Problem with ROKS geometry optimization

Questions
#1

Hello!
I have a problem with geometry optimization with ROKS. Single point calculation preceding geometry optimization finishes without much problems. But geometry optimization ends in first step after 1 SCF cycle without error message.
Qchem version: 6.1

$comment
Optymalizacja 22tiofen z ROKS
$end

$molecule
0 1
H -43.1286838 -0.0501387 0.0000000
H -42.1648179 2.4082643 0.0000000
C -42.0824719 0.2446135 0.0000000
C -41.5563153 1.5055635 0.0000000
S -40.8557293 -0.9588608 0.0000000
C -40.1403464 1.5055603 0.0000000
C -39.5963240 0.2398467 0.0000000
H -39.5332064 2.4102081 0.0000000
H -38.2658473 -2.3204935 0.0000000
C -38.2075297 -0.1504702 0.0000000
C -37.6600896 -1.4152107 0.0000000
S -36.9525135 1.0518330 0.0000000
C -36.2518413 -1.4183344 0.0000000
C -35.6993414 -0.1546750 0.0000000
H -35.6500210 -2.3262597 0.0000000
H -34.3645216 2.4007830 0.0000000
C -34.3135604 0.2290241 0.0000000
C -33.7613325 1.4938145 0.0000000
S -33.0607075 -0.9774476 0.0000000
C -32.3547924 1.4927977 0.0000000
C -31.8045273 0.2267228 0.0000000
H -31.7503050 2.3989254 0.0000000
H -30.4765705 -2.3312766 0.0000000
C -30.4210955 -0.1588463 0.0000000
C -29.8710949 -1.4258169 0.0000000
S -29.1649751 1.0450086 0.0000000
C -28.4658066 -1.4283252 0.0000000
C -27.9114717 -0.1626975 0.0000000
H -27.8634389 -2.3358470 0.0000000
H -26.5780711 2.3913253 0.0000000
C -26.5285310 0.2179278 0.0000000
C -25.9745313 1.4845579 0.0000000
S -25.2749444 -0.9894141 0.0000000
C -24.5707401 1.4839581 0.0000000
C -24.0181328 0.2159126 0.0000000
H -23.9661408 2.3899822 0.0000000
H -22.6914448 -2.3402819 0.0000000
C -22.6379033 -0.1659150 0.0000000
C -22.0855268 -1.4350860 0.0000000
S -21.3810959 1.0392053 0.0000000
C -20.6836280 -1.4379758 0.0000000
C -20.1264723 -0.1698067 0.0000000
H -20.0810033 -2.3453048 0.0000000
H -18.7951538 2.3822362 0.0000000
C -18.7476748 0.2063943 0.0000000
C -18.1908796 1.4759301 0.0000000
S -17.4929486 -1.0023569 0.0000000
C -16.7912569 1.4759595 0.0000000
C -16.2349906 0.2048763 0.0000000
H -16.1864487 2.3818286 0.0000000
H -14.9101269 -2.3487082 0.0000000
C -14.8596350 -0.1713834 0.0000000
C -14.3036205 -1.4438888 0.0000000
S -13.6017143 1.0357848 0.0000000
C -12.9064721 -1.4469217 0.0000000
C -12.3455937 -0.1751478 0.0000000
H -12.3032596 -2.3538536 0.0000000
H -11.0165321 2.3743683 0.0000000
C -10.9721784 0.1953062 0.0000000
C -10.4116189 1.4684867 0.0000000
S -9.7160443 -1.0155644 0.0000000
C -9.0168368 1.4685158 0.0000000
C -8.4568545 0.1938069 0.0000000
H -8.4113627 2.3739446 0.0000000
H -7.1335507 -2.3572065 0.0000000
C -7.0865713 -0.1767854 0.0000000
C -6.5267708 -1.4525868 0.0000000
S -5.8274666 1.0326642 0.0000000
C -5.1338630 -1.4549229 0.0000000
C -4.5702458 -0.1799033 0.0000000
H -4.5296869 -2.3612300 0.0000000
