.00024   0.00041   0.00018   2.12684
   A23        2.12645  -0.00008  -0.00014  -0.00044  -0.00057   2.12588
   A24        2.03007   0.00003   0.00036   0.00002   0.00039   2.03046
    D1       -3.10088   0.00004  -0.00053  -0.00580  -0.00633  -3.10720
    D2       -1.05709   0.00010  -0.00024  -0.00509  -0.00533  -1.06241
    D3        1.07225  -0.00001  -0.00075  -0.00621  -0.00696   1.06529
    D4        1.13852  -0.00003  -0.00083  -0.00650  -0.00733   1.13119
    D5       -3.10088   0.00004  -0.00053  -0.00580  -0.00633  -3.10720
    D6       -0.97154  -0.00007  -0.00104  -0.00692  -0.00796  -0.97950
    D7       -0.97154  -0.00007  -0.00104  -0.00692  -0.00796  -0.97950
    D8        1.07225  -0.00001  -0.00075  -0.00621  -0.00696   1.06529
    D9       -3.08160  -0.00012  -0.00126  -0.00734  -0.00860  -3.09020
   D10       -1.99108  -0.00013  -0.02264   0.00022  -0.02242  -2.01350
   D11        1.12373   0.00009  -0.01450   0.00123  -0.01327   1.11045
   D12        0.12434  -0.00015  -0.02264  -0.00027  -0.02291   0.10143
   D13       -3.04404   0.00007  -0.01450   0.00074  -0.01377  -3.05780
   D14        2.19057  -0.00013  -0.02283  -0.00050  -0.02334   2.16723
   D15       -0.97780   0.00009  -0.01470   0.00050  -0.01420  -0.99200
   D16       -1.99108  -0.00013  -0.02264   0.00022  -0.02242  -2.01350
   D17        1.12373   0.00009  -0.01450   0.00123  -0.01328   1.11045
   D18        2.19057  -0.00013  -0.02283  -0.00050  -0.02334   2.16723
   D19       -0.97780   0.00009  -0.01470   0.00050  -0.01420  -0.99200
   D20        0.12434  -0.00015  -0.02264  -0.00027  -0.02291   0.10143
   D21       -3.04403   0.00007  -0.01450   0.00074  -0.01377  -3.05780
   D22        3.11759   0.00033   0.00839   0.00071   0.00911   3.12669
   D23       -0.02134  -0.00003   0.00262   0.00116   0.00378  -0.01756
   D24        0.00381   0.00010  -0.00006  -0.00032  -0.00039   0.00342
   D25       -3.13512  -0.00025  -0.00584   0.00013  -0.00572  -3.14083
   D26        3.11759   0.00033   0.00839   0.00071   0.00910   3.12669
   D27       -0.02134  -0.00003   0.00262   0.00116   0.00378  -0.01756
   D28        0.00381   0.00010  -0.00006  -0.00032  -0.00039   0.00342
   D29       -3.13512  -0.00025  -0.00584   0.00013  -0.00571  -3.14083
         Item               Value     Threshold  Converged?
 Maximum Force            0.000559     0.000450     NO 
 RMS     Force            0.000130     0.000300     YES
 Maximum Displacement     0.059059     0.001800     NO 
 RMS     Displacement     0.015991     0.001200     NO 
 Predicted change in Energy=-1.101812D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.046697    0.429843    0.493883
      2          6           0        0.447673   -1.000686    0.149318
      3          1           0        0.400247    1.134069   -0.197895
      4          1           0        0.294636    0.687259    1.493113
      5          1           0       -0.029608   -1.707924    0.822557
      6          1           0        0.138976   -1.247481   -0.859665
      7          6           0       -1.551835    0.521240    0.433623
      8          6           0       -2.224684    1.259962   -0.423102
      9          1           0       -2.083091   -0.086444    1.146636
     10          1           0       -3.297836    1.279960   -0.433471
     11          1           0       -1.729307    1.878156   -1.149168
     12          6           0        1.947160   -1.110781    0.279098
     13          6           0        2.770792   -1.350592   -0.719167
     14          1           0        2.339848   -0.961587    1.270782
     15          1           0        3.833174   -1.406228   -0.576290
     16          1           0        2.415936   -1.503834   -1.721828
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552270   0.000000
     3  H    1.083627   2.163327   0.000000
     4  H    1.086845   2.162953   1.752227   0.000000
     5  H    2.162953   1.086845   3.050085   2.508322   0.000000
     6  H    2.163327   1.083627   2.485555   3.050085   1.752227
     7  C    1.509114   2.528858   2.141261   2.135308   2.727199
     8  C    2.504713   3.546786   2.637581   3.216651   3.895943
     9  H    2.199896   2.869713   3.076424   2.524332   2.636478
    10  H    3.486056   4.423780   3.708450   4.119330   4.602865
    11  H    2.761957   3.835758   2.448181   3.535001   4.431326
    12  C    2.528858   1.509114   2.767637   2.727199   2.135308
    13  C    3.546785   2.504713   3.473435   3.895943   3.216651
    14  H    2.869712   2.199896   3.211049   2.636478   2.524331
    15  H    4.423779   3.486056   4.287339   4.602865   4.119330
    16  H    3.835758   2.761957   3.652931   4.431325   3.535001
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.767637   0.000000
     8  C    3.473435   1.316212   0.000000
     9  H    3.211049   1.076987   2.072905   0.000000
    10  H    4.287339   2.091895   1.073389   2.416485   0.000000
    11  H    3.652931   2.092354   1.074585   3.042291   1.824923
    12  C    2.141261   3.863980   4.849515   4.247919   5.808045
    13  C    2.637581   4.849515   5.644239   5.351587   6.620399
    14  H    3.076424   4.247919   5.351587   4.510397   6.301785
    15  H    3.708450   5.808044   6.620399   6.301785   7.621503
    16  H    2.448181   4.948748   5.555233   5.520718   6.485103
                   11         12         13         14         15
    11  H    0.000000
    12  C    4.948748   0.000000
    13  C    5.555233   1.316212   0.000000
    14  H    5.520718   1.076987   2.072905   0.000000
    15  H    6.485103   2.091895   1.073389   2.416485   0.000000
    16  H    5.380413   2.092354   1.074585   3.042291   1.824923
                   16
    16  H    0.000000
 Stoichiometry    C6H10
 Framework group  C1[X(C6H10)]
 Deg. of freedom    42
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.558791   -0.309741   -0.538645
      2          6           0       -0.558791   -0.309741    0.538645
      3          1           0        0.452832    0.573569   -1.157341
      4          1           0        0.428354   -1.178357   -1.178742
      5          1           0       -0.428354   -1.178357    1.178742
      6          1           0       -0.452832    0.573568    1.157342
      7          6           0        1.929851   -0.345847    0.090893
      8          6           0        2.822120    0.617563    0.000835
      9          1           0        2.156211   -1.231201    0.660814
     10          1           0        3.780485    0.548743    0.479336
     11          1           0        2.631687    1.515397   -0.558060
     12          6           0       -1.929851   -0.345847   -0.090893
     13          6           0       -2.822119    0.617563   -0.000835
     14          1           0       -2.156211   -1.231201   -0.660815
     15          1           0       -3.780484    0.548743   -0.479336
     16          1           0       -2.631687    1.515397    0.558061
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     12.4161104      1.4212905      1.3769493
 Standard basis: 3-21G (6D, 7F)
 There are    74 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    74 basis functions,   120 primitive gaussians,    74 cartesian basis functions
    23 alpha electrons       23 beta electrons
       nuclear repulsion energy       213.2745556885 Hartrees.
