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:1.6696,-3.9456,1.5362;2.6532,-2.4071,-.4304;2.2094,-4.4111,-1.0512;-3.6635,1.4174,-.8288;.567,-3.0573,-.8543;1.7654,3.119,-1.4118;-3.319,.4772,1.37;-3.2935,1.7358,.4963;-2.2806,-.4975,.8279;-4.7272,-.1174,1.3877;-2.9669,.9041,2.7991;-2.625,-1.6598,.1436;-.9207,-.2126,.9553;-3.0658,2.2319,-1.8181;-1.6582,-2.5073,-.3786;.0634,-1.0344,.4293;-.322,-2.1875,-.2352;-1.6255,1.8544,-2.0456;-.6034,2.6952,-1.6262;-1.3107,.628,-2.6291;.7229,2.3055,-1.7788;.0137,.2577,-2.7929;1.0396,1.0885,-2.3599;1.7498,-3.3916,-.3351;1.6716,3.8677,-.2646;2.1658,5.163,-.3083;1.1577,3.3438,.9154;2.1434,5.9401,.842;1.1293,4.1358,2.0537;1.6194,5.4351,2.0239;-3.9857,2.4821,.9097;-2.29,2.1774,.5373;-4.7708,-1.0107,2.0131;-5.4255,.6096,1.8054;-5.0955,-.3881,.3987;-3.7316,1.5767,3.1911;-2.0131,1.4294,2.8583;-2.914,.0396,3.462;-3.6615,-1.9348,.0081;-.6011,.6842,1.4691;-3.6432,2.0771,-2.7315;-3.1444,3.2943,-1.5596;-1.9483,-3.4078,-.9044;1.0984,-.7415,.5329;-.8493,3.6532,-1.1831;-2.1016,-.0341,-2.9596;.2583,-.6934,-3.2475;2.075,.794,-2.475;2.5677,5.5576,-1.2327;.7871,2.3278,.954;2.5309,6.9498,.807;.7251,3.7271,2.9706;1.5961,6.0471,2.9155; 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 3564.6957645288 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 4.658e-06 Time for diagonalization 0.402 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.365 sec Total time needed 0.776 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:1.6696,-3.9456,1.5363;2.6532,-2.4071,-.4304;2.2094,-4.4111,-1.0512;-3.6635,1.4174,-.8288;.567,-3.0573,-.8543;1.7654,3.119,-1.4118;-3.319,.4772,1.37;-3.2935,1.7358,.4963;-2.2806,-.4975,.8279;-4.7272,-.1174,1.3877;-2.9669,.9041,2.7991;-2.625,-1.6598,.1436;-.9207,-.2126,.9553;-3.0658,2.2319,-1.8181;-1.6582,-2.5073,-.3786;.0634,-1.0344,.4293;-.322,-2.1875,-.2352;-1.6255,1.8544,-2.0456;-.6034,2.6952,-1.6262;-1.3107,.628,-2.6291;.7229,2.3055,-1.7788;.0137,.2577,-2.7929;1.0396,1.0885,-2.3599;1.7498,-3.3915,-.3351;1.6716,3.8677,-.2646;2.1658,5.163,-.3083;1.1577,3.3438,.9154;2.1434,5.9401,.842;1.1293,4.1358,2.0537;1.6194,5.4351,2.0239;-3.9857,2.4821,.9097;-2.29,2.1774,.5373;-4.7708,-1.0107,2.0131;-5.4255,.6096,1.8054;-5.0955,-.3881,.3987;-3.7316,1.5767,3.1911;-2.0131,1.4294,2.8583;-2.914,.0396,3.462;-3.6615,-1.9348,.0081;-.6011,.6842,1.4691;-3.6432,2.0771,-2.7315;-3.1444,3.2943,-1.5596;-1.9483,-3.4078,-.9044;1.0984,-.7415,.5329;-.8493,3.6532,-1.1831;-2.1016,-.0341,-2.9596;.2583,-.6934,-3.2475;2.075,.794,-2.475;2.5677,5.5576,-1.2327;.7871,2.3278,.954;2.5309,6.9498,.807;.7251,3.7271,2.9706;1.5961,6.0471,2.9155; 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:1.6696,-3.9456,1.5362;2.6532,-2.4071,-.4304;2.2094,-4.4111,-1.0512;-3.6635,1.4174,-.8288;.567,-3.0573,-.8543;1.7654,3.119,-1.4118;-3.319,.4772,1.37;-3.2935,1.7358,.4963;-2.2806,-.4975,.8279;-4.7272,-.1174,1.3877;-2.9669,.9041,2.7991;-2.625,-1.6598,.1436;-.9207,-.2126,.9553;-3.0658,2.2319,-1.8181;-1.6582,-2.5073,-.3786;.0634,-1.0344,.4293;-.322,-2.1875,-.2352;-1.6255,1.8544,-2.0456;-.6034,2.6952,-1.6262;-1.3107,.628,-2.6291;.7229,2.3055,-1.7788;.0137,.2577,-2.7929;1.0396,1.0885,-2.3599;1.7498,-3.3916,-.3351;1.6716,3.8677,-.2646;2.1658,5.163,-.3083;1.1577,3.3438,.9154;2.1434,5.9401,.842;1.1293,4.1358,2.0537;1.6194,5.4351,2.0239;-3.9857,2.4821,.9097;-2.29,2.1774,.5373;-4.7708,-1.0107,2.0131;-5.4255,.6096,1.8054;-5.0955,-.3881,.3987;-3.7316,1.5767,3.1911;-2.0131,1.4294,2.8583;-2.914,.0396,3.462;-3.6615,-1.9348,.0081;-.6011,.6842,1.4691;-3.6432,2.0771,-2.7315;-3.1444,3.2943,-1.5596;-1.9483,-3.4078,-.9044;1.0984,-.7415,.5329;-.8493,3.6532,-1.1831;-2.1016,-.0341,-2.9596;.2583,-.6934,-3.2475;2.075,.794,-2.475;2.5677,5.5576,-1.2327;.7871,2.3278,.954;2.5309,6.9498,.807;.7251,3.7271,2.9706;1.5961,6.0471,2.9155; 