Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 52 53 54 55 56 57 Si F O O C C C 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 H H H H H H H H H H 1 2 3 3 4 4 4 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 5 5 5 5 5 5 5 5 5 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.1392,1.3571,.7296;1.8061,-4.3836,.0794;2.0011,2.8215,-2.1068;2.0016,-1.7176,-.2314;-3.2709,-.5175,.9987;-3.7698,-1.3579,-.1781;-1.5417,1.8536,-.134;-3.1649,2.1685,2.4304;-4.5952,1.9557,-.3036;-2.7937,-1.4818,-1.3526;-1.4727,2.0669,-1.5159;-.3551,2.0031,.5813;-1.5495,-2.2495,-1.0009;-.2869,2.3881,-2.1496;.8506,2.3275,-.0307;.8915,2.5147,-1.4104;-.3355,-1.6063,-.7854;-1.6008,-3.6358,-.8558;.793,-2.3263,-.4196;-.4779,-4.3665,-.5018;.7097,-3.7003,-.276;3.2437,2.9093,-1.4217;4.3232,3.1715,-2.4419;2.2067,-.9766,.8971;3.3965,-.2578,.9432;1.3099,-.921,1.9559;3.6755,.535,2.0444;1.6039,-.118,3.0513;2.7779,.618,3.1024;-2.3129,-.9001,1.369;-3.968,-.6486,1.8347;-4.7075,-.9406,-.5558;-4.017,-2.366,.1707;-3.0219,3.2492,2.3678;-4.1187,1.9941,2.9338;-2.3837,1.7729,3.0836;-4.5744,3.0411,-.4255;-4.608,1.5188,-1.3043;-5.5467,1.7021,.1695;-3.3063,-1.9899,-2.1736;-2.5236,-.4921,-1.7273;-2.3655,1.9807,-2.1253;-.3476,1.8667,1.657;-.262,2.5451,-3.2215;1.7365,2.4309,.5818;-.2574,-.5307,-.9014;-2.5331,-4.1595,-1.0302;-.5235,-5.4431,-.3974;3.4464,1.9762,-.8861;3.2123,3.7154,-.6806;4.1569,4.1093,-2.9732;5.2872,3.2415,-1.9376;4.3874,2.3647,-3.1729;4.0945,-.3195,.1173;.3852,-1.4832,1.9424;4.601,1.0958,2.071;.8979,-.0721,3.8709;2.9957,1.2432,3.9581; 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 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 3015.3181092152 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 5.364e-06 Time for diagonalization 0.415 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.415 sec Total time needed 0.840 sec 14 9 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.1392,1.3571,.7296;1.8061,-4.3836,.0794;2.0011,2.8215,-2.1068;2.0016,-1.7176,-.2314;-3.2709,-.5175,.9987;-3.7698,-1.3579,-.1781;-1.5417,1.8536,-.134;-3.1649,2.1685,2.4304;-4.5952,1.9557,-.3036;-2.7937,-1.4818,-1.3526;-1.4727,2.0669,-1.5159;-.3551,2.0031,.5813;-1.5495,-2.2495,-1.0009;-.2869,2.3881,-2.1496;.8506,2.3275,-.0307;.8915,2.5147,-1.4104;-.3355,-1.6063,-.7854;-1.6008,-3.6358,-.8558;.793,-2.3263,-.4196;-.4779,-4.3665,-.5018;.7097,-3.7003,-.276;3.2437,2.9093,-1.4217;4.3232,3.1715,-2.4419;2.2067,-.9766,.8971;3.3965,-.2578,.9432;1.3099,-.921,1.9559;3.6755,.535,2.0444;1.6039,-.118,3.0513;2.7779,.618,3.1024;-2.3129,-.9001,1.369;-3.968,-.6486,1.8347;-4.7075,-.9406,-.5558;-4.017,-2.366,.1707;-3.0219,3.2492,2.3678;-4.1187,1.9941,2.9338;-2.3837,1.7729,3.0836;-4.5744,3.0411,-.4255;-4.608,1.5188,-1.3043;-5.5467,1.7021,.1695;-3.3063,-1.9899,-2.1736;-2.5236,-.4921,-1.7273;-2.3656,1.9807,-2.1253;-.3476,1.8667,1.657;-.262,2.5451,-3.2215;1.7365,2.4309,.5818;-.2574,-.5307,-.9014;-2.5331,-4.1595,-1.0302;-.5235,-5.4431,-.3974;3.4464,1.9762,-.8861;3.2123,3.7154,-.6806;4.1569,4.1093,-2.9732;5.2872,3.2415,-1.9376;4.3874,2.3647,-3.1729;4.0945,-.3195,.1173;.3852,-1.4832,1.9424;4.601,1.0958,2.071;.8979,-.0721,3.8709;2.9957,1.2432,3.9581; 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 "1-OCTANOL" 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.1392,1.3571,.7296;1.8061,-4.3836,.0794;2.0011,2.8215,-2.1068;2.0016,-1.7176,-.2314;-3.2709,-.5175,.9987;-3.7698,-1.3579,-.1781;-1.5417,1.8536,-.134;-3.1649,2.1685,2.4304;-4.5952,1.9557,-.3036;-2.7937,-1.4818,-1.3526;-1.4727,2.0669,-1.5159;-.3551,2.0031,.5813;-1.5495,-2.2495,-1.0009;-.2869,2.3881,-2.1496;.8506,2.3275,-.0307;.8915,2.5147,-1.4104;-.3355,-1.6063,-.7854;-1.6008,-3.6358,-.8558;.793,-2.3263,-.4196;-.4779,-4.3665,-.5018;.7097,-3.7003,-.276;3.2437,2.9093,-1.4217;4.3232,3.1715,-2.4419;2.2067,-.9766,.8971;3.3965,-.2578,.9432;1.3099,-.921,1.9559;3.6755,.535