 NAtoms=   16 NActive=   16 NUniq=   16 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    74 RedAO= T  NBF=    74
 NBsUse=    74 1.00D-06 NBFU=    74
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Harris functional with IExCor=  205 diagonalized for initial guess.
 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 ints in memory in canonical form, NReq=4687320.
 SCF Done:  E(RHF) =  -231.692601805     A.U. after   10 cycles
             Convg  =    0.2311D-08             -V/T =  2.0018
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000203366    0.000091400   -0.000038094
      2        6           0.000210323   -0.000068402   -0.000047439
      3        1           0.000034079   -0.000035941   -0.000018643
      4        1           0.000024825   -0.000063741    0.000042905
      5        1          -0.000033577    0.000034807    0.000064667
      6        1          -0.000032307    0.000041800   -0.000003131
      7        6           0.000066684    0.000087665   -0.000108591
      8        6           0.000053904   -0.000108262    0.000079396
      9        1           0.000004915   -0.000017956    0.000032256
     10        1           0.000004483    0.000015373    0.000002886
     11        1          -0.000010647    0.000001116   -0.000002319
     12        6          -0.000045957   -0.000019048   -0.000146457
     13        6          -0.000069588    0.000056353    0.000113625
     14        1          -0.000010443   -0.000000342    0.000035749
     15        1          -0.000004240   -0.000014574   -0.000005877
     16        1           0.000010912   -0.000000247   -0.000000931
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000210323 RMS     0.000066805

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000127960 RMS     0.000038805
 Search for a local minimum.
 Step number   7 out of a maximum of   78
 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    4    5    6    7
 DE= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01
 SS=  1.41D+00  RLast= 7.08D-02 DXNew= 2.5201D+00 2.1235D-01
 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00209   0.00237   0.00244   0.01260   0.01692
     Eigenvalues ---    0.02681   0.02681   0.02686   0.03875   0.04085
     Eigenvalues ---    0.04498   0.05159   0.05365   0.08970   0.09199
     Eigenvalues ---    0.12626   0.12673   0.15256   0.15957   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16075   0.20659   0.21954
     Eigenvalues ---    0.22000   0.23445   0.27345   0.28519   0.28992
     Eigenvalues ---    0.36648   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37234   0.37265   0.37582
     Eigenvalues ---    0.53930   0.60536
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-2.42028774D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    0.80761    0.14674    0.05658   -0.01637    0.00543
 Iteration  1 RMS(Cart)=  0.00331414 RMS(Int)=  0.00000560
 Iteration  2 RMS(Cart)=  0.00000807 RMS(Int)=  0.00000178
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000178
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.93336  -0.00002  -0.00051   0.00057   0.00006   2.93342
    R2        2.04776   0.00000   0.00003  -0.00003   0.00000   2.04776
    R3        2.05384   0.00003   0.00011  -0.00004   0.00007   2.05391
    R4        2.85181  -0.00012  -0.00005  -0.00040  -0.00045   2.85137
    R5        2.05384   0.00003   0.00011  -0.00004   0.00007   2.05391
    R6        2.04776   0.00000   0.00003  -0.00003   0.00000   2.04776
    R7        2.85181  -0.00012  -0.00005  -0.00040  -0.00045   2.85137
    R8        2.48728  -0.00013  -0.00011  -0.00011  -0.00022   2.48706
    R9        2.03521   0.00003   0.00008  -0.00001   0.00007   2.03528
   R10        2.02841   0.00000   0.00000   0.00000   0.00000   2.02841
   R11        2.03067   0.00000   0.00004  -0.00004  -0.00001   2.03067
   R12        2.48728  -0.00013  -0.00011  -0.00011  -0.00022   2.48706
   R13        2.03521   0.00003   0.00008  -0.00001   0.00007   2.03528
