Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.3741,-3.3466,-1.582;3.6267,-1.3651,-.2861;2.1681,-.6617,-1.7001;-4.0743,.7969,-.678;1.5735,-1.4552,.2887;.638,1.7206,.7242;-4.127,-1.3534,.4241;-4.4834,.1355,.5001;-2.6098,-1.4699,.3454;-4.8232,-2.0041,-.7726;-4.6718,-2.0101,1.6966;-1.8237,-1.3461,1.4934;-1.9396,-1.6086,-.8646;-4.0178,2.1978,-.5512;-.4428,-1.3633,1.4347;-.5511,-1.609,-.9536;.1895,-1.4869,.208;-2.8218,2.6774,.2352;-1.599,2.0259,.1162;-2.9175,3.7963,1.0555;-.4966,2.4779,.8255;-1.8018,4.2526,1.7451;-.5838,3.5965,1.6453;2.3982,-1.5688,-.7466;1.8821,2.2885,.729;2.8782,1.6055,1.4137;2.1713,3.4527,.0284;4.179,2.0867,1.3854;3.4749,3.9288,.0203;4.4833,3.2506,.6925;-5.5685,.2451,.6352;-4.0024,.5725,1.3847;-4.5769,-3.0649,-.8374;-5.9053,-1.9246,-.6556;-4.5707,-1.5477,-1.7286;-5.7621,-1.976,1.6986;-4.3356,-1.5137,2.6072;-4.3727,-3.0573,1.7565;-2.2835,-1.2248,2.4648;-2.4897,-1.7092,-1.7896;-3.9666,2.5972,-1.5673;-4.9369,2.5952,-.1031;.1443,-1.2661,2.3391;-.1082,-1.6874,-1.9352;-1.4936,1.154,-.5184;-3.8662,4.3077,1.1638;-1.8837,5.1202,2.3868;.2722,3.9477,2.2076;2.6342,.7048,1.9625;1.3973,3.9821,-.513;4.9548,1.5503,1.916;3.7026,4.8347,-.5258;5.4979,3.6252,.6743; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3592.6139558986 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.810e-06 Time for diagonalization 0.400 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.361 sec Total time needed 0.769 sec 35 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.3741,-3.3466,-1.582;3.6267,-1.3651,-.2861;2.1681,-.6617,-1.7001;-4.0743,.7969,-.678;1.5735,-1.4552,.2887;.638,1.7206,.7242;-4.127,-1.3534,.4241;-4.4834,.1355,.5001;-2.6098,-1.4699,.3454;-4.8232,-2.0041,-.7726;-4.6718,-2.0101,1.6966;-1.8237,-1.3461,1.4934;-1.9396,-1.6086,-.8646;-4.0178,2.1978,-.5512;-.4428,-1.3633,1.4347;-.5511,-1.609,-.9536;.1895,-1.4869,.208;-2.8218,2.6774,.2352;-1.599,2.0259,.1162;-2.9175,3.7963,1.0555;-.4966,2.4779,.8255;-1.8018,4.2526,1.7451;-.5838,3.5965,1.6453;2.3982,-1.5688,-.7466;1.8821,2.2885,.729;2.8782,1.6055,1.4137;2.1713,3.4527,.0284;4.179,2.0867,1.3854;3.4749,3.9288,.0203;4.4833,3.2506,.6925;-5.5685,.2451,.6352;-4.0024,.5725,1.3847;-4.5769,-3.0649,-.8374;-5.9053,-1.9246,-.6556;-4.5707,-1.5477,-1.7286;-5.7621,-1.976,1.6986;-4.3356,-1.5137,2.6072;-4.3727,-3.0573,1.7565;-2.2835,-1.2248,2.4648;-2.4897,-1.7092,-1.7896;-3.9666,2.5972,-1.5673;-4.9369,2.5952,-.1031;.1443,-1.2661,2.3391;-.1082,-1.6874,-1.9352;-1.4936,1.154,-.5184;-3.8662,4.3077,1.1638;-1.8837,5.1202,2.3868;.2722,3.9477,2.2076;2.6342,.7048,1.9625;1.3973,3.9821,-.513;4.9548,1.5503,1.916;3.7026,4.8347,-.5258;5.4979,3.6252,.6743; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.3741,-3.3466,-1.582;3.6267,-1.3651,-.2861;2.1681,-.6617,-1.7001;-4.0743,.7969,-.678;1.5735,-1.4552,.2887;.638,1.7206,.7242;-4.127,-1.3534,.4241;-4.4834,.1355,.5001;-2.6098,-1.4699,.3454;-4.8232,-2.0041,-.7726;-4.6718,-2.0101,1.6966;-1.8237,-1.3461,1.4934;-1.9396,-1.6086,-.8646;-4.0178,2.1978,-.5512;-.4428,-1.3633,1.4347;-.5511,-1.609,-.9536;.1895,-1.4869,.208;-2.8218,2.6774,.2352;-1.599,2.0259,.1162;-2.9175,3.7963,1.0555;-.4966,2.4779,.8255;-1.8018,4.2526,1.7451;-.5838,3.5965,1.6453;2.3982,-1.5688,-.7466;1.8821,2.2885,.729;2.8782,1.6055,1.4137;2.1713,3.4527,.0284;4.179,2.0867,1.3854;3.4749,3.9288,.0203;4.4833,3.2506,.6925;-5.5685,.2451,.6352;-4.0024,.5725,1.3847;-4.5769,-3.0649,-.8374;-5.9053,-1.9246,-.6556;-4.5707,-1.5477,-1.7286;-5.7621,-1.976,1.6986;-4.3356,-1.5137,2.6072;-4.3727,-3.0573,1.7565;-2.2835,-1.2248,2.4648;-2.4897,-1.7092,-1.7896;-3.9666,2.5972,-1.5673;-4.9369,2.5952,-.1031;.1443,-1.2661,2.3391;-.1082,-1.6874,-1.9352;-1.4936,1.154,-.5184;-3.8662,4.3077,1.1638;-1.8837,5.1202,2.3868;.2722,3.9477,2.2076;2.6342,.7048,1.9625;1.3973,3.9821,-.513;4.9548,1.5503,1.916;3.7026,4.8347,-.5258;5.4979,3.6252,.6743; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2988 