H -3.2423408 2.3677270 0.0000000
C -3.2008999 0.1862421 0.0000000
C -2.6374127 1.4618859 0.0000000
S -1.9437088 -1.0263625 0.0000000
C -1.2455439 1.4609060 0.0000000
C -0.6840247 0.1840700 0.0000000
H -0.6391826 2.3657689 0.0000000
H 0.6391826 -2.3657689 0.0000000
C 0.6840247 -0.1840700 0.0000000
C 1.2455439 -1.4609060 0.0000000
S 1.9437088 1.0263625 0.0000000
C 2.6374127 -1.4618859 0.0000000
C 3.2008999 -0.1862421 0.0000000
H 3.2423408 -2.3677270 0.0000000
H 4.5296869 2.3612300 0.0000000
C 4.5702458 0.1799033 0.0000000
C 5.1338630 1.4549229 0.0000000
S 5.8274666 -1.0326642 0.0000000
C 6.5267708 1.4525868 0.0000000
C 7.0865713 0.1767854 0.0000000
H 7.1335507 2.3572065 0.0000000
H 8.4113627 -2.3739446 0.0000000
C 8.4568545 -0.1938069 0.0000000
C 9.0168368 -1.4685158 0.0000000
S 9.7160443 1.0155644 0.0000000
C 10.4116189 -1.4684867 0.0000000
C 10.9721784 -0.1953062 0.0000000
H 11.0165321 -2.3743683 0.0000000
H 12.3032596 2.3538536 0.0000000
C 12.3455937 0.1751478 0.0000000
C 12.9064721 1.4469217 0.0000000
S 13.6017143 -1.0357848 0.0000000
C 14.3036205 1.4438888 0.0000000
C 14.8596350 0.1713834 0.0000000
H 14.9101269 2.3487082 0.0000000
H 16.1864487 -2.3818286 0.0000000
C 16.2349906 -0.2048763 0.0000000
C 16.7912569 -1.4759595 0.0000000
S 17.4929486 1.0023569 0.0000000
C 18.1908796 -1.4759301 0.0000000
C 18.7476748 -0.2063943 0.0000000
H 18.7951538 -2.3822362 0.0000000
H 20.0810033 2.3453048 0.0000000
C 20.1264723 0.1698067 0.0000000
C 20.6836280 1.4379758 0.0000000
S 21.3810959 -1.0392053 0.0000000
C 22.0855268 1.4350860 0.0000000
C 22.6379033 0.1659150 0.0000000
H 22.6914448 2.3402819 0.0000000
H 23.9661408 -2.3899822 0.0000000
C 24.0181328 -0.2159126 0.0000000
C 24.5707401 -1.4839581 0.0000000
S 25.2749444 0.9894141 0.0000000
C 25.9745313 -1.4845579 0.0000000
C 26.5285310 -0.2179278 0.0000000
H 26.5780711 -2.3913253 0.0000000
H 27.8634389 2.3358470 0.0000000
C 27.9114717 0.1626975 0.0000000
C 28.4658066 1.4283252 0.0000000
S 29.1649751 -1.0450086 0.0000000
C 29.8710949 1.4258169 0.0000000
C 30.4210955 0.1588463 0.0000000
H 30.4765705 2.3312766 0.0000000
H 31.7503050 -2.3989254 0.0000000
C 31.8045273 -0.2267228 0.0000000
C 32.3547924 -1.4927977 0.0000000
S 33.0607075 0.9774476 0.0000000
C 33.7613325 -1.4938145 0.0000000
C 34.3135604 -0.2290241 0.0000000
H 34.3645216 -2.4007830 0.0000000
H 35.6500210 2.3262597 0.0000000
C 35.6993414 0.1546750 0.0000000
C 36.2518413 1.4183344 0.0000000
S 36.9525135 -1.0518330 0.0000000
C 37.6600896 1.4152107 0.0000000
C 38.2075297 0.1504702 0.0000000
H 38.2658473 2.3204935 0.0000000
H 39.5332064 -2.4102081 0.0000000
C 39.5963240 -0.2398467 0.0000000
C 40.1403464 -1.5055603 0.0000000
S 40.8557293 0.9588608 0.0000000
C 41.5563153 -1.5055635 0.0000000
C 42.0824719 -0.2446135 0.0000000
H 42.1648179 -2.4082643 0.0000000
H 43.1286838 0.0501387 0.0000000
$end

