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:3.6599,-.8373,-1.3966;3.027,.6197,1.6726;.8976,-1.6026,2.2586;3.8526,-2.4157,1.6386;-2.534,-.9657,.2944;-1.5444,1.0302,.0645;-5.5079,3.2501,-1.8826;-4.732,-2.1655,2.436;.2213,-.5361,-2.0237;.9469,-.3853,-.727;-.4553,-.948,-.727;2.0846,-1.2696,-.3092;.5451,-1.6695,-2.9663;-.1871,.7272,-2.7418;-1.5315,-.1639,-.0998;2.4532,-1.1581,1.1801;-3.6745,-.3435,.8911;-4.6332,.1352,-.1693;-4.2643,-1.3727,1.7469;-4.6619,1.4875,-.4773;-5.4141,-.7678,-.8828;-5.4487,1.9283,-1.5329;-6.227,-.3052,-1.905;-6.2383,1.0396,-2.2462;-4.3566,4.002,-1.8829;-3.1342,3.4902,-2.3036;-4.4744,5.3279,-1.4923;-2.0232,4.3215,-2.3175;-3.3565,6.1498,-1.5244;-2.1262,5.6509,-1.9294;1.0279,.644,-.3923;-.5478,-2.0209,-.6022;1.8556,-2.3196,-.5129;-.3271,-1.8963,-3.5812;1.358,-1.3905,-3.637;.8276,-2.5893,-2.4548;-.3274,1.5751,-2.0753;.5898,1.0003,-3.4574;-1.1116,.5725,-3.3006;-3.3756,.4834,1.5421;-4.0674,2.1868,.0965;-5.3968,-1.8246,-.6463;-6.8456,-.9997,-2.4572;-6.8567,1.3967,-3.0596;-3.0375,2.4593,-2.6209;-5.4333,5.7131,-1.1699;-1.0712,3.9212,-2.6424;-3.4508,7.1844,-1.2216;-1.2555,6.2926,-1.9449; 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 5617.0314803957 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 6.966e-06 Time for diagonalization 0.476 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.327 sec Total time needed 0.813 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:3.6599,-.8373,-1.3966;3.027,.6197,1.6726;.8976,-1.6026,2.2586;3.8526,-2.4157,1.6386;-2.534,-.9657,.2944;-1.5444,1.0302,.0645;-5.5079,3.2501,-1.8826;-4.732,-2.1655,2.436;.2213,-.5361,-2.0237;.9469,-.3853,-.727;-.4553,-.948,-.727;2.0846,-1.2696,-.3092;.5451,-1.6695,-2.9663;-.1871,.7272,-2.7418;-1.5315,-.1639,-.0998;2.4532,-1.1581,1.1801;-3.6745,-.3435,.8911;-4.6332,.1352,-.1693;-4.2643,-1.3727,1.7469;-4.6619,1.4875,-.4773;-5.4141,-.7678,-.8828;-5.4487,1.9283,-1.5329;-6.227,-.3052,-1.905;-6.2383,1.0396,-2.2462;-4.3566,4.002,-1.8829;-3.1342,3.4902,-2.3036;-4.4744,5.3279,-1.4923;-2.0232,4.3215,-2.3175;-3.3565,6.1498,-1.5244;-2.1262,5.6509,-1.9294;1.0279,.644,-.3923;-.5478,-2.0209,-.6022;1.8556,-2.3196,-.5129;-.3271,-1.8963,-3.5812;1.358,-1.3905,-3.637;.8276,-2.5893,-2.4548;-.3274,1.5751,-2.0753;.5898,1.0003,-3.4574;-1.1116,.5725,-3.3006;-3.3756,.4833,1.5421;-4.0674,2.1868,.0965;-5.3968,-1.8246,-.6463;-6.8456,-.9997,-2.4572;-6.8567,1.3967,-3.0596;-3.0375,2.4593,-2.6209;-5.4333,5.7131,-1.1699;-1.0712,3.9212,-2.6424;-3.4508,7.1844,-1.2216;-1.2555,6.2926,-1.9449; 