Can you please post the input file that produces this error?
Thank you very much. In fact,we want to employ the CCSD(T) method in the QM part, and employ the FF method in the MM part.
Input file is as follows:
$rem
JOBTYPE = opt
METHOD = ccsd(t)
BASIS = aug-cc-pVTZ
QM_MM_INTERFACE = oniom
SCF_ALGORITHM DIIS
THRESH 14
SCF_CONVERGENCE 8
SCF_MAX_CYCLES 100000
MAX_DIIS_CYCLES=1000000
GEOM_OPT_MAX_CYCLES 100000
FORCE_FIELD = oplsaa
USER_CONNECT = true
MOLDEN_FORMAT = true
GEOM_OPT_DRIVER = OPTIMIZE
GEOM_OPT_TOL_DISPLACEMENT=60
GEOM_OPT_TOL_GRADIENT=10
GEOM_OPT_TOL_ENERGY=10
$end
$molecule
0 1
C 3.38798883 0.36633600 -0.00821153 -1 3 0 0 0
C 3.14267436 1.54794812 2.13384766 -1 3 4 27 0
C 3.37646183 0.35206050 1.41267000 -1 1 2 194 0
C 3.13114736 1.53367262 3.55472920 -1 2 5 29 0
C 3.35340784 0.32350951 4.25443307 -1 4 7 196 0
C 3.10809337 1.50512163 6.39649227 -1 7 8 31 0
C 3.34188085 0.30923401 5.67531461 -1 5 6 198 0
C 3.09656638 1.49084613 7.81737381 -1 6 9 33 0
C 3.31882686 0.28068301 8.51707768 -1 8 11 200 0
C 3.07351239 1.46229513 10.65913688 -1 11 12 35 0
C 3.30729986 0.26640751 9.93795922 -1 9 10 202 0
C 3.06198539 1.44801963 12.08001841 -1 10 13 37 0
C 3.28424587 0.23785652 12.77972229 -1 12 15 204 0
C 3.03893140 1.41946864 14.92178149 -1 15 16 39 0
C 3.27271888 0.22358102 14.20060382 -1 13 14 206 0
C 3.02740441 1.40519314 16.34266302 -1 14 17 41 0
C 3.24966489 0.19503002 17.04236690 -1 16 19 208 0
C 3.00435042 1.37664214 19.18442609 -1 19 20 43 0
C 3.23813789 0.18075452 18.46324843 -1 17 18 210 0
C 2.99282342 1.36236664 20.60530763 -1 18 21 45 0
C 3.21508390 0.15220352 21.30501150 -1 20 23 212 0
C 2.96976943 1.33381564 23.44707070 -1 23 24 47 0
C 3.20355691 0.13792803 22.72589304 -1 21 22 214 0
C 2.95824244 1.31954015 24.86795224 -1 22 0 0 0
C 2.53394006 2.62112766 0.00751368 -1 27 0 0 0
C 1.56828848 3.37419756 2.13942356 -1 27 28 51 0
C 2.52241307 2.60685216 1.42839521 -1 2 25 26 0
C 1.55676148 3.35992206 3.56030509 -1 26 29 53 0
C 2.49935908 2.57830116 4.27015828 -1 4 28 31 0
C 1.53370749 3.33137106 6.40206816 -1 31 32 55 0
C 2.48783208 2.56402567 5.69103982 -1 6 29 30 0
C 1.52218050 3.31709557 7.82294970 -1 30 33 57 0
C 2.46477809 2.53547467 8.53280289 -1 8 32 35 0
C 1.49912651 3.28854457 10.66471277 -1 35 36 59 0
C 2.45325110 2.52119917 9.95368443 -1 33 10 34 0
C 1.48759951 3.27426907 12.08559431 -1 34 37 61 0
C 2.43019711 2.49264817 12.79544750 -1 12 36 39 0
C 1.46454552 3.24571807 14.92735738 -1 39 40 63 0
C 2.41867011 2.47837268 14.21632903 -1 14 37 38 0
C 1.45301853 3.23144258 16.34823891 -1 38 41 65 0
C 2.39561612 2.44982168 17.05809210 -1 16 40 43 0