   R14        2.02841   0.00000   0.00000   0.00000   0.00000   2.02841
   R15        2.03067   0.00000   0.00004  -0.00004  -0.00001   2.03067
    A1        1.90270  -0.00004  -0.00005  -0.00020  -0.00024   1.90246
    A2        1.89899  -0.00004  -0.00013  -0.00037  -0.00050   1.89849
    A3        1.94399  -0.00001   0.00000  -0.00015  -0.00015   1.94384
    A4        1.87913   0.00002  -0.00011   0.00040   0.00029   1.87942
    A5        1.92465   0.00005   0.00030   0.00025   0.00055   1.92520
    A6        1.91304   0.00001  -0.00002   0.00008   0.00006   1.91310
    A7        1.89899  -0.00004  -0.00013  -0.00037  -0.00050   1.89849
    A8        1.90270  -0.00004  -0.00005  -0.00020  -0.00024   1.90246
    A9        1.94399  -0.00001   0.00000  -0.00015  -0.00015   1.94384
   A10        1.87913   0.00002  -0.00011   0.00040   0.00029   1.87942
   A11        1.91304   0.00001  -0.00002   0.00008   0.00006   1.91310
   A12        1.92465   0.00005   0.00030   0.00025   0.00055   1.92520
   A13        2.17710   0.00005   0.00017   0.00007   0.00024   2.17734
   A14        2.01681  -0.00005  -0.00008  -0.00019  -0.00026   2.01655
   A15        2.08914   0.00000  -0.00010   0.00012   0.00002   2.08916
   A16        2.12684   0.00000  -0.00004   0.00009   0.00005   2.12690
   A17        2.12588   0.00001   0.00014  -0.00009   0.00005   2.12593
   A18        2.03046  -0.00001  -0.00011   0.00000  -0.00011   2.03036
   A19        2.17710   0.00005   0.00017   0.00007   0.00024   2.17734
   A20        2.01681  -0.00005  -0.00008  -0.00019  -0.00026   2.01655
   A21        2.08914   0.00000  -0.00010   0.00012   0.00002   2.08916
   A22        2.12684   0.00000  -0.00004   0.00009   0.00005   2.12690
   A23        2.12588   0.00001   0.00014  -0.00009   0.00005   2.12593
   A24        2.03046  -0.00001  -0.00011   0.00000  -0.00011   2.03036
    D1       -3.10720  -0.00001   0.00139   0.00057   0.00195  -3.10525
    D2       -1.06241  -0.00002   0.00116   0.00073   0.00188  -1.06053
    D3        1.06529   0.00001   0.00150   0.00081   0.00230   1.06759
    D4        1.13119   0.00001   0.00162   0.00041   0.00202   1.13321
    D5       -3.10720  -0.00001   0.00139   0.00057   0.00195  -3.10525
    D6       -0.97950   0.00002   0.00173   0.00065   0.00237  -0.97713
    D7       -0.97950   0.00002   0.00173   0.00065   0.00237  -0.97713
    D8        1.06529   0.00001   0.00150   0.00081   0.00230   1.06759
    D9       -3.09020   0.00003   0.00183   0.00089   0.00272  -3.08747
   D10       -2.01350   0.00000   0.00379  -0.00014   0.00364  -2.00986
   D11        1.11045   0.00000   0.00358  -0.00023   0.00336   1.11381
   D12        0.10143  -0.00002   0.00393  -0.00032   0.00360   0.10504
   D13       -3.05780  -0.00002   0.00372  -0.00041   0.00332  -3.05448
   D14        2.16723   0.00005   0.00396   0.00036   0.00433   2.17156
   D15       -0.99200   0.00005   0.00376   0.00028   0.00404  -0.98796
   D16       -2.01350   0.00000   0.00379  -0.00014   0.00364  -2.00986
   D17        1.11045   0.00000   0.00358  -0.00023   0.00336   1.11381
   D18        2.16723   0.00005   0.00396   0.00036   0.00433   2.17156
   D19       -0.99200   0.00005   0.00376   0.00028   0.00404  -0.98796
   D20        0.10143  -0.00002   0.00393  -0.00032   0.00360   0.10504
   D21       -3.05780  -0.00002   0.00372  -0.00041   0.00332  -3.05448
   D22        3.12669   0.00001  -0.00018   0.00019   0.00001   3.12670
   D23       -0.01756   0.00000  -0.00051   0.00021  -0.00030  -0.01786
   D24        0.00342   0.00001   0.00003   0.00028   0.00031   0.00373
   D25       -3.14083   0.00000  -0.00029   0.00030   0.00001  -3.14083
   D26        3.12669   0.00001  -0.00018   0.00019   0.00001   3.12670
   D27       -0.01756   0.00000  -0.00051   0.00021  -0.00030  -0.01786
   D28        0.00342   0.00001   0.00003   0.00028   0.00031   0.00373
   D29       -3.14083   0.00000  -0.00029   0.00030   0.00001  -3.14083
         Item               Value     Threshold  Converged?