GEPOL Volume 3243.5132 GEPOL Surface-area 1706.1781 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -3928.09851820 3592.61395590 -7520.71247410 -12583.66090030 5062.94842619 -0.02638004 -7846.87508996 3918.77657175 2.00237879 122.000036624814 122.000036624814 244.000073249628 -198.382810016108 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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156.4589 156.6284 156.6973 156.9984 157.3209 157.4131 157.5224 157.9234 158.2361 158.6466 159.1792 159.3975 159.6305 159.8283 160.1441 160.1486 160.9267 161.0342 161.4930 162.4830 162.7374 163.0797 164.1321 165.0140 165.3372 165.6800 166.9407 167.5042 169.0705 170.4471 171.4461 172.2201 172.7399 173.0537 174.2203 175.3606 175.7668 177.7486 178.2466 178.5927 180.9215 183.1949 185.6891 186.2063 187.4425 188.0439 188.3348 188.4271 188.5332 188.7458 188.9040 189.3146 189.9663 190.1678 190.7300 191.4251 192.1370 192.6948 194.5227 195.9667 196.2581 196.4499 198.0567 200.2819 201.2483 203.1027 204.1392 204.3300 205.4048 206.9824 207.1300 207.3688 208.4280 209.7420 228.2917 230.0924 231.9896 232.7042 239.9152 241.9397 245.0798 245.4385 247.1902 247.5858 619.2001 620.5377 623.3377 626.0840 628.8613 631.8116 632.2578 633.7876 634.1535 634.5315 635.0007 635.3804 636.0306 636.7733 636.9765 637.5373 639.0534 640.8485 642.3359 648.6933 651.1234 657.3171 657.5562 658.1650 1211.3803 1212.2721 1216.7489 1558.1049 1561.7498 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.084697 -0.150013 -0.161465 -0.388081 -0.261694 -0.316698 0.405130 -0.114705 -0.014349 -0.352076 -0.345308 -0.189216 -0.314971 0.069206 -0.253419 -0.094401 0.260438 0.049272 -0.331113 -0.214737 0.308816 -0.125602 -0.235612 0.448197 0.317351 -0.289541 -0.212651 -0.118368 -0.144463 -0.188316 0.109299 0.116473 0.115087 0.103570 0.093142 0.104318 0.102238 0.113329 0.145211 0.142661 0.107065 0.100589 0.150863 0.134751 0.152836 0.143120 0.161347 0.158019 0.147298 0.158555 0.160602 0.161863 0.160852 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 35.0847 9.1500 9.1615 8.3881 8.2617 8.3167 5.5949 6.1147 6.0143 6.3521 6.3453 6.1892 6.3150 5.9308 6.2534 6.0944 5.7396 5.9507 6.3311 6.2147 5.6912 6.1256 6.2356 5.5518 5.6826 6.2895 6.2127 6.1184 6.1445 6.1883 0.8907 0.8835 0.8849 0.8964 0.9069 0.8957 0.8978 0.8867 0.8548 0.8573 0.8929 0.8994 0.8491 0.8652 0.8472 0.8569 0.8387 0.8420 0.8527 0.8414 0.8394 0.8381 0.8391 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0847 -0.1500 -0.1615 -0.3881 -0.2617 -0.3167 0.4051 -0.1147 -0.0143 -0.3521 -0.3453 -0.1892 -0.3150 0.0692 -0.2534 -0.0944 0.2604 0.0493 -0.3311 -0.2147 0.3088 -0.1256 -0.2356 0.4482 0.3174 -0.2895 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28 26 49 27 29 27 50 28 29 28 51 29 52 -0.032601162 -3928.131119364799 -66.63987 65.01770 -1.62217 48.42015 -47.45889 0.96125 28.75698 -27.86930 0.88768 2.08409 5.29733