$rem
jobtype sp
method pbe0
basis gen
basis2 sto-3g
purecart 11
PRINT_GENERAL_BASIS true
gen_scfman false
SCF_CONVERGENCE 9
MAX_SCF_CYCLES 500
scf_final_print true
MEM_STATIC 3000
MEM_TOTAL 300000
INTEGRALS_BUFFER 30
XC_GRID 3
$end

$basis
h 0
s 3 1.0
13.010701000 0.19682158000E-01
1.9622572000 0.13796524000
0.44453796000 0.47831935000
s 1 1.0
0.12194962000 1.0000000000
p 1 1.0
0.80000000000 1.0000000000

c 0
s 5 1.0
3623.8613000 0.16339191000E-02
544.04621000 0.12521701000E-01
123.74338000 0.62113914000E-01
34.763209000 0.21817729000
10.933333000 0.49800431000
s 1 1.0
3.5744765000 1.0000000000
s 1 1.0
0.57483245000 1.0000000000
s 1 1.0
0.17303640000 1.0000000000
p 3 1.0
9.4432819000 0.37895451000E-01
2.0017986000 0.20818177000
0.54629718000 0.50474166000
p 1 1.0
0.15202684000 1.0000000000
d 1 1.0
0.80000000000 1.0000000000

s 0
s 5 1.0
49931.306000 0.63274501000E-03
7490.2711000 0.48858645000E-02
1705.1055000 0.24971982000E-01
483.47884000 0.95454085000E-01
158.90589000 0.26010998000
s 2 1.0
58.413186000 0.46095982000
22.841767000 0.31306229000
s 1 1.0
5.3498518000 1.0000000000
s 1 1.0
2.0927789000 1.0000000000
s 1 1.0
0.44225000000 1.0000000000
s 1 1.0
0.15874342000 1.0000000000
p 4 1.0
253.96442000 0.98390160000E-02
59.394576000 0.70241814000E-01
18.493871000 0.25887557000
6.4332816000 0.49717317000
p 1 1.0
2.3192912000 1.0000000000
p 1 1.0
0.57410823000 1.0000000000
p 1 1.0
0.16151193000 1.0000000000
d 1 1.0
0.55000000000 1.0000000000

$end

@@@

$molecule
read
$end

$rem
jobtype opt
method pbe0
basis gen
purecart 11
PRINT_GENERAL_BASIS true
gen_scfman false
SCF_GUESS read
SCF_CONVERGENCE 9
MAX_SCF_CYCLES 500
scf_final_print true
MEM_STATIC 3000
MEM_TOTAL 300000
INTEGRALS_BUFFER 30
XC_GRID 3
IQMOL_FCHK True
ROKS True
$end

$basis
h 0
s 3 1.0
13.010701000 0.19682158000E-01
1.9622572000 0.13796524000
0.44453796000 0.47831935000
s 1 1.0
0.12194962000 1.0000000000
p 1 1.0
0.80000000000 1.0000000000

c 0
s 5 1.0
3623.8613000 0.16339191000E-02
544.04621000 0.12521701000E-01
123.74338000 0.62113914000E-01
34.763209000 0.21817729000
10.933333000 0.49800431000
s 1 1.0
3.5744765000 1.0000000000
s 1 1.0
0.57483245000 1.0000000000
s 1 1.0
0.17303640000 1.0000000000
p 3 1.0
9.4432819000 0.37895451000E-01
2.0017986000 0.20818177000
0.54629718000 0.50474166000
p 1 1.0
0.15202684000 1.0000000000
d 1 1.0
0.80000000000 1.0000000000

s 0
s 5 1.0
49931.306000 0.63274501000E-03
7490.2711000 0.48858645000E-02
1705.1055000 0.24971982000E-01
483.47884000 0.95454085000E-01
158.90589000 0.26010998000
s 2 1.0
58.413186000 0.46095982000
22.841767000 0.31306229000
s 1 1.0
5.3498518000 1.0000000000
s 1 1.0
2.0927789000 1.0000000000
s 1 1.0
0.44225000000 1.0000000000
s 1 1.0
0.15874342000 1.0000000000
p 4 1.0
253.96442000 0.98390160000E-02
59.394576000 0.70241814000E-01
18.493871000 0.25887557000
6.4332816000 0.49717317000
p 1 1.0
2.3192912000 1.0000000000
p 1 1.0
0.57410823000 1.0000000000
p 1 1.0
0.16151193000 1.0000000000
d 1 1.0
0.55000000000 1.0000000000

$end

#2

can you please include a snippet of the end of the output file, and also use the </> (formatted text box) so that this GUI doesn’t delete special characters from your input file.