 Maximum Force            0.000128     0.000450     YES
 RMS     Force            0.000039     0.000300     YES
 Maximum Displacement     0.011093     0.001800     NO 
 RMS     Displacement     0.003316     0.001200     NO 
 Predicted change in Energy=-5.428299D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.045850    0.430366    0.492995
      2          6           0        0.446991   -1.000662    0.148171
      3          1           0        0.400997    1.133885   -0.199567
      4          1           0        0.297142    0.687276    1.491830
      5          1           0       -0.031889   -1.707197    0.821076
      6          1           0        0.138479   -1.246458   -0.861115
      7          6           0       -1.550789    0.522568    0.434951
      8          6           0       -2.224800    1.258173   -0.423362
      9          1           0       -2.081026   -0.082216    1.151236
     10          1           0       -3.297957    1.278763   -0.431815
     11          1           0       -1.730514    1.873414   -1.152668
     12          6           0        1.945980   -1.112551    0.279412
     13          6           0        2.770873   -1.348918   -0.718479
     14          1           0        2.337286   -0.967457    1.272290
     15          1           0        3.832995   -1.406023   -0.574262
     16          1           0        2.417463   -1.498032   -1.722269
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552300   0.000000
     3  H    1.083630   2.163176   0.000000
     4  H    1.086884   2.162639   1.752447   0.000000
     5  H    2.162639   1.086884   3.049729   2.508320   0.000000
     6  H    2.163176   1.083630   2.484471   3.049729   1.752447
     7  C    1.508878   2.528556   2.141446   2.135174   2.725436
     8  C    2.504555   3.545060   2.638246   3.217774   3.892416
     9  H    2.199537   2.870636   3.076363   2.522658   2.636006
    10  H    3.485864   4.422307   3.709069   4.120073   4.599227
    11  H    2.762007   3.833278   2.449213   3.537185   4.427388
    12  C    2.528556   1.508878   2.768189   2.725436   2.135174
    13  C    3.545060   2.504555   3.471296   3.892416   3.217774
    14  H    2.870636   2.199537   3.214221   2.636006   2.522658
    15  H    4.422307   3.485864   4.286039   4.599227   4.120073
    16  H    3.833278   2.762007   3.648526   4.427388   3.537185
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.768189   0.000000
     8  C    3.471296   1.316095   0.000000
     9  H    3.214221   1.077023   2.072842   0.000000
    10  H    4.286039   2.091820   1.073388   2.416451   0.000000
    11  H    3.648526   2.092276   1.074583   3.042256   1.824860
    12  C    2.141446   3.863315   4.848673   4.247169   5.807160
    13  C    2.638246   4.848673   5.642763   5.351756   6.619485
    14  H    3.076363   4.247169   5.351756   4.507748   6.301226
    15  H    3.709069   5.807160   6.619485   6.301226   7.620947
    16  H    2.449213   4.948075   5.552876   5.522496   6.483971
                   11         12         13         14         15
    11  H    0.000000
    12  C    4.948075   0.000000
    13  C    5.552876   1.316095   0.000000
    14  H    5.522497   1.077023   2.072842   0.000000
    15  H    6.483971   2.091820   1.073388   2.416451   0.000000
    16  H    5.375575   2.092276   1.074583   3.042256   1.824860
                   16
    16  H    0.000000
 Stoichiometry    C6H10
 Framework group  C1[X(C6H10)]
 Deg. of freedom    42
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.558159   -0.308680   -0.539322
      2          6           0       -0.558159   -0.308680    0.539322
      3          1           0        0.451828    0.575194   -1.157152
      4          1           0        0.425907   -1.176917   -1.179628
      5          1           0       -0.425907   -1.176917    1.179627
      6          1           0       -0.451828    0.575194    1.157152
      7          6           0        1.929622   -0.346696    0.088656
      8          6           0        2.821381    0.617345    0.002066
      9          1           0        2.156676   -1.234369    0.654750
     10          1           0        3.780194    0.546835    0.479420
     11          1           0        2.630297    1.517448   -0.552937
     12          6           0       -1.929622   -0.346696   -0.088656
     13          6           0       -2.821381    0.617345   -0.002066
     14          1           0       -2.156676   -1.234369   -0.654750
     15          1           0       -3.780194    0.546835   -0.479420
     16          1           0       -2.630297    1.517448    0.552937
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     12.4171206      1.4219922      1.3774987
 Standard basis: 3-21G (6D, 7F)
 There are    74 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    74 basis functions,   120 primitive gaussians,    74 cartesian basis functions
    23 alpha electrons       23 beta electrons
       nuclear repulsion energy       213.2979187975 Hartrees.
 NAtoms=   16 NActive=   16 NUniq=   16 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=    74 RedAO= T  NBF=    74
 NBsUse=    74 1.00D-06 NBFU=    74
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 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=4687320.
 SCF Done:  E(RHF) =  -231.692602353     A.U. after    9 cycles
             Convg  =    0.2366D-08             -V/T =  2.0018
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000048031    0.000059796    0.000012449
      2        6           0.000047991   -0.000059924   -0.000011950
      3        1           0.000007187   -0.000009285    0.000005224
      4        1           0.000006070   -0.000006605    0.000000041
      5        1          -0.000006268    0.000005944    0.000002414
      6        1          -0.000008263    0.000005727    0.000008005
      7        6           0.000029382   -0.000005607   -0.000002402
      8        6          -0.000023532    0.000008693   -0.000006270
      9        1          -0.000000268   -0.000001586    0.000008921
     10        1           0.000002199   -0.000001441   -0.000004141
     11        1          -0.000000237    0.000004597   -0.000002977
     12        6          -0.000028890    0.000007227   -0.000003680
     13        6           0.000024538   -0.000005363   -0.000006138
     14        1          -0.000001143   -0.000003078    0.000008446
     15        1          -0.000001606    0.000003406   -0.000003149
     16        1           0.000000869   -0.000002501   -0.000004798
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000059924 RMS     0.000018244

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000055822 RMS     0.000009844
 Search for a local minimum.
