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:3.1691,.7532,-.7122;.8319,1.283,1.7798;.8476,-1.7921,2.3998;3.5053,-.1471,2.5789;-1.8094,-1.7815,-.5874;-1.3415,-3.9448,-.8457;-3.9492,2.6834,-1.544;-4.0249,-3.0165,-2.8481;.9808,-1.5982,-2.0689;.9194,-.9675,-.7108;.4445,-2.3872,-.8859;2.1427,-.7018,.1167;2.2801,-2.1038,-2.6469;.0424,-1.0543,-3.1185;-.9664,-2.8001,-.7708;1.856,-.3454,1.5842;-3.2032,-2.0599,-.5538;-3.9013,-.7539,-.2783;-3.6412,-2.6124,-1.8416;-3.6253,.336,-1.0949;-4.7704,-.6385,.7942;-4.1936,1.5642,-.7987;-5.3668,.5899,1.0511;-5.0732,1.695,.2707;-2.7507,2.8007,-2.2112;-2.7905,3.1996,-3.5373;-1.5388,2.5755,-1.5695;-1.6001,3.3741,-4.231;-.3587,2.7377,-2.2786;-.3827,3.1356,-3.6096;.1448,-.2128,-.6199;1.1155,-3.1721,-.5531;2.8068,-1.5704,.1185;2.8027,-1.3094,-3.1799;2.9555,-2.5124,-1.8957;2.0746,-2.9013,-3.3624;-.874,-.6351,-2.7063;.5407,-.2586,-3.6747;-.2306,-1.8345,-3.8308;-3.4408,-2.791,.2244;-2.9633,.2238,-1.9454;-4.9753,-1.4926,1.4263;-6.0494,.6929,1.8837;-5.5191,2.6571,.4884;-3.7428,3.3738,-4.0218;-1.5153,2.2752,-.5295;-1.6304,3.6874,-5.2661;.5868,2.5576,-1.7835;.5423,3.2624,-4.1558; 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 5907.2385208228 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 6.528e-06 Time for diagonalization 0.524 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.420 sec Total time needed 0.956 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:3.1691,.7532,-.7122;.8319,1.283,1.7798;.8476,-1.7921,2.3998;3.5053,-.1471,2.5789;-1.8094,-1.7815,-.5874;-1.3415,-3.9448,-.8457;-3.9492,2.6834,-1.544;-4.0249,-3.0165,-2.8481;.9808,-1.5982,-2.0689;.9194,-.9675,-.7108;.4445,-2.3872,-.8859;2.1427,-.7018,.1167;2.2801,-2.1038,-2.6469;.0424,-1.0543,-3.1185;-.9664,-2.8001,-.7708;1.856,-.3454,1.5842;-3.2032,-2.0599,-.5538;-3.9013,-.7539,-.2783;-3.6412,-2.6124,-1.8416;-3.6253,.336,-1.0949;-4.7704,-.6385,.7942;-4.1936,1.5642,-.7987;-5.3668,.5899,1.0511;-5.0732,1.695,.2707;-2.7507,2.8007,-2.2112;-2.7905,3.1996,-3.5373;-1.5388,2.5755,-1.5695;-1.6001,3.3741,-4.231;-.3587,2.7377,-2.2786;-.3827,3.1356,-3.6096;.1448,-.2128,-.6199;1.1155,-3.1721,-.5531;2.8068,-1.5704,.1185;2.8027,-1.3094,-3.1799;2.9555,-2.5124,-1.8957;2.0746,-2.9013,-3.3624;-.874,-.6351,-2.7063;.5407,-.2586,-3.6747;-.2306,-1.8345,-3.8308;-3.4408,-2.791,.2244;-2.9633,.2238,-1.9454;-4.9753,-1.4926,1.4263;-6.0494,.6929,1.8837;-5.5191,2.6571,.4884;-3.7428,3.3738,-4.0218;-1.5153,2.2752,-.5295;-1.6304,3.6874,-5.2661;.5868,2.5576,-1.7835;.5423,3.2624,-4.1558; 