#3

Thank you for your replay! I didn’t know how big this snippet should be, so hopefully I didn’t put too much :sweat_smile:

 -----------------------------------------------------------------------
                STARTING GEOMETRY OPTIMIZER USING LIBOPT3
                by Peter F. McLaughlin, Yu Zhang, Evgeny Epifanovsky
 -----------------------------------------------------------------------

              Initial Energy and Gradient Calculation
   -- Checking Topology for Ill-Behaving Coordinates --

 -------------------------------------------
   Coordinate       |  Removed | Additions
 -------------------------------------------
        Bonds                     0          0
        Angles                    0          0
        Torsions                  0          0
        Co-Linear Type5s          0          0
        Co-Linear Type6s          0          0
 -------------------------------------------
     Done Checking Topology
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      H      43.1285345441    -0.1240495360     0.0000000000
    2      H      42.1688830979     2.3360016597    -0.0000000000
    3      C      42.0828293060     0.1724951556    -0.0000000000
    4      C      41.5588344062     1.4343449942    -0.0000000000
    5      S      40.8540260777    -1.0288750718     0.0000000000
    6      C      40.1428675800     1.4367683823    -0.0000000000
    7      C      39.5966768878     0.1719889483    -0.0000000000
    8      H      39.5372787934     2.3424553278    -0.0000000000
    9      H      38.2618144102    -2.3860674144     0.0000000000
   10      C      38.2072157294    -0.2159473604     0.0000000000
   11      C      37.6576090099    -1.4797478388     0.0000000000
   12      S      36.9542617951     0.9885048328    -0.0000000000
   13      C      36.2493574246    -1.4804581772     0.0000000000
   14      C      35.6990239067    -0.2158537972     0.0000000000
   15      H      35.6459820697    -2.3873507866     0.0000000000
   16      H      34.3685854312     2.3418879707    -0.0000000000
   17      C      34.3139024982     0.1702195935    -0.0000000000
   18      C      33.7638429180     1.4359545056    -0.0000000000
   19      S      33.0589838714    -1.0341032836     0.0000000000
   20      C      32.3573031409     1.4373481368    -0.0000000000
   21      C      31.8048691387     0.1722181016    -0.0000000000
   22      H      31.7543694866     2.3445104342    -0.0000000000
   23      H      30.4725305690    -2.3835017830     0.0000000000
   24      C      30.4207786089    -0.2109796039     0.0000000000
   25      C      29.8686075713    -1.4770057911     0.0000000000
   26      S      29.1667231355     0.9950261792    -0.0000000000
   27      C      28.4633170364    -1.4771058030     0.0000000000
   28      C      27.9111518942    -0.2105299812     0.0000000000
   29      H      27.8593949738    -2.3835939749     0.0000000000
   30      H      26.5821301572     2.3457741566    -0.0000000000
   31      C      26.5288655139     0.1724647465    -0.0000000000
   32      C      25.9770372891     1.4400423923    -0.0000000000
   33      S      25.2732116970    -1.0327270719     0.0000000000
   34      C      24.5732471226     1.4418483120    -0.0000000000
   35      C      24.0184675468     0.1747516936    -0.0000000000
   36      H      23.9702013909     2.3489072013    -0.0000000000
   37      H      22.6874008683    -2.3791654681     0.0000000000
   38      C      22.6375857242    -0.2047100053     0.0000000000
   39      C      22.0830350192    -1.4729325176     0.0000000000
   40      S      21.3828454203     1.0025623533    -0.0000000000
   41      C      20.6811333255    -1.4734198376     0.0000000000
   42      C      20.1261517428    -0.2042977855     0.0000000000
   43      H      20.0769545937    -2.3797147694     0.0000000000
   44      H      18.7992087096     2.3500228871    -0.0000000000
   45      C      18.7480009743     0.1742655484    -0.0000000000
   46      C      18.1933822332     1.4447536807    -0.0000000000
   47      S      17.4912051439    -1.0323336150     0.0000000000
   48      C      16.7937616389     1.4471816557    -0.0000000000
   49      C      16.2353178626     0.1770536123    -0.0000000000
   50      H      16.1905067418     2.3540859033    -0.0000000000
   51      H      14.9060799543    -2.3742566795     0.0000000000
   52      C      14.8593194747    -0.1968485473     0.0000000000
   53      C      14.3011250608    -1.4683992201     0.0000000000
   54      S      13.6034693820     1.0124736162    -0.0000000000
   55      C      12.9039735149    -1.4690377808     0.0000000000
   56      C      12.3452754153    -0.1963045543     0.0000000000
   57      H      12.2992076644    -2.3749346058     0.0000000000
   58      H      11.0205849486     2.3554854543    -0.0000000000
   59      C      10.9724969901     0.1765025644    -0.0000000000
   60      C      10.4141202006     1.4506418423    -0.0000000000
   61      S       9.7142896297    -1.0322135831     0.0000000000
   62      C       9.0193401986     1.4530612219    -0.0000000000
   63      C       8.4571742143     0.1793138520    -0.0000000000
   64      H       8.4154186480     2.3595263113    -0.0000000000
   65      H       7.1295006099    -2.3694280168     0.0000000000
   66      C       7.0862579314    -0.1889296087     0.0000000000
   67      C       6.5242718746    -1.4637697884     0.0000000000
   68      S       5.8292277501     1.0226759806    -0.0000000000
   69      C       5.1313621166    -1.4637188174     0.0000000000
   70      C       4.5699307832    -0.1877352021     0.0000000000
   71      H       4.5256337383    -2.3689891920     0.0000000000
   72      H       3.2463936831     2.3621670272    -0.0000000000
   73      C       3.2012143683     0.1807563490    -0.0000000000
   74      C       2.6399141045     1.4573639406    -0.0000000000