C 1.42996454 3.20289158 19.19000199 -1 43 44 67 0
C 2.38408913 2.43554618 18.47897364 -1 18 41 42 0
C 1.41843754 3.18861608 20.61088352 -1 42 45 69 0
C 2.36103514 2.40699518 21.32073671 -1 20 44 47 0
C 1.39538355 3.16006508 23.45264659 -1 47 48 71 0
C 2.34950814 2.39271969 22.74161825 -1 22 45 46 0
C 1.38385656 3.14578959 24.87352813 -1 46 0 0 0
C 0.42914804 3.79933822 0.00227581 -1 51 0 0 0
C -0.81199789 3.76173483 2.12400689 -1 51 52 75 0
C 0.41762105 3.78506272 1.42315735 -1 50 26 49 0
C -0.82352489 3.74745933 3.54488842 -1 50 53 77 0
C 0.39456706 3.75651172 4.26492042 -1 52 28 55 0
C -0.84657887 3.71890833 6.38665150 -1 55 56 79 0
C 0.38304006 3.74223623 5.68580195 -1 54 30 53 0
C -0.85810587 3.70463283 7.80753303 -1 54 57 81 0
C 0.35998607 3.71368523 8.52756503 -1 56 32 59 0
C -0.88115986 3.67608184 10.64929610 -1 59 60 83 0
C 0.34845908 3.69940973 9.94844656 -1 58 57 34 0
C -0.89268685 3.66180634 12.07017764 -1 58 61 85 0
C 0.32540509 3.67085873 12.79020963 -1 60 36 63 0
C -0.91574084 3.63325534 14.91194071 -1 63 64 87 0
C 0.31387809 3.65658324 14.21109117 -1 62 38 61 0
C -0.92726784 3.61897984 16.33282225 -1 62 65 89 0
C 0.29082410 3.62803224 17.05285424 -1 64 40 67 0
C -0.95032183 3.59042885 19.17458532 -1 67 68 91 0
C 0.27929711 3.61375674 18.47373578 -1 66 42 65 0
C -0.96184882 3.57615335 20.59546685 -1 66 69 93 0
C 0.25624312 3.58520574 21.31549885 -1 68 44 71 0
C -0.98490281 3.54760235 23.43722992 -1 71 72 95 0
C 0.24471612 3.57093024 22.73638038 -1 70 46 69 0
C -0.99642981 3.53332685 24.85811146 -1 70 0 0 0
C -1.93998885 3.34899104 -0.02146857 -1 75 0 0 0
C -2.88469859 2.52827799 2.09479951 -1 75 76 99 0
C -1.95151585 3.33471555 1.39941296 -1 50 73 74 0
C -2.89622558 2.51400250 3.51568105 -1 74 77 101 0
C -1.97456984 3.30616455 4.24117603 -1 52 76 79 0
C -2.91927957 2.48545150 6.35744412 -1 79 80 103 0
C -1.98609683 3.29188905 5.66205757 -1 54 77 78 0
C -2.93080656 2.47117600 7.77832565 -1 78 81 105 0
C -2.00915082 3.26333805 8.50382064 -1 56 80 83 0
C -2.95386055 2.44262500 10.62008873 -1 83 84 107 0
C -2.02067782 3.24906256 9.92470218 -1 81 58 82 0
C -2.96538755 2.42834951 12.04097026 -1 82 85 109 0
C -2.04373181 3.22051156 12.76646525 -1 60 84 87 0
C -2.98844154 2.39979851 14.88273333 -1 87 88 111 0
C -2.05525880 3.20623606 14.18734678 -1 62 85 86 0
C -2.99996853 2.38552301 16.30361487 -1 86 89 113 0
C -2.07831279 3.17768506 17.02910985 -1 64 88 91 0
C -3.02302252 2.35697201 19.14537794 -1 91 92 115 0
C -2.08983979 3.16340956 18.44999139 -1 66 89 90 0
C -3.03454952 2.34269652 20.56625948 -1 90 93 117 0
C -2.11289378 3.13485857 21.29175446 -1 68 92 95 0
