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:3.4774,-1.661,-1.5102;3.1868,1.0299,.6387;1.4637,-.7325,2.5751;4.3486,-1.657,1.8077;-2.555,-1.1937,.7966;-1.518,.5984,-.0514;-5.5253,2.8235,-2.2141;-5.2508,-1.8696,2.5593;-.0132,-1.8505,-1.4946;.8798,-1.0483,-.5981;-.4385,-1.543,-.0683;2.1672,-1.5892,-.0493;.2672,-3.3048,-1.7854;-.6552,-1.1316,-2.655;-1.5164,-.5776,.2105;2.7566,-.7892,1.125;-3.7262,-.4119,1.017;-4.4391,-.087,-.274;-4.5709,-1.2402,1.8781;-4.6556,1.2397,-.612;-4.8401,-1.1127,-1.1226;-5.2596,1.5396,-1.8262;-5.4608,-.797,-2.3202;-5.6646,.5265,-2.6826;-4.6392,3.8371,-1.9436;-3.2611,3.6616,-1.9869;-5.1877,5.0852,-1.6835;-2.4354,4.7523,-1.7523;-4.3488,6.1681,-1.4647;-2.9703,6.0068,-1.4911;.9073,.0085,-.8444;-.4259,-2.4059,.5883;2.0445,-2.6201,.2938;.9547,-3.4074,-2.6254;.683,-3.8439,-.9344;-.6622,-3.807,-2.0585;-1.625,-1.5728,-2.8915;-.8008,-.0681,-2.4758;-.0231,-1.2291,-3.5388;-3.4919,.5043,1.5688;-4.3453,2.0258,.0653;-4.6738,-2.1487,-.8544;-5.7812,-1.5866,-2.9862;-6.1383,.7726,-3.6243;-2.8254,2.6932,-2.1994;-6.2631,5.2069,-1.6588;-1.3623,4.6155,-1.7816;-4.7794,7.1406,-1.2651;-2.3182,6.851,-1.3124; 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 5566.1708734553 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 6.745e-06 Time for diagonalization 0.482 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 0.826 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:3.4774,-1.661,-1.5102;3.1868,1.0299,.6387;1.4637,-.7325,2.5751;4.3486,-1.657,1.8077;-2.555,-1.1937,.7966;-1.518,.5984,-.0514;-5.5253,2.8235,-2.2141;-5.2508,-1.8696,2.5593;-.0132,-1.8505,-1.4946;.8798,-1.0483,-.5981;-.4385,-1.543,-.0683;2.1672,-1.5892,-.0493;.2672,-3.3048,-1.7854;-.6552,-1.1316,-2.655;-1.5164,-.5776,.2105;2.7566,-.7892,1.125;-3.7262,-.4119,1.017;-4.4391,-.087,-.274;-4.5709,-1.2402,1.8781;-4.6556,1.2397,-.612;-4.8401,-1.1127,-1.1226;-5.2596,1.5396,-1.8262;-5.4608,-.797,-2.3202;-5.6646,.5265,-2.6826;-4.6392,3.8371,-1.9436;-3.2611,3.6615,-1.9869;-5.1877,5.0852,-1.6835;-2.4354,4.7523,-1.7523;-4.3488,6.1681,-1.4647;-2.9703,6.0068,-1.4911;.9073,.0085,-.8444;-.4259,-2.4059,.5883;2.0445,-2.6201,.2938;.9547,-3.4074,-2.6254;.683,-3.8439,-.9344;-.6622,-3.807,-2.0585;-1.625,-1.5728,-2.8915;-.8008,-.0681,-2.4758;-.0231,-1.2291,-3.5388;-3.4919,.5043,1.5688;-4.3453,2.0258,.0653;-4.6738,-2.1487,-.8544;-5.7812,-1.5866,-2.9862;-6.1383,.7726,-3.6243;-2.8254,2.6932,-2.1994;-6.2631,5.2069,-1.6588;-1.3623,4.6155,-1.7816;-4.7794,7.1406,-1.2651;-2.3182,6.851,-1.3124; 