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:3.6398,-.6743,1.9508;1.955,-3.5789,1.0498;1.2533,-2.2775,-1.7052;4.2461,-2.5575,-.8513;-1.944,.4442,-1.1116;-1.8824,-.824,.7276;-4.6825,4.3735,.9381;-3.9993,.9041,-3.652;.6583,1.0299,1.2354;1.0312,-.3849,.9243;.0823,.3425,.0074;2.3932,-.7827,.4384;1.6046,2.1694,.9455;-.1963,1.2725,2.4539;-1.3226,-.0934,-.0501;2.4647,-2.1863,-.1878;-3.3358,.1701,-1.2339;-4.1624,.9377,-.2303;-3.6871,.5813,-2.5934;-4.0136,2.3173,-.1439;-5.0512,.2632,.5918;-4.7885,3.0226,.7646;-5.8086,.9826,1.5058;-5.6863,2.3587,1.5931;-4.367,5.1993,-.114;-4.9212,5.0374,-1.3779;-3.5155,6.2602,.1577;-4.6011,5.9463,-2.3763;-3.2158,7.1689,-.8473;-3.7508,7.0136,-2.1186;.5605,-1.1102,1.58;.479,.7169,-.9294;2.7651,-.0768,-.3093;2.2853,2.329,1.7822;2.2004,2.0183,.0458;1.0358,3.0894,.8031;.4462,1.4658,3.314;-.8298,2.1493,2.3107;-.8351,.4297,2.7085;-3.5366,-.9029,-1.1527;-3.3052,2.8313,-.7831;-5.152,-.8117,.5197;-6.5037,.4674,2.1548;-6.2806,2.9206,2.3021;-5.5965,4.2183,-1.5897;-3.0972,6.3768,1.1494;-5.0292,5.8193,-3.3619;-2.5546,7.9981,-.6324;-3.51,7.7198,-2.9018; 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 5517.5307944418 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 7.039e-06 Time for diagonalization 0.498 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.325 sec Total time needed 0.833 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:3.6398,-.6743,1.9508;1.955,-3.5789,1.0498;1.2533,-2.2775,-1.7052;4.2461,-2.5575,-.8513;-1.944,.4442,-1.1116;-1.8824,-.824,.7276;-4.6825,4.3735,.9381;-3.9993,.9041,-3.652;.6583,1.0299,1.2354;1.0312,-.3849,.9243;.0823,.3425,.0074;2.3932,-.7827,.4384;1.6046,2.1694,.9455;-.1963,1.2725,2.4539;-1.3226,-.0934,-.0501;2.4647,-2.1863,-.1878;-3.3358,.1701,-1.2339;-4.1624,.9377,-.2303;-3.6871,.5813,-2.5934;-4.0136,2.3173,-.1439;-5.0512,.2632,.5918;-4.7885,3.0226,.7646;-5.8086,.9826,1.5058;-5.6863,2.3587,1.5931;-4.367,5.1993,-.114;-4.9212,5.0374,-1.3779;-3.5155,6.2602,.1577;-4.6011,5.9463,-2.3763;-3.2158,7.1689,-.8473;-3.7508,7.0136,-2.1186;.5605,-1.1102,1.58;.479,.7169,-.9294;2.7651,-.0768,-.3093;2.2853,2.329,1.7822;2.2004,2.0183,.0458;1.0358,3.0894,.8031;.4462,1.4658,3.314;-.8298,2.1493,2.3107;-.8351,.4297,2.7085;-3.5366,-.9029,-1.1527;-3.3052,2.8313,-.7831;-5.152,-.8117,.5197;-6.5037,.4674,2.1548;-6.2806,2.9206,2.3021;-5.5965,4.2183,-1.5897;-3.0972,6.3768,1.1494;-5.0292,5.8193,-3.3619;-2.5546,7.9981,-.6324;-3.51,7.7198,-2.9018; 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:3.6398,-.6743,1.9508;1.955,-3.5789,1.0498;1.2533,-2.2775,-1.7052;4.2461,-2.5575,-.8513;-1.944,.4442,-1.1116;-1.8824,-.824,.7276;-4.6825,4.3735,.9381;-3.9993,.9041,-3.652;.6583,1.0299,1.2354;1.0312,-.3849,.9243;.0823,.3425,.0074;2.3932,-.7827,.4384;1.6046,2.1694,.9455;-.1963,1.2725,2.4539;-1.3226,-.0934,-.0501;2.4647,-2.1863,-.1878;-3.3358,.1701,-1.2339;-4.1624,.9377,-.2303;-3.6871,.5813,-2.5934;-4.0136,2.3173,-.1439;-5.0512,.2632,.5918;-4.7885,3.0226,.7646;-5.8086,.9826,1.5058;-5.6863,2.3587,1.5931;-4.367,5.1993,-.114;-4.9212,5.0374,-1.3779;-3.5155,6.2602,.1577;-4.6011,5.9463,-2.3763;-3.2158,7.1689,-.8473;-3.7508,7.0136,-2.1186;.5605,-1.1102,1.58;.479,.7169,-.9294;2.7651,-.0768,-.3093;2.2853,2.329,1.7822;2.2004,2.0183,.0458;1.0358,3.0894,.8031;.4462,1.4658,3.314;-.8298,2.1493,2.3107;-.8351,.4297,2.7085;-3.5366,-.9029,-1.1527;-3.3052,2.8313,-.7831;-5.152,-.8117,.5197;-6.5037,.4674,2.1548;-6.2806,2.9206,2.3021;-5.5965,4.2183,-1.5897;-3.0972,6.3768,1.1494;-5.0292,5.8193,-3.3619;-2.5546,7.9981,-.6324;-3.51,7.7198,-2.9018; 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 2630 GEPOL Volume 4359.5787 GEPOL Surface-area 1992.5528 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12995833 5517.53079444 -16944.66075277 -26865.82456896 9921.16381619 -0.03575943 -22834.79058789 