 Step number   8 out of a maximum of   78
 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    4    5    6    7    8
 DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00
 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00
 ITU=  0  1  1  1  1  1  1  0
     Eigenvalues ---    0.00201   0.00237   0.00254   0.01260   0.01690
     Eigenvalues ---    0.02681   0.02681   0.02714   0.03889   0.04087
     Eigenvalues ---    0.04508   0.05184   0.05367   0.08671   0.08967
     Eigenvalues ---    0.12624   0.12657   0.15166   0.15926   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16052   0.20351   0.21955
     Eigenvalues ---    0.22000   0.23349   0.26609   0.28519   0.30352
     Eigenvalues ---    0.36618   0.37219   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37235   0.37251   0.37580
     Eigenvalues ---    0.53930   0.62462
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-1.37407143D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.04952   -0.05057    0.00186    0.00092   -0.00173
 Iteration  1 RMS(Cart)=  0.00045909 RMS(Int)=  0.00000010
 Iteration  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000004
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.93342   0.00006   0.00002   0.00022   0.00024   2.93366
    R2        2.04776  -0.00001   0.00000  -0.00002  -0.00002   2.04774
    R3        2.05391   0.00000   0.00000   0.00000   0.00000   2.05391
    R4        2.85137  -0.00001  -0.00001  -0.00004  -0.00005   2.85132
    R5        2.05391   0.00000   0.00000   0.00000   0.00000   2.05391
    R6        2.04776  -0.00001   0.00000  -0.00002  -0.00002   2.04774
    R7        2.85137  -0.00001  -0.00001  -0.00004  -0.00005   2.85132
    R8        2.48706   0.00003  -0.00001   0.00006   0.00004   2.48710
    R9        2.03528   0.00001   0.00000   0.00002   0.00002   2.03530
   R10        2.02841   0.00000   0.00000   0.00000  -0.00001   2.02840
   R11        2.03067   0.00000   0.00000   0.00001   0.00001   2.03068
   R12        2.48706   0.00003  -0.00001   0.00006   0.00004   2.48710
   R13        2.03528   0.00001   0.00000   0.00002   0.00002   2.03530
   R14        2.02841   0.00000   0.00000   0.00000  -0.00001   2.02840
   R15        2.03067   0.00000   0.00000   0.00001   0.00001   2.03068
    A1        1.90246  -0.00001  -0.00002  -0.00007  -0.00009   1.90237
    A2        1.89849  -0.00001  -0.00003  -0.00007  -0.00009   1.89839
    A3        1.94384   0.00000  -0.00002   0.00001  -0.00001   1.94382
    A4        1.87942   0.00000   0.00003  -0.00002   0.00001   1.87943
    A5        1.92520   0.00001   0.00003   0.00008   0.00011   1.92531
    A6        1.91310   0.00000   0.00002   0.00006   0.00007   1.91317
    A7        1.89849  -0.00001  -0.00003  -0.00007  -0.00009   1.89839
    A8        1.90246  -0.00001  -0.00002  -0.00007  -0.00009   1.90237
    A9        1.94384   0.00000  -0.00002   0.00001  -0.00001   1.94382
   A10        1.87942   0.00000   0.00003  -0.00002   0.00001   1.87943
   A11        1.91310   0.00000   0.00002   0.00006   0.00007   1.91317
   A12        1.92520   0.00001   0.00003   0.00008   0.00011   1.92531
   A13        2.17734   0.00002   0.00000   0.00009   0.00009   2.17744
   A14        2.01655  -0.00001   0.00000  -0.00008  -0.00007   2.01647
   A15        2.08916  -0.00001   0.00000  -0.00002  -0.00002   2.08914
   A16        2.12690   0.00000   0.00000   0.00002   0.00001   2.12691
   A17        2.12593   0.00000  -0.00001   0.00002   0.00001   2.12594
   A18        2.03036   0.00000   0.00001  -0.00003  -0.00002   2.03033
   A19        2.17734   0.00002   0.00000   0.00009   0.00009   2.17744
   A20        2.01655  -0.00001   0.00000  -0.00008  -0.00007   2.01647
   A21        2.08916  -0.00001   0.00000  -0.00002  -0.00002   2.08914
   A22        2.12690   0.00000   0.00000   0.00002   0.00001   2.12691
   A23        2.12593   0.00000  -0.00001   0.00002   0.00001   2.12594
   A24        2.03036   0.00000   0.00001  -0.00003  -0.00002   2.03033
    D1       -3.10525   0.00000   0.00015  -0.00037  -0.00021  -3.10546
    D2       -1.06053  -0.00001   0.00016  -0.00047  -0.00030  -1.06083
    D3        1.06759   0.00000   0.00016  -0.00040  -0.00024   1.06736
    D4        1.13321   0.00001   0.00015  -0.00027  -0.00013   1.13309
    D5       -3.10525   0.00000   0.00015  -0.00037  -0.00021  -3.10546
    D6       -0.97713   0.00000   0.00016  -0.00030  -0.00015  -0.97728
    D7       -0.97713   0.00000   0.00016  -0.00030  -0.00015  -0.97728
    D8        1.06759   0.00000   0.00016  -0.00040  -0.00024   1.06736
    D9       -3.08747   0.00000   0.00017  -0.00033  -0.00017  -3.08764
   D10       -2.00986   0.00000   0.00045   0.00015   0.00060  -2.00925
   D11        1.11381   0.00000   0.00043   0.00019   0.00062   1.11443
   D12        0.10504   0.00000   0.00043   0.00013   0.00056   0.10559
   D13       -3.05448   0.00000   0.00040   0.00017   0.00057  -3.05391
   D14        2.17156   0.00000   0.00049   0.00019   0.00068   2.17224
   D15       -0.98796   0.00001   0.00046   0.00023   0.00070  -0.98726
   D16       -2.00986   0.00000   0.00045   0.00015   0.00060  -2.00925
   D17        1.11381   0.00000   0.00043   0.00019   0.00062   1.11443
   D18        2.17156   0.00000   0.00049   0.00019   0.00068   2.17224
   D19       -0.98796   0.00001   0.00046   0.00023   0.00070  -0.98726
   D20        0.10504   0.00000   0.00043   0.00013   0.00056   0.10559
   D21       -3.05448   0.00000   0.00040   0.00017   0.00057  -3.05391
   D22        3.12670   0.00000  -0.00002  -0.00011  -0.00013   3.12657
   D23       -0.01786   0.00000  -0.00006  -0.00003  -0.00009  -0.01795
   D24        0.00373   0.00000   0.00001  -0.00016  -0.00015   0.00358
   D25       -3.14083   0.00000  -0.00004  -0.00007  -0.00011  -3.14093
   D26        3.12670   0.00000  -0.00002  -0.00011  -0.00013   3.12657
   D27       -0.01786   0.00000  -0.00006  -0.00003  -0.00009  -0.01795
   D28        0.00373   0.00000   0.00001  -0.00016  -0.00015   0.00358
   D29       -3.14083   0.00000  -0.00004  -0.00007  -0.00011  -3.14093
         Item               Value     Threshold  Converged?
 Maximum Force            0.000056     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.001567     0.001800     YES
 RMS     Displacement     0.000459     0.001200     YES
 Predicted change in Energy=-2.090808D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5523         -DE/DX =    0.0001              !
 ! R2    R(1,3)                  1.0836         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0869         -DE/DX =    0.0                 !
 ! R4    R(1,7)                  1.5089         -DE/DX =    0.0                 !
 ! R5    R(2,5)                  1.0869         -DE/DX =    0.0                 !
 ! R6    R(2,6)                  1.0836         -DE/DX =    0.0                 !
 ! R7    R(2,12)                 1.5089         -DE/DX =    0.0                 !