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:3.4774,-1.661,-1.5102;3.1868,1.0299,.6387;1.4637,-.7325,2.5751;4.3486,-1.657,1.8077;-2.555,-1.1937,.7966;-1.518,.5984,-.0514;-5.5253,2.8235,-2.2141;-5.2508,-1.8696,2.5593;-.0132,-1.8505,-1.4946;.8798,-1.0483,-.5981;-.4385,-1.543,-.0683;2.1672,-1.5892,-.0493;.2672,-3.3048,-1.7854;-.6552,-1.1316,-2.655;-1.5164,-.5776,.2105;2.7566,-.7892,1.125;-3.7262,-.4119,1.017;-4.4391,-.087,-.274;-4.5709,-1.2402,1.8781;-4.6556,1.2397,-.612;-4.8401,-1.1127,-1.1226;-5.2596,1.5396,-1.8262;-5.4608,-.797,-2.3202;-5.6646,.5265,-2.6826;-4.6392,3.8371,-1.9436;-3.2611,3.6616,-1.9869;-5.1877,5.0852,-1.6835;-2.4354,4.7523,-1.7523;-4.3488,6.1681,-1.4647;-2.9703,6.0068,-1.4911;.9073,.0085,-.8444;-.4259,-2.4059,.5883;2.0445,-2.6201,.2938;.9547,-3.4074,-2.6254;.683,-3.8439,-.9344;-.6622,-3.807,-2.0585;-1.625,-1.5728,-2.8915;-.8008,-.0681,-2.4758;-.0231,-1.2291,-3.5388;-3.4919,.5043,1.5688;-4.3453,2.0258,.0653;-4.6738,-2.1487,-.8544;-5.7812,-1.5866,-2.9862;-6.1383,.7726,-3.6243;-2.8254,2.6932,-2.1994;-6.2631,5.2069,-1.6588;-1.3623,4.6155,-1.7816;-4.7794,7.1406,-1.2651;-2.3182,6.851,-1.3124; 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 2635 GEPOL Volume 4346.4404 GEPOL Surface-area 1994.0515 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12938009 5566.17087346 -16993.30025355 -26962.77486790 9969.47461435 -0.03607346 -22834.77638331 11407.64700322 2.00170783 160.999995878450 160.999995878450 321.999991756901 -389.797655685860 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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149.2091 149.5436 149.7712 150.1212 150.1275 150.4536 150.7650 150.9582 151.2446 151.7754 152.2091 152.4002 152.5559 152.7997 153.3626 154.0955 154.5550 154.8364 154.9605 155.7670 155.8744 155.9965 156.3183 156.5734 156.9704 157.1395 157.3522 157.7492 158.0884 159.0128 159.0669 159.7275 159.9594 160.1683 160.3117 160.5967 160.8736 161.8384 162.2928 162.5763 162.5991 163.4295 164.3246 165.2268 166.8773 167.9618 169.4190 170.3807 171.3082 172.2805 172.7323 172.8571 174.3582 175.3453 177.7466 177.8476 178.7958 180.5405 182.4342 185.3308 186.4279 186.8134 187.4815 189.0839 189.3846 192.1070 192.2099 193.3274 194.9997 196.7427 199.0313 202.1811 204.9360 206.4624 206.9745 209.8146 211.3354 211.7207 212.8469 605.1390 617.9763 621.0016 625.7386 627.4273 630.4934 631.4388 631.9057 632.4405 634.0849 634.2357 635.1469 636.6975 636.7479 637.7317 639.8672 642.7779 643.5112 648.3688 651.0767 657.2633 658.0166 876.2611 1200.8301 1213.2161 1214.7774 -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 -0.083501 -0.013768 -0.012558 -0.003029 -0.266369 -0.450812 -0.336474 -0.100080 0.100023 -0.089953 -0.151046 -0.156206 -0.266836 -0.254936 0.397579 0.036594 0.417740 0.031045 -0.219107 -0.211185 -0.249297 0.295363 -0.118874 -0.230946 0.300956 -0.198298 -0.258890 -0.151671 -0.121996 -0.189849 0.117373 0.123564 0.169596 0.098630 0.094633 0.109599 0.102321 0.089438 0.102734 0.142159 0.150669 0.148330 0.163159 0.151302 0.161426 0.148005 0.160907 0.161449 0.161086 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 35.0835 35.0138 35.0126 35.0030 8.2664 8.4508 8.3365 7.1001 5.9000 6.0900 6.1510 6.1562 6.2668 6.2549 5.6024 5.9634 5.5823 5.9690 6.2191 6.2112 6.2493 5.7046 6.1189 6.2309 5.6990 6.1983 6.2589 6.1517 6.1220 6.1898 0.8826 0.8764 0.8304 0.9014 0.9054 0.8904 0.8977 0.9106 0.8973 0.8578 0.8493 0.8517 0.8368 0.8487 0.8386 0.8520 0.8391 0.8386 0.8389 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 -0.0835 -0.0138 -0.0126 -0.0030 -0.2664 -0.4508 -0.3365 -0.1001 0.1000 -0.0900 -0.1510 -0.1562 -0.2668 -0.2549 0.3976 0.0366 0.4177 0.0310 -0.2191 -0.2112 -0.2493 0.2954 -0.1189 -0.2309 0.3010 -0.1983 -0.2589 -0.1517 -0.1220 -0.1898 0.1174 0.1236 0.1696 0.0986 0.0946 0.1096 0.1023 0.0894 0.1027 0.1422 0.1507 0.1483 0.1632 0.1513 0.1614 0.1480 0.1609 0.1614 0.1611 1.1811 1.2213 1.2245 1.2291 2.1387 2.0569 2.0754 3.1100 3.8771 3.7434 3.8578 4.0583 3.8957 3.9010 4.1711 4.3508 3.7179 3.5517 4.0805 3.9436 3.9689 3.7070 3.8943 4.0181 3.6747 3.8980 4.0049 3.8949 3.8766 3.9036 1.0427 1.0223 0.9932 1.0055 1.0037 1.0023 1.0010 1.0143 1.0041 1.0154 1.0057 1.0108 0.9878 1.0041 0.9936 1.0079 0.9902 0.9877 0.9893 1.1811 1.2213 1.2245 1.2291 2.1387 2.0569 2.0754 3.1100 3.8771 3.7434 3.8578 4.0583 3.8957 3.9010 4.1711 4.3508 3.7179 3.5517 4.0805 3.9436 3.9689 3.7070 3.8943 4.0181 3.6747 3.8980 4.0049 3.8949 3.8766 3.9036 1.0427 1.0223 0.9932 1.0055 1.0037 1.0023 1.0010 1.0143 1.0041 1.0154 1.0057 1.0108 0.9878 1.0041 0.9936 1.0079 0.9902 0.9877 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 1.0498 1.0938 1.0890 1.1199 1.1672 0.8645 1.9119 0.9501 0.9309 3.0566 0.9599 0.8582 0.9454 0.9448 0.9444 0.8899 0.9627 0.9982 1.0168 0.9786 0.9956 0.9937 0.9874 0.9863 0.9945 0.9847 0.9879 0.8849 0.9343 0.9831 1.3452 1.3347 1.3700 0.9681 1.4405 0.9920 1.3906 1.4219 0.9818 0.9824 1.3500 1.3762 1.4169 0.9631 1.4328 0.9870 1.4154 0.9782 1.4014 0.9788 0.9837 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 -0.030373636 -11427.159753728743 -153.49216 153.88938 0.39722 34.27853 -34.66344 -0.38491 -59.23720 57.87364 -1.36356 1.47147 3.74018