   75      S       1.9419470378    -1.0296919845     0.0000000000
   76      C       1.2480456691     1.4587693291    -0.0000000000
   77      C       0.6843391418     0.1828974962    -0.0000000000
   78      H       0.6432359500     2.3646700398    -0.0000000000
   79      H      -0.6432359500    -2.3646700398     0.0000000000
   80      C      -0.6843391418    -0.1828974962     0.0000000000
   81      C      -1.2480456691    -1.4587693291     0.0000000000
   82      S      -1.9419470378     1.0296919845    -0.0000000000
   83      C      -2.6399141045    -1.4573639406     0.0000000000
   84      C      -3.2012143683    -0.1807563490     0.0000000000
   85      H      -3.2463936831    -2.3621670272     0.0000000000
   86      H      -4.5256337383     2.3689891920    -0.0000000000
   87      C      -4.5699307832     0.1877352021    -0.0000000000
   88      C      -5.1313621166     1.4637188174    -0.0000000000
   89      S      -5.8292277501    -1.0226759806     0.0000000000
   90      C      -6.5242718746     1.4637697884    -0.0000000000
   91      C      -7.0862579314     0.1889296087    -0.0000000000
   92      H      -7.1295006099     2.3694280168    -0.0000000000
   93      H      -8.4154186480    -2.3595263113     0.0000000000
   94      C      -8.4571742143    -0.1793138520     0.0000000000
   95      C      -9.0193401986    -1.4530612219     0.0000000000
   96      S      -9.7142896297     1.0322135831    -0.0000000000
   97      C     -10.4141202006    -1.4506418423     0.0000000000
   98      C     -10.9724969901    -0.1765025644     0.0000000000
   99      H     -11.0205849486    -2.3554854543     0.0000000000
  100      H     -12.2992076644     2.3749346058    -0.0000000000
  101      C     -12.3452754153     0.1963045543    -0.0000000000
  102      C     -12.9039735149     1.4690377808    -0.0000000000
  103      S     -13.6034693820    -1.0124736162     0.0000000000
  104      C     -14.3011250608     1.4683992201    -0.0000000000
  105      C     -14.8593194747     0.1968485473    -0.0000000000
  106      H     -14.9060799543     2.3742566795    -0.0000000000
  107      H     -16.1905067418    -2.3540859033     0.0000000000
  108      C     -16.2353178626    -0.1770536123     0.0000000000
  109      C     -16.7937616389    -1.4471816557     0.0000000000
  110      S     -17.4912051439     1.0323336150    -0.0000000000
  111      C     -18.1933822332    -1.4447536807     0.0000000000
  112      C     -18.7480009743    -0.1742655484     0.0000000000
  113      H     -18.7992087096    -2.3500228871     0.0000000000
  114      H     -20.0769545937     2.3797147694    -0.0000000000
  115      C     -20.1261517428     0.2042977855    -0.0000000000
  116      C     -20.6811333255     1.4734198376    -0.0000000000
  117      S     -21.3828454203    -1.0025623533     0.0000000000
  118      C     -22.0830350192     1.4729325176    -0.0000000000
  119      C     -22.6375857242     0.2047100053    -0.0000000000
  120      H     -22.6874008683     2.3791654681    -0.0000000000
  121      H     -23.9702013909    -2.3489072013     0.0000000000
  122      C     -24.0184675468    -0.1747516936     0.0000000000
  123      C     -24.5732471226    -1.4418483120     0.0000000000
  124      S     -25.2732116970     1.0327270719    -0.0000000000
  125      C     -25.9770372891    -1.4400423923     0.0000000000
  126      C     -26.5288655139    -0.1724647465     0.0000000000
  127      H     -26.5821301572    -2.3457741566     0.0000000000
  128      H     -27.8593949738     2.3835939749    -0.0000000000
  129      C     -27.9111518942     0.2105299812    -0.0000000000
  130      C     -28.4633170364     1.4771058030    -0.0000000000
  131      S     -29.1667231355    -0.9950261792     0.0000000000
  132      C     -29.8686075713     1.4770057911    -0.0000000000
  133      C     -30.4207786089     0.2109796039    -0.0000000000
  134      H     -30.4725305690     2.3835017830    -0.0000000000
  135      H     -31.7543694866    -2.3445104342     0.0000000000
  136      C     -31.8048691387    -0.1722181016     0.0000000000
  137      C     -32.3573031409    -1.4373481368     0.0000000000
  138      S     -33.0589838714     1.0341032836    -0.0000000000
  139      C     -33.7638429180    -1.4359545056     0.0000000000
  140      C     -34.3139024982    -0.1702195935     0.0000000000
  141      H     -34.3685854312    -2.3418879707     0.0000000000
  142      H     -35.6459820697     2.3873507866    -0.0000000000
  143      C     -35.6990239067     0.2158537972    -0.0000000000
  144      C     -36.2493574246     1.4804581772    -0.0000000000
  145      S     -36.9542617951    -0.9885048328     0.0000000000
  146      C     -37.6576090099     1.4797478388    -0.0000000000
  147      C     -38.2072157294     0.2159473604    -0.0000000000
  148      H     -38.2618144102     2.3860674144    -0.0000000000
  149      H     -39.5372787934    -2.3424553278     0.0000000000
  150      C     -39.5966768878    -0.1719889483     0.0000000000
  151      C     -40.1428675800    -1.4367683823     0.0000000000
  152      S     -40.8540260777     1.0288750718    -0.0000000000
  153      C     -41.5588344062    -1.4343449942     0.0000000000
  154      C     -42.0828293060    -0.1724951556     0.0000000000
  155      H     -42.1688830979    -2.3360016597     0.0000000000
  156      H     -43.1285345441     0.1240495360    -0.0000000000
 ----------------------------------------------------------------
 Molecular Point Group                 C2h   NOp =  4
 Largest Abelian Subgroup              C2h   NOp =  4
 Nuclear Repulsion Energy =       18299.91968528 hartrees
 There are      463 alpha and      463 beta electrons
 Requested basis set is non-standard
 There are 996 shells and 2056 basis functions
 A cutoff of  1.0D-13 yielded  61602 shell pairs
 There are    269238 function pairs (    296475 Cartesian)
 Smallest overlap matrix eigenvalue = 4.53E-04

