Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 49 50 51 Cl F O O 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 H H H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 400.6798031999997 AuxInfo=1/0/N:27,25,21,9,10,23,11,12,26,22,18,28,13,14,24,19,17,20,29,15,16,1,2,8,7,3,4,6,5/E:(4,5)(7,8)(13,14)(20,21)(26,27)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:52nClFO1O1OOO1NCCCCC3C3C3C3C3C3C3C3CC3CC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s3s8s13;s4s8s14;s8;s17;s2s17;s5s18;;s19;s21;s1s20s22;s21;s6s23;s25;s5;s6s7s28;s9;s9;s10;s10;s11;s11;s12;s12;s18;s21;s21;s23;s23;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;/rC:3.9239,2.9511,2.3245;-1.0944,3.0831,1.9548;-2.0216,2.7601,-.9605;-1.0334,-1.1457,1.1441;3.6265,.7571,.5079;2.5448,-2.4285,-.5557;2.8369,-1.6752,1.5345;-1.1886,.9534,.2035;-5.1597,-.4096,-1.896;-5.1931,-1.3364,-.6811;-4.4682,.9201,-1.5887;-3.7877,-1.6999,-.2014;-3.2372,.6663,-.8024;-2.9373,-.4861,-.2014;-2.1309,1.6274,-.5668;-1.6281,-.3406,.4738;.0273,1.4757,.6689;1.2204,.8877,.2723;.0554,2.5296,1.5613;2.4315,1.3124,.797;.0642,-3.1135,-1.9592;1.2494,3.0092,2.0599;1.0338,-4.1085,-1.3295;2.4282,2.3919,1.6835;-.7329,-3.7158,-3.109;1.7712,-3.5676,-.1258;-1.6565,-2.7062,-3.7727;3.6382,-.3768,-.3268;2.9619,-1.5613,.3412;-4.6312,-.9077,-2.714;-6.1742,-.2185,-2.2473;-5.7358,-.8486,.1332;-5.742,-2.2472,-.922;-4.2286,1.4575,-2.5089;-5.1292,1.5792,-1.0172;-3.8153,-2.1452,.7955;-3.3348,-2.4518,-.8568;1.1619,.0895,-.4552;.6096,-2.2391,-2.3261;-.6272,-2.744,-1.1944;1.7479,-4.4662,-2.0768;.4844,-4.9894,-.9858;1.2556,3.841,2.7517;-.0428,-4.123,-3.8541;-1.3179,-4.5639,-2.7415;1.0656,-3.2579,.6473;2.4439,-4.3139,.3003;-2.379,-2.2977,-3.062;-1.092,-1.867,-4.1838;-2.2202,-3.156,-4.591;4.6886,-.6252,-.4912;3.1956,-.1713,-1.3051; 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 1676 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 222 Dim 1232 ENuc 3092.2963774625 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 7.292e-06 Time for diagonalization 0.529 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.262 sec Total time needed 0.798 sec 17 9 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 400.6798031999997 AuxInfo=1/0/N:27,25,21,9,10,23,11,12,26,22,18,28,13,14,24,19,17,20,29,15,16,1,2,8,7,3,4,6,5/E:(4,5)(7,8)(13,14)(20,21)(26,27)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:52nClFO1O1OOO1NCCCCC3C3C3C3C3C3C3C3CC3CC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s3s8s13;s4s8s14;s8;s17;s2s17;s5s18;;s19;s21;s1s20s22;s21;s6s23;s25;s5;s6s7s28;s9;s9;s10;s10;s11;s11;s12;s12;s18;s21;s21;s23;s23;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;/rC:3.9239,2.9511,2.3245;-1.0944,3.0831,1.9548;-2.0216,2.7601,-.9605;-1.0334,-1.1457,1.1441;3.6265,.7571,.5079;2.5448,-2.4285,-.5557;2.8369,-1.6752,1.5345;-1.1886,.9534,.2035;-5.1597,-.4096,-1.896;-5.1931,-1.3364,-.6811;-4.4682,.9201,-1.5887;-3.7877,-1.6999,-.2014;-3.2372,.6663,-.8024;-2.9373,-.4861,-.2014;-2.1309,1.6274,-.5668;-1.6281,-.3406,.4738;.0273,1.4757,.6689;1.2204,.8877,.2723;.0554,2.5296,1.5613;2.4315,1.3124,.797;.0642,-3.1135,-1.9592;1.2494,3.0092,2.0599;1.0338,-4.1085,-1.3295;2.4282,2.3919,1.6835;-.7329,-3.7158,-3.109;1.7712,-3.5676,-.1258;-1.6565,-2.7062,-3.7727;3.6382,-.3768,-.3268;2.9619,-1.5613,.3412;-4.6312,-.9077,-2.714;-6.1742,-.2185,-2.2473;-5.7358,-.8486,.1332;-5.742,-2.2472,-.922;-4.2286,1.4575,-2.5089;-5.1292,1.5792,-1.0172;-3.8153,-2.1452,.7955;-3.3348,-2.4518,-.8568;1.1619,.0895,-.4552;.6096,-2.2391,-2.3261;-.6272,-2.744,-1.1944;1.7479,-4.4662,-2.0768;.4844,-4.9894,-.9858;1.2556,3.841,2.7517;-.0428,-4.123,-3.8541;-1.3179,-4.5639,-2.7415;1.0656,-3.2579,.6473;2.4439,-4.3139,.3003;-2.379,-2.2977,-3.062;-1.092,-1.867,-4.1838;-2.2202,-3.156,-4.591;4.6886,-.6252,-.4912;3.1956,-.1713,-1.3051; 