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 Br Br Br Br O O O N 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 1 1 1 1 2 2 2 3 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:4.1729,-2.2751,1.3141;1.7648,-4.2059,-.2202;.8716,-1.713,-1.9112;3.8218,-2.7378,-2.0828;-1.3632,.9154,.4246;-1.3488,-1.0114,1.5526;-5.3283,4.9646,1.0451;-3.702,-1.0514,-1.0386;1.632,-.0381,2.1579;1.5782,-1.1827,1.1981;.721,.0319,.9418;2.702,-1.5121,.2613;2.7897,.9303,2.1464;1.0657,-.259,3.5377;-.7413,-.1097,1.031;2.3285,-2.4787,-.8764;-2.786,.9059,.4399;-3.2746,2.2215,-.1078;-3.2831,-.2037,-.3832;-4.0457,3.038,.7041;-2.9569,2.6118,-1.4042;-4.5191,4.2474,.2108;-3.4312,3.8234,-1.8793;-4.2179,4.6458,-1.0841;-5.3478,6.3378,.9966;-6.5868,6.9521,1.1027;-4.1829,7.0907,.9185;-6.6595,8.3376,1.1364;-4.2725,8.4751,.94;-5.5058,9.1044,1.0495;1.042,-2.0456,1.5805;1.0585,.7262,.1806;3.1025,-.6064,-.202;3.5982,.5704,2.783;3.1944,1.1076,1.1503;2.4655,1.895,2.5391;1.8531,-.6279,4.1967;.6967,.6783,3.9562;.2557,-.9849,3.5596;-3.1649,.7598,1.4555;-4.2888,2.7359,1.7156;-2.3556,1.9772,-2.0432;-3.1984,4.1332,-2.8891;-4.5927,5.5795,-1.4827;-7.4845,6.3504,1.1668;-3.2147,6.6114,.8477;-7.6258,8.8164,1.2248;-3.3666,9.0636,.879;-5.5661,10.1842,1.0705; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5384.3192968153 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 7.168e-06 Time for diagonalization 0.475 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.329 sec Total time needed 0.817 sec 35 35 35 35 8 8 8 7 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 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:4.1729,-2.2751,1.3141;1.7648,-4.2059,-.2202;.8716,-1.713,-1.9112;3.8218,-2.7378,-2.0828;-1.3632,.9154,.4246;-1.3488,-1.0114,1.5526;-5.3283,4.9646,1.0451;-3.702,-1.0514,-1.0386;1.632,-.0381,2.1579;1.5782,-1.1827,1.1981;.721,.0319,.9418;2.702,-1.5121,.2613;2.7897,.9303,2.1464;1.0657,-.259,3.5377;-.7413,-.1097,1.031;2.3285,-2.4787,-.8764;-2.786,.9059,.4399;-3.2746,2.2215,-.1078;-3.2831,-.2037,-.3832;-4.0457,3.038,.7041;-2.9569,2.6118,-1.4042;-4.5191,4.2474,.2108;-3.4312,3.8234,-1.8793;-4.2179,4.6458,-1.0841;-5.3478,6.3378,.9966;-6.5868,6.9521,1.1027;-4.1829,7.0907,.9185;-6.6595,8.3376,1.1364;-4.2725,8.4751,.94;-5.5058,9.1044,1.0495;1.042,-2.0456,1.5805;1.0585,.7262,.1806;3.1025,-.6064,-.202;3.5982,.5704,2.783;3.1944,1.1076,1.1503;2.4655,1.895,2.5391;1.8531,-.6279,4.1967;.6967,.6783,3.9562;.2557,-.9849,3.5596;-3.1649,.7598,1.4555;-4.2888,2.7359,1.7156;-2.3556,1.9772,-2.0432;-3.1984,4.1332,-2.8891;-4.5927,5.5795,-1.4827;-7.4845,6.3504,1.1668;-3.2147,6.6114,.8477;-7.6258,8.8164,1.2248;-3.3666,9.0636,.879;-5.5661,10.1842,1.0705; 