C -3.05760351 2.31414552 23.40802255 -1 95 96 119 0
C -2.12442077 3.12058307 22.71263600 -1 70 93 94 0
C -3.06913050 2.29987002 24.82890408 -1 94 0 0 0
C -3.46522658 1.48174988 -0.05260221 -1 99 0 0 0
C -3.67844972 0.25169460 2.06548748 -1 99 100 123 0
C -3.47675357 1.46747438 1.36827933 -1 74 97 98 0
C -3.68997672 0.23741910 3.48636901 -1 98 101 125 0
C -3.49980756 1.43892338 4.21004240 -1 76 100 103 0
C -3.71303071 0.20886811 6.32813209 -1 103 104 127 0
C -3.51133456 1.42464788 5.63092393 -1 78 101 102 0
C -3.72455770 0.19459261 7.74901362 -1 102 105 129 0
C -3.53438855 1.39609688 8.47268701 -1 80 104 107 0
C -3.74761169 0.16604161 10.59077669 -1 107 108 131 0
C -3.54591554 1.38182139 9.89356854 -1 105 82 106 0
C -3.75913869 0.15176611 12.01165823 -1 106 109 133 0
C -3.56896953 1.35327039 12.73533161 -1 84 108 111 0
C -3.78219268 0.12321512 14.85342130 -1 111 112 135 0
C -3.58049653 1.33899489 14.15621315 -1 86 109 110 0
C -3.79371967 0.10893962 16.27430284 -1 110 113 137 0
C -3.60355052 1.31044389 16.99797622 -1 88 112 115 0
C -3.81677366 0.08038862 19.11606591 -1 115 116 139 0
C -3.61507751 1.29616840 18.41885776 -1 90 113 114 0
C -3.82830066 0.06611312 20.53694744 -1 114 117 141 0
C -3.63813150 1.26761740 21.26062083 -1 92 116 119 0
C -3.85135465 0.03756213 23.37871051 -1 119 120 143 0
C -3.64965849 1.25334190 22.68150236 -1 94 117 118 0
C -3.86288164 0.02328663 24.79959205 -1 118 0 0 0
C -3.43313525 -0.92991752 -0.07657172 -1 123 0 0 0
C -2.82440096 -2.00309706 2.04976227 -1 123 124 147 0
C -3.44466225 -0.94419302 1.34430982 -1 121 122 98 0
C -2.83592795 -2.01737255 3.47064380 -1 122 125 149 0
C -3.46771624 -0.97274401 4.18607289 -1 124 100 127 0
C -2.85898194 -2.04592355 6.31240688 -1 127 128 151 0
C -3.47924323 -0.98701951 5.60695442 -1 125 126 102 0
C -2.87050894 -2.06019905 7.73328841 -1 126 129 153 0
C -3.50229722 -1.01557051 8.44871749 -1 128 104 131 0
C -2.89356293 -2.08875005 10.57505148 -1 131 132 155 0
C -3.51382422 -1.02984601 9.86959903 -1 129 130 106 0
C -2.90508992 -2.10302554 11.99593302 -1 130 133 157 0
C -3.53687821 -1.05839700 12.71136210 -1 132 108 135 0
C -2.92814391 -2.13157654 14.83769609 -1 135 136 159 0
C -3.54840520 -1.07267250 14.13224364 -1 133 134 110 0
C -2.93967091 -2.14585204 16.25857763 -1 134 137 161 0
C -3.57145919 -1.10122350 16.97400671 -1 136 112 139 0
C -2.96272490 -2.17440304 19.10034070 -1 139 140 163 0
C -3.58298619 -1.11549900 18.39488824 -1 137 138 114 0
C -2.97425189 -2.18867853 20.52122223 -1 138 141 165 0
C -3.60604018 -1.14404999 21.23665132 -1 140 116 143 0
C -2.99730588 -2.21722953 23.36298530 -1 143 144 167 0