,2.0444;1.6039,-.118,3.0513;2.7779,.618,3.1024;-2.3129,-.9001,1.369;-3.968,-.6486,1.8347;-4.7075,-.9406,-.5558;-4.017,-2.366,.1707;-3.0219,3.2492,2.3678;-4.1187,1.9941,2.9338;-2.3837,1.7729,3.0836;-4.5744,3.0411,-.4255;-4.608,1.5188,-1.3043;-5.5467,1.7021,.1695;-3.3063,-1.9899,-2.1736;-2.5236,-.4921,-1.7273;-2.3655,1.9807,-2.1253;-.3476,1.8667,1.657;-.262,2.5451,-3.2215;1.7365,2.4309,.5818;-.2574,-.5307,-.9014;-2.5331,-4.1595,-1.0302;-.5235,-5.4431,-.3974;3.4464,1.9762,-.8861;3.2123,3.7154,-.6806;4.1569,4.1093,-2.9732;5.2872,3.2415,-1.9376;4.3874,2.3647,-3.1729;4.0945,-.3195,.1173;.3852,-1.4832,1.9424;4.601,1.0958,2.071;.8979,-.0721,3.8709;2.9957,1.2432,3.9581; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Si F O C H 2.4700 1.7300 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3392 GEPOL Volume 2946.3334 GEPOL Surface-area 1637.4361 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1510.06975433 3015.31810922 -4525.38786354 -8060.77610718 3535.38824364 -0.02227752 -3013.97689017 1503.90713584 2.00409774 109.000026904544 109.000026904544 218.000053809088 -135.234123402642 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 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 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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113.4997 113.5565 113.6827 113.7528 113.9568 114.0865 114.2528 114.2941 114.4517 114.5927 114.8441 114.8991 115.1046 115.2343 115.2790 115.3486 115.5482 115.6672 115.7339 116.0016 116.0319 116.1486 116.2706 116.3390 116.4274 116.5493 116.6050 116.8538 116.9246 117.0155 117.2185 117.3927 117.5301 117.5720 117.7225 117.8763 117.9228 118.0980 118.2157 118.2958 118.4248 118.5174 118.6100 118.7606 118.9962 119.0436 119.1818 119.3063 119.3408 119.4815 119.5464 119.7763 119.8239 119.8453 119.9639 119.9808 120.2110 120.2978 120.4340 120.5071 120.7831 120.8396 120.9417 121.0291 121.0999 121.1594 121.4769 121.5351 121.6780 121.8634 122.0291 122.2204 122.4610 122.6217 122.8027 122.8990 123.0326 123.2727 123.4928 123.6255 123.6350 124.1684 124.2920 124.6128 124.8478 125.0772 125.2897 125.6787 125.8920 126.1304 126.3590 126.6180 126.8118 126.9809 127.0818 127.0944 127.3362 127.3984 127.5252 127.6771 127.8086 128.1108 128.1587 128.3921 128.4769 128.7107 129.0028 129.0872 129.5218 129.7677 129.9640 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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 Si F O O C C C 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 H H H H H H H H H H 0.468837 -0.216962 -0.325938 -0.328563 -0.261248 -0.151910 -0.141307 -0.459175 -0.434021 -0.107571 -0.099025 -0.160027 -0.027285 -0.275259 -0.295103 0.374786 -0.135225 -0.158023 0.163250 -0.210160 0.253135 0.074758 -0.278222 0.359048 -0.271911 -0.203292 -0.128629 -0.195886 -0.166834 0.071422 0.098792 0.085798 0.092563 0.103807 0.104474 0.100388 0.114082 0.099836 0.111508 0.101424 0.092789 0.143344 0.144725 0.131293 0.140342 0.103287 0.143500 0.146667 0.079625 0.096266 0.089992 0.089453 0.087556 0.145416 0.149786 0.154934 0.158788 0.155905 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 Si F O O C C C 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 H H H H H H H H H H 13.5312 9.2170 8.3259 8.3286 6.2612 6.1519 6.1413 6.4592 6.4340 6.1076 6.0990 6.1600 6.0273 6.2753 6.2951 5.6252 6.1352 6.1580 5.8368 6.2102 5.7469 5.9252 6.2782 5.6410 6.2719 6.2033 6.1286 6.1959 6.1668 0.9286 0.9012 0.9142 0.9074 0.8962 0.8955 0.8996 0.8859 0.9002 0.8885 0.8986 0.9072 0.8567 0.8553 0.8687 0.8597 0.8967 0.8565 0.8533 0.9204 0.9037 0.9100 0.9105 0.9124 0.8546 0.8502 0.8451 0.8412 0.8441 14.0000 9.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4688 -0.2170 -0.3259 -0.3286 -0.2612 -0.1519 -0.1413 -0.4592 -0.4340 -0.1076 -0.0990 -0.1600 -0.0273 -0.2753 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