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:3.6599,-.8373,-1.3966;3.027,.6197,1.6726;.8976,-1.6026,2.2586;3.8526,-2.4157,1.6386;-2.534,-.9657,.2944;-1.5444,1.0302,.0645;-5.5079,3.2501,-1.8826;-4.732,-2.1655,2.436;.2213,-.5361,-2.0237;.9469,-.3853,-.727;-.4553,-.948,-.727;2.0846,-1.2696,-.3092;.5451,-1.6695,-2.9663;-.1871,.7272,-2.7418;-1.5315,-.1639,-.0998;2.4532,-1.1581,1.1801;-3.6745,-.3435,.8911;-4.6332,.1352,-.1693;-4.2643,-1.3727,1.7469;-4.6619,1.4875,-.4773;-5.4141,-.7678,-.8828;-5.4487,1.9283,-1.5329;-6.227,-.3052,-1.905;-6.2383,1.0396,-2.2462;-4.3566,4.002,-1.8829;-3.1342,3.4902,-2.3036;-4.4744,5.3279,-1.4923;-2.0232,4.3215,-2.3175;-3.3565,6.1498,-1.5244;-2.1262,5.6509,-1.9294;1.0279,.644,-.3923;-.5478,-2.0209,-.6022;1.8556,-2.3196,-.5129;-.3271,-1.8963,-3.5812;1.358,-1.3905,-3.637;.8276,-2.5893,-2.4548;-.3274,1.5751,-2.0753;.5898,1.0003,-3.4574;-1.1116,.5725,-3.3006;-3.3756,.4834,1.5421;-4.0674,2.1868,.0965;-5.3968,-1.8246,-.6463;-6.8456,-.9997,-2.4572;-6.8567,1.3967,-3.0596;-3.0375,2.4593,-2.6209;-5.4333,5.7131,-1.1699;-1.0712,3.9212,-2.6424;-3.4508,7.1844,-1.2216;-1.2555,6.2926,-1.9449; 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 2626 GEPOL Volume 4348.6175 GEPOL Surface-area 1976.6392 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12976483 5617.03148040 -17044.16124522 -27064.45894744 10020.29770222 -0.03523279 -22834.78009765 11407.65033283 2.00170758 161.000102534289 161.000102534289 322.000205068579 -389.799472387577 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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149.1803 149.3336 149.9007 150.1062 150.2803 150.5995 150.8645 151.0637 151.3872 151.9523 152.1243 152.4057 152.6126 152.7129 153.5404 154.3138 154.6205 154.8259 155.1843 155.6390 155.9277 156.0846 156.3982 156.7585 156.9362 157.2004 157.3091 157.4504 158.1780 158.9489 159.0871 159.9593 160.0174 160.1028 160.2859 160.5327 160.8092 161.5886 162.0366 162.1541 162.5585 163.4187 164.2821 164.9950 167.0068 168.0984 169.2718 170.3456 171.2425 172.3431 172.6315 172.9034 174.3013 175.6653 177.5258 178.5688 179.0147 180.4378 182.3435 185.4346 186.0446 186.7804 187.3804 189.2071 189.5525 192.0606 192.4745 193.6690 195.1999 196.4952 198.9714 202.0190 204.9938 206.3727 206.7979 209.8261 211.4319 211.9722 212.8773 605.3157 618.0608 620.2885 625.4088 627.6417 630.4030 631.4504 632.0198 632.5396 634.1425 634.2699 635.2784 636.7103 636.7734 637.6245 640.0773 642.0818 642.6895 648.2006 651.1275 657.1331 657.9762 876.5114 1200.9133 1213.0978 1214.6915 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 -0.081327 -0.013126 -0.013210 -0.001861 -0.270564 -0.463082 -0.339439 -0.099399 0.109942 -0.095832 -0.155147 -0.155083 -0.260626 -0.270545 0.427360 0.038697 0.409921 -0.003981 -0.215580 -0.175858 -0.207215 0.268828 -0.130053 -0.225615 0.299760 -0.213992 -0.253098 -0.142202 -0.123434 -0.193571 0.121883 0.118181 0.167463 0.109824 0.098686 0.093238 0.079292 0.103014 0.109559 0.139071 0.147644 0.143839 0.163073 0.151204 0.167781 0.147804 0.165867 0.160787 0.161120 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 35.0813 35.0131 35.0132 35.0019 8.2706 8.4631 8.3394 7.0994 5.8901 6.0958 6.1551 6.1551 6.2606 6.2705 5.5726 5.9613 5.5901 6.0040 6.2156 6.1759 6.2072 5.7312 6.1301 6.2256 5.7002 6.2140 6.2531 6.1422 6.1234 6.1936 0.8781 0.8818 0.8325 0.8902 0.9013 0.9068 0.9207 0.8970 0.8904 0.8609 0.8524 0.8562 0.8369 0.8488 0.8322 0.8522 0.8341 0.8392 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 -0.0813 -0.0131 -0.0132 -0.0019 -0.2706 -0.4631 -0.3394 -0.0994 0.1099 -0.0958 -0.1551 -0.1551 -0.2606 -0.2705 0.4274 0.0387 0.4099 -0.0040 -0.2156 -0.1759 -0.2072 0.2688 -0.1301 -0.2256 0.2998 -0.2140 -0.2531 -0.1422 -0.1234 -0.1936 0.1219 0.1182 0.1675 0.1098 0.0987 0.0932 0.0793 0.1030 0.1096 0.1391 0.1476 0.1438 0.1631 0.1512 0.1678 0.1478 0.1659 0.1608 0.1611 1.1833 1.2225 1.2278 1.2304 2.1292 2.0425 2.0738 3.1097 3.8557 3.7324 3.9009 4.0611 3.9001 3.9066 4.1080 4.3493 3.7333 3.6450 4.0657 3.9141 3.9885 3.7304 3.9076 4.0264 3.6922 3.8938 4.0060 3.8746 3.8822 3.9232 1.0401 1.0258 0.9934 1.0024 1.0053 1.0041 1.0159 1.0049 0.9965 1.0176 1.0156 1.0082 0.9885 1.0036 0.9864 1.0076 0.9873 0.9876 0.9900 1.1833 1.2225 1.2278 1.2304 2.1292 2.0425 2.0738 3.1097 3.8557 3.7324 3.9009 4.0611 3.9001 3.9066 4.1080 4.3493 3.7333 3.6450 4.0657 3.9141 3.9885 3.7304 3.9076 4.0264 3.6922 3.8938 4.0060 3.8746 3.8822 3.9232 1.0401 1.0258 0.9934 1.0024 1.0053 1.0041 1.0159 1.0049 0.9965 1.0176 1.0156 1.0082 0.9885 1.0036 0.9864 1.0076 0.9873 0.9876 0.9900 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 1.0529 1.0940 1.0821 1.1204 1.1539 0.8479 1.8774 0.9495 0.9317 3.0582 0.9548 0.8771 0.9508 0.9379 0.9234 0.8866 0.9683 1.0046 1.0230 0.9783 0.9975 0.9861 0.9949 0.9861 0.9882 0.9889 0.9923 0.9270 0.9165 0.9788 1.3428 1.3681 1.3716 0.9659 1.4463 0.9733 1.4017 1.4225 0.9802 0.9822 1.3542 1.3861 1.4047 0.9612 1.4320 0.9855 1.4227 0.9679 1.4071 0.9795 0.9842 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 -0.031327713 -11427.161092538256 -141.94560 142.17360 0.22800 58.76178 -58.60959 0.15219 -70.34386 68.26727 -2.07658 2.09460 5.32405