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:3.778,.1833,1.2088;2.1914,-2.8725,1.6438;.8879,-2.5642,-1.1878;3.9955,-2.5123,-.9092;-2.267,-.0544,-.9825;-1.8716,-.4061,1.1887;-5.3159,4.0315,-.1191;-4.5391,-.9154,-3.2091;.5868,1.5132,.5913;1.0103,.0834,.68;-.1385,.4557,-.2253;2.2876,-.4326,.0884;1.3822,2.5105,-.2162;-.0524,2.1218,1.814;-1.4836,-.04,.1082;2.3473,-1.9633,-.0529;-3.5989,-.5209,-.8025;-4.4735,.4698,-.0706;-4.1082,-.739,-2.1575;-4.46,1.8047,-.4534;-5.2902,.0352,.9629;-5.2627,2.7084,.227;-6.1067,.948,1.6149;-6.0908,2.287,1.2587;-4.1585,4.6877,-.4654;-4.2357,5.6006,-1.5065;-2.9697,4.496,.2278;-3.1089,6.3326,-1.855;-1.8487,5.2265,-.1396;-1.9114,6.1459,-1.1787;.7201,-.3964,1.6093;.0702,.5047,-1.2877;2.4575,-.0086,-.9051;1.8187,2.0857,-1.1196;.7339,3.3318,-.527;2.1878,2.9352,.3833;.7173,2.5955,2.425;-.7702,2.893,1.5308;-.5639,1.3947,2.4403;-3.6104,-1.4871,-.2872;-3.8325,2.1356,-1.2729;-5.2892,-1.0064,1.2565;-6.7472,.6186,2.4217;-6.7157,3.0032,1.7766;-5.17,5.74,-2.0354;-2.9107,3.7907,1.0475;-3.1704,7.0464,-2.6659;-.9217,5.0777,.3992;-1.0338,6.7137,-1.4572; 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 5616.8973026423 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 6.991e-06 Time for diagonalization 0.560 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.371 sec Total time needed 0.946 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:3.778,.1833,1.2088;2.1914,-2.8725,1.6438;.8879,-2.5642,-1.1878;3.9955,-2.5123,-.9092;-2.267,-.0544,-.9825;-1.8716,-.4061,1.1887;-5.3159,4.0315,-.1191;-4.5391,-.9154,-3.2091;.5869,1.5132,.5913;1.0103,.0834,.68;-.1385,.4557,-.2253;2.2876,-.4326,.0884;1.3822,2.5105,-.2162;-.0524,2.1218,1.814;-1.4836,-.04,.1082;2.3473,-1.9633,-.0529;-3.5989,-.5209,-.8025;-4.4735,.4698,-.0706;-4.1082,-.739,-2.1575;-4.46,1.8047,-.4534;-5.2902,.0352,.9629;-5.2627,2.7084,.227;-6.1067,.948,1.6149;-6.0908,2.287,1.2587;-4.1585,4.6877,-.4654;-4.2357,5.6006,-1.5065;-2.9697,4.496,.2278;-3.1089,6.3326,-1.855;-1.8487,5.2265,-.1396;-1.9114,6.1459,-1.1787;.7201,-.3964,1.6093;.0702,.5047,-1.2877;2.4575,-.0086,-.9051;1.8187,2.0857,-1.1196;.7339,3.3318,-.527;2.1878,2.9352,.3833;.7173,2.5955,2.425;-.7702,2.893,1.5308;-.5639,1.3947,2.4403;-3.6104,-1.4871,-.2872;-3.8325,2.1356,-1.2729;-5.2892,-1.0064,1.2565;-6.7472,.6186,2.4217;-6.7157,3.0032,1.7766;-5.17,5.74,-2.0354;-2.9107,3.7907,1.0475;-3.1704,7.0464,-2.6659;-.9217,5.0777,.3992;-1.0338,6.7137,-1.4572; 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:3.778,.1833,1.2088;2.1914,-2.8725,1.6438;.8879,-2.5642,-1.1878;3.9955,-2.5123,-.9092;-2.267,-.0544,-.9825;-1.8716,-.4061,1.1887;-5.3159,4.0315,-.1191;-4.5391,-.9154,-3.2091;.5868,1.5132,.5913;1.0103,.0834,.68;-.1385,.4557,-.2253;2.2876,-.4326,.0884;1.3822,2.5105,-.2162;-.0524,2.1218,1.814;-1.4836,-.04,.1082;2.3473,-1.9633,-.0529;-3.5989,-.5209,-.8025;-4.4735,.4698,-.0706;-4.1082,-.739,-2.1575;-4.46,1.8047,-.4534;-5.2902,.0352,.9629;-5.2627,2.7084,.227;-6.1067,.948,1.6149;-6.0908,2.287,1.2587;-4.1585,4.6877,-.4654;-4.2357,5.6006,-1.5065;-2.9697,4.496,.2278;-3.1089,6.3326,-1.855;-1.8487,5.2265,-.1396;-1.9114,6.1459,-1.1787;.7201,-.3964,1.6093;.0702,.5047,-1.2877;2.4575,-.0086,-.9051;1.8187,2.0857,-1.1196;.7339,3.3318,-.527;2.1878,2.9352,.3833;.7173,2.5955,2.425;-.7702,2.893,1.5308;-.5639,1.3947,2.4403;-3.6104,-1.4871,-.2872;-3.8325,2.1356,-1.2729;-5.2892,-1.0064,1.2565;-6.7472,.6186,2.4217;-6.7157,3.0032,1.7766;-5.17,5.74,-2.0354;-2.9107,3.7907,1.0475;-3.1704,7.0464,-2.6659;-.9217,5.0777,.3992;-1.0338,6.7137,-1.4572; 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 2670 GEPOL Volume 4359.2894 GEPOL Surface-area 1991.3512 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -11427.13004697 5616.89730264 -17044.02734961 -27063.76579995 10019.73845034 -0.03767726 -22834.78673882 