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:3.1691,.7532,-.7122;.8319,1.283,1.7798;.8476,-1.7921,2.3998;3.5053,-.1471,2.5789;-1.8094,-1.7815,-.5874;-1.3415,-3.9448,-.8457;-3.9492,2.6834,-1.544;-4.0249,-3.0165,-2.8481;.9808,-1.5982,-2.0689;.9194,-.9675,-.7108;.4445,-2.3872,-.8859;2.1427,-.7018,.1167;2.2801,-2.1038,-2.6469;.0424,-1.0543,-3.1185;-.9664,-2.8001,-.7708;1.856,-.3454,1.5842;-3.2032,-2.0599,-.5538;-3.9013,-.7539,-.2783;-3.6412,-2.6124,-1.8416;-3.6253,.336,-1.0949;-4.7704,-.6385,.7942;-4.1936,1.5642,-.7987;-5.3668,.5899,1.0511;-5.0732,1.695,.2707;-2.7507,2.8007,-2.2112;-2.7905,3.1996,-3.5373;-1.5388,2.5755,-1.5695;-1.6001,3.3741,-4.231;-.3587,2.7377,-2.2786;-.3827,3.1356,-3.6096;.1448,-.2128,-.6199;1.1155,-3.1721,-.5531;2.8068,-1.5704,.1185;2.8027,-1.3094,-3.1799;2.9555,-2.5124,-1.8957;2.0746,-2.9013,-3.3624;-.874,-.6351,-2.7063;.5407,-.2586,-3.6747;-.2306,-1.8345,-3.8308;-3.4408,-2.791,.2244;-2.9633,.2238,-1.9454;-4.9753,-1.4926,1.4263;-6.0494,.6929,1.8837;-5.5191,2.6571,.4884;-3.7428,3.3738,-4.0218;-1.5153,2.2752,-.5295;-1.6304,3.6874,-5.2661;.5868,2.5576,-1.7835;.5423,3.2624,-4.1558; 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 2583 GEPOL Volume 4324.1838 GEPOL Surface-area 1906.2759 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12869919 5907.23852082 -17334.36722002 -27643.70480746 10309.33758744 -0.03860093 -22834.77570813 11407.64700894 2.00170777 161.000054069157 161.000054069157 322.000108138315 -389.801682685850 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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149.3201 149.9907 150.2022 150.3096 150.5294 150.6982 151.1334 151.4664 152.0261 152.2008 152.3358 152.5917 152.7657 153.0103 154.3248 154.5502 154.7677 155.1799 155.2554 155.7702 155.8807 156.3768 156.6316 156.9268 157.4091 157.4821 157.8301 158.2015 158.3836 158.8538 159.1604 159.9054 160.1947 160.3483 160.8183 161.3755 161.8455 162.0233 162.4259 162.7104 162.8337 163.3987 164.4862 166.2832 167.2033 168.5865 169.3278 170.0132 171.8556 172.1616 172.6612 172.9752 174.4443 175.4794 177.0365 177.2249 178.6908 180.8373 181.7337 185.5953 186.9712 187.2305 187.5179 188.3034 189.5980 191.9903 192.4213 193.5030 195.4316 195.7501 198.4800 201.9589 206.2061 206.4646 207.6673 210.2730 211.4965 212.1798 213.3434 605.4692 619.6640 619.8225 625.4382 627.9302 630.7543 631.9201 632.3453 632.5308 634.1257 634.4392 635.4015 636.7317 637.1552 637.4106 640.4231 643.6561 644.2063 648.4049 651.2594 657.3516 658.2236 878.0415 1198.8512 1213.2008 1214.8777 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 -0.084463 -0.020673 -0.011702 -0.000970 -0.250689 -0.451765 -0.337000 -0.094792 0.156862 -0.066284 -0.203116 -0.156350 -0.269552 -0.267666 0.431109 0.054508 0.385553 0.005912 -0.222315 -0.228578 -0.205187 0.263678 -0.109597 -0.237827 0.290054 -0.252681 -0.191351 -0.106181 -0.107037 -0.205335 0.085901 0.125754 0.171483 0.097678 0.093172 0.110443 0.059551 0.101815 0.115484 0.137427 0.179493 0.150917 0.162156 0.150401 0.148357 0.142684 0.161763 0.140306 0.158649 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 35.0845 35.0207 35.0117 35.0010 8.2507 8.4518 8.3370 7.0948 5.8431 6.0663 6.2031 6.1563 6.2696 6.2677 5.5689 5.9455 5.6144 5.9941 6.2223 6.2286 6.2052 5.7363 6.1096 6.2378 5.7099 6.2527 6.1914 6.1062 6.1070 6.2053 0.9141 0.8742 0.8285 0.9023 0.9068 0.8896 0.9404 0.8982 0.8845 0.8626 0.8205 0.8491 0.8378 0.8496 0.8516 0.8573 0.8382 0.8597 0.8414 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 -0.0845 -0.0207 -0.0117 -0.0010 -0.2507 -0.4518 -0.3370 -0.0948 0.1569 -0.0663 -0.2031 -0.1563 -0.2696 -0.2677 0.4311 0.0545 0.3856 0.0059 -0.2223 -0.2286 -0.2052 0.2637 -0.1096 -0.2378 0.2901 -0.2527 -0.1914 -0.1062 -0.1070 -0.2053 0.0859 0.1258 0.1715 0.0977 0.0932 0.1104 0.0596 0.1018 0.1155 0.1374 0.1795 0.1509 0.1622 0.1504 0.1484 0.1427 0.1618 0.1403 0.1586 1.1817 1.2164 1.2278 1.2304 2.1616 2.0459 2.0807 3.1058 3.7984 3.7009 3.9844 4.0275 3.9070 3.9363 4.1156 4.3357 3.7823 3.6982 4.0295 3.9242 3.9507 3.7800 3.8912 4.0091 3.7321 4.0156 3.8956 3.8630 3.7844 3.9282 1.0409 1.0210 0.9911 1.0054 1.0037 1.0021 1.0063 1.0028 1.0063 1.0162 0.9791 1.0003 0.9880 1.0049 1.0068 0.9995 0.9868 1.0035 0.9913 1.1817 1.2164 1.2278 1.2304 2.1616 2.0459 2.0807 3.1058 3.7984 3.7009 3.9844 4.0275 3.9070 3.9363 4.1156 4.3357 3.7823 3.6982 4.0295 3.9242 3.9507 3.7800 3.8912 4.0091 3.7321 4.0156 3.8956 3.8630 3.7844 3.9282 1.0409 1.0210 0.9911 1.0054 1.0037 1.0021 1.0063 1.0028 1.0063 1.0162 0.9791 1.0003 0.9880 1.0049 1.0068 0.9995 0.9868 1.0035 0.9913 -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 1.0423 1.0743 1.0863 1.1212 1.1656 0.9139 1.8810 0.9757 0.9110 3.0485 0.9061 0.8952 0.9448 0.9533 0.9539 0.8740 0.9740 1.0122 1.0089 0.9862 0.9912 0.9951 0.9873 0.9863 0.9795 0.9959 0.9960 0.8977 0.9154 0.9702 1.3269 1.3819 1.4104 0.9361 1.4172 0.9814 1.3669 1.4476 0.9823 0.9835 1.4003 1.3852 1.4153 0.9853 1.3634 0.9639 1.4128 0.9792 1.3993 0.9843 0.9900 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 -0.035378535 -11427.164077727946 -92.43646 93.33658 0.90013 -1.94693 2.87918 0.93225 -86.91354 87.69569 0.78215 1.51363 3.84735