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" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:4.1729,-2.2751,1.3141;1.7648,-4.2059,-.2202;.8716,-1.713,-1.9112;3.8218,-2.7378,-2.0828;-1.3632,.9154,.4246;-1.3488,-1.0114,1.5526;-5.3283,4.9646,1.0451;-3.702,-1.0514,-1.0386;1.632,-.0381,2.1579;1.5782,-1.1827,1.1981;.721,.0319,.9418;2.702,-1.5121,.2613;2.7897,.9303,2.1464;1.0657,-.259,3.5377;-.7413,-.1097,1.031;2.3285,-2.4787,-.8764;-2.786,.9059,.4399;-3.2746,2.2215,-.1078;-3.2831,-.2037,-.3832;-4.0457,3.038,.7041;-2.9569,2.6118,-1.4042;-4.5191,4.2474,.2108;-3.4312,3.8234,-1.8793;-4.2179,4.6458,-1.0841;-5.3478,6.3378,.9966;-6.5868,6.9521,1.1027;-4.1829,7.0907,.9185;-6.6595,8.3376,1.1364;-4.2725,8.4751,.94;-5.5058,9.1044,1.0495;1.042,-2.0456,1.5805;1.0585,.7262,.1806;3.1025,-.6064,-.202;3.5982,.5704,2.783;3.1944,1.1076,1.1503;2.4655,1.895,2.5391;1.8531,-.6279,4.1967;.6967,.6783,3.9562;.2557,-.9849,3.5596;-3.1649,.7598,1.4555;-4.2888,2.7359,1.7156;-2.3556,1.9772,-2.0432;-3.1984,4.1332,-2.8891;-4.5927,5.5795,-1.4827;-7.4845,6.3504,1.1668;-3.2147,6.6114,.8477;-7.6258,8.8164,1.2248;-3.3666,9.0636,.879;-5.5661,10.1842,1.0705; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.5200 1.8900 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 2647 GEPOL Volume 4352.9808 GEPOL Surface-area 1972.0983 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.13122220 5384.31929682 -16811.45051902 -26599.87723903 9788.42672001 -0.03939766 -22834.77651411 11407.64529191 2.00170815 161.000084902518 161.000084902518 322.000169805036 -389.797490367847 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 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1172 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 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 2.0000 2.0000 2.0000 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149.0627 149.2920 149.6795 149.9113 150.2134 150.3405 150.6146 150.8799 151.0221 151.9827 152.0452 152.1965 152.5291 152.6987 153.6646 153.9246 154.6176 154.6880 154.8960 155.3447 155.8716 156.0906 156.2750 156.6427 157.1024 157.2881 157.4874 157.9792 158.2713 158.9820 159.3542 159.4900 159.5755 159.8074 159.9897 160.5538 161.1320 161.2780 161.6923 162.1156 162.9093 164.2229 164.5837 166.2279 167.2127 167.8603 169.3080 170.2500 170.9600 171.9194 172.4183 172.6313 173.9446 175.4496 177.5593 177.7015 178.4867 180.7022 182.3497 184.9455 186.2781 186.8605 187.3172 188.9564 189.4448 191.9599 192.1677 193.4011 195.2839 195.9544 198.8044 202.0178 205.2200 206.4982 206.9302 209.7833 211.5151 212.1117 212.8900 605.1639 617.8429 619.7655 625.4803 627.1957 630.9694 631.2226 631.7538 632.3266 633.6945 634.3268 635.1269 636.6067 636.6873 637.4507 639.8832 642.5679 643.6342 647.9942 650.9697 657.2540 657.9762 877.5297 1200.0866 1212.3535 1214.6668 -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 Br Br Br