 ! R8    R(7,8)                  1.3161         -DE/DX =    0.0                 !
 ! R9    R(7,9)                  1.077          -DE/DX =    0.0                 !
 ! R10   R(8,10)                 1.0734         -DE/DX =    0.0                 !
 ! R11   R(8,11)                 1.0746         -DE/DX =    0.0                 !
 ! R12   R(12,13)                1.3161         -DE/DX =    0.0                 !
 ! R13   R(12,14)                1.077          -DE/DX =    0.0                 !
 ! R14   R(13,15)                1.0734         -DE/DX =    0.0                 !
 ! R15   R(13,16)                1.0746         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              109.0027         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              108.7752         -DE/DX =    0.0                 !
 ! A3    A(2,1,7)              111.3737         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              107.6829         -DE/DX =    0.0                 !
 ! A5    A(3,1,7)              110.3056         -DE/DX =    0.0                 !
 ! A6    A(4,1,7)              109.6125         -DE/DX =    0.0                 !
 ! A7    A(1,2,5)              108.7752         -DE/DX =    0.0                 !
 ! A8    A(1,2,6)              109.0027         -DE/DX =    0.0                 !
 ! A9    A(1,2,12)             111.3737         -DE/DX =    0.0                 !
 ! A10   A(5,2,6)              107.6829         -DE/DX =    0.0                 !
 ! A11   A(5,2,12)             109.6125         -DE/DX =    0.0                 !
 ! A12   A(6,2,12)             110.3056         -DE/DX =    0.0                 !
 ! A13   A(1,7,8)              124.7526         -DE/DX =    0.0                 !
 ! A14   A(1,7,9)              115.5396         -DE/DX =    0.0                 !
 ! A15   A(8,7,9)              119.6999         -DE/DX =    0.0                 !
 ! A16   A(7,8,10)             121.8621         -DE/DX =    0.0                 !
 ! A17   A(7,8,11)             121.8069         -DE/DX =    0.0                 !
 ! A18   A(10,8,11)            116.3308         -DE/DX =    0.0                 !
 ! A19   A(2,12,13)            124.7526         -DE/DX =    0.0                 !
 ! A20   A(2,12,14)            115.5396         -DE/DX =    0.0                 !
 ! A21   A(13,12,14)           119.6999         -DE/DX =    0.0                 !
 ! A22   A(12,13,15)           121.8621         -DE/DX =    0.0                 !
 ! A23   A(12,13,16)           121.8069         -DE/DX =    0.0                 !
 ! A24   A(15,13,16)           116.3308         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,5)           -177.9177         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,6)            -60.7638         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,12)            61.1685         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,5)             64.9284         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,6)           -177.9177         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,12)           -55.9854         -DE/DX =    0.0                 !
 ! D7    D(7,1,2,5)            -55.9854         -DE/DX =    0.0                 !
 ! D8    D(7,1,2,6)             61.1685         -DE/DX =    0.0                 !
 ! D9    D(7,1,2,12)          -176.8993         -DE/DX =    0.0                 !
 ! D10   D(2,1,7,8)           -115.1563         -DE/DX =    0.0                 !
 ! D11   D(2,1,7,9)             63.8164         -DE/DX =    0.0                 !
 ! D12   D(3,1,7,8)              6.0181         -DE/DX =    0.0                 !
 ! D13   D(3,1,7,9)           -175.0091         -DE/DX =    0.0                 !
 ! D14   D(4,1,7,8)            124.4214         -DE/DX =    0.0                 !
 ! D15   D(4,1,7,9)            -56.6059         -DE/DX =    0.0                 !
 ! D16   D(1,2,12,13)         -115.1563         -DE/DX =    0.0                 !
 ! D17   D(1,2,12,14)           63.8164         -DE/DX =    0.0                 !
 ! D18   D(5,2,12,13)          124.4214         -DE/DX =    0.0                 !
 ! D19   D(5,2,12,14)          -56.6059         -DE/DX =    0.0                 !
 ! D20   D(6,2,12,13)            6.0181         -DE/DX =    0.0                 !
 ! D21   D(6,2,12,14)         -175.0091         -DE/DX =    0.0                 !
 ! D22   D(1,7,8,10)           179.1468         -DE/DX =    0.0                 !
 ! D23   D(1,7,8,11)            -1.0232         -DE/DX =    0.0                 !
 ! D24   D(9,7,8,10)             0.2138         -DE/DX =    0.0                 !
 ! D25   D(9,7,8,11)          -179.9561         -DE/DX =    0.0                 !
 ! D26   D(2,12,13,15)         179.1468         -DE/DX =    0.0                 !
 ! D27   D(2,12,13,16)          -1.0232         -DE/DX =    0.0                 !
 ! D28   D(14,12,13,15)          0.2138         -DE/DX =    0.0                 !