11407.66062955 2.00170669 161.000129442420 161.000129442420 322.000258884840 -389.800498261453 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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149.0260 149.4704 149.9227 150.0878 150.2335 150.3347 150.8110 150.8804 151.2294 151.8998 152.0925 152.4052 152.4387 152.9925 153.5191 154.1334 154.4261 154.8795 155.1971 155.6164 155.8862 155.9646 156.1588 156.5507 156.9323 157.2372 157.3246 157.8483 158.0912 158.9340 159.1144 159.6400 159.6785 160.1479 160.4465 160.7525 160.9460 161.8610 162.2117 162.5159 162.6714 163.1595 164.3067 165.4970 166.8506 167.9374 169.2430 169.9846 171.6547 172.1235 172.5218 173.0326 174.3611 175.5952 177.7281 178.0751 178.8043 180.6751 182.4962 185.2992 186.5079 186.8189 187.4093 189.0202 189.3896 192.0596 192.2917 193.4420 195.0386 196.3711 199.0586 202.2166 205.0401 206.6246 206.8552 209.8336 211.3275 211.7988 212.8427 605.1140 618.0623 621.1217 625.6543 627.3133 630.6172 631.6313 631.9355 632.4396 634.1029 634.4414 635.1336 636.6529 636.8999 637.5041 639.9414 642.8021 643.4665 648.1837 651.0177 657.2129 657.9948 876.5265 1200.5929 1213.2873 1214.8926 -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 -0.081891 -0.013189 -0.012333 -0.001931 -0.279992 -0.451647 -0.335868 -0.100552 0.097327 -0.094615 -0.145843 -0.149617 -0.263087 -0.263217 0.397651 0.033182 0.441863 0.022813 -0.225100 -0.237964 -0.207755 0.279162 -0.110889 -0.243293 0.308499 -0.209908 -0.264116 -0.139766 -0.117604 -0.192438 0.117922 0.122387 0.169186 0.099170 0.093544 0.108961 0.101607 0.104220 0.094429 0.145717 0.149275 0.149584 0.162677 0.151000 0.157783 0.148983 0.162969 0.161283 0.161423 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 35.0819 35.0132 35.0123 35.0019 8.2800 8.4516 8.3359 7.1006 5.9027 6.0946 6.1458 6.1496 6.2631 6.2632 5.6023 5.9668 5.5581 5.9772 6.2251 6.2380 6.2078 5.7208 6.1109 6.2433 5.6915 6.2099 6.2641 6.1398 6.1176 6.1924 0.8821 0.8776 0.8308 0.9008 0.9065 0.8910 0.8984 0.8958 0.9056 0.8543 0.8507 0.8504 0.8373 0.8490 0.8422 0.8510 0.8370 0.8387 0.8386 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 -0.0819 -0.0132 -0.0123 -0.0019 -0.2800 -0.4516 -0.3359 -0.1006 0.0973 -0.0946 -0.1458 -0.1496 -0.2631 -0.2632 0.3977 0.0332 0.4419 0.0228 -0.2251 -0.2380 -0.2078 0.2792 -0.1109 -0.2433 0.3085 -0.2099 -0.2641 -0.1398 -0.1176 -0.1924 0.1179 0.1224 0.1692 0.0992 0.0935 0.1090 0.1016 0.1042 0.0944 0.1457 0.1493 0.1496 0.1627 0.1510 0.1578 0.1490 0.1630 0.1613 0.1614 1.1821 1.2224 1.2257 1.2302 2.1307 2.0593 2.0741 3.1079 3.8775 3.7428 3.8713 4.0524 3.8991 3.9004 4.1568 4.3541 3.6953 3.5822 4.0862 3.9491 3.9656 3.7311 3.8941 4.0078 3.6595 3.9143 4.0135 3.8781 3.8725 3.9055 1.0455 1.0223 0.9930 1.0052 1.0041 1.0028 1.0029 0.9997 1.0169 1.0150 1.0151 1.0038 0.9879 1.0045 0.9973 1.0077 0.9888 0.9880 0.9894 1.1821 1.2224 1.2257 1.2302 2.1307 2.0593 2.0741 3.1079 3.8775 3.7428 3.8713 4.0524 3.8991 3.9004 4.1568 4.3541 3.6953 3.5822 4.0862 3.9491 3.9656 3.7311 3.8941 4.0078 3.6595 3.9143 4.0135 3.8781 3.8725 3.9055 1.0455 1.0223 0.9930 1.0052 1.0041 1.0028 1.0029 0.9997 1.0169 1.0150 1.0151 1.0038 0.9879 1.0045 0.9973 1.0077 0.9888 0.9880 0.9894 -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 1.0488 1.0949 1.0884 1.1220 1.1596 0.8386 1.9088 0.9647 0.9236 3.0519 0.9593 0.8619 0.9491 0.9459 0.9368 0.8903 0.9653 1.0015 1.0177 0.9782 0.9960 0.9932 0.9870 0.9869 0.9870 0.9934 0.9849 0.8826 0.9376 0.9798 1.3289 1.3676 1.3938 0.9642 1.4231 0.9839 1.3722 1.4418 0.9805 0.9822 1.3446 1.3809 1.4171 0.9723 1.4295 0.9845 1.4104 0.9763 1.4031 0.9783 0.9821 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 -0.029681703 -11427.159640035798 -137.16933 137.35057 0.18124 128.64303 -127.52037 1.12266 2.22054 -1.44326 0.77729 1.37746 3.50122