Br O O O N 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 -0.082435 -0.014209 -0.013581 -0.002599 -0.272630 -0.454108 -0.334959 -0.099839 0.096512 -0.091935 -0.143036 -0.152643 -0.263739 -0.260981 0.401731 0.039222 0.447701 -0.000306 -0.235914 -0.214396 -0.221937 0.263801 -0.152082 -0.173168 0.289082 -0.252236 -0.197167 -0.123989 -0.145123 -0.187028 0.117245 0.122091 0.168882 0.098728 0.094203 0.109976 0.100522 0.105322 0.093886 0.130467 0.139790 0.151976 0.163626 0.159806 0.148688 0.160804 0.161366 0.162773 0.161840 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 Br Br Br Br O O O N 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 35.0824 35.0142 35.0136 35.0026 8.2726 8.4541 8.3350 7.0998 5.9035 6.0919 6.1430 6.1526 6.2637 6.2610 5.5983 5.9608 5.5523 6.0003 6.2359 6.2144 6.2219 5.7362 6.1521 6.1732 5.7109 6.2522 6.1972 6.1240 6.1451 6.1870 0.8828 0.8779 0.8311 0.9013 0.9058 0.8900 0.8995 0.8947 0.9061 0.8695 0.8602 0.8480 0.8364 0.8402 0.8513 0.8392 0.8386 0.8372 0.8382 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 7.0000 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 -0.0824 -0.0142 -0.0136 -0.0026 -0.2726 -0.4541 -0.3350 -0.0998 0.0965 -0.0919 -0.1430 -0.1526 -0.2637 -0.2610 0.4017 0.0392 0.4477 -0.0003 -0.2359 -0.2144 -0.2219 0.2638 -0.1521 -0.1732 0.2891 -0.2522 -0.1972 -0.1240 -0.1451 -0.1870 0.1172 0.1221 0.1689 0.0987 0.0942 0.1100 0.1005 0.1053 0.0939 0.1305 0.1398 0.1520 0.1636 0.1598 0.1487 0.1608 0.1614 0.1628 0.1618 1.1823 1.2209 1.2287 1.2293 2.1645 2.0470 2.0671 3.1083 3.8621 3.7340 3.8997 4.0602 3.9020 3.9005 4.1437 4.3503 3.6819 3.7352 4.0238 4.0377 3.9845 3.7726 3.9290 3.9128 3.6677 4.0097 3.9152 3.8796 3.8825 3.8983 1.0466 1.0217 0.9934 1.0055 1.0036 1.0026 1.0020 0.9999 1.0165 1.0212 1.0164 1.0076 0.9902 0.9944 1.0073 0.9952 0.9881 0.9890 0.9893 1.1823 1.2209 1.2287 1.2293 2.1645 2.0470 2.0671 3.1083 3.8621 3.7340 3.8997 4.0602 3.9020 3.9005 4.1437 4.3503 3.6819 3.7352 4.0238 4.0377 3.9845 3.7726 3.9290 3.9128 3.6677 4.0097 3.9152 3.8796 3.8825 3.8983 1.0466 1.0217 0.9934 1.0055 1.0036 1.0026 1.0020 0.9999 1.0165 1.0212 1.0164 1.0076 0.9902 0.9944 1.0073 0.9952 0.9881 0.9890 0.9893 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0486 1.0929 1.0858 1.1196 1.1561 0.8822 1.8822 0.9579 0.9143 3.0507 0.9517 0.8663 0.9470 0.9511 0.9338 0.8924 0.9668 1.0179 1.0158 0.9795 0.9963 0.9941 0.9870 0.9868 0.9866 0.9918 0.9835 0.9114 0.8859 0.9740 1.4143 1.3429 1.4113 0.9658 1.4658 0.9817 1.3627 1.4061 0.9756 0.9657 1.3838 1.3525 1.4298 0.9845 1.4175 0.9711 1.4044 0.9778 1.4090 0.9766 0.9814 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.028106553 -11427.159328755828 -123.20904 124.18819 0.97915 155.07182 -151.31352 3.75830 46.75063 -45.98571 0.76492 3.95837 10.06137