It successfully calculated Gradient of the CIS Excitation Energy
After that it pings “Error found while allocating memory from given buffer in libks!
Please report this issue to support!”
The input file is
$molecule
0 1
C -8.618574 -3.325940 1.200086
C -7.330675 -3.481011 0.698109
C -6.576290 -2.363105 0.327626
C -7.100620 -1.072034 0.450921
C -8.402847 -0.931639 0.966164
C -9.151738 -2.040130 1.333619
O -8.994292 0.304873 1.135797
C -8.281336 1.431140 0.774420
C -8.911996 2.654555 0.947968
C -8.257370 3.840048 0.599365
C -6.970707 3.779178 0.074470
C -6.335606 2.545456 -0.100596
C -6.977230 1.353018 0.250730
N -6.377769 0.085539 0.091732
C -5.049115 -0.024538 -0.422938
C -3.950644 0.134735 0.429124
C -2.654841 0.030441 -0.069290
C -2.445178 -0.241014 -1.429974
C -1.101093 -0.359453 -1.978784
N -0.747227 -0.608018 -3.207591
N 0.637852 -0.622891 -3.229268
C 1.035258 -0.379769 -2.012744
C 2.398090 -0.287481 -1.506824
C 3.470512 -0.470026 -2.396228
C 4.779059 -0.384215 -1.934814
C 5.036227 -0.121356 -0.582699
N 6.382325 -0.036619 -0.110283
C 7.094096 -1.207668 0.226672
C 6.542812 -2.488786 0.117998
C 7.287161 -3.620744 0.465386
C 8.591920 -3.489852 0.929266
C 9.152265 -2.214174 1.047828
C 8.413285 -1.091720 0.703411
O 9.031924 0.133587 0.856638
C 8.330178 1.273002 0.515042
C 8.988658 2.484341 0.668841
C 8.346555 3.681865 0.338520
C 7.044128 3.645122 -0.148355
C 6.381004 2.423554 -0.303604
C 7.010031 1.219340 0.029908
C 3.968505 0.058065 0.303754
C 2.655835 -0.021218 -0.153390
O -0.018032 -0.202290 -1.159450
C -3.548511 -0.403200 -2.284859
C -4.839909 -0.292446 -1.782322
H -9.210364 -4.188926 1.489281
H -6.897043 -4.470833 0.589595
H -5.572419 -2.495232 -0.059677
H -10.150912 -1.875040 1.724451
H -9.917593 2.657631 1.356770
H -8.756788 4.793932 0.738227
H -6.446824 4.688009 -0.206872
H -5.334501 2.508984 -0.514980
H -4.121379 0.340136 1.481332
H -1.805769 0.154271 0.594645
H 3.261645 -0.673093 -3.441230
H 5.613425 -0.519674 -2.615983
H 5.525722 -2.602088 -0.239649
H 6.832460 -4.602339 0.369065
H 9.176054 -4.363863 1.200349
H 10.165372 -2.067851 1.409160
H 10.005690 2.468572 1.047984
H 8.867739 4.626195 0.461818
H 6.529454 4.563589 -0.415023
H 5.367661 2.405858 -0.688413
H 4.176371 0.259380 1.350052
H 1.830710 0.118176 0.537119
H -3.376743 -0.610396 -3.335790
H -5.697849 -0.412218 -2.436614
$end
$rem
JOBTYPE freq
METHOD bmk
BASIS 6-31G*
CIS_N_ROOTS 5
CIS_SINGLETS true
CIS_TRIPLETS false
CIS_CONVERGENCE 5
CIS_STATE_DERIV 1
MAX_SCF_CYCLES 300
SCF_CONVERGENCE 9
SCF_GUESS READ
THRESH 14
XC_GRID 3
vibman_print 6
CPSCF_NSEG 3
MEM_TOTAL = 180000
$end
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