C -3.61756717 -1.15832549 22.65753285 -1 141 142 118 0
C -3.00883288 -2.23150503 24.78386684 -1 142 0 0 0
C -1.85874937 -2.75616696 -0.08214761 -1 147 0 0 0
C -0.71960894 -3.18130761 2.05500013 -1 147 148 171 0
C -1.87027637 -2.77044245 1.33873392 -1 122 145 146 0
C -0.73113593 -3.19558311 3.47588167 -1 146 149 173 0
C -1.89333036 -2.79899345 4.18049699 -1 124 148 151 0
C -0.75418992 -3.22413411 6.31764474 -1 151 152 175 0
C -1.90485735 -2.81326895 5.60137853 -1 126 149 150 0
C -0.76571692 -3.23840961 7.73852628 -1 150 153 177 0
C -1.92791134 -2.84181995 8.44314160 -1 128 152 155 0
C -0.78877091 -3.26696061 10.58028935 -1 155 156 179 0
C -1.93943834 -2.85609544 9.86402314 -1 153 130 154 0
C -0.80029790 -3.28123610 12.00117088 -1 154 157 181 0
C -1.96249233 -2.88464644 12.70578621 -1 132 156 159 0
C -0.82335189 -3.30978710 14.84293395 -1 159 160 183 0
C -1.97401932 -2.89892194 14.12666774 -1 134 157 158 0
C -0.83487889 -3.32406260 16.26381549 -1 158 161 185 0
C -1.99707331 -2.92747294 16.96843082 -1 136 160 163 0
C -0.85793288 -3.35261360 19.10557856 -1 163 164 187 0
C -2.00860031 -2.94174844 18.38931235 -1 138 161 162 0
C -0.86945987 -3.36688909 20.52646010 -1 162 165 189 0
C -2.03165430 -2.97029943 21.23107542 -1 140 164 167 0
C -0.89251386 -3.39544009 23.36822317 -1 167 168 191 0
C -2.04318129 -2.98457493 22.65195696 -1 142 165 166 0
C -0.90404086 -3.40971559 24.78910470 -1 166 0 0 0
C 0.52153699 -3.14370422 -0.06673094 -1 171 0 0 0
C 1.64952796 -2.73096044 2.07874452 -1 171 172 195 0
C 0.51001000 -3.15797972 1.35415059 -1 146 169 170 0
C 1.63800096 -2.74523594 3.49962605 -1 170 173 197 0
C 0.48695601 -3.18653072 4.19591366 -1 148 172 175 0
C 1.61494697 -2.77378694 6.34138913 -1 175 176 199 0
C 0.47542901 -3.20080622 5.61679520 -1 150 173 174 0
C 1.60341998 -2.78806243 7.76227066 -1 174 177 201 0
C 0.45237502 -3.22935721 8.45855827 -1 152 176 179 0
C 1.58036599 -2.81661343 10.60403373 -1 179 180 203 0
C 0.44084803 -3.24363271 9.87943981 -1 154 177 178 0
C 1.56883899 -2.83088893 12.02491527 -1 178 181 205 0
C 0.41779404 -3.27218371 12.72120288 -1 156 180 183 0
C 1.54578500 -2.85943993 14.86667834 -1 183 184 207 0
C 0.40626704 -3.28645921 14.14208441 -1 158 181 182 0
C 1.53425801 -2.87371542 16.28755988 -1 182 185 209 0
C 0.38321305 -3.31501020 16.98384748 -1 160 184 187 0
C 1.51120402 -2.90226642 19.12932295 -1 187 188 211 0
C 0.37168606 -3.32928570 18.40472902 -1 162 185 186 0
C 1.49967702 -2.91654192 20.55020448 -1 186 189 213 0
C 0.34863207 -3.35783670 21.24649209 -1 164 188 191 0
C 1.47662303 -2.94509292 23.39196755 -1 191 192 215 0