11407.65669185 2.00170704 161.000329580159 161.000329580159 322.000659160319 -389.800893002240 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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149.2625 149.4779 150.1071 150.1308 150.4563 150.6469 151.0183 151.0584 151.8564 152.0578 152.4577 152.6706 152.8995 153.1012 153.7805 154.5464 154.7341 155.2494 155.5724 155.7497 155.8980 156.0530 156.1642 156.6147 157.0868 157.2306 157.5282 157.9066 158.8821 159.0711 159.2454 159.8374 160.1950 160.4100 160.5298 160.9915 161.4179 161.8054 162.1947 162.2485 162.4717 163.5214 164.2323 165.5310 166.7626 167.8831 169.4369 170.0304 171.5266 172.1651 172.6840 173.1732 174.6015 175.7950 177.6161 178.2628 178.8323 180.4810 182.4880 185.3290 186.5640 186.9192 187.3675 188.8995 189.5005 192.0999 192.3920 193.4013 195.4780 196.3241 199.0707 201.9169 205.1455 206.2627 207.0165 209.8526 211.4038 211.9649 212.8436 605.1681 618.3571 620.9699 625.6460 627.5678 630.5947 631.6470 632.0211 632.5858 634.1101 634.3515 635.2922 636.7033 636.9214 637.4944 640.1620 642.5702 643.2026 648.4128 651.4885 657.2503 658.0846 876.1674 1200.8295 1212.9978 1214.7473 -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 -0.081694 -0.012400 -0.011719 -0.002943 -0.280138 -0.453824 -0.340739 -0.099246 0.108006 -0.097898 -0.139165 -0.154108 -0.263515 -0.259661 0.396388 0.035882 0.430111 0.013109 -0.221262 -0.190471 -0.202625 0.234349 -0.118488 -0.227927 0.281064 -0.255228 -0.181536 -0.117958 -0.149717 -0.200645 0.119468 0.120564 0.169665 0.094818 0.105518 0.099956 0.104360 0.085942 0.098188 0.146976 0.150145 0.149933 0.162714 0.151666 0.148584 0.163623 0.161369 0.169658 0.160850 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 35.0817 35.0124 35.0117 35.0029 8.2801 8.4538 8.3407 7.0992 5.8920 6.0979 6.1392 6.1541 6.2635 6.2597 5.6036 5.9641 5.5699 5.9869 6.2213 6.1905 6.2026 5.7657 6.1185 6.2279 5.7189 6.2552 6.1815 6.1180 6.1497 6.2006 0.8805 0.8794 0.8303 0.9052 0.8945 0.9000 0.8956 0.9141 0.9018 0.8530 0.8499 0.8501 0.8373 0.8483 0.8514 0.8364 0.8386 0.8303 0.8392 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 -0.0817 -0.0124 -0.0117 -0.0029 -0.2801 -0.4538 -0.3407 -0.0992 0.1080 -0.0979 -0.1392 -0.1541 -0.2635 -0.2597 0.3964 0.0359 0.4301 0.0131 -0.2213 -0.1905 -0.2026 0.2343 -0.1185 -0.2279 0.2811 -0.2552 -0.1815 -0.1180 -0.1497 -0.2006 0.1195 0.1206 0.1697 0.0948 0.1055 0.1000 0.1044 0.0859 0.0982 0.1470 0.1501 0.1499 0.1627 0.1517 0.1486 0.1636 0.1614 0.1697 0.1608 1.1822 1.2233 1.2284 1.2290 2.1235 2.0566 2.0669 3.1110 3.8488 3.7410 3.8830 4.0628 3.9049 3.8974 4.1301 4.3469 3.7028 3.6012 4.0884 3.9323 3.9690 3.7610 3.8958 4.0075 3.7135 4.0099 3.8838 3.8778 3.8679 3.9327 1.0447 1.0242 0.9923 1.0056 1.0063 1.0047 1.0040 1.0066 1.0196 1.0153 1.0147 1.0019 0.9879 1.0032 1.0070 0.9916 0.9872 0.9823 0.9910 1.1822 1.2233 1.2284 1.2290 2.1235 2.0566 2.0669 3.1110 3.8488 3.7410 3.8830 4.0628 3.9049 3.8974 4.1301 4.3469 3.7028 3.6012 4.0884 3.9323 3.9690 3.7610 3.8958 4.0075 3.7135 4.0099 3.8838 3.8778 3.8679 3.9327 1.0447 1.0242 0.9923 1.0056 1.0063 1.0047 1.0040 1.0066 1.0196 1.0153 1.0147 1.0019 0.9879 1.0032 1.0070 0.9916 0.9872 0.9823 0.9910 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 1.0516 1.0945 1.0853 1.1196 1.1419 0.8449 1.9009 0.9470 0.9256 3.0554 0.9558 0.8589 0.9515 0.9351 0.9378 0.8910 0.9684 0.9989 1.0211 0.9771 0.9968 0.9883 0.9870 0.9932 0.9913 0.9971 0.9904 0.8898 0.9377 0.9778 1.3328 1.3697 1.3899 0.9660 1.4273 0.9834 1.3921 1.4312 0.9809 0.9816 1.3924 1.3623 1.4286 0.9845 1.3963 0.9623 1.4110 0.9796 1.4187 0.9700 0.9840 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 -0.031790436 -11427.161837404379 -131.00574 131.68326 0.67752 116.11348 -114.67294 1.44055 -3.47427 4.27424 0.79996 1.78162 4.52851