 Scale SEOQF with 1.000000e-03/1.000000e-01/1.000000e+00

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =     0.0000002868 hartrees
 Guess MOs from SCF MO coefficient file
 Reading MOs from coefficient file
 Reading MOs from coefficient file
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2500 Hartree-Fock + 0.7500 PBE
 Correlation:  1.0000 PBE
 Using SG-3 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-09
 Using Q-Chem read-in guess as SCF_GUESS READ specified.

ROKS singly occupied orbitals: (462,463)
 using 48 threads for integral computing
 -------------------------------------------------------
 OpenMP Integral computing Module
 Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
 -------------------------------------------------------
Timing for roks_project_singlet(): 13.43 sec.
Timing for roks_build(): 1776.47 sec.
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1  -12133.3052871972      1.56E-05
  Det[Ca.S.C0] = 0.999221
  Det[Cb.S.C0] = -0.000000
  <S1|S0>  = -0.000000
Timing for roks_project_singlet(): 13.37 sec.
Timing for roks_build(): 1795.38 sec.
#4

I dug deeper and I found that the problem is segmentation fault:

/net/software/testing/software/qchem/6.1-smp/bin/qchem: line 129: 1038153 Segmentation fault      (core dumped) ${QCPROG_S} ${inp} ${scr}
Error in Q-Chem run part 2
Error in the Q-Chem run
#5

Using the latest version of Q-Chem (v. 6.2), this job runs to completion for me. Please contact Q-Chem support with your input/output files and version number of Q-Chem.