C 0.33710508 -3.37211220 22.66737363 -1 166 189 190 0
C 1.46509604 -2.95936841 24.81284909 -1 190 0 0 0
C 2.59423769 -1.91024739 -0.03752357 -1 195 0 0 0
C 3.17476568 -0.86371927 2.10987815 -1 3 195 196 0
C 2.58271069 -1.92452289 1.38335797 -1 170 193 194 0
C 3.16323869 -0.87799477 3.53075969 -1 194 5 197 0
C 2.55965670 -1.95307389 4.22512104 -1 172 196 199 0
C 3.14018470 -0.90654577 6.37252276 -1 7 199 200 0
C 2.54812971 -1.96734938 5.64600258 -1 174 197 198 0
C 3.12865770 -0.92082126 7.79340430 -1 198 9 201 0
C 2.52507572 -1.99590038 8.48776565 -1 176 200 203 0
C 3.10560371 -0.94937226 10.63516737 -1 11 203 204 0
C 2.51354872 -2.01017588 9.90864718 -1 201 178 202 0
C 3.09407672 -0.96364776 12.05604890 -1 202 13 205 0
C 2.49049473 -2.03872688 12.75041025 -1 180 204 207 0
C 3.07102273 -0.99219876 14.89781197 -1 15 207 208 0
C 2.47896774 -2.05300237 14.17129179 -1 182 205 206 0
C 3.05949573 -1.00647426 16.31869351 -1 206 17 209 0
C 2.45591375 -2.08155337 17.01305486 -1 184 208 211 0
C 3.03644174 -1.03502525 19.16045658 -1 19 211 212 0
C 2.44438676 -2.09582887 18.43393640 -1 186 209 210 0
C 3.02491475 -1.04930075 20.58133812 -1 210 21 213 0
C 2.42133277 -2.12437987 21.27569947 -1 188 212 215 0
C 3.00186076 -1.07785175 23.42310119 -1 23 215 216 0
C 2.40980577 -2.13865536 22.69658100 -1 190 213 214 0
C 2.99033376 -1.09212725 24.84398272 -1 214 0 0 0
O -0.02219306 -0.04308742 13.85678905 -2 218 219 0 0
H 0.49064378 -0.78400371 14.18736081 -3 217 0 0 0
H 0.02706459 -0.11251549 12.89139801 -3 217 0 0 0
O -0.03009289 -0.03006751 10.97884863 -2 221 222 0 0
H -0.94204663 -0.05666954 10.67485438 -3 220 0 0 0
H 0.31288823 0.81497509 10.67381279 -3 220 0 0 0
$end
$opt
FIXED
1 XYZ
2 XYZ
3 XYZ
4 XYZ
5 XYZ
6 XYZ
7 XYZ
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62 XYZ
63 XYZ
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88 XYZ
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90 XYZ
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95 XYZ
96 XYZ
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184 XYZ
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216 XYZ
ENDFIXED
$end
$qm_atoms
217 218 219 220 221 222
$end
This appears to be a problem with the MM part of the calculation. Using Q-Chem 6.0, this job crashes for me right after generating MM info:
Determining angles, torsions, etc. from user defined input
Determining VDW/Coulomb pairs... (useList = 0)
Time req'd to get MM system information: 0.0 s (CPU) 0.0 s (wall)
The next step would be printing out the various MM energy components, but I don’t get that far. Please contact Q-Chem support with a bug report.