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 3027 GEPOL Volume 3238.7471 GEPOL Surface-area 1707.2187 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -3928.09914264 3564.69576453 -7492.79490717 -12526.25293341 5033.45802624 -0.02914544 -7846.88129913 3918.78215649 2.00237752 122.000336364114 122.000336364114 244.000672728229 -198.382415455654 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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155.9989 156.2177 156.4933 156.9725 157.2142 157.5096 157.5660 158.1083 158.3161 158.5546 159.2499 159.8300 160.0070 160.1504 160.3738 160.6954 160.8919 161.9417 162.4442 162.6118 162.7068 163.5906 164.0615 164.2946 165.6231 166.0925 167.0081 167.3221 169.1627 169.6541 171.1203 171.6518 172.8720 173.1400 174.5060 174.6381 175.5025 176.6377 177.3261 178.0327 180.6133 183.3870 185.1172 185.6116 187.0490 187.3224 188.3006 188.3405 188.4252 188.5373 188.6232 189.3297 189.6415 189.9547 190.6461 191.1886 192.1813 192.3532 194.6011 195.7147 196.0260 196.8822 197.7353 200.0845 201.2622 202.0102 203.2722 203.4979 204.6666 206.1811 206.3737 206.8398 208.1239 209.5899 228.1284 229.9514 232.0794 232.6846 239.7127 241.8786 244.6502 245.2481 247.0615 247.8140 618.7853 621.6358 624.1967 625.6803 628.7149 631.2533 632.0150 633.9004 634.2059 634.8636 635.2581 635.4981 636.5517 636.7559 636.8622 637.9848 639.0951 641.0166 643.2566 648.6253 651.3980 657.4944 657.5611 658.2207 1211.0368 1211.2955 1214.9391 1556.9640 1559.1048 -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 -0.074989 -0.158219 -0.149993 -0.394902 -0.267072 -0.344361 0.394196 -0.084277 -0.035333 -0.358609 -0.342607 -0.188131 -0.263612 0.062587 -0.172964 -0.149153 0.181950 0.070466 -0.218666 -0.295074 0.303220 -0.087061 -0.272708 0.421458 0.255338 -0.217763 -0.162877 -0.146367 -0.194800 -0.161165 0.111659 0.097414 0.114075 0.104804 0.093808 0.105499 0.101914 0.109241 0.142989 0.163978 0.110632 0.101919 0.149785 0.155944 0.147249 0.141599 0.156499 0.145149 0.146948 0.168836 0.160938 0.159203 0.161404 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 35.0750 9.1582 9.1500 8.3949 8.2671 8.3444 5.6058 6.0843 6.0353 6.3586 6.3426 6.1881 6.2636 5.9374 6.1730 6.1492 5.8180 5.9295 6.2187 6.2951 5.6968 6.0871 6.2727 5.5785 5.7447 6.2178 6.1629 6.1464 6.1948 6.1612 0.8883 0.9026 0.8859 0.8952 0.9062 0.8945 0.8981 0.8908 0.8570 0.8360 0.8894 0.8981 0.8502 0.8441 0.8528 0.8584 0.8435 0.8549 0.8531 0.8312 0.8391 0.8408 0.8386 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 -0.0750 -0.1582 -0.1500 -0.3949 -0.2671 -0.3444 0.3942 -0.0843 -0.0353 -0.3586 -0.3426 -0.1881 -0.2636 0.0626 -0.1730 -0.1492 0.1820 0.0705 -0.2187 -0.2951 0.3032 -0.0871 -0.2727 0.4215 0.2553 -0.2178 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50 28 29 28 51 29 52 -0.033660825 -3928.132803465865 -52.13447 50.95926 -1.17521 76.44927 -75.00941 1.43986 -5.49097 6.45114 0.96017 2.09195 5.31731