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" 400.6798031999997 AuxInfo=1/0/N:27,25,21,9,10,23,11,12,26,22,18,28,13,14,24,19,17,20,29,15,16,1,2,8,7,3,4,6,5/E:(4,5)(7,8)(13,14)(20,21)(26,27)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:52nClFO1O1OOO1NCCCCC3C3C3C3C3C3C3C3CC3CC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s3s8s13;s4s8s14;s8;s17;s2s17;s5s18;;s19;s21;s1s20s22;s21;s6s23;s25;s5;s6s7s28;s9;s9;s10;s10;s11;s11;s12;s12;s18;s21;s21;s23;s23;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;/rC:3.9239,2.9511,2.3245;-1.0944,3.0831,1.9548;-2.0216,2.7601,-.9605;-1.0334,-1.1457,1.1441;3.6265,.7571,.5079;2.5448,-2.4285,-.5557;2.8369,-1.6752,1.5345;-1.1886,.9534,.2035;-5.1597,-.4096,-1.896;-5.1931,-1.3364,-.6811;-4.4682,.9201,-1.5887;-3.7877,-1.6999,-.2014;-3.2372,.6663,-.8024;-2.9373,-.4861,-.2014;-2.1309,1.6274,-.5668;-1.6281,-.3406,.4738;.0273,1.4757,.6689;1.2204,.8877,.2723;.0554,2.5296,1.5613;2.4315,1.3124,.797;.0642,-3.1135,-1.9592;1.2494,3.0092,2.0599;1.0338,-4.1085,-1.3295;2.4282,2.3919,1.6835;-.7329,-3.7158,-3.109;1.7712,-3.5676,-.1258;-1.6565,-2.7062,-3.7727;3.6382,-.3768,-.3268;2.9619,-1.5613,.3412;-4.6312,-.9077,-2.714;-6.1742,-.2185,-2.2473;-5.7358,-.8486,.1332;-5.742,-2.2472,-.922;-4.2286,1.4575,-2.5089;-5.1292,1.5792,-1.0172;-3.8153,-2.1452,.7955;-3.3348,-2.4518,-.8568;1.1619,.0895,-.4552;.6096,-2.2391,-2.3261;-.6272,-2.744,-1.1944;1.7479,-4.4662,-2.0768;.4844,-4.9894,-.9858;1.2556,3.841,2.7517;-.0428,-4.123,-3.8541;-1.3179,-4.5639,-2.7415;1.0656,-3.2579,.6473;2.4439,-4.3139,.3003;-2.379,-2.2977,-3.062;-1.092,-1.867,-4.1838;-2.2202,-3.156,-4.591;4.6886,-.6252,-.4912;3.1956,-.1713,-1.3051; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 3063 GEPOL Volume 2765.5165 GEPOL Surface-area 1586.1446 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -1805.20556917 3092.29637746 -4897.50194663 -8622.74459385 3725.24264722 -0.04977605 -3604.16085693 1798.95528777 2.00347440 110.999903219534 110.999903219534 221.999806439067 -147.730022060083 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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32.5926 32.7633 32.9174 33.0295 33.1936 33.4140 33.4888 33.6995 33.7346 33.8559 33.9484 34.0059 34.1420 34.3248 34.4183 34.4940 34.6340 34.8172 34.9057 34.9821 35.0733 35.2191 35.4188 35.4682 35.6741 35.7816 35.8798 36.0951 36.2158 36.3220 36.4095 36.5707 36.6972 36.8034 36.9646 37.1301 37.2441 37.3839 37.4338 37.6286 37.8383 38.0206 38.1240 38.1710 38.2542 38.3385 38.5603 38.7052 38.8134 38.9014 39.0332 39.1956 39.3702 39.5404 39.5860 39.8532 40.0453 40.3300 40.4034 40.5765 40.7130 40.8053 40.9753 41.0123 41.2074 41.4512 41.6702 41.8380 42.0001 42.1046 42.2474 42.2719 42.3781 42.4270 42.6606 42.7201 42.7755 43.0020 43.1278 43.2480 43.3485 43.4017 43.4947 43.6530 43.8749 43.9069 44.0094 44.0700 44.2665 44.4028 44.4951 44.6723 44.7485 44.8002 45.0004 45.2476 45.4208 45.4614 45.5764 45.7990 45.8818 45.9925 46.1638 46.3177 46.4818 46.6628 46.8961 47.0670 47.1733 47.4134 47.5194 47.6254 47.7099 47.9487 48.0038 48.1910 48.2658 48.3647 48.4963 48.6271 48.7472 48.8770 48.9619 49.1774 49.4245 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