 ! D29   D(14,12,13,16)       -179.9562         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.045850    0.430366    0.492995
      2          6           0        0.446991   -1.000662    0.148171
      3          1           0        0.400997    1.133885   -0.199567
      4          1           0        0.297142    0.687276    1.491830
      5          1           0       -0.031889   -1.707197    0.821076
      6          1           0        0.138479   -1.246458   -0.861115
      7          6           0       -1.550789    0.522568    0.434951
      8          6           0       -2.224800    1.258173   -0.423362
      9          1           0       -2.081026   -0.082216    1.151236
     10          1           0       -3.297957    1.278763   -0.431815
     11          1           0       -1.730514    1.873414   -1.152668
     12          6           0        1.945980   -1.112551    0.279412
     13          6           0        2.770873   -1.348918   -0.718479
     14          1           0        2.337286   -0.967457    1.272290
     15          1           0        3.832995   -1.406023   -0.574262
     16          1           0        2.417463   -1.498032   -1.722269
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552300   0.000000
     3  H    1.083630   2.163176   0.000000
     4  H    1.086884   2.162639   1.752447   0.000000
     5  H    2.162639   1.086884   3.049729   2.508320   0.000000
     6  H    2.163176   1.083630   2.484471   3.049729   1.752447
     7  C    1.508878   2.528556   2.141446   2.135174   2.725436
     8  C    2.504555   3.545060   2.638246   3.217774   3.892416
     9  H    2.199537   2.870636   3.076363   2.522658   2.636006
    10  H    3.485864   4.422307   3.709069   4.120073   4.599227
    11  H    2.762007   3.833278   2.449213   3.537185   4.427388
    12  C    2.528556   1.508878   2.768189   2.725436   2.135174
    13  C    3.545060   2.504555   3.471296   3.892416   3.217774
    14  H    2.870636   2.199537   3.214221   2.636006   2.522658
    15  H    4.422307   3.485864   4.286039   4.599227   4.120073
    16  H    3.833278   2.762007   3.648526   4.427388   3.537185
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.768189   0.000000
     8  C    3.471296   1.316095   0.000000
     9  H    3.214221   1.077023   2.072842   0.000000
    10  H    4.286039   2.091820   1.073388   2.416451   0.000000
    11  H    3.648526   2.092276   1.074583   3.042256   1.824860
    12  C    2.141446   3.863315   4.848673   4.247169   5.807160
    13  C    2.638246   4.848673   5.642763   5.351756   6.619485
    14  H    3.076363   4.247169   5.351756   4.507748   6.301226
    15  H    3.709069   5.807160   6.619485   6.301226   7.620947
    16  H    2.449213   4.948075   5.552876   5.522496   6.483971
                   11         12         13         14         15
    11  H    0.000000
    12  C    4.948075   0.000000
    13  C    5.552876   1.316095   0.000000
    14  H    5.522497   1.077023   2.072842   0.000000
    15  H    6.483971   2.091820   1.073388   2.416451   0.000000
    16  H    5.375575   2.092276   1.074583   3.042256   1.824860
                   16
    16  H    0.000000
 Stoichiometry    C6H10
 Framework group  C1[X(C6H10)]
 Deg. of freedom    42
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.558159   -0.308680   -0.539322
      2          6           0       -0.558159   -0.308680    0.539322
      3          1           0        0.451828    0.575194   -1.157152
      4          1           0        0.425907   -1.176917   -1.179628
      5          1           0       -0.425907   -1.176917    1.179627
      6          1           0       -0.451828    0.575194    1.157152
      7          6           0        1.929622   -0.346696    0.088656
      8          6           0        2.821381    0.617345    0.002066
      9          1           0        2.156676   -1.234369    0.654750
     10          1           0        3.780194    0.546835    0.479420
     11          1           0        2.630297    1.517448   -0.552937
     12          6           0       -1.929622   -0.346696   -0.088656
     13          6           0       -2.821381    0.617345   -0.002066
     14          1           0       -2.156676   -1.234369   -0.654750
     15          1           0       -3.780194    0.546835   -0.479420
     16          1           0       -2.630297    1.517448    0.552937
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     12.4171206      1.4219922      1.3774987

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -11.17262 -11.17239 -11.16818 -11.16797 -11.15762
 Alpha  occ. eigenvalues --  -11.15762  -1.09902  -1.05386  -0.97653  -0.86589
 Alpha  occ. eigenvalues --   -0.75997  -0.75535  -0.66086  -0.63384  -0.60300
 Alpha  occ. eigenvalues --   -0.59556  -0.54876  -0.51609  -0.50736  -0.48284
 Alpha  occ. eigenvalues --   -0.46331  -0.37325  -0.35182
 Alpha virt. eigenvalues --    0.18370   0.19669   0.27888   0.29808   0.30483
 Alpha virt. eigenvalues --    0.30700   0.33669   0.35885   0.36286   0.36852
 Alpha virt. eigenvalues --    0.38330   0.39351   0.43980   0.51374   0.52701
 Alpha virt. eigenvalues --    0.60497   0.60505   0.86232   0.89314   0.93991
 Alpha virt. eigenvalues --    0.95002   0.97505   0.99923   1.01450   1.02003
 Alpha virt. eigenvalues --    1.08618   1.10576   1.12084   1.12153   1.12709
 Alpha virt. eigenvalues --    1.16557   1.19382   1.28794   1.31664   1.34270
 Alpha virt. eigenvalues --    1.36630   1.38630   1.39103   1.41126   1.41353
 Alpha virt. eigenvalues --    1.45482   1.47153   1.62021   1.64192   1.73395
 Alpha virt. eigenvalues --    1.73436   1.79833   1.99839   2.14840   2.23387
 Alpha virt. eigenvalues --    2.53134
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  C    5.464907   0.233633   0.389223   0.385503  -0.050094  -0.042666
     2  C    0.233633   5.464907  -0.042666  -0.050094   0.385503   0.389223
     3  H    0.389223  -0.042666   0.488041  -0.022514   0.003074  -0.001121
     4  H    0.385503  -0.050094  -0.022514   0.512173  -0.000965   0.003074
     5  H   -0.050094   0.385503   0.003074  -0.000965   0.512173  -0.022514
     6  H   -0.042666   0.389223  -0.001121   0.003074  -0.022514   0.488041
     7  C    0.272591  -0.081859  -0.047386  -0.048110   0.000337   0.000413
     8  C   -0.079776   0.000823   0.001737   0.000964   0.000192   0.000842
     9  H   -0.040288  -0.000070   0.002134  -0.000486   0.001577   0.000191
    10  H    0.002631  -0.000068   0.000057  -0.000062   0.000000  -0.000009
    11  H   -0.001871   0.000055   0.002201   0.000058   0.000004   0.000054
    12  C   -0.081859   0.272591   0.000413   0.000337  -0.048110  -0.047386
    13  C    0.000823  -0.079776   0.000842   0.000192   0.000964   0.001737
    14  H   -0.000070  -0.040288   0.000191   0.001577  -0.000486   0.002134
    15  H   -0.000068   0.002631  -0.000009   0.000000  -0.000062   0.000057
    16  H    0.000055  -0.001871   0.000054   0.000004   0.000058   0.002201
              7          8          9         10         11         12
     1  C    0.272591  -0.079776  -0.040288   0.002631  -0.001871  -0.081859
     2  C   -0.081859   0.000823  -0.000070  -0.000068   0.000055   0.272591
     3  H   -0.047386   0.001737   0.002134   0.000057   0.002201   0.000413
     4  H   -0.048110   0.000964  -0.000486  -0.000062   0.000058   0.000337
     5  H    0.000337   0.000192   0.001577   0.000000   0.000004  -0.048110
     6  H    0.000413   0.000842   0.000191  -0.000009   0.000054  -0.047386
     7  C    5.269494   0.545288   0.397885  -0.051328  -0.054735   0.004570
     8  C    0.545288   5.194367  -0.040748   0.396082   0.399774  -0.000035
     9  H    0.397885  -0.040748   0.460062  -0.002132   0.002314  -0.000063
    10  H   -0.051328   0.396082  -0.002132   0.466465  -0.021613   0.000001
    11  H   -0.054735   0.399774   0.002314  -0.021613   0.468200  -0.000002
    12  C    0.004570  -0.000035  -0.000063   0.000001  -0.000002   5.269494
    13  C   -0.000035   0.000000   0.000000   0.000000   0.000000   0.545288
    14  H   -0.000063   0.000000   0.000002   0.000000   0.000000   0.397885
    15  H    0.000001   0.000000   0.000000   0.000000   0.000000  -0.051328
    16  H   -0.000002   0.000000   0.000000   0.000000   0.000000  -0.054735
             13         14         15         16
     1  C    0.000823  -0.000070  -0.000068   0.000055
     2  C   -0.079776  -0.040288   0.002631  -0.001871
     3  H    0.000842   0.000191  -0.000009   0.000054
     4  H    0.000192   0.001577   0.000000   0.000004
     5  H    0.000964  -0.000486  -0.000062   0.000058
     6  H    0.001737   0.002134   0.000057   0.002201
     7  C   -0.000035  -0.000063   0.000001  -0.000002
     8  C    0.000000   0.000000   0.000000   0.000000
     9  H    0.000000   0.000002   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000
    11  H    0.000000   0.000000   0.000000   0.000000
    12  C    0.545288   0.397885  -0.051328  -0.054735
    13  C    5.194367  -0.040748   0.396082   0.399774
    14  H   -0.040748   0.460062  -0.002132   0.002314
    15  H    0.396082  -0.002132   0.466465  -0.021613
    16  H    0.399774   0.002314  -0.021613   0.468200
 Mulliken atomic charges:
              1
     1  C   -0.452674
     2  C   -0.452674
     3  H    0.225730
     4  H    0.218349
     5  H    0.218349
     6  H    0.225730
     7  C   -0.207061
     8  C   -0.419508
     9  H    0.219624
    10  H    0.209976
    11  H    0.205563
    12  C   -0.207061
    13  C   -0.419508
    14  H    0.219624
    15  H    0.209976
    16  H    0.205563
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  C   -0.008595
     2  C   -0.008595
     7  C    0.012563
     8  C   -0.003969
    12  C    0.012563
    13  C   -0.003969
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=            894.9563
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=             -0.2021    Z=              0.0000  Tot=              0.2021
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -39.1936   YY=            -37.1324   ZZ=            -40.7031
   XY=              0.0000   XZ=              1.8688   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.1839   YY=              1.8773   ZZ=             -1.6934
   XY=              0.0000   XZ=              1.8688   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=             -0.0825  ZZZ=              0.0000  XYY=              0.0000
  XXY=              4.8092  XXZ=              0.0000  XZZ=              0.0000  YZZ=             -0.7240
  YYZ=              0.0000  XYZ=             -5.0254
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -986.3248 YYYY=           -120.6280 ZZZZ=            -94.9161 XXXY=              0.0000
 XXXZ=             41.5650 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              1.2332
 ZZZY=              0.0000 XXYY=           -185.2605 XXZZ=           -198.7050 YYZZ=            -33.6393
 XXYZ=              0.0000 YYXZ=             -1.9418 ZZXY=              0.0000
 N-N= 2.132979187975D+02 E-N=-9.647767097068D+02  KE= 2.312831321531D+02
 1\1\GINC-CX1-14-33-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\04-Mar-2013\0\\#
  opt hf/3-21g geom=connectivity\\react_anti\\0,1\C,-0.0458498629,0.430
 3661455,0.4929945975\C,0.4469906593,-1.0006618547,0.1481713613\H,0.400
 9974072,1.1338852279,-0.1995672381\H,0.2971415296,0.6872758859,1.49182
 98648\H,-0.031888963,-1.7071966004,0.8210759308\H,0.1384789664,-1.2464
 582073,-0.8611146068\C,-1.5507891554,0.522568482,0.4349514579\C,-2.224
 8000289,1.2581733173,-0.4233615016\H,-2.0810257587,-0.0822159041,1.151
 2360947\H,-3.2979567373,1.2787634907,-0.4318152696\H,-1.7305138828,1.8
 734142301,-1.1526677335\C,1.9459800313,-1.1125511927,0.2794123504\C,2.
 7708734602,-1.3489180185,-0.7184793396\H,2.3372864992,-0.9674569125,1.
 2722897786\H,3.8329945826,-1.4060226631,-0.5742624074\H,2.4174629134,-
 1.4980317959,-1.7222690693\\Version=EM64L-G09RevC.01\State=1-A\HF=-231
 .6926024\RMSD=2.366e-09\RMSF=1.824e-05\Dipole=-0.0062228,-0.0205899,0.
 0765544\Quadrupole=0.764965,-1.9308494,1.1658844,0.3418106,0.0406591,-
 0.8669243\PG=C01 [X(C6H10)]\\@


 I do not feel obliged to believe that the same God who
 has endowed us with sense, reason, and intellect has
 intended us to forgo their use.
                   --Galileo Galilei
 Job cpu time:  0 days  0 hours  0 minutes 42.5 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